diff --git a/.github/CHANGELOG.md b/.github/CHANGELOG.md index 6d492e8..9e228b5 100644 --- a/.github/CHANGELOG.md +++ b/.github/CHANGELOG.md @@ -7,7 +7,7 @@ * Add `bmax` CLI argument for max. bond length (920202b) * Add `com` and `exitcom` CLI argument for `gui:0` and on-exit command sequences, respectively * Add `colors` CLI argument for colorscheme (#29) -* Python integration (#28, see https://github.com/aligfellow/xyzrender) +* Python integration (#28, see https://github.com/aligfellow/xyzrender, #35) ### Improvements * New colors by @iribirii (#2, #13, #15, #29) @@ -15,6 +15,7 @@ * Add CLI option to disable centering of molecules (#14) * Disable default rotation wrt inertia axis for z-matrix input and add a CLI option to force it (#14) * Read molecules from the standard input +* Show infrared intensities and mode masses * Improve data structures and code readability ### Fixes @@ -27,7 +28,7 @@ ### Coming in the next version: * extended xyz (#16, #17) * high-symmetry determination bugs (#21) -* how to build on mac +* how to build on mac (#34) **Full Changelog**: https://github.com/briling/v/compare/v2.0...v3.0rc5 diff --git a/mol/Cat1_2_CfA_Cf0.com b/mol/Cat1_2_CfA_Cf0.com new file mode 100644 index 0000000..df51c95 --- /dev/null +++ b/mol/Cat1_2_CfA_Cf0.com @@ -0,0 +1,93 @@ +%nprocs=36 +%mem=36000MB +%chk=Cat1_TSOA_CfA_Cf0_IRCf.chk +# IRC=(forward,maxpoints=100,recalc=50,calcfc,maxcycle=40,tight,cartesian,lqa,stepsize=30) pbe1pbe/gen pseudo=read empiricaldispersion=gd3bj + +Cat1_TSOA_CfA_Cf0_IRCf + +0 2 +C 0.226025 -1.199781 -0.990960 +C 0.906590 -0.472939 -1.988097 +C 2.257942 -0.694406 -2.200195 +C 2.968596 -1.672907 -1.482188 +C 2.248169 -2.471870 -0.588012 +C 0.889059 -2.269669 -0.361212 +H 0.379547 0.293085 -2.559998 +H 2.785251 -0.086750 -2.942078 +C 4.446304 -1.841789 -1.667876 +H 4.787385 -2.830132 -1.328000 +H 4.741661 -1.722257 -2.721249 +H 5.002351 -1.084775 -1.086998 +H 2.761867 -3.277266 -0.054314 +H 0.340645 -2.921081 0.323299 +I -2.037543 -1.508522 -1.237956 +Br -1.946028 -0.099408 2.507149 +Ni -0.602652 -0.078248 0.529733 +N -0.470662 1.792281 -0.313301 +C -1.487198 2.510389 -0.812804 +C -1.236484 3.709338 -1.493919 +C 0.066821 4.162311 -1.632043 +C 1.099058 3.438328 -1.045717 +C 0.790607 2.256396 -0.374024 +C 1.803856 1.488673 0.388765 +C 3.158586 1.821489 0.386982 +C 4.018133 1.112129 1.217212 +C 3.498983 0.117259 2.032990 +C 2.131723 -0.182462 1.977209 +N 1.325664 0.487645 1.143077 +C -2.880605 2.019969 -0.610393 +H -2.075207 4.275871 -1.901568 +H 0.278964 5.090782 -2.166796 +H 2.123397 3.805062 -1.090897 +H 3.539767 2.620991 -0.246727 +H 5.084504 1.347853 1.237592 +H 4.139887 -0.439316 2.718728 +C 1.538455 -1.243996 2.840080 +H -2.976069 1.542219 0.377073 +H -3.135418 1.257681 -1.361965 +H -3.596833 2.847581 -0.697515 +H 1.437159 -2.181022 2.271773 +H 0.527381 -0.953267 3.163553 +H 2.176065 -1.441619 3.711776 + +-Ni -Zn -Br -I 0 +Def2TZVP +**** +-C -H -N -O -F -Cl 0 +Def2SVP +**** + +-Ni -Zn -Br -I 0 +Def2TZVP + +--Link1-- +%nprocs=36 +%mem=36000MB +%chk=Cat1_TSOA_CfA_Cf0_IRCf.chk +#p pbe1pbe/gen opt=(nolinear,maxstep=20) pseudo=read empiricaldispersion=gd3bj freq=noraman geom=check guess=read + +Cat1_TSOA_CfA_Cf0_IRCf + +0 2 + +-Ni -Zn -Br -I 0 +Def2TZVP +**** +-C -H -N -O -F -Cl 0 +Def2SVP +**** + +-Ni -Zn -Br -I 0 +Def2TZVP + +--Link1-- +%nprocs=36 +%mem=36000MB +%chk=Cat1_TSOA_CfA_Cf0_IRCf.chk +#p m06/Def2TZVP scrf=(smd,solvent=1,4-Dioxane) geom=check guess=read + +Cat1_TSOA_CfA_Cf0_IRCf + +0 2 + + diff --git a/mol/Cat1_2_CfA_Cf0.log b/mol/Cat1_2_CfA_Cf0.log new file mode 100644 index 0000000..a4123d4 --- /dev/null +++ b/mol/Cat1_2_CfA_Cf0.log @@ -0,0 +1,90689 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1.exe "/tmp/gallarat/13126481.slurm/Gau-614016.inp" -scrdir="/tmp/gallarat/13126481.slurm/" + Entering Link 1 = /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1.exe PID= 614017. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 19-Dec-2023 + ****************************************** + %nprocs=36 + Will use up to 36 processors via shared memory. + %mem=36000MB + %chk=Cat1_TSOA_CfA_Cf0_IRCf.chk + ---------------------------------------------------------------------- + # IRC=(forward,maxpoints=100,recalc=50,calcfc,maxcycle=40,tight,cartes + ian,lqa,stepsize=30) pbe1pbe/gen pseudo=read empiricaldispersion=gd3bj + ---------------------------------------------------------------------- + 1/6=40,7=10,10=4,18=10,22=1,26=3,38=1,39=30,42=100,44=1,45=2,71=50,172=1/1,23; + 2/12=2,17=6,18=5,29=1,40=1/2; + 3/5=7,11=2,16=1,17=8,25=1,30=1,71=2,74=-13,124=41,140=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1,13=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/10=1,25=1/1,2,3,16; + 1/6=40,7=10,10=4,18=10,22=1,26=3,39=30,42=100,44=1,45=2,71=50/23(2); + 2/29=1/2; + 99/5=20/99; + 2/29=1/2; + 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=2,74=-13,82=7,124=41,140=1/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1,13=1/2; + 7/10=1,25=1/1,2,3,16; + 1/6=40,7=10,18=10,22=1,26=3,39=30,42=100,44=1,45=2,71=50/23(-8); + 2/29=1/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/5=20,9=1/99; + ---------------------- + Cat1_TSOA_CfA_Cf0_IRCf + ---------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C 0.22603 -1.19978 -0.99096 + C 0.90659 -0.47294 -1.9881 + C 2.25794 -0.69441 -2.20019 + C 2.9686 -1.67291 -1.48219 + C 2.24817 -2.47187 -0.58801 + C 0.88906 -2.26967 -0.36121 + H 0.37955 0.29309 -2.56 + H 2.78525 -0.08675 -2.94208 + C 4.4463 -1.84179 -1.66788 + H 4.78739 -2.83013 -1.328 + H 4.74166 -1.72226 -2.72125 + H 5.00235 -1.08478 -1.087 + H 2.76187 -3.27727 -0.05431 + H 0.34065 -2.92108 0.3233 + I -2.03754 -1.50852 -1.23796 + Br -1.94603 -0.09941 2.50715 + Ni -0.60265 -0.07825 0.52973 + N -0.47066 1.79228 -0.3133 + C -1.4872 2.51039 -0.8128 + C -1.23648 3.70934 -1.49392 + C 0.06682 4.16231 -1.63204 + C 1.09906 3.43833 -1.04572 + C 0.79061 2.2564 -0.37402 + C 1.80386 1.48867 0.38877 + C 3.15859 1.82149 0.38698 + C 4.01813 1.11213 1.21721 + C 3.49898 0.11726 2.03299 + C 2.13172 -0.18246 1.97721 + N 1.32566 0.48765 1.14308 + C -2.88061 2.01997 -0.61039 + H -2.07521 4.27587 -1.90157 + H 0.27896 5.09078 -2.1668 + H 2.1234 3.80506 -1.0909 + H 3.53977 2.62099 -0.24673 + H 5.0845 1.34785 1.23759 + H 4.13989 -0.43932 2.71873 + C 1.53846 -1.244 2.84008 + H -2.97607 1.54222 0.37707 + H -3.13542 1.25768 -1.36197 + H -3.59683 2.84758 -0.69752 + H 1.43716 -2.18102 2.27177 + H 0.52738 -0.95327 3.16355 + H 2.17606 -1.44162 3.71178 + + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + ------------------------------------------------------------------------ + INPUT DATA FOR L123 + ------------------------------------------------------------------------ + GENERAL PARAMETERS: + Rxn path following direction = Forward + Maximum points per path = 100 + Step size = 0.300 bohr + Integration scheme = LQA + Initial Hessian = CalcFC + Hessian evaluation = Analytic every 50 predictor steps + = Update at all corrector steps + Hessian updating method = Bofill + ------------------------------------------------------------------------ + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.226025 -1.199781 -0.990960 + 2 6 0 0.906590 -0.472939 -1.988097 + 3 6 0 2.257942 -0.694406 -2.200195 + 4 6 0 2.968596 -1.672907 -1.482188 + 5 6 0 2.248169 -2.471870 -0.588012 + 6 6 0 0.889059 -2.269669 -0.361212 + 7 1 0 0.379547 0.293085 -2.559998 + 8 1 0 2.785251 -0.086750 -2.942078 + 9 6 0 4.446304 -1.841789 -1.667876 + 10 1 0 4.787385 -2.830132 -1.328000 + 11 1 0 4.741661 -1.722257 -2.721249 + 12 1 0 5.002351 -1.084775 -1.086998 + 13 1 0 2.761867 -3.277266 -0.054314 + 14 1 0 0.340645 -2.921081 0.323299 + 15 53 0 -2.037543 -1.508522 -1.237956 + 16 35 0 -1.946028 -0.099408 2.507149 + 17 28 0 -0.602652 -0.078248 0.529733 + 18 7 0 -0.470662 1.792281 -0.313301 + 19 6 0 -1.487198 2.510389 -0.812804 + 20 6 0 -1.236484 3.709338 -1.493919 + 21 6 0 0.066821 4.162311 -1.632043 + 22 6 0 1.099058 3.438328 -1.045717 + 23 6 0 0.790607 2.256396 -0.374024 + 24 6 0 1.803856 1.488673 0.388765 + 25 6 0 3.158586 1.821489 0.386982 + 26 6 0 4.018133 1.112129 1.217212 + 27 6 0 3.498983 0.117259 2.032990 + 28 6 0 2.131723 -0.182462 1.977209 + 29 7 0 1.325664 0.487645 1.143077 + 30 6 0 -2.880605 2.019969 -0.610393 + 31 1 0 -2.075207 4.275871 -1.901568 + 32 1 0 0.278964 5.090782 -2.166796 + 33 1 0 2.123397 3.805062 -1.090897 + 34 1 0 3.539767 2.620991 -0.246727 + 35 1 0 5.084504 1.347853 1.237592 + 36 1 0 4.139887 -0.439316 2.718728 + 37 6 0 1.538455 -1.243996 2.840080 + 38 1 0 -2.976069 1.542219 0.377073 + 39 1 0 -3.135418 1.257681 -1.361965 + 40 1 0 -3.596833 2.847581 -0.697515 + 41 1 0 1.437159 -2.181022 2.271773 + 42 1 0 0.527381 -0.953267 3.163553 + 43 1 0 2.176065 -1.441619 3.711776 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.409166 0.000000 + 3 C 2.417921 1.385708 0.000000 + 4 C 2.826101 2.438798 1.406424 0.000000 + 5 C 2.422735 2.784923 2.399710 1.398895 0.000000 + 6 C 1.407429 2.423902 2.781574 2.436634 1.392661 + 7 H 2.171197 1.091622 2.152432 3.424905 3.876268 + 8 H 3.405193 2.142099 1.094391 2.163513 3.393948 + 9 C 4.322169 3.808657 2.527604 1.498874 2.528815 + 10 H 4.855682 4.588317 3.423468 2.161235 2.668998 + 11 H 4.863934 4.099522 2.738035 2.163670 3.366025 + 12 H 4.778676 4.238111 2.987202 2.153656 3.123866 + 13 H 3.409361 3.878894 3.395572 2.157667 1.094249 + 14 H 2.168707 3.414124 3.873258 3.424011 2.161233 + 15 I 2.297840 3.209838 4.476592 5.014788 4.440472 + 16 Br 4.262089 5.337058 6.339280 6.522594 5.727118 + 17 Ni 2.063262 2.961935 4.001894 4.398247 3.886639 + 18 N 3.145954 3.135759 4.145993 5.020191 5.064631 + 19 C 4.090505 4.001472 5.120707 6.148345 6.231084 + 20 C 5.146975 4.725296 5.665933 6.830183 7.153377 + 21 C 5.402626 4.724143 5.358312 6.518629 7.061207 + 22 C 4.719877 4.027795 4.444696 5.459890 6.038244 + 23 C 3.555914 3.173004 3.767652 4.627211 4.952452 + 24 C 3.408955 3.209748 3.416832 3.853917 4.103341 + 25 C 4.430204 3.997110 3.719459 3.967455 4.495821 + 26 C 4.959943 4.740058 4.247412 4.018049 4.385961 + 27 C 4.646625 4.820578 4.485403 3.980261 3.890730 + 28 C 3.671056 4.160406 4.210549 3.858654 3.440248 + 29 N 2.934404 3.301908 3.666586 3.776139 3.550551 + 30 C 4.490297 4.738724 6.024945 6.972124 6.817730 + 31 H 6.008963 5.608012 6.600683 7.810492 8.120900 + 32 H 6.399732 5.601860 6.114399 7.310971 7.972705 + 33 H 5.353360 4.537277 4.636147 5.556583 6.298280 + 34 H 5.112051 4.420225 4.055980 4.504460 5.265162 + 35 H 5.921292 5.583486 4.896800 4.582495 5.095872 + 36 H 5.445953 5.710476 5.272816 4.532258 4.317916 + 37 C 4.049851 4.930018 5.120945 4.572884 3.709876 + 38 H 4.432097 4.972920 6.248174 7.009488 6.658601 + 39 H 4.180438 4.441274 5.796689 6.772133 6.594813 + 40 H 5.575078 5.742149 7.005863 8.009705 7.903961 + 41 H 3.615952 4.620124 4.783535 4.086038 2.986754 + 42 H 4.172716 5.187872 5.641954 5.297199 4.397898 + 43 H 5.096751 5.919329 5.959566 5.259169 4.422080 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.414963 0.000000 + 8 H 3.875764 2.465293 0.000000 + 9 C 3.813718 4.678897 2.731822 0.000000 + 10 H 4.055335 5.540879 3.760310 1.099397 0.000000 + 11 H 4.551041 4.807873 2.559529 1.100508 1.780624 + 12 H 4.341648 5.043664 3.058252 1.104390 1.774983 + 13 H 2.148685 4.970041 4.303385 2.738887 2.434118 + 14 H 1.092543 4.318076 4.967114 4.688932 4.744318 + 15 I 3.148496 3.291794 5.308937 6.506625 6.952295 + 16 Br 4.579874 5.589126 7.216594 7.831260 8.216086 + 17 Ni 2.796661 3.263287 4.850921 5.782000 6.330603 + 18 N 4.283757 2.831623 4.587177 6.262419 7.074134 + 19 C 5.357190 3.384355 5.434405 7.408039 8.255724 + 20 C 6.445889 3.926686 5.716800 7.946027 8.892648 + 21 C 6.607681 3.991216 5.211581 7.431714 8.442181 + 22 C 5.752728 3.564168 4.343456 6.282577 7.278532 + 23 C 4.527154 2.966824 4.007972 5.642100 6.538889 + 24 C 3.940108 3.486157 3.813084 4.722741 5.522753 + 25 C 4.737945 4.329407 3.855307 4.393207 5.218403 + 26 C 4.870224 5.308244 4.500778 4.151228 4.755131 + 27 C 4.270987 5.554938 5.030143 4.293215 4.652241 + 28 C 3.371774 4.886974 4.963431 4.625721 4.998710 + 29 N 3.171165 3.826977 4.375936 4.802719 5.394199 + 30 C 5.716070 4.172730 6.478962 8.349553 9.101456 + 31 H 7.348718 4.724609 6.613560 8.944858 9.895425 + 32 H 7.603196 4.814833 5.804255 8.104084 9.152613 + 33 H 6.241665 4.187273 4.360175 6.133166 7.153939 + 34 H 5.563984 4.556025 3.894364 4.770522 5.695651 + 35 H 5.765796 6.137658 4.981395 4.361520 4.911833 + 36 H 4.837779 6.522386 5.831301 4.615530 4.744603 + 37 C 3.423739 5.732934 6.027194 5.397649 5.517632 + 38 H 5.478574 4.631078 6.845664 8.409813 9.071711 + 39 H 5.444274 3.836757 6.273641 8.196512 8.915278 + 40 H 6.813411 5.079950 7.374236 9.360761 10.145395 + 41 H 2.690889 5.530439 5.778198 4.968991 4.960214 + 42 H 3.779907 5.859546 6.567158 6.284118 6.468717 + 43 H 4.351009 6.750691 6.817665 5.852758 5.843484 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773448 0.000000 + 13 H 3.667449 3.300488 0.000000 + 14 H 5.484104 5.205042 2.476242 0.000000 + 15 I 6.942870 7.054251 5.250124 3.176259 0.000000 + 16 Br 8.642625 7.884720 6.230903 4.237914 4.002473 + 17 Ni 6.467869 5.919711 4.679190 3.002353 2.688740 + 18 N 6.731902 6.231367 6.018025 4.824859 3.769006 + 19 C 7.768921 7.423923 7.219890 5.842312 4.078637 + 20 C 8.169870 7.878589 8.177525 7.053515 5.285194 + 21 C 7.593987 7.224157 8.068445 7.353420 6.061518 + 22 C 6.535105 5.974601 6.989064 6.549159 5.860593 + 23 C 6.078649 5.423149 5.882984 5.243567 4.787423 + 24 C 5.349108 4.362440 4.881422 4.646633 5.136706 + 25 C 4.972460 3.744123 5.133170 5.516957 6.381940 + 26 C 4.905987 3.332335 4.739385 5.530803 7.040375 + 27 C 5.246985 3.665969 4.052527 4.704216 6.632901 + 28 C 5.590908 4.294652 3.755260 3.666526 5.429411 + 29 N 5.611214 4.578621 4.203686 3.641663 4.578773 + 30 C 8.749795 8.485728 7.759344 5.971784 3.681690 + 31 H 9.116968 8.915822 9.157484 7.910910 5.822457 + 32 H 8.163368 7.849449 8.980624 8.390133 7.055477 + 33 H 6.329661 5.674407 7.186203 7.100645 6.750498 + 34 H 5.141168 4.071598 5.952444 6.424475 7.010121 + 35 H 5.021508 3.365731 5.334359 6.447009 8.062926 + 36 H 5.621514 3.955251 4.200317 5.131421 7.413447 + 37 C 6.435654 5.238880 3.742785 3.252929 5.430296 + 38 H 8.934190 8.526417 7.505827 5.560983 3.577174 + 39 H 8.530888 8.472661 7.553388 5.690798 2.978689 + 40 H 9.721595 9.463672 8.852148 7.058559 4.658229 + 41 H 6.005037 5.019332 2.892626 2.355118 4.984376 + 42 H 7.278901 6.173316 4.555060 3.460376 5.124493 + 43 H 6.931439 5.580633 4.230390 4.127875 6.500678 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.390665 0.000000 + 18 N 3.702719 2.055968 0.000000 + 19 C 4.247782 3.047272 1.341092 0.000000 + 20 C 5.569429 4.340820 2.378119 1.401518 0.000000 + 21 C 6.272696 4.806642 2.764961 2.411426 1.386675 + 22 C 5.866087 4.212383 2.389545 2.757542 2.393551 + 23 C 4.619539 2.865050 1.345321 2.333546 2.733917 + 24 C 4.590336 2.875134 2.399689 3.649481 4.209456 + 25 C 5.851670 4.216194 3.696308 4.847409 5.139884 + 26 C 6.221172 4.820921 4.791071 6.031979 6.458074 + 27 C 5.469910 4.372804 4.906003 6.219937 6.911351 + 28 C 4.112881 3.095619 3.989794 5.303980 6.208032 + 29 N 3.592950 2.101149 2.655165 3.978587 4.888523 + 30 C 3.883846 3.300223 2.438838 1.490995 2.517483 + 31 H 6.212611 5.199807 3.356393 2.155943 1.091143 + 32 H 7.330377 5.896388 3.857135 3.407499 2.158178 + 33 H 6.689622 5.013769 3.374179 3.845765 3.385320 + 34 H 6.714041 5.004839 4.095697 5.059946 5.054954 + 35 H 7.289357 5.905808 5.784691 6.981610 7.279605 + 36 H 6.099071 5.235814 5.952343 7.268876 7.991439 + 37 C 3.682736 3.358722 4.816569 6.049260 7.142783 + 38 H 2.879783 2.877903 2.610788 2.137732 3.350100 + 39 H 4.269237 3.431928 2.913146 2.141841 3.103866 + 40 H 4.656154 4.362537 3.321780 2.139521 2.635931 + 41 H 3.979255 3.408400 5.109748 6.330546 7.484995 + 42 H 2.697720 2.996605 4.541215 5.645074 6.822254 + 43 H 4.499367 4.439082 5.802113 7.036312 8.079425 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390483 0.000000 + 23 C 2.395619 1.394015 0.000000 + 24 C 3.774824 2.521038 1.482538 0.000000 + 25 C 4.372061 2.984703 2.524995 1.395014 0.000000 + 26 C 5.747585 4.364980 3.776017 2.393978 1.389710 + 27 C 6.447841 5.125190 4.207722 2.730880 2.393661 + 28 C 6.013948 4.828519 3.643476 2.328807 2.756645 + 29 N 4.773798 3.680856 2.390891 1.341533 2.389649 + 30 C 3.784272 4.247230 3.686403 4.819208 6.124213 + 31 H 2.161903 3.392627 3.824207 5.297285 6.217237 + 32 H 1.092256 2.158698 3.392573 4.672406 5.049978 + 33 H 2.156379 1.088947 2.165318 2.767158 2.681474 + 34 H 4.044270 2.695085 2.776151 2.167806 1.089077 + 35 H 6.429084 5.046520 4.675501 3.391606 2.158015 + 36 H 7.529545 6.201114 5.296192 3.821375 3.392820 + 37 C 7.168943 6.100545 4.810664 3.680606 4.247318 + 38 H 4.490057 4.714469 3.906667 4.780239 6.141016 + 39 H 4.331761 4.773471 4.169788 5.245459 6.556766 + 40 H 4.003026 4.745695 4.438894 5.673982 6.918431 + 41 H 7.573340 6.534305 5.206626 4.140875 4.747193 + 42 H 7.027019 6.109900 4.783898 3.910487 4.725659 + 43 H 8.025543 6.899824 5.682303 4.446072 4.761037 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.387363 0.000000 + 28 C 2.410831 1.400837 0.000000 + 29 N 2.764935 2.377487 1.339608 0.000000 + 30 C 7.194227 7.162885 6.055561 4.807845 0.000000 + 31 H 7.540878 7.990394 7.253958 5.931816 2.721193 + 32 H 6.423595 7.262414 6.957916 5.765389 4.672811 + 33 H 4.021104 5.025017 5.031271 4.078268 5.334555 + 34 H 2.156065 3.386362 3.845495 3.374162 6.458688 + 35 H 1.092304 2.158911 3.407024 3.857171 8.204252 + 36 H 2.162488 1.091224 2.156049 3.355858 8.149751 + 37 C 3.786004 2.519540 1.491096 2.433861 6.487474 + 38 H 7.057597 6.833657 5.623566 4.494863 1.101112 + 39 H 7.605697 7.539334 6.400537 5.173920 1.100397 + 40 H 8.041497 8.078423 7.010825 5.760907 1.097959 + 41 H 4.314901 3.096810 2.136218 2.899684 6.678195 + 42 H 4.498828 3.354790 2.139034 2.606877 5.890430 + 43 H 4.017175 2.645474 2.143867 3.323170 7.498910 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505304 0.000000 + 33 H 4.301991 2.492502 0.000000 + 34 H 6.083178 4.518780 2.029963 0.000000 + 35 H 8.347998 6.978008 4.497543 2.492046 0.000000 + 36 H 9.066836 8.328088 6.049316 4.303434 2.506000 + 37 C 8.124698 8.172181 6.425552 5.335893 4.675480 + 38 H 3.671050 5.445990 5.768878 6.633928 8.108706 + 39 H 3.244178 5.196000 5.849595 6.903656 8.621656 + 40 H 2.409378 4.713018 5.813136 7.154412 9.019947 + 41 H 8.452512 8.597758 6.900121 5.815766 5.179345 + 42 H 7.731287 8.062559 6.579461 5.786173 5.456359 + 43 H 9.070426 8.990487 7.113094 5.833886 4.728822 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.725745 0.000000 + 38 H 7.748978 5.848959 0.000000 + 39 H 8.512457 6.764663 1.769352 0.000000 + 40 H 9.073657 7.458335 1.801127 1.783866 0.000000 + 41 H 3.246236 1.100569 6.076923 6.777698 7.710032 + 42 H 3.675896 1.100649 5.125045 6.227736 6.809070 + 43 H 2.418130 1.097932 6.824076 7.825658 8.435961 + 41 42 43 + 41 H 0.000000 + 42 H 1.769279 0.000000 + 43 H 1.779412 1.804770 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1829132 0.1418279 0.1331137 + General basis read from cards: (5D, 7F) + ====================================================================================================== + Pseudopotential Parameters + ====================================================================================================== + Center Atomic Valence Angular Power + Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient + ====================================================================================================== + 1 6 + No pseudopotential on this center. + 2 6 + No pseudopotential on this center. + 3 6 + No pseudopotential on this center. + 4 6 + No pseudopotential on this center. + 5 6 + No pseudopotential on this center. + 6 6 + No pseudopotential on this center. + 7 1 + No pseudopotential on this center. + 8 1 + No pseudopotential on this center. + 9 6 + No pseudopotential on this center. + 10 1 + No pseudopotential on this center. + 11 1 + No pseudopotential on this center. + 12 1 + No pseudopotential on this center. + 13 1 + No pseudopotential on this center. + 14 1 + No pseudopotential on this center. + 15 53 25 + G and up + 2 1.0000000 0.00000000 0.00000000 + S - G + 2 40.0158350 49.99429300 0.00000000 + 2 17.4297470 281.02531700 0.00000000 + 2 9.0054840 61.57332600 0.00000000 + P - G + 2 15.3554660 67.44284100 -134.88568300 + 2 14.9718330 134.88113700 134.88113700 + 2 8.9601640 14.67505100 -29.35010100 + 2 8.2590960 29.37566600 29.37566600 + D - G + 2 15.0689080 35.43952900 -35.43952900 + 2 14.5553220 53.17605700 35.45070400 + 2 6.7186470 9.06719500 -9.06719500 + 2 6.4563930 13.20693700 8.80462400 + 2 1.1917790 0.08933500 -0.08933500 + 2 1.2911570 0.05238000 0.03492000 + F - G + 2 19.4586090 -21.84204000 14.56136000 + 2 19.3492600 -28.46819100 -14.23409500 + 2 4.8237670 -0.24371300 0.16247500 + 2 4.8843150 -0.32080400 -0.16040200 + 16 35 + No pseudopotential on this center. + 17 28 + No pseudopotential on this center. + 18 7 + No pseudopotential on this center. + 19 6 + No pseudopotential on this center. + 20 6 + No pseudopotential on this center. + 21 6 + No pseudopotential on this center. + 22 6 + No pseudopotential on this center. + 23 6 + No pseudopotential on this center. + 24 6 + No pseudopotential on this center. + 25 6 + No pseudopotential on this center. + 26 6 + No pseudopotential on this center. + 27 6 + No pseudopotential on this center. + 28 6 + No pseudopotential on this center. + 29 7 + No pseudopotential on this center. + 30 6 + No pseudopotential on this center. + 31 1 + No pseudopotential on this center. + 32 1 + No pseudopotential on this center. + 33 1 + No pseudopotential on this center. + 34 1 + No pseudopotential on this center. + 35 1 + No pseudopotential on this center. + 36 1 + No pseudopotential on this center. + 37 6 + No pseudopotential on this center. + 38 1 + No pseudopotential on this center. + 39 1 + No pseudopotential on this center. + 40 1 + No pseudopotential on this center. + 41 1 + No pseudopotential on this center. + 42 1 + No pseudopotential on this center. + 43 1 + No pseudopotential on this center. + ====================================================================================================== + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3693.2327117016 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3693.1615479095 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24480 LenP2D= 63959. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.36D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 100 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.23549657 A.U. after 32 cycles + NFock= 32 Conv=0.60D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.9982 S= 0.6172 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.9982, after 0.7555 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.81408950D-01 + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24480 LenP2D= 63959. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Number of processors reduced to 14 by ecpmxn. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 44 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=1111111111111111111111111111111111111111111 + Differentiating once with respect to nuclear coordinates. + Defaulting to unpruned grid for atomic number 53. + CalDSu exits because no D1Ps are significant. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 126 vectors produced by pass 0 Test12= 9.74D-14 1.00D-09 XBig12= 3.19D-01 1.74D-01. + AX will form 126 AO Fock derivatives at one time. + 126 vectors produced by pass 1 Test12= 9.74D-14 1.00D-09 XBig12= 6.42D-02 5.36D-02. + 126 vectors produced by pass 2 Test12= 9.74D-14 1.00D-09 XBig12= 2.32D-03 8.18D-03. + 126 vectors produced by pass 3 Test12= 9.74D-14 1.00D-09 XBig12= 7.36D-05 1.03D-03. + 126 vectors produced by pass 4 Test12= 9.74D-14 1.00D-09 XBig12= 1.27D-06 1.42D-04. + 126 vectors produced by pass 5 Test12= 9.74D-14 1.00D-09 XBig12= 1.03D-08 1.04D-05. + 116 vectors produced by pass 6 Test12= 9.74D-14 1.00D-09 XBig12= 6.32D-11 6.82D-07. + 49 vectors produced by pass 7 Test12= 9.74D-14 1.00D-09 XBig12= 3.49D-13 3.67D-08. + 1 vectors produced by pass 8 Test12= 9.74D-14 1.00D-09 XBig12= 2.05D-15 3.48D-09. + InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 + Solved reduced A of dimension 922 with 132 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -483.15498-300.14527 -62.55533 -56.32725 -56.32649 + Alpha occ. eigenvalues -- -56.32619 -35.89663 -31.28993 -31.28342 -31.27159 + Alpha occ. eigenvalues -- -14.44253 -14.43633 -10.31491 -10.31235 -10.31005 + Alpha occ. eigenvalues -- -10.30604 -10.28476 -10.28146 -10.27718 -10.27696 + Alpha occ. eigenvalues -- -10.27422 -10.27070 -10.26754 -10.24742 -10.24400 + Alpha occ. eigenvalues -- -10.24337 -10.24320 -10.24272 -10.24055 -10.23322 + Alpha occ. eigenvalues -- -10.23197 -8.67420 -6.88057 -6.47982 -6.47729 + Alpha occ. eigenvalues -- -6.47641 -4.89382 -4.88497 -4.88409 -4.09527 + Alpha occ. eigenvalues -- -2.68788 -2.67429 -2.64927 -2.56637 -2.56574 + Alpha occ. eigenvalues -- -2.56505 -2.56297 -2.56292 -1.92067 -1.91821 + Alpha occ. eigenvalues -- -1.91734 -1.90958 -1.90955 -1.02026 -0.99472 + Alpha occ. eigenvalues -- -0.88260 -0.85822 -0.85672 -0.84860 -0.81187 + Alpha occ. eigenvalues -- -0.79670 -0.76680 -0.74784 -0.72539 -0.71756 + Alpha occ. eigenvalues -- -0.70502 -0.68384 -0.67237 -0.66411 -0.65234 + Alpha occ. eigenvalues -- -0.63001 -0.62555 -0.59593 -0.57579 -0.55347 + Alpha occ. eigenvalues -- -0.54043 -0.52005 -0.51305 -0.50823 -0.48955 + Alpha occ. eigenvalues -- -0.48427 -0.47055 -0.46755 -0.46438 -0.46192 + Alpha occ. eigenvalues -- -0.45946 -0.44755 -0.43935 -0.43680 -0.42353 + Alpha occ. eigenvalues -- -0.41764 -0.41111 -0.40655 -0.40437 -0.40326 + Alpha occ. eigenvalues -- -0.40107 -0.39877 -0.39210 -0.38096 -0.36584 + Alpha occ. eigenvalues -- -0.35678 -0.35323 -0.34511 -0.33167 -0.32648 + Alpha occ. eigenvalues -- -0.32020 -0.31428 -0.30851 -0.29622 -0.28877 + Alpha occ. eigenvalues -- -0.28059 -0.27511 -0.26807 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Alpha virt. eigenvalues -- 2.82745 2.84832 2.85459 2.87885 2.89688 + Alpha virt. eigenvalues -- 2.91593 2.95023 2.95310 2.96142 2.97004 + Alpha virt. eigenvalues -- 2.97107 2.97742 2.99065 3.01527 3.02009 + Alpha virt. eigenvalues -- 3.07145 3.08085 3.09005 3.09987 3.11133 + Alpha virt. eigenvalues -- 3.11622 3.12353 3.13444 3.15797 3.17220 + Alpha virt. eigenvalues -- 3.19127 3.21788 3.23682 3.28616 3.31574 + Alpha virt. eigenvalues -- 3.47655 3.55955 3.56116 3.67890 3.92119 + Alpha virt. eigenvalues -- 4.14817 4.17818 4.21530 4.24460 4.26607 + Alpha virt. eigenvalues -- 4.37756 4.40411 4.45519 4.50860 4.54196 + Alpha virt. eigenvalues -- 4.73994 5.53802 5.54846 5.56186 5.57035 + Alpha virt. eigenvalues -- 5.57512 5.58383 5.59440 7.59294 34.57986 + Alpha virt. eigenvalues -- 34.61759 34.75744 42.86235 118.20861 + Beta occ. eigenvalues -- -483.15487-300.14468 -62.55527 -56.32715 -56.32633 + Beta occ. eigenvalues -- -56.32613 -35.86229 -31.25535 -31.25314 -31.25063 + Beta occ. 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1.15183 1.15950 1.16276 1.17712 + Beta virt. eigenvalues -- 1.18271 1.19604 1.20539 1.21938 1.22229 + Beta virt. eigenvalues -- 1.23163 1.23818 1.24399 1.24841 1.25113 + Beta virt. eigenvalues -- 1.25991 1.26910 1.27681 1.28761 1.29020 + Beta virt. eigenvalues -- 1.30274 1.30984 1.33160 1.34479 1.35677 + Beta virt. eigenvalues -- 1.36262 1.38388 1.40309 1.40832 1.41561 + Beta virt. eigenvalues -- 1.41936 1.43142 1.44070 1.45051 1.45946 + Beta virt. eigenvalues -- 1.46891 1.48061 1.48570 1.49535 1.50748 + Beta virt. eigenvalues -- 1.51775 1.52283 1.53350 1.53780 1.54789 + Beta virt. eigenvalues -- 1.55397 1.56317 1.57157 1.57431 1.58602 + Beta virt. eigenvalues -- 1.59586 1.60719 1.62265 1.63483 1.63742 + Beta virt. eigenvalues -- 1.63759 1.65002 1.65199 1.66777 1.67649 + Beta virt. eigenvalues -- 1.67872 1.68447 1.69550 1.70009 1.70357 + Beta virt. eigenvalues -- 1.70720 1.71215 1.71946 1.72576 1.72992 + Beta virt. eigenvalues -- 1.73865 1.73965 1.74796 1.75520 1.75683 + Beta virt. eigenvalues -- 1.76990 1.77321 1.77748 1.78368 1.78709 + Beta virt. eigenvalues -- 1.79423 1.79904 1.80334 1.80522 1.81094 + Beta virt. eigenvalues -- 1.81240 1.81940 1.82636 1.83117 1.83737 + Beta virt. eigenvalues -- 1.84348 1.85998 1.86171 1.86673 1.87228 + Beta virt. eigenvalues -- 1.88222 1.88565 1.89814 1.90590 1.91635 + Beta virt. eigenvalues -- 1.92401 1.93082 1.93477 1.94389 1.95669 + Beta virt. eigenvalues -- 1.96175 1.97510 1.97843 1.99241 2.01336 + Beta virt. eigenvalues -- 2.01840 2.02034 2.04064 2.04922 2.05409 + Beta virt. eigenvalues -- 2.06324 2.07511 2.07875 2.08746 2.09289 + Beta virt. eigenvalues -- 2.09462 2.11114 2.12549 2.15151 2.15790 + Beta virt. eigenvalues -- 2.16351 2.17461 2.18854 2.19671 2.21897 + Beta virt. eigenvalues -- 2.23174 2.23479 2.24616 2.25928 2.26685 + Beta virt. eigenvalues -- 2.27387 2.29540 2.30263 2.30590 2.32773 + Beta virt. eigenvalues -- 2.33475 2.34034 2.34548 2.35741 2.36050 + Beta virt. eigenvalues -- 2.38382 2.39700 2.40419 2.40859 2.41407 + Beta virt. eigenvalues -- 2.42579 2.43056 2.44184 2.45827 2.49143 + Beta virt. eigenvalues -- 2.49287 2.50151 2.51305 2.52790 2.56007 + Beta virt. eigenvalues -- 2.57151 2.57809 2.59601 2.61857 2.62607 + Beta virt. eigenvalues -- 2.63276 2.65156 2.65717 2.67138 2.68595 + Beta virt. eigenvalues -- 2.68659 2.70514 2.71555 2.72723 2.73767 + Beta virt. eigenvalues -- 2.74609 2.74702 2.75333 2.76545 2.79065 + Beta virt. eigenvalues -- 2.82632 2.82878 2.84666 2.86200 2.88008 + Beta virt. eigenvalues -- 2.89591 2.91531 2.95079 2.95330 2.96116 + Beta virt. eigenvalues -- 2.96976 2.97077 2.97721 2.98995 3.01557 + Beta virt. eigenvalues -- 3.02043 3.07204 3.08100 3.09063 3.09957 + Beta virt. eigenvalues -- 3.11182 3.11606 3.12319 3.13412 3.15879 + Beta virt. eigenvalues -- 3.17224 3.19019 3.22066 3.23606 3.28797 + Beta virt. eigenvalues -- 3.31503 3.47791 3.55978 3.56032 3.67987 + Beta virt. eigenvalues -- 3.95512 4.14964 4.17975 4.21912 4.24957 + Beta virt. eigenvalues -- 4.27026 4.38618 4.41662 4.47572 4.53372 + Beta virt. eigenvalues -- 4.62432 4.78331 5.58143 5.60455 5.61083 + Beta virt. eigenvalues -- 5.61519 5.64413 5.65524 5.66602 7.59351 + Beta virt. eigenvalues -- 34.57967 34.61733 34.75624 42.86179 118.20845 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.566757 0.253792 0.077640 -0.162128 0.075289 0.234059 + 2 C 0.253792 5.004396 0.377723 0.078248 -0.108173 0.032470 + 3 C 0.077640 0.377723 5.038682 0.286229 0.040836 -0.101483 + 4 C -0.162128 0.078248 0.286229 5.276375 0.309478 0.074333 + 5 C 0.075289 -0.108173 0.040836 0.309478 5.052864 0.344371 + 6 C 0.234059 0.032470 -0.101483 0.074333 0.344371 5.083078 + 7 H -0.062798 0.433078 -0.060395 0.013468 -0.001338 0.012599 + 8 H 0.016770 -0.067344 0.446510 -0.077798 0.015436 -0.002131 + 9 C -0.000035 0.009808 -0.080761 0.422531 -0.080227 0.010958 + 10 H 0.000048 -0.000507 0.008314 -0.017994 -0.009430 0.000587 + 11 H 0.000051 0.000503 -0.006838 -0.020076 0.006447 -0.000528 + 12 H 0.000109 -0.000003 -0.003782 -0.021948 -0.001436 -0.000293 + 13 H 0.016051 -0.002051 0.015348 -0.071652 0.446660 -0.069476 + 14 H -0.054941 0.012527 -0.001702 0.013578 -0.063826 0.440614 + 15 I 0.121583 -0.053922 0.004647 0.000175 0.006920 -0.070791 + 16 Br -0.005522 0.000469 0.000006 -0.000019 -0.000009 0.000210 + 17 Ni 0.149408 -0.011164 -0.002096 -0.000922 -0.001690 -0.015890 + 18 N -0.008517 -0.007567 0.000150 -0.000002 0.000052 -0.000216 + 19 C 0.000576 0.000444 -0.000053 0.000001 -0.000000 -0.000004 + 20 C 0.000018 0.000103 0.000001 -0.000000 -0.000000 -0.000001 + 21 C 0.000026 -0.000243 -0.000056 0.000002 -0.000000 0.000002 + 22 C 0.000292 -0.000543 0.000145 -0.000038 0.000009 -0.000024 + 23 C -0.000757 0.006108 0.000451 -0.000475 0.000096 0.000388 + 24 C -0.003653 -0.004392 -0.002893 0.000301 -0.000632 0.000431 + 25 C -0.000734 -0.001995 0.001467 0.001261 0.000113 -0.000258 + 26 C 0.000184 -0.000293 0.000130 -0.001685 0.000041 -0.000180 + 27 C -0.000119 -0.000156 0.000134 0.000729 0.001372 -0.001097 + 28 C -0.002859 0.000916 -0.000529 0.001674 -0.002154 -0.003414 + 29 N -0.019318 -0.001419 -0.003653 0.002524 -0.002951 -0.001777 + 30 C 0.000442 0.000076 -0.000003 -0.000000 0.000001 -0.000016 + 31 H 0.000001 -0.000001 0.000000 -0.000000 0.000000 -0.000000 + 32 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 -0.000000 + 33 H -0.000008 0.000082 0.000013 -0.000009 -0.000000 0.000001 + 34 H 0.000016 0.000180 -0.000065 -0.000068 -0.000005 0.000003 + 35 H 0.000004 -0.000002 -0.000008 -0.000060 -0.000012 -0.000001 + 36 H 0.000004 0.000004 -0.000013 -0.000084 0.000013 0.000062 + 37 C 0.000376 0.000140 0.000012 -0.000427 -0.003486 -0.003838 + 38 H 0.000075 0.000034 -0.000001 0.000000 0.000000 -0.000004 + 39 H 0.000290 0.000020 0.000002 0.000000 0.000000 -0.000010 + 40 H -0.000022 -0.000004 0.000000 0.000000 -0.000000 0.000000 + 41 H -0.000624 -0.000032 -0.000003 0.000197 0.000683 0.007796 + 42 H 0.000234 -0.000018 0.000002 0.000008 0.000164 -0.000900 + 43 H -0.000014 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-0.000000 0.000000 -0.000000 -0.000000 -0.000115 + 37 38 39 40 41 42 + 1 C 0.000300 0.000051 -0.000161 -0.000000 0.000085 -0.000064 + 2 C -0.000006 -0.000005 0.000015 -0.000000 -0.000010 -0.000003 + 3 C -0.000002 0.000000 -0.000000 -0.000000 -0.000004 0.000000 + 4 C -0.000023 0.000000 -0.000000 0.000000 0.000056 0.000001 + 5 C -0.000183 0.000000 0.000000 -0.000000 0.000232 0.000013 + 6 C 0.000535 -0.000001 0.000002 -0.000000 -0.000663 -0.000021 + 7 H -0.000001 -0.000002 0.000016 0.000000 -0.000000 0.000000 + 8 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 + 9 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 10 H -0.000000 0.000000 -0.000000 0.000000 0.000001 0.000000 + 11 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 + 12 H 0.000002 -0.000000 0.000000 -0.000000 -0.000003 -0.000000 + 13 H 0.000012 -0.000000 0.000000 0.000000 -0.000021 0.000001 + 14 H 0.000003 -0.000000 0.000000 0.000000 -0.000024 0.000011 + 15 I -0.000038 -0.000050 0.000339 -0.000009 -0.000080 0.000028 + 16 Br 0.000295 -0.000160 0.000065 -0.000039 0.000029 -0.000192 + 17 Ni 0.000891 0.000168 0.000167 -0.000061 -0.000072 -0.000092 + 18 N -0.000005 0.000012 -0.000147 0.000032 0.000003 0.000012 + 19 C 0.000000 0.000165 0.000008 0.000223 -0.000000 -0.000000 + 20 C 0.000000 0.000013 -0.000048 0.000116 0.000000 0.000000 + 21 C 0.000000 -0.000000 -0.000009 0.000008 0.000000 0.000000 + 22 C 0.000000 -0.000002 0.000000 0.000001 0.000000 0.000000 + 23 C 0.000058 0.000002 0.000016 -0.000006 0.000000 0.000002 + 24 C 0.000017 0.000003 0.000001 -0.000001 -0.000003 -0.000005 + 25 C -0.000058 0.000000 -0.000000 0.000000 -0.000000 0.000000 + 26 C -0.000125 -0.000000 -0.000000 -0.000000 -0.000000 0.000002 + 27 C -0.001801 0.000000 0.000000 -0.000000 0.000032 0.000058 + 28 C 0.000368 0.000000 -0.000000 0.000000 0.000308 0.000286 + 29 N -0.001664 -0.000001 0.000001 -0.000000 0.000022 0.000136 + 30 C -0.000000 -0.000107 0.000174 -0.000200 -0.000000 -0.000000 + 31 H -0.000000 -0.000000 0.000015 -0.000075 -0.000000 -0.000000 + 32 H -0.000000 0.000000 -0.000000 0.000001 0.000000 0.000000 + 33 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 34 H 0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 + 35 H -0.000002 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 36 H 0.000350 -0.000000 -0.000000 0.000000 -0.000008 -0.000007 + 37 C 0.002581 -0.000000 0.000000 -0.000000 -0.000248 -0.000505 + 38 H -0.000000 -0.000401 0.000102 -0.000003 -0.000000 -0.000000 + 39 H 0.000000 0.000102 -0.001260 0.000138 0.000000 0.000000 + 40 H -0.000000 -0.000003 0.000138 -0.000301 0.000000 0.000000 + 41 H -0.000248 -0.000000 0.000000 0.000000 -0.000335 0.000153 + 42 H -0.000505 -0.000000 0.000000 0.000000 0.000153 0.000214 + 43 H 0.000307 -0.000000 0.000000 -0.000000 -0.000063 -0.000071 + 43 + 1 C 0.000006 + 2 C -0.000001 + 3 C -0.000000 + 4 C 0.000009 + 5 C 0.000001 + 6 C -0.000063 + 7 H -0.000000 + 8 H -0.000000 + 9 C 0.000000 + 10 H 0.000000 + 11 H 0.000000 + 12 H -0.000001 + 13 H -0.000009 + 14 H -0.000010 + 15 I -0.000006 + 16 Br -0.000063 + 17 Ni -0.000051 + 18 N -0.000000 + 19 C 0.000000 + 20 C -0.000000 + 21 C -0.000000 + 22 C -0.000000 + 23 C -0.000002 + 24 C -0.000010 + 25 C 0.000004 + 26 C 0.000011 + 27 C 0.000268 + 28 C 0.000125 + 29 N 0.000025 + 30 C 0.000000 + 31 H 0.000000 + 32 H -0.000000 + 33 H 0.000000 + 34 H -0.000000 + 35 H -0.000000 + 36 H -0.000115 + 37 C 0.000307 + 38 H -0.000000 + 39 H 0.000000 + 40 H -0.000000 + 41 H -0.000063 + 42 H -0.000071 + 43 H -0.000471 + Mulliken charges and spin densities: + 1 2 + 1 C -0.192049 -0.032048 + 2 C 0.048712 -0.083290 + 3 C -0.034106 0.053261 + 4 C -0.105727 -0.113083 + 5 C -0.025600 0.062120 + 6 C 0.030049 -0.101351 + 7 H 0.024152 0.003228 + 8 H 0.000976 -0.003226 + 9 C 0.009613 0.010792 + 10 H 0.042844 -0.000717 + 11 H 0.049417 -0.002238 + 12 H 0.051282 -0.006691 + 13 H 0.006872 -0.003231 + 14 H 0.053184 0.004866 + 15 I -0.113177 -0.138304 + 16 Br -0.566821 0.034015 + 17 Ni 0.349105 1.231909 + 18 N -0.253570 0.050457 + 19 C -0.034110 -0.007874 + 20 C -0.035084 0.006388 + 21 C 0.066450 -0.007456 + 22 C -0.069896 0.004617 + 23 C 0.131803 -0.004445 + 24 C 0.142751 -0.001805 + 25 C -0.066868 0.002713 + 26 C 0.063613 -0.004381 + 27 C -0.032464 0.004224 + 28 C -0.028939 -0.005544 + 29 N -0.227856 0.043212 + 30 C 0.040301 0.002355 + 31 H 0.031672 0.000516 + 32 H 0.037615 0.000317 + 33 H 0.023607 0.000387 + 34 H 0.020847 0.000385 + 35 H 0.034260 0.000151 + 36 H 0.026728 0.000506 + 37 C 0.047712 0.001059 + 38 H 0.112269 -0.000216 + 39 H 0.086709 -0.000565 + 40 H 0.042609 -0.000175 + 41 H 0.055866 -0.000615 + 42 H 0.114033 -0.000042 + 43 H 0.041216 -0.000180 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.192049 -0.032048 + 2 C 0.072864 -0.080063 + 3 C -0.033130 0.050035 + 4 C -0.105727 -0.113083 + 5 C -0.018728 0.058889 + 6 C 0.083233 -0.096485 + 9 C 0.153156 0.001145 + 15 I -0.113177 -0.138304 + 16 Br -0.566821 0.034015 + 17 Ni 0.349105 1.231909 + 18 N -0.253570 0.050457 + 19 C -0.034110 -0.007874 + 20 C -0.003413 0.006904 + 21 C 0.104064 -0.007139 + 22 C -0.046288 0.005003 + 23 C 0.131803 -0.004445 + 24 C 0.142751 -0.001805 + 25 C -0.046021 0.003098 + 26 C 0.097873 -0.004230 + 27 C -0.005737 0.004729 + 28 C -0.028939 -0.005544 + 29 N -0.227856 0.043212 + 30 C 0.281888 0.001400 + 37 C 0.258827 0.000222 + APT charges: + 1 + 1 C -0.524854 + 2 C -0.369216 + 3 C -0.587856 + 4 C 0.057274 + 5 C -0.638379 + 6 C -0.404896 + 7 H 0.276400 + 8 H 0.567834 + 9 C -0.974399 + 10 H 0.639323 + 11 H 0.648515 + 12 H 0.202866 + 13 H 0.646253 + 14 H 0.378857 + 15 I -0.042007 + 16 Br -0.431930 + 17 Ni 0.228155 + 18 N -0.797412 + 19 C -0.301214 + 20 C -0.542681 + 21 C -0.404079 + 22 C -0.531165 + 23 C -0.324799 + 24 C -0.261470 + 25 C -0.548477 + 26 C -0.388407 + 27 C -0.534803 + 28 C -0.288497 + 29 N -0.757652 + 30 C -0.565145 + 31 H 0.888826 + 32 H 1.051761 + 33 H 0.671266 + 34 H 0.664894 + 35 H 1.013089 + 36 H 0.849404 + 37 C -0.566130 + 38 H 0.034452 + 39 H 0.176969 + 40 H 0.798582 + 41 H 0.127006 + 42 H 0.078704 + 43 H 0.785041 + Sum of APT charges = -0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.524854 + 2 C -0.092816 + 3 C -0.020022 + 4 C 0.057274 + 5 C 0.007875 + 6 C -0.026039 + 9 C 0.516305 + 15 I -0.042007 + 16 Br -0.431930 + 17 Ni 0.228155 + 18 N -0.797412 + 19 C -0.301214 + 20 C 0.346145 + 21 C 0.647682 + 22 C 0.140101 + 23 C -0.324799 + 24 C -0.261470 + 25 C 0.116417 + 26 C 0.624682 + 27 C 0.314601 + 28 C -0.288497 + 29 N -0.757652 + 30 C 0.444858 + 37 C 0.424621 + Electronic spatial extent (au): = 8879.0628 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 8.0210 Y= 4.8081 Z= -4.2287 Tot= 10.2634 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -165.3316 YY= -162.9396 ZZ= -191.5630 + XY= -3.8604 XZ= 15.9779 YZ= -14.4774 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 7.9464 YY= 10.3385 ZZ= -18.2849 + XY= -3.8604 XZ= 15.9779 YZ= -14.4774 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -93.5620 YYY= -8.0448 ZZZ= 7.2234 XYY= -47.8596 + XXY= 3.5927 XXZ= -5.3016 XZZ= -12.7629 YZZ= -16.5130 + YYZ= -18.7102 XYZ= -4.3638 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4960.0352 YYYY= -3504.5003 ZZZZ= -2896.6077 XXXY= 169.0977 + XXXZ= 122.4072 YYYX= 132.2616 YYYZ= -144.0542 ZZZX= 78.1842 + ZZZY= 14.9738 XXYY= -1407.7507 XXZZ= -1343.6815 YYZZ= -1081.3988 + XXYZ= -2.0661 YYXZ= 13.8699 ZZXY= 25.3270 + N-N= 3.693161547910D+03 E-N=-1.972799589977D+04 KE= 5.024859909204D+03 + Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 + Approx polarizability: 610.811 -12.016 449.505 8.293 -72.998 433.196 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) -0.08889 -99.92617 -35.65614 -33.33178 + 2 C(13) -0.01946 -21.87467 -7.80543 -7.29660 + 3 C(13) 0.00892 10.02811 3.57828 3.34502 + 4 C(13) -0.02089 -23.48170 -8.37886 -7.83265 + 5 C(13) 0.01224 13.76508 4.91172 4.59154 + 6 C(13) -0.01737 -19.52975 -6.96870 -6.51442 + 7 H(1) 0.00089 3.98128 1.42062 1.32801 + 8 H(1) -0.00091 -4.04857 -1.44463 -1.35046 + 9 C(13) 0.00505 5.67644 2.02550 1.89346 + 10 H(1) -0.00036 -1.60317 -0.57205 -0.53476 + 11 H(1) -0.00111 -4.96926 -1.77316 -1.65757 + 12 H(1) -0.00268 -11.96087 -4.26794 -3.98972 + 13 H(1) -0.00094 -4.21517 -1.50408 -1.40603 + 14 H(1) 0.00163 7.30236 2.60566 2.43581 + 15 I(127) -0.00002 -0.02109 -0.00752 -0.00703 + 16 Br(79) 0.02039 22.90989 8.17482 7.64192 + 17 Ni(61) 0.22073 -88.32203 -31.51550 -29.46106 + 18 N(14) 0.09810 31.69783 11.31057 10.57326 + 19 C(13) -0.00128 -1.43978 -0.51375 -0.48026 + 20 C(13) 0.00475 5.33467 1.90354 1.77945 + 21 C(13) -0.00105 -1.17856 -0.42054 -0.39313 + 22 C(13) 0.00200 2.24833 0.80226 0.74996 + 23 C(13) -0.00320 -3.59819 -1.28392 -1.20023 + 24 C(13) -0.00186 -2.08824 -0.74513 -0.69656 + 25 C(13) 0.00159 1.78619 0.63736 0.59581 + 26 C(13) -0.00050 -0.56414 -0.20130 -0.18818 + 27 C(13) 0.00392 4.40124 1.57047 1.46810 + 28 C(13) -0.00119 -1.34068 -0.47839 -0.44720 + 29 N(14) 0.09570 30.92066 11.03326 10.31402 + 30 C(13) 0.00138 1.55329 0.55425 0.51812 + 31 H(1) 0.00015 0.67606 0.24124 0.22551 + 32 H(1) 0.00010 0.43464 0.15509 0.14498 + 33 H(1) 0.00016 0.71790 0.25617 0.23947 + 34 H(1) 0.00017 0.77421 0.27626 0.25825 + 35 H(1) 0.00005 0.23038 0.08220 0.07685 + 36 H(1) 0.00015 0.67280 0.24007 0.22442 + 37 C(13) 0.00047 0.53255 0.19003 0.17764 + 38 H(1) -0.00007 -0.32664 -0.11655 -0.10896 + 39 H(1) -0.00026 -1.15204 -0.41108 -0.38428 + 40 H(1) -0.00006 -0.28333 -0.10110 -0.09451 + 41 H(1) -0.00020 -0.89648 -0.31989 -0.29903 + 42 H(1) 0.00000 0.00429 0.00153 0.00143 + 43 H(1) -0.00005 -0.20207 -0.07210 -0.06740 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.094528 0.041027 0.053501 + 2 Atom 0.042500 0.002608 -0.045108 + 3 Atom -0.024412 0.009245 0.015167 + 4 Atom 0.051010 -0.017743 -0.033267 + 5 Atom -0.023151 0.007668 0.015483 + 6 Atom 0.050486 -0.037487 -0.012998 + 7 Atom -0.001057 -0.005774 0.006831 + 8 Atom -0.001146 -0.000968 0.002114 + 9 Atom 0.000345 -0.000227 -0.000118 + 10 Atom -0.000171 -0.000030 0.000201 + 11 Atom -0.000311 0.000278 0.000033 + 12 Atom -0.000207 -0.000014 0.000221 + 13 Atom -0.001011 0.002037 -0.001025 + 14 Atom -0.001855 0.009274 -0.007419 + 15 Atom -0.059014 0.026518 0.032496 + 16 Atom -0.059555 0.149306 -0.089752 + 17 Atom -0.240220 0.842505 -0.602284 + 18 Atom -0.065670 0.067356 -0.001687 + 19 Atom 0.000800 0.004535 -0.005335 + 20 Atom -0.005036 0.004580 0.000456 + 21 Atom 0.001768 0.002652 -0.004420 + 22 Atom -0.002794 0.002860 -0.000067 + 23 Atom 0.006944 0.003381 -0.010325 + 24 Atom 0.010253 -0.003585 -0.006668 + 25 Atom 0.004366 -0.001597 -0.002770 + 26 Atom 0.005272 -0.002225 -0.003047 + 27 Atom 0.005797 -0.002803 -0.002994 + 28 Atom 0.012291 -0.006162 -0.006129 + 29 Atom 0.109074 -0.053138 -0.055936 + 30 Atom 0.005114 -0.000761 -0.004352 + 31 Atom -0.000819 0.001148 -0.000329 + 32 Atom -0.000364 0.000612 -0.000248 + 33 Atom 0.000187 0.000688 -0.000876 + 34 Atom 0.001659 -0.000496 -0.001164 + 35 Atom 0.001512 -0.000711 -0.000801 + 36 Atom 0.002054 -0.001147 -0.000907 + 37 Atom 0.001447 -0.003090 0.001643 + 38 Atom 0.008493 -0.001098 -0.007395 + 39 Atom 0.003036 -0.003624 0.000588 + 40 Atom 0.001179 0.000425 -0.001604 + 41 Atom 0.001356 0.001879 -0.003235 + 42 Atom -0.003474 -0.005180 0.008654 + 43 Atom 0.000615 -0.001360 0.000745 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.053295 0.060337 0.020634 + 2 Atom -0.007001 -0.013448 -0.050311 + 3 Atom 0.006690 0.001565 0.031014 + 4 Atom -0.018310 -0.020760 -0.080359 + 5 Atom 0.004802 0.010777 0.034450 + 6 Atom -0.019737 -0.013785 -0.062880 + 7 Atom 0.002806 -0.007825 0.002158 + 8 Atom 0.001171 -0.002614 0.000841 + 9 Atom -0.000534 -0.000744 -0.000470 + 10 Atom 0.000241 -0.000814 0.000382 + 11 Atom -0.000500 0.000223 0.000353 + 12 Atom -0.000849 -0.000899 -0.000049 + 13 Atom -0.003075 0.000939 0.001275 + 14 Atom -0.010490 0.001875 0.004903 + 15 Atom -0.006610 0.004256 0.015863 + 16 Atom 0.001136 -0.096179 -0.208131 + 17 Atom 0.700157 0.882519 -1.337568 + 18 Atom 0.025628 -0.018698 -0.080531 + 19 Atom -0.005845 0.006582 -0.015641 + 20 Atom -0.000368 0.000056 -0.002751 + 21 Atom 0.001385 0.000712 -0.006920 + 22 Atom 0.002801 -0.001868 -0.001718 + 23 Atom 0.008426 -0.003832 -0.012944 + 24 Atom 0.009878 -0.001335 -0.009048 + 25 Atom 0.003134 -0.000803 0.000259 + 26 Atom 0.001644 0.001107 -0.003209 + 27 Atom 0.000851 0.002149 0.000882 + 28 Atom -0.003145 0.009347 -0.007428 + 29 Atom 0.033637 0.009165 0.009880 + 30 Atom -0.005268 0.003951 -0.003512 + 31 Atom -0.001163 0.000762 -0.001733 + 32 Atom 0.000302 -0.000109 -0.001078 + 33 Atom 0.001931 -0.000938 -0.001251 + 34 Atom 0.001828 -0.000850 -0.000711 + 35 Atom 0.000353 0.000066 -0.000318 + 36 Atom -0.000521 0.001429 -0.000397 + 37 Atom -0.003124 0.005352 -0.006218 + 38 Atom -0.010275 0.001130 -0.001564 + 39 Atom -0.003216 0.005859 -0.002816 + 40 Atom -0.002969 0.001463 -0.001498 + 41 Atom -0.005457 0.003589 -0.004512 + 42 Atom -0.002194 0.007039 -0.005968 + 43 Atom -0.001316 0.002792 -0.001652 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.1276 -17.122 -6.109 -5.711 0.9250 -0.2582 -0.2788 + 1 C(13) Bbb 0.0259 3.473 1.239 1.158 0.0252 0.7737 -0.6331 + Bcc 0.1017 13.649 4.870 4.553 0.3792 0.5785 0.7222 + + Baa -0.0788 -10.576 -3.774 -3.528 0.1236 0.5293 0.8394 + 2 C(13) Bbb 0.0343 4.599 1.641 1.534 -0.1228 0.8475 -0.5164 + Bcc 0.0445 5.977 2.133 1.994 0.9847 0.0392 -0.1697 + + Baa -0.0268 -3.597 -1.283 -1.200 0.8934 -0.3765 0.2449 + 3 C(13) Bbb -0.0170 -2.285 -0.815 -0.762 0.4415 0.6354 -0.6335 + Bcc 0.0438 5.882 2.099 1.962 0.0829 0.6742 0.7339 + + Baa -0.1110 -14.891 -5.313 -4.967 0.1684 0.6624 0.7300 + 4 C(13) Bbb 0.0550 7.382 2.634 2.462 -0.4708 0.7047 -0.5308 + Bcc 0.0560 7.509 2.679 2.505 0.8660 0.2543 -0.4305 + + Baa -0.0277 -3.714 -1.325 -1.239 0.7812 0.3780 -0.4968 + 5 C(13) Bbb -0.0203 -2.730 -0.974 -0.911 -0.6043 0.6573 -0.4502 + Bcc 0.0480 6.444 2.300 2.150 0.1563 0.6520 0.7420 + + Baa -0.0933 -12.521 -4.468 -4.177 0.1646 0.7627 0.6254 + 6 C(13) Bbb 0.0386 5.179 1.848 1.728 -0.1159 -0.6147 0.7802 + Bcc 0.0547 7.342 2.620 2.449 0.9795 -0.2009 -0.0128 + + Baa -0.0093 -4.988 -1.780 -1.664 -0.5997 0.7023 -0.3837 + 7 H(1) Bbb -0.0023 -1.232 -0.440 -0.411 0.6078 0.7116 0.3524 + Bcc 0.0117 6.220 2.219 2.075 -0.5205 0.0219 0.8536 + + Baa -0.0034 -1.831 -0.653 -0.611 0.7497 -0.5032 0.4297 + 8 H(1) Bbb -0.0001 -0.075 -0.027 -0.025 0.4589 0.8633 0.2102 + Bcc 0.0036 1.905 0.680 0.636 -0.4767 0.0396 0.8782 + + Baa -0.0012 -0.158 -0.056 -0.053 0.5114 0.5933 0.6217 + 9 C(13) Bbb 0.0003 0.035 0.012 0.012 -0.1991 0.7856 -0.5859 + Bcc 0.0009 0.123 0.044 0.041 0.8360 -0.1758 -0.5199 + + Baa -0.0010 -0.538 -0.192 -0.179 0.6950 -0.4034 0.5952 + 10 H(1) Bbb 0.0001 0.070 0.025 0.023 0.4299 0.8967 0.1057 + Bcc 0.0009 0.468 0.167 0.156 -0.5763 0.1824 0.7966 + + Baa -0.0008 -0.412 -0.147 -0.137 0.7515 0.5016 -0.4284 + 11 H(1) Bbb 0.0001 0.070 0.025 0.023 0.5494 -0.1165 0.8274 + Bcc 0.0006 0.342 0.122 0.114 -0.3652 0.8572 0.3631 + + Baa -0.0013 -0.705 -0.251 -0.235 0.7419 0.4985 0.4484 + 12 H(1) Bbb 0.0001 0.076 0.027 0.025 -0.0985 0.7425 -0.6626 + Bcc 0.0012 0.629 0.224 0.210 0.6632 -0.4474 -0.5999 + + Baa -0.0037 -1.991 -0.710 -0.664 0.7237 0.4926 -0.4833 + 13 H(1) Bbb -0.0003 -0.152 -0.054 -0.051 0.4749 0.1528 0.8667 + Bcc 0.0040 2.144 0.765 0.715 -0.5008 0.8567 0.1234 + + Baa -0.0121 -6.466 -2.307 -2.157 -0.5758 -0.4403 0.6889 + 14 H(1) Bbb -0.0039 -2.094 -0.747 -0.698 0.6548 0.2563 0.7110 + Bcc 0.0160 8.560 3.055 2.855 -0.4896 0.8605 0.1407 + + Baa -0.0599 -6.434 -2.296 -2.146 0.9943 0.0873 -0.0608 + 15 I(127) Bbb 0.0142 1.526 0.545 0.509 -0.1060 0.7634 -0.6371 + Bcc 0.0457 4.908 1.751 1.637 -0.0092 0.6400 0.7683 + + Baa -0.2475 -33.202 -11.847 -11.075 0.4108 0.4225 0.8079 + 16 Br(79) Bbb -0.0298 -3.992 -1.424 -1.331 0.8992 -0.3341 -0.2825 + Bcc 0.2773 37.193 13.272 12.406 0.1505 0.8425 -0.5172 + + Baa -2.0800 99.343 35.448 33.137 -0.5200 0.4553 0.7227 + 17 Ni(61) Bbb 0.4247 -20.285 -7.238 -6.766 0.8483 0.1765 0.4992 + Bcc 1.6553 -79.059 -28.210 -26.371 0.0998 0.8727 -0.4780 + + Baa -0.0711 -2.740 -0.978 -0.914 0.9825 -0.0858 0.1653 + 18 N(14) Bbb -0.0546 -2.108 -0.752 -0.703 -0.0894 0.5617 0.8225 + Bcc 0.1257 4.848 1.730 1.617 0.1634 0.8229 -0.5442 + + Baa -0.0170 -2.284 -0.815 -0.762 -0.1180 0.5620 0.8187 + 19 C(13) Bbb -0.0029 -0.386 -0.138 -0.129 0.9033 0.4032 -0.1465 + Bcc 0.0199 2.670 0.953 0.891 -0.4124 0.7222 -0.5553 + + Baa -0.0051 -0.678 -0.242 -0.226 0.9991 0.0412 0.0104 + 20 C(13) Bbb -0.0009 -0.123 -0.044 -0.041 -0.0277 0.4459 0.8947 + Bcc 0.0060 0.801 0.286 0.267 -0.0322 0.8941 -0.4466 + + Baa -0.0088 -1.184 -0.422 -0.395 -0.1252 0.5234 0.8429 + 21 C(13) Bbb 0.0018 0.243 0.087 0.081 0.9798 -0.0682 0.1879 + Bcc 0.0070 0.941 0.336 0.314 0.1558 0.8494 -0.5043 + + Baa -0.0043 -0.573 -0.204 -0.191 0.9130 -0.2894 0.2875 + 22 C(13) Bbb -0.0008 -0.107 -0.038 -0.036 -0.1153 0.4930 0.8623 + Bcc 0.0051 0.680 0.243 0.227 0.3913 0.8205 -0.4168 + + Baa -0.0182 -2.438 -0.870 -0.813 -0.0478 0.5280 0.8479 + 23 C(13) Bbb -0.0003 -0.045 -0.016 -0.015 0.7805 -0.5101 0.3615 + Bcc 0.0185 2.483 0.886 0.828 0.6234 0.6790 -0.3877 + + Baa -0.0156 -2.092 -0.747 -0.698 -0.2327 0.7001 0.6750 + 24 C(13) Bbb -0.0012 -0.155 -0.055 -0.052 0.5147 -0.5003 0.6963 + Bcc 0.0167 2.247 0.802 0.750 0.8252 0.5095 -0.2439 + + Baa -0.0034 -0.461 -0.164 -0.154 -0.3363 0.6668 -0.6651 + 25 C(13) Bbb -0.0023 -0.312 -0.111 -0.104 -0.2087 0.6359 0.7430 + Bcc 0.0058 0.773 0.276 0.258 0.9183 0.3887 -0.0746 + + Baa -0.0062 -0.831 -0.297 -0.277 -0.1654 0.6607 0.7322 + 26 C(13) Bbb 0.0006 0.074 0.026 0.025 -0.0946 0.7284 -0.6786 + Bcc 0.0056 0.757 0.270 0.253 0.9817 0.1816 0.0580 + + Baa -0.0039 -0.527 -0.188 -0.176 -0.1348 -0.5464 0.8266 + 27 C(13) Bbb -0.0025 -0.333 -0.119 -0.111 -0.2185 0.8301 0.5131 + Bcc 0.0064 0.860 0.307 0.287 0.9665 0.1114 0.2313 + + Baa -0.0145 -1.939 -0.692 -0.647 -0.1958 0.6121 0.7661 + 28 C(13) Bbb -0.0032 -0.432 -0.154 -0.144 0.4456 0.7515 -0.4865 + Bcc 0.0177 2.371 0.846 0.791 0.8735 -0.2462 0.4199 + + Baa -0.0663 -2.556 -0.912 -0.853 -0.1141 0.7669 -0.6315 + 29 N(14) Bbb -0.0502 -1.936 -0.691 -0.646 -0.1734 0.6105 0.7728 + Bcc 0.1165 4.492 1.603 1.498 0.9782 0.1977 0.0633 + + Baa -0.0066 -0.881 -0.314 -0.294 -0.0981 0.4487 0.8883 + 30 C(13) Bbb -0.0035 -0.472 -0.168 -0.157 0.5945 0.7422 -0.3092 + Bcc 0.0101 1.353 0.483 0.451 0.7981 -0.4978 0.3396 + + Baa -0.0015 -0.787 -0.281 -0.262 0.0405 0.5634 0.8252 + 31 H(1) Bbb -0.0013 -0.720 -0.257 -0.240 0.9334 0.2734 -0.2325 + Bcc 0.0028 1.507 0.538 0.503 -0.3565 0.7797 -0.5148 + + Baa -0.0010 -0.528 -0.188 -0.176 -0.1344 0.5706 0.8102 + 32 H(1) Bbb -0.0004 -0.218 -0.078 -0.073 0.9755 -0.0675 0.2094 + Bcc 0.0014 0.746 0.266 0.249 0.1742 0.8185 -0.5475 + + Baa -0.0016 -0.863 -0.308 -0.288 -0.3757 0.6648 0.6457 + 33 H(1) Bbb -0.0014 -0.743 -0.265 -0.248 0.7020 -0.2507 0.6666 + Bcc 0.0030 1.607 0.573 0.536 0.6050 0.7037 -0.3725 + + Baa -0.0017 -0.902 -0.322 -0.301 -0.2595 0.7554 0.6017 + 34 H(1) Bbb -0.0013 -0.694 -0.248 -0.232 0.4866 -0.4358 0.7571 + Bcc 0.0030 1.596 0.569 0.532 0.8342 0.4893 -0.2545 + + Baa -0.0011 -0.591 -0.211 -0.197 -0.1098 0.6791 0.7258 + 35 H(1) Bbb -0.0005 -0.245 -0.087 -0.082 -0.1058 0.7181 -0.6879 + Bcc 0.0016 0.836 0.298 0.279 0.9883 0.1523 0.0071 + + Baa -0.0016 -0.840 -0.300 -0.280 -0.2671 0.4611 0.8462 + 36 H(1) Bbb -0.0012 -0.619 -0.221 -0.206 0.3093 0.8727 -0.3778 + Bcc 0.0027 1.459 0.520 0.487 0.9127 -0.1608 0.3757 + + Baa -0.0074 -0.995 -0.355 -0.332 -0.0774 0.8000 0.5950 + 37 C(13) Bbb -0.0029 -0.383 -0.137 -0.128 0.8150 0.3946 -0.4244 + Bcc 0.0103 1.378 0.492 0.460 0.5743 -0.4521 0.6825 + + Baa -0.0083 -4.429 -1.580 -1.477 0.3494 0.6457 0.6790 + 38 H(1) Bbb -0.0069 -3.670 -1.309 -1.224 -0.4162 -0.5423 0.7299 + Bcc 0.0152 8.099 2.890 2.701 0.8395 -0.5376 0.0793 + + Baa -0.0051 -2.705 -0.965 -0.902 0.1378 0.9362 0.3232 + 39 H(1) Bbb -0.0041 -2.214 -0.790 -0.738 -0.6650 -0.1544 0.7307 + Bcc 0.0092 4.919 1.755 1.641 0.7340 -0.3156 0.6013 + + Baa -0.0024 -1.289 -0.460 -0.430 0.1661 0.5902 0.7900 + 40 H(1) Bbb -0.0021 -1.116 -0.398 -0.372 0.6895 0.5032 -0.5209 + Bcc 0.0045 2.406 0.858 0.802 0.7050 -0.6312 0.3234 + + Baa -0.0059 -3.150 -1.124 -1.051 -0.1105 0.4393 0.8915 + 41 H(1) Bbb -0.0037 -1.996 -0.712 -0.666 0.7778 0.5966 -0.1976 + Bcc 0.0096 5.146 1.836 1.716 -0.6187 0.6716 -0.4077 + + Baa -0.0075 -4.022 -1.435 -1.342 -0.3305 0.8299 0.4495 + 42 H(1) Bbb -0.0064 -3.436 -1.226 -1.146 0.8600 0.4610 -0.2188 + Bcc 0.0140 7.459 2.661 2.488 0.3888 -0.3143 0.8661 + + Baa -0.0023 -1.243 -0.444 -0.415 -0.3103 0.6910 0.6529 + 43 H(1) Bbb -0.0019 -1.029 -0.367 -0.343 0.6974 0.6322 -0.3376 + Bcc 0.0043 2.272 0.811 0.758 0.6460 -0.3506 0.6780 + + + --------------------------------------------------------------------------------- + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24480 LenP2D= 63959. + LDataN: DoStor=T MaxTD1= 9 Len= 602 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000002403 -0.000000960 -0.000001101 + 2 6 -0.000002186 0.000000666 -0.000000212 + 3 6 0.000000123 -0.000000217 -0.000000316 + 4 6 0.000000297 -0.000000919 0.000000567 + 5 6 0.000000430 -0.000000818 -0.000002391 + 6 6 -0.000001287 0.000000068 0.000000325 + 7 1 0.000000464 0.000000148 0.000000363 + 8 1 -0.000000071 -0.000000008 0.000000056 + 9 6 0.000000212 -0.000000248 -0.000000064 + 10 1 -0.000000090 0.000000331 0.000000458 + 11 1 0.000000131 -0.000000133 0.000000478 + 12 1 0.000000010 0.000000217 0.000000215 + 13 1 -0.000000110 -0.000000060 -0.000000119 + 14 1 0.000000319 0.000000321 0.000001100 + 15 53 0.000001146 -0.000000731 -0.000001942 + 16 35 -0.000000977 0.000000238 0.000000213 + 17 28 -0.000000202 0.000000607 0.000000737 + 18 7 0.000000750 -0.000000310 0.000000505 + 19 6 -0.000000322 0.000000306 -0.000000393 + 20 6 0.000000133 -0.000000526 0.000000563 + 21 6 0.000000564 0.000000641 -0.000000674 + 22 6 -0.000000275 -0.000000609 0.000000330 + 23 6 0.000000395 0.000000206 -0.000000447 + 24 6 -0.000001450 -0.000000300 0.000000339 + 25 6 0.000000567 0.000000378 -0.000000412 + 26 6 0.000000279 -0.000000707 0.000000830 + 27 6 0.000000110 0.000000078 -0.000001389 + 28 6 -0.000000620 -0.000000459 -0.000000424 + 29 7 -0.000000709 0.000001937 0.000002016 + 30 6 -0.000000160 0.000000770 -0.000000009 + 31 1 -0.000000011 0.000000237 -0.000000384 + 32 1 0.000000083 -0.000000301 0.000000018 + 33 1 0.000000309 0.000000138 0.000000038 + 34 1 0.000000018 -0.000000069 0.000000236 + 35 1 -0.000000349 0.000000015 0.000000240 + 36 1 0.000000017 -0.000000252 0.000000489 + 37 6 0.000000363 -0.000000057 0.000000969 + 38 1 0.000000146 0.000000132 -0.000000220 + 39 1 0.000000273 -0.000000163 -0.000000309 + 40 1 0.000000171 -0.000000250 -0.000000871 + 41 1 0.000000142 0.000000228 0.000000852 + 42 1 -0.000000373 -0.000000018 -0.000000317 + 43 1 -0.000000662 0.000000456 0.000000058 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000002403 RMS 0.000000670 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + ******** Start new reaction path calculation ******** + Supplied step size of 0.3000 bohr. + Integration on MW PES will use step size of 0.3000 sqrt(amu)*bohr. + Point Number: 0 Path Number: 1 + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.993616 -1.623130 -0.826132 + 2 6 0 -0.300916 -0.885357 -1.810789 + 3 6 0 1.055885 -1.089352 -1.998423 + 4 6 0 1.766611 -2.063072 -1.272198 + 5 6 0 1.042609 -2.863977 -0.383160 + 6 6 0 -0.322904 -2.679194 -0.176541 + 7 1 0 -0.828642 -0.128819 -2.394426 + 8 1 0 1.587224 -0.477444 -2.733952 + 9 6 0 3.245318 -2.229553 -1.453575 + 10 1 0 3.587364 -3.216384 -1.110075 + 11 1 0 3.541447 -2.114888 -2.507489 + 12 1 0 3.800838 -1.469585 -0.876201 + 13 1 0 1.557516 -3.663518 0.158246 + 14 1 0 -0.873753 -3.337478 0.498988 + 15 53 0 -3.195949 -1.911901 -1.083324 + 16 35 0 -3.143973 -0.575843 2.688537 + 17 28 0 -1.774487 -0.472762 0.730758 + 18 7 0 -1.648246 1.389903 -0.125392 + 19 6 0 -2.666179 2.107711 -0.622506 + 20 6 0 -2.418396 3.306783 -1.304129 + 21 6 0 -1.115511 3.760707 -1.445156 + 22 6 0 -0.081332 3.036966 -0.861882 + 23 6 0 -0.387211 1.854450 -0.189894 + 24 6 0 0.627952 1.085921 0.569915 + 25 6 0 1.982376 1.420202 0.569308 + 26 6 0 2.841907 0.711202 1.399876 + 27 6 0 2.323319 -0.284859 2.214884 + 28 6 0 0.956650 -0.586047 2.158064 + 29 7 0 0.150686 0.083420 1.322954 + 30 6 0 -4.058782 1.614989 -0.416583 + 31 1 0 -3.258408 3.872954 -1.709779 + 32 1 0 -0.905330 4.689625 -1.979881 + 33 1 0 0.942738 3.404239 -0.909544 + 34 1 0 2.362852 2.221305 -0.062830 + 35 1 0 3.907841 0.948572 1.421992 + 36 1 0 2.964068 -0.840211 2.901777 + 37 6 0 0.362434 -1.645894 3.022597 + 38 1 0 -4.150170 1.131209 0.568464 + 39 1 0 -4.316971 0.857896 -1.172286 + 40 1 0 -4.776332 2.442379 -0.496105 + 41 1 0 0.257851 -2.583458 2.455821 + 42 1 0 -0.648579 -1.354242 3.345831 + 43 1 0 1.000199 -1.843465 3.894241 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.411982 0.000000 + 3 C 2.420669 1.384821 0.000000 + 4 C 2.830438 2.439622 1.407360 0.000000 + 5 C 2.425312 2.785340 2.399697 1.398577 0.000000 + 6 C 1.409643 2.426747 2.783507 2.438472 1.393363 + 7 H 2.172493 1.091547 2.151948 3.425793 3.876578 + 8 H 3.407801 2.140957 1.094420 2.164051 3.393872 + 9 C 4.327817 3.809231 2.527951 1.499062 2.529863 + 10 H 4.858443 4.587310 3.423714 2.161379 2.669902 + 11 H 4.861645 4.094007 2.736584 2.163024 3.364238 + 12 H 4.797174 4.247253 2.989770 2.155718 3.129736 + 13 H 3.411812 3.879310 3.395465 2.156692 1.094311 + 14 H 2.170092 3.417032 3.874872 3.425308 2.162136 + 15 I 2.236025 3.156615 4.426295 4.968453 4.400233 + 16 Br 4.251322 5.331295 6.314276 6.481752 5.674359 + 17 Ni 2.087345 2.966666 3.979901 4.368099 3.859371 + 18 N 3.161953 3.135709 4.119135 4.989934 5.040103 + 19 C 4.093666 3.995615 5.095892 6.121042 6.207260 + 20 C 5.153884 4.723819 5.646120 6.808130 7.134775 + 21 C 5.420678 4.731085 5.342671 6.500226 7.047819 + 22 C 4.748688 4.041443 4.428486 5.440003 6.026072 + 23 C 3.586933 3.184539 3.744231 4.599707 4.934095 + 24 C 3.452157 3.227458 3.392830 3.821790 4.084359 + 25 C 4.479470 4.024162 3.708030 3.945997 4.488268 + 26 C 5.011533 4.768093 4.240319 3.999105 4.381621 + 27 C 4.694764 4.842856 4.472756 3.953695 3.878389 + 28 C 3.712749 4.174069 4.188023 3.821562 3.413821 + 29 N 2.973266 3.311014 3.636801 3.735432 3.520440 + 30 C 4.477542 4.724098 5.997957 6.942291 6.788700 + 31 H 6.009746 5.603435 6.581863 7.789653 8.102154 + 32 H 6.417928 5.610198 6.102726 7.296505 7.962467 + 33 H 5.388030 4.556265 4.625021 5.540918 6.291072 + 34 H 5.160251 4.449985 4.051559 4.491543 5.263625 + 35 H 5.974278 5.614962 4.897553 4.573131 5.099379 + 36 H 5.493044 5.733274 5.264521 4.511248 4.310272 + 37 C 4.080699 4.937618 5.099142 4.537732 3.680427 + 38 H 4.415327 4.954204 6.214725 6.971353 6.620578 + 39 H 4.161730 4.424400 5.774240 6.749222 6.572682 + 40 H 5.562933 5.729885 6.981751 7.981949 7.875929 + 41 H 3.641376 4.625984 4.765448 4.055279 2.958775 + 42 H 4.194833 5.189552 5.615729 5.259447 4.364034 + 43 H 5.128915 5.929438 5.940982 5.227591 4.397658 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.417483 0.000000 + 8 H 3.877711 2.464391 0.000000 + 9 C 3.816438 4.679255 2.731030 0.000000 + 10 H 4.055891 5.539289 3.760230 1.099465 0.000000 + 11 H 4.548073 4.801555 2.559589 1.100716 1.779935 + 12 H 4.354070 5.053191 3.055433 1.104317 1.775268 + 13 H 2.148711 4.970309 4.303110 2.739141 2.434923 + 14 H 1.092297 4.320806 4.968712 4.691135 4.743977 + 15 I 3.108920 3.240758 5.259371 6.459714 6.907658 + 16 Br 4.537751 5.603311 7.197034 7.791975 8.167791 + 17 Ni 2.792602 3.283244 4.827560 5.749440 6.298061 + 18 N 4.279801 2.850751 4.556296 6.229888 7.042663 + 19 C 5.348297 3.393863 5.406724 7.378911 8.227425 + 20 C 6.441619 3.939470 5.692957 7.921553 8.868964 + 21 C 6.611348 4.013953 5.189190 7.409461 8.420755 + 22 C 5.762164 3.595742 4.317384 6.257230 7.254331 + 23 C 4.534120 2.998029 3.975972 5.609923 6.508252 + 24 C 3.954417 3.519172 3.778869 4.683746 5.485464 + 25 C 4.761896 4.368638 3.829978 4.359793 5.185966 + 26 C 4.898562 5.345586 4.480586 4.117398 4.720328 + 27 C 4.295841 5.586138 5.006986 4.253176 4.609447 + 28 C 3.386577 4.911362 4.933684 4.580725 4.951773 + 29 N 3.178806 3.850070 4.340126 4.757699 5.349681 + 30 C 5.696877 4.169716 6.451810 8.318998 9.071199 + 31 H 7.341570 4.731458 6.592044 8.922146 9.873346 + 32 H 7.608596 4.836851 5.786194 8.085783 9.134869 + 33 H 6.256780 4.221985 4.337199 6.110439 7.132105 + 34 H 5.589375 4.598375 3.875531 4.745847 5.671386 + 35 H 5.797862 6.177384 4.968969 4.336854 4.884765 + 36 H 4.864369 6.552899 5.812808 4.580225 4.704216 + 37 C 3.431018 5.750158 6.000270 5.356098 5.472256 + 38 H 5.451804 4.625899 6.812592 8.371177 9.032635 + 39 H 5.427253 3.825660 6.251516 8.173107 8.892814 + 40 H 6.794531 5.079266 7.350386 9.332233 10.116817 + 41 H 2.697364 5.543520 5.756411 4.932908 4.919539 + 42 H 3.777389 5.872362 6.536922 6.242027 6.423853 + 43 H 4.361228 6.769933 6.792904 5.812809 5.798405 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773358 0.000000 + 13 H 3.666112 3.303924 0.000000 + 14 H 5.479747 5.218426 2.476586 0.000000 + 15 I 6.889264 7.013813 5.215850 3.150964 0.000000 + 16 Br 8.605939 7.857260 6.167667 4.192213 4.001836 + 17 Ni 6.437544 5.887293 4.648756 3.011915 2.717088 + 18 N 6.700064 6.199427 5.991196 4.830923 3.770269 + 19 C 7.740680 7.394844 7.194182 5.841286 4.080476 + 20 C 8.146307 7.853386 8.156685 7.055732 5.280909 + 21 C 7.572214 7.200705 8.052024 7.363584 6.052902 + 22 C 6.509543 5.948147 6.973018 6.566082 5.851595 + 23 C 6.046590 5.390731 5.860985 5.259981 4.782533 + 24 C 5.310748 4.323085 4.857029 4.671895 5.132481 + 25 C 4.939053 3.707718 5.117977 5.549589 6.375669 + 26 C 4.872745 3.294831 4.725409 5.568621 7.035813 + 27 C 5.208997 3.625113 4.028840 4.741735 6.632327 + 28 C 5.548505 4.251683 3.719024 3.697740 5.432178 + 29 N 5.567954 4.535605 4.168364 3.664824 4.579459 + 30 C 8.720513 8.455736 7.728899 5.958994 3.691609 + 31 H 9.095528 8.892161 9.136797 7.909207 5.819012 + 32 H 8.145771 7.829558 8.967284 8.401200 7.044919 + 33 H 6.306147 5.650134 7.174352 7.122805 6.739456 + 34 H 5.115468 4.043766 5.943786 6.456882 7.001791 + 35 H 4.995983 3.337758 5.328458 6.487357 8.057465 + 36 H 5.587336 3.920384 4.180480 5.170939 7.414537 + 37 C 6.395930 5.201378 3.701829 3.279972 5.439802 + 38 H 8.897168 8.489388 7.465612 5.541561 3.591582 + 39 H 8.507347 8.450068 7.531474 5.678914 2.989377 + 40 H 9.695350 9.434818 8.822006 7.044649 4.669282 + 41 H 5.969590 4.989573 2.852106 2.382912 4.990518 + 42 H 7.238526 6.134833 4.512240 3.476844 5.139795 + 43 H 6.893022 5.544409 4.192953 4.155901 6.510645 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.391447 0.000000 + 18 N 3.744269 2.053887 0.000000 + 19 C 4.288678 3.047176 1.341104 0.000000 + 20 C 5.616282 4.340547 2.378441 1.401349 0.000000 + 21 C 6.325167 4.805321 2.765193 2.411165 1.386882 + 22 C 5.919260 4.209687 2.389655 2.757218 2.393794 + 23 C 4.668129 2.861477 1.345426 2.333450 2.734319 + 24 C 4.634376 2.868288 2.399361 3.649277 4.210048 + 25 C 5.895318 4.209916 3.696611 4.847902 5.141570 + 26 C 6.256828 4.812544 4.790465 6.031524 6.459061 + 27 C 5.495480 4.362333 4.904595 6.218542 6.911382 + 28 C 4.134805 3.083690 3.987986 5.302150 6.207402 + 29 N 3.626875 2.089576 2.653443 3.977097 4.887925 + 30 C 3.908759 3.300470 2.438471 1.491483 2.518089 + 31 H 6.257002 5.200336 3.356851 2.156149 1.091202 + 32 H 7.384497 5.895187 3.857358 3.407247 2.158300 + 33 H 6.744512 5.010493 3.374261 3.845472 3.385618 + 34 H 6.761596 5.000535 4.096834 5.061353 5.057609 + 35 H 7.325029 5.898037 5.784398 6.981498 7.281082 + 36 H 6.117477 5.225154 5.950680 7.267083 7.991127 + 37 C 3.681236 3.345923 4.813391 6.045563 7.140209 + 38 H 2.901925 2.871051 2.609211 2.138737 3.352427 + 39 H 4.282229 3.443320 2.915667 2.142291 3.101454 + 40 H 4.681475 4.360541 3.321153 2.140263 2.638174 + 41 H 3.956903 3.400188 5.107197 6.327173 7.482944 + 42 H 2.695353 2.980484 4.536414 5.639462 6.817590 + 43 H 4.498305 4.425532 5.798825 7.032433 8.076812 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390516 0.000000 + 23 C 2.395812 1.394085 0.000000 + 24 C 3.775534 2.521845 1.482735 0.000000 + 25 C 4.374121 2.986824 2.525847 1.395065 0.000000 + 26 C 5.749335 4.366928 3.776452 2.393919 1.389719 + 27 C 6.448880 5.126730 4.207919 2.731160 2.394034 + 28 C 6.014259 4.829462 3.643473 2.329321 2.757044 + 29 N 4.773691 3.681138 2.390521 1.341588 2.389572 + 30 C 3.784826 4.247401 3.686348 4.818565 6.124174 + 31 H 2.162089 3.392877 3.824680 5.297957 6.219006 + 32 H 1.092243 2.158744 3.392744 4.673231 5.052359 + 33 H 2.156464 1.088981 2.165296 2.768120 2.684074 + 34 H 4.047171 2.697744 2.777332 2.167796 1.089095 + 35 H 6.431384 5.048858 4.676137 3.391544 2.157990 + 36 H 7.530420 6.202587 5.296291 3.821649 3.393169 + 37 C 7.167738 6.100433 4.809831 3.680892 4.247797 + 38 H 4.492001 4.715214 3.906155 4.778337 6.139351 + 39 H 4.330140 4.773399 4.171478 5.247811 6.559810 + 40 H 4.005034 4.746615 4.438897 5.672977 6.918098 + 41 H 7.573122 6.535393 5.206817 4.142217 4.749969 + 42 H 7.023837 6.108136 4.781775 3.910197 4.725309 + 43 H 8.024470 6.899929 5.681517 4.446461 4.761446 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.387555 0.000000 + 28 C 2.410788 1.400617 0.000000 + 29 N 2.764543 2.377289 1.339840 0.000000 + 30 C 7.192765 7.159976 6.052101 4.805342 0.000000 + 31 H 7.541915 7.990373 7.253248 5.931270 2.722381 + 32 H 6.425915 7.264001 6.958611 5.765502 4.673494 + 33 H 4.024017 5.027674 5.033169 4.079122 5.334756 + 34 H 2.156251 3.386799 3.845907 3.374111 6.459887 + 35 H 1.092267 2.158875 3.406815 3.856748 8.203142 + 36 H 2.162755 1.091236 2.155791 3.355725 8.146161 + 37 C 3.786412 2.519898 1.491237 2.433958 6.481395 + 38 H 7.053850 6.828031 5.617420 4.490488 1.101233 + 39 H 7.608356 7.541370 6.402131 5.175519 1.100427 + 40 H 8.039235 8.074178 7.005931 5.757532 1.098079 + 41 H 4.318235 3.099639 2.136967 2.899502 6.671655 + 42 H 4.498477 3.354817 2.139550 2.607246 5.882311 + 43 H 4.017470 2.645777 2.144133 3.323563 7.492489 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505371 0.000000 + 33 H 4.302289 2.492627 0.000000 + 34 H 6.085963 4.522023 2.032974 0.000000 + 35 H 8.349558 6.981033 4.500910 2.492295 0.000000 + 36 H 9.066398 8.329580 6.052049 4.303863 2.506036 + 37 C 8.121796 8.171341 6.426689 5.336363 4.675800 + 38 H 3.674615 5.448428 5.769652 6.633724 8.105147 + 39 H 3.240375 5.193616 5.849567 6.907229 8.624733 + 40 H 2.413223 4.715545 5.814109 7.155736 9.018060 + 41 H 8.449944 8.598033 6.902700 5.818967 5.183287 + 42 H 7.726188 8.059619 6.579031 5.785519 5.455738 + 43 H 9.067426 8.989861 7.114636 5.834174 4.728833 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.726210 0.000000 + 38 H 7.742301 5.839407 0.000000 + 39 H 8.514404 6.764824 1.769953 0.000000 + 40 H 9.068340 7.449978 1.801264 1.782925 0.000000 + 41 H 3.249830 1.100545 6.065601 6.777542 7.701682 + 42 H 3.675953 1.100768 5.113939 6.226077 6.798026 + 43 H 2.418322 1.097971 6.814380 7.825557 8.426856 + 41 42 43 + 41 H 0.000000 + 42 H 1.767684 0.000000 + 43 H 1.779810 1.805149 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1828189 0.1417809 0.1337539 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3693.7097603064 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3693.6385297731 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24486 LenP2D= 63979. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.34D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -2.232319 -0.777300 0.343899 + Rot= 0.999993 -0.002908 0.001540 -0.001483 Ang= -0.41 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9954 S= 0.6160 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.23558339 A.U. after 29 cycles + NFock= 29 Conv=0.48D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.9298 S= 0.5862 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.9298, after 0.7538 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.79090175D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24486 LenP2D= 63979. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000869469 -0.000593404 -0.000640446 + 2 6 0.000018733 -0.000088787 0.000195048 + 3 6 -0.000184516 0.000090878 0.000104930 + 4 6 -0.000227868 0.000078832 0.000080156 + 5 6 -0.000157711 0.000096947 0.000095254 + 6 6 -0.000148383 0.000255683 -0.000025167 + 7 1 -0.000013472 -0.000127715 -0.000084364 + 8 1 -0.000071171 0.000021944 0.000078084 + 9 6 -0.000042541 0.000043679 0.000083942 + 10 1 -0.000057596 0.000067328 0.000107832 + 11 1 -0.000062291 0.000043413 0.000098646 + 12 1 -0.000081779 0.000057184 0.000072638 + 13 1 -0.000099413 0.000080756 0.000065882 + 14 1 -0.000058211 -0.000068660 -0.000107550 + 15 53 -0.000643990 -0.000159483 -0.000202384 + 16 35 0.000064686 -0.000324317 -0.000267772 + 17 28 0.000144141 0.000445584 0.000632006 + 18 7 0.000021819 -0.000076239 0.000033941 + 19 6 0.000029581 0.000041169 -0.000015366 + 20 6 0.000008169 -0.000016723 0.000013647 + 21 6 0.000034308 0.000018802 -0.000016987 + 22 6 0.000015691 0.000006940 -0.000023738 + 23 6 0.000061179 0.000021217 0.000005219 + 24 6 0.000028452 0.000059469 -0.000035663 + 25 6 0.000049034 0.000001900 -0.000018458 + 26 6 0.000058049 0.000023165 -0.000036401 + 27 6 0.000017555 -0.000011713 -0.000019208 + 28 6 0.000075545 0.000001400 -0.000003239 + 29 7 -0.000069457 -0.000022582 -0.000065635 + 30 6 0.000026005 -0.000014018 0.000014449 + 31 1 0.000014181 0.000002262 0.000010353 + 32 1 0.000009456 0.000005256 -0.000006472 + 33 1 0.000022993 0.000009333 -0.000028679 + 34 1 0.000035575 0.000011401 -0.000018767 + 35 1 0.000036419 0.000013751 -0.000016366 + 36 1 0.000040490 0.000008591 -0.000019209 + 37 6 0.000037712 0.000009573 -0.000034393 + 38 1 0.000053739 -0.000025583 0.000000188 + 39 1 0.000014280 0.000024770 0.000013345 + 40 1 0.000036705 -0.000024017 0.000043961 + 41 1 0.000023131 0.000000633 -0.000007991 + 42 1 0.000030173 0.000009817 -0.000031471 + 43 1 0.000041128 0.000001562 -0.000023794 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000869469 RMS 0.000160024 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 1 Step number 1 out of a maximum of 40 + Point Number: 1 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.30000 + NET REACTION COORDINATE UP TO THIS POINT = 0.30000 + # OF POINTS ALONG THE PATH = 1 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.022880 -1.645250 -0.851975 + 2 6 0 -0.320218 -0.895398 -1.822460 + 3 6 0 1.041694 -1.081942 -1.986408 + 4 6 0 1.751577 -2.051020 -1.251998 + 5 6 0 1.024517 -2.854157 -0.368162 + 6 6 0 -0.347016 -2.686157 -0.181562 + 7 1 0 -0.848374 -0.147691 -2.416859 + 8 1 0 1.577140 -0.465628 -2.715248 + 9 6 0 3.231453 -2.214564 -1.428120 + 10 1 0 3.574657 -3.199602 -1.080539 + 11 1 0 3.528868 -2.104448 -2.482318 + 12 1 0 3.785136 -1.451161 -0.853764 + 13 1 0 1.540624 -3.647642 0.181009 + 14 1 0 -0.900386 -3.350816 0.485222 + 15 53 0 -3.181666 -1.914519 -1.112243 + 16 35 0 -3.153862 -0.653068 2.677606 + 17 28 0 -1.759058 -0.462864 0.743662 + 18 7 0 -1.638755 1.390881 -0.126147 + 19 6 0 -2.658110 2.108274 -0.621213 + 20 6 0 -2.413210 3.307303 -1.303586 + 21 6 0 -1.110806 3.762320 -1.447640 + 22 6 0 -0.074686 3.039011 -0.867197 + 23 6 0 -0.377988 1.856138 -0.194567 + 24 6 0 0.638880 1.086880 0.562271 + 25 6 0 1.993036 1.422470 0.563040 + 26 6 0 2.852523 0.713547 1.393699 + 27 6 0 2.334255 -0.283803 2.207718 + 28 6 0 0.968216 -0.586461 2.149671 + 29 7 0 0.162270 0.082446 1.313512 + 30 6 0 -4.049822 1.613303 -0.411793 + 31 1 0 -3.254566 3.872949 -1.707335 + 32 1 0 -0.902662 4.691575 -1.982538 + 33 1 0 0.949120 3.406801 -0.917438 + 34 1 0 2.372823 2.225291 -0.067370 + 35 1 0 3.918053 0.952403 1.417593 + 36 1 0 2.974735 -0.838082 2.895750 + 37 6 0 0.373130 -1.644770 3.015672 + 38 1 0 -4.137114 1.123340 0.570690 + 39 1 0 -4.311356 0.861248 -1.171430 + 40 1 0 -4.768677 2.440415 -0.483632 + 41 1 0 0.265320 -2.582937 2.450545 + 42 1 0 -0.637870 -1.352344 3.338621 + 43 1 0 1.011057 -1.842276 3.887262 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.413454 0.000000 + 3 C 2.422131 1.384371 0.000000 + 4 C 2.832362 2.439923 1.407978 0.000000 + 5 C 2.426390 2.785684 2.399950 1.398146 0.000000 + 6 C 1.410578 2.429008 2.785586 2.439943 1.394327 + 7 H 2.173016 1.091478 2.151853 3.426267 3.876834 + 8 H 3.409310 2.140500 1.094419 2.164485 3.394006 + 9 C 4.330752 3.809209 2.527758 1.499267 2.530446 + 10 H 4.858559 4.585832 3.423591 2.161541 2.670210 + 11 H 4.856674 4.088114 2.734497 2.162245 3.362067 + 12 H 4.811932 4.254548 2.990932 2.157263 3.134521 + 13 H 3.412943 3.879622 3.395503 2.155739 1.094337 + 14 H 2.170727 3.419220 3.876650 3.426413 2.163374 + 15 I 2.191028 3.119439 4.392508 4.937110 4.373621 + 16 Br 4.240690 5.323425 6.288056 6.438897 5.619640 + 17 Ni 2.118031 2.973605 3.959893 4.339292 3.834413 + 18 N 3.181859 3.137370 4.093927 4.960703 5.017165 + 19 C 4.100753 3.991338 5.072454 6.094502 6.184780 + 20 C 5.163793 4.723615 5.627440 6.786732 7.117343 + 21 C 5.440990 4.739183 5.328265 6.482780 7.035812 + 22 C 4.779290 4.056154 4.413750 5.421413 6.015539 + 23 C 3.620469 3.197550 3.722702 4.573739 4.917727 + 24 C 3.496580 3.245957 3.370728 3.791581 4.067701 + 25 C 4.528679 4.051453 3.698218 3.926551 4.482712 + 26 C 5.062186 4.795693 4.234148 3.981788 4.378844 + 27 C 4.741900 4.864423 4.460766 3.928385 3.867465 + 28 C 3.754381 4.187282 4.166299 3.785491 3.388966 + 29 N 3.013113 3.320134 3.608137 3.695864 3.492152 + 30 C 4.469263 4.710998 5.972210 6.912990 6.760845 + 31 H 6.013534 5.600070 6.564045 7.769312 8.084423 + 32 H 6.438010 5.619531 6.092129 7.282943 7.953508 + 33 H 5.423679 4.575937 4.615200 5.526633 6.285458 + 34 H 5.208406 4.480124 4.048753 4.480639 5.263952 + 35 H 6.025907 5.645817 4.898899 4.565182 5.104054 + 36 H 5.538762 5.755129 5.256574 4.491230 4.303606 + 37 C 4.111878 4.944675 5.077849 4.503128 3.652020 + 38 H 4.403127 4.936716 6.182400 6.933645 6.583644 + 39 H 4.147127 4.408949 5.752854 6.726585 6.551414 + 40 H 5.555118 5.719169 6.958861 7.954690 7.849008 + 41 H 3.666791 4.631330 4.747872 4.025012 2.931731 + 42 H 4.218426 5.190998 5.590168 5.222201 4.331190 + 43 H 5.161016 5.938838 5.922756 5.196532 4.374096 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.419316 0.000000 + 8 H 3.879779 2.464394 0.000000 + 9 C 3.818605 4.679162 2.729877 0.000000 + 10 H 4.056021 5.537428 3.759914 1.099499 0.000000 + 11 H 4.544704 4.795146 2.559146 1.100870 1.779450 + 12 H 4.364831 5.060802 3.051499 1.104189 1.775604 + 13 H 2.149209 4.970501 4.302888 2.738961 2.435063 + 14 H 1.092058 4.322590 4.970458 4.692977 4.743467 + 15 I 3.081693 3.204365 5.226389 6.427901 6.877524 + 16 Br 4.492959 5.614647 7.176377 7.750323 8.116739 + 17 Ni 2.791583 3.304175 4.805651 5.717543 6.266255 + 18 N 4.277137 2.870413 4.526815 6.197847 7.011638 + 19 C 5.340507 3.404243 5.380269 7.350169 8.199506 + 20 C 6.438141 3.952857 5.670158 7.897389 8.845570 + 21 C 6.615828 4.036886 5.167923 7.387743 8.399802 + 22 C 5.772504 3.626998 4.292588 6.232596 7.230733 + 23 C 4.542419 3.029056 3.945498 5.578561 6.478337 + 24 C 3.970023 3.551240 3.746030 4.645711 5.448994 + 25 C 4.786553 4.406679 3.805924 4.327403 5.154263 + 26 C 4.927118 5.381331 4.460998 4.084127 4.685730 + 27 C 4.320784 5.615547 4.984163 4.213327 4.566521 + 28 C 3.401941 4.934137 4.904368 4.535807 4.904722 + 29 N 3.187441 3.871696 4.305014 4.713033 5.305440 + 30 C 5.678832 4.167812 6.425773 8.288694 9.041236 + 31 H 7.335101 4.739065 6.571493 8.899676 9.851504 + 32 H 7.614668 4.859020 5.769144 8.068026 9.117601 + 33 H 6.272608 4.256015 4.315348 6.088480 7.110879 + 34 H 5.615415 4.639747 3.858162 4.722415 5.648042 + 35 H 5.829857 6.215469 4.956920 4.312677 4.857750 + 36 H 4.890732 6.581536 5.794419 4.544938 4.663428 + 37 C 3.438808 5.765909 5.973563 5.314316 5.426437 + 38 H 5.426140 4.621340 6.780480 8.332625 8.993653 + 39 H 5.411091 3.815927 6.230438 8.149876 8.870623 + 40 H 6.776730 5.079807 7.327659 9.303923 10.088474 + 41 H 2.704366 5.555390 5.734918 4.896702 4.878580 + 42 H 3.775624 5.883965 6.507062 6.199750 6.378614 + 43 H 4.371708 6.787566 6.768216 5.772525 5.752689 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773315 0.000000 + 13 H 3.664406 3.306526 0.000000 + 14 H 5.475218 5.230266 2.477737 0.000000 + 15 I 6.851602 6.986977 5.193866 3.133542 0.000000 + 16 Br 8.566808 7.826699 6.102350 4.142771 3.994370 + 17 Ni 6.408113 5.853767 4.620313 3.023967 2.752364 + 18 N 6.668823 6.166460 5.965695 4.837629 3.778708 + 19 C 7.712939 7.364719 7.169623 5.840844 4.086330 + 20 C 8.123099 7.827184 8.136835 7.058259 5.281531 + 21 C 7.550901 7.176582 8.036797 7.374072 6.052062 + 22 C 6.484550 5.921153 6.958397 6.583366 5.852421 + 23 C 6.015278 5.357647 5.840695 5.277062 4.787546 + 24 C 5.273152 4.283193 4.834687 4.697703 5.138966 + 25 C 4.906336 3.671064 5.104572 5.582312 6.381193 + 26 C 4.839634 3.256812 4.712925 5.606131 7.042579 + 27 C 5.170908 3.583358 4.006596 4.778751 6.641293 + 28 C 5.506046 4.207537 3.684306 3.728769 5.442917 + 29 N 5.524926 4.491569 4.134728 3.688169 4.588471 + 30 C 8.691679 8.424538 7.699483 5.946937 3.699980 + 31 H 9.074406 8.867477 9.116961 7.907734 5.818440 + 32 H 8.128601 7.809148 8.955061 8.412484 7.042141 + 33 H 6.283137 5.625552 7.163911 7.145174 6.739272 + 34 H 5.090683 4.016136 5.936799 6.489393 7.005865 + 35 H 4.970424 3.309661 5.323694 6.527201 8.063828 + 36 H 5.552870 3.884774 4.161745 5.209706 7.424554 + 37 C 6.355932 5.162538 3.661946 3.306903 5.454267 + 38 H 8.860404 8.450987 7.426361 5.522843 3.601907 + 39 H 8.484273 8.426229 7.510316 5.667513 2.997430 + 40 H 9.669528 9.404738 8.792808 7.031409 4.677521 + 41 H 5.934041 4.958677 2.812613 2.410602 5.002195 + 42 H 7.197965 6.094985 4.470430 3.493521 5.157240 + 43 H 6.854171 5.506888 4.156453 4.183681 6.525274 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.392027 0.000000 + 18 N 3.786067 2.051197 0.000000 + 19 C 4.330472 3.046626 1.341203 0.000000 + 20 C 5.664185 4.339735 2.378827 1.401171 0.000000 + 21 C 6.378666 4.803563 2.765646 2.411016 1.387100 + 22 C 5.973140 4.206555 2.389937 2.756965 2.393973 + 23 C 4.717093 2.857516 1.345615 2.333357 2.734581 + 24 C 4.678349 2.860893 2.398741 3.648838 4.210339 + 25 C 5.938839 4.203013 3.696740 4.848292 5.143140 + 26 C 6.292274 4.803454 4.789603 6.030938 6.459943 + 27 C 5.520560 4.350946 4.902683 6.216799 6.911130 + 28 C 4.156282 3.070856 3.985665 5.299965 6.206482 + 29 N 3.660392 2.076919 2.651097 3.975133 4.886922 + 30 C 3.934916 3.300477 2.438095 1.491883 2.518617 + 31 H 6.302593 5.200308 3.357330 2.156270 1.091261 + 32 H 7.439761 5.893540 3.857797 3.407087 2.158457 + 33 H 6.800098 5.006774 3.374488 3.845260 3.385893 + 34 H 6.809118 4.995636 4.097859 5.062679 5.060147 + 35 H 7.360513 5.889545 5.783901 6.981309 7.282530 + 36 H 6.135268 5.213546 5.948481 7.264914 7.990531 + 37 C 3.679326 3.332440 4.809770 6.041580 7.137416 + 38 H 2.926005 2.863759 2.607481 2.139668 3.354765 + 39 H 4.295116 3.454718 2.918205 2.142671 3.098969 + 40 H 4.708576 4.358106 3.320501 2.140968 2.640464 + 41 H 3.932780 3.392089 5.104515 6.323733 7.480839 + 42 H 2.693723 2.963451 4.531188 5.633607 6.812799 + 43 H 4.497114 4.411183 5.795020 7.028227 8.073950 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390552 0.000000 + 23 C 2.395985 1.394135 0.000000 + 24 C 3.776125 2.522573 1.482762 0.000000 + 25 C 4.376250 2.989023 2.526617 1.395121 0.000000 + 26 C 5.751191 4.368980 3.776812 2.393923 1.389707 + 27 C 6.449900 5.128274 4.207919 2.731404 2.394320 + 28 C 6.014555 4.830443 3.643351 2.329886 2.757437 + 29 N 4.773485 3.681429 2.390013 1.341792 2.389681 + 30 C 3.785375 4.247557 3.686260 4.817659 6.123957 + 31 H 2.162265 3.393070 3.825009 5.298322 6.220674 + 32 H 1.092224 2.158818 3.392908 4.673995 5.054906 + 33 H 2.156572 1.089023 2.165252 2.769083 2.686847 + 34 H 4.050096 2.700401 2.778383 2.167714 1.089116 + 35 H 6.433864 5.051352 4.676726 3.391553 2.157988 + 36 H 7.531293 6.204078 5.296190 3.821887 3.393429 + 37 C 7.166578 6.100411 4.808967 3.681265 4.248231 + 38 H 4.494042 4.715998 3.905590 4.776140 6.137449 + 39 H 4.328514 4.773320 4.173182 5.249901 6.562676 + 40 H 4.007090 4.747525 4.438816 5.671653 6.917550 + 41 H 7.573101 6.536767 5.207288 4.143994 4.752996 + 42 H 7.020808 6.106560 4.779676 3.909990 4.724946 + 43 H 8.023402 6.900050 5.680584 4.446801 4.761649 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.387781 0.000000 + 28 C 2.410836 1.400369 0.000000 + 29 N 2.764449 2.377238 1.340204 0.000000 + 30 C 7.191087 7.156625 6.048203 4.802283 0.000000 + 31 H 7.542863 7.990066 7.252222 5.930279 2.723391 + 32 H 6.428460 7.265691 6.959381 5.765595 4.674142 + 33 H 4.027147 5.030483 5.035242 4.080148 5.334953 + 34 H 2.156433 3.387191 3.846315 3.374190 6.460922 + 35 H 1.092235 2.158917 3.406696 3.856625 8.201857 + 36 H 2.163017 1.091250 2.155474 3.355712 8.142083 + 37 C 3.786799 2.520125 1.491343 2.434150 6.474956 + 38 H 7.049844 6.821915 5.610792 4.485527 1.101343 + 39 H 7.610708 7.542807 6.403081 5.176369 1.100471 + 40 H 8.036737 8.069472 7.000586 5.753606 1.098193 + 41 H 4.321731 3.102495 2.137874 2.899609 6.664973 + 42 H 4.498163 3.354735 2.140021 2.607664 5.873847 + 43 H 4.017597 2.645856 2.144325 3.324031 7.485679 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505462 0.000000 + 33 H 4.302582 2.492825 0.000000 + 34 H 6.088659 4.525398 2.036053 0.000000 + 35 H 8.351121 6.984381 4.504553 2.492607 0.000000 + 36 H 9.065671 8.331206 6.054961 4.304257 2.506119 + 37 C 8.118633 8.170619 6.428024 5.336786 4.676071 + 38 H 3.678130 5.450958 5.770485 6.633302 8.101369 + 39 H 3.236409 5.191194 5.849526 6.910702 8.627544 + 40 H 2.417051 4.718105 5.815092 7.156855 9.015992 + 41 H 8.447250 8.598542 6.905640 5.822415 5.187300 + 42 H 7.720910 8.056910 6.578908 5.784852 5.455148 + 43 H 9.064152 8.989331 7.116304 5.834262 4.728649 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.726440 0.000000 + 38 H 7.735081 5.829466 0.000000 + 39 H 8.515679 6.764345 1.770320 0.000000 + 40 H 9.062516 7.441240 1.801430 1.782127 0.000000 + 41 H 3.253254 1.100522 6.054071 6.776952 7.693152 + 42 H 3.675801 1.100877 5.102466 6.223748 6.786619 + 43 H 2.418167 1.098012 6.804278 7.824800 8.417332 + 41 42 43 + 41 H 0.000000 + 42 H 1.766010 0.000000 + 43 H 1.780129 1.805548 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1828701 0.1414981 0.1340935 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3693.0487503864 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3692.9774792849 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24498 LenP2D= 63991. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.32D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.004602 -0.009445 -0.002505 + Rot= 0.999994 -0.002813 0.001158 -0.001334 Ang= -0.38 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9279 S= 0.5853 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.23585697 A.U. after 30 cycles + NFock= 30 Conv=0.58D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.8731 S= 0.5598 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.8731, after 0.7524 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.78465341D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24498 LenP2D= 63991. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001817989 -0.001139816 -0.001138358 + 2 6 -0.000119342 -0.000245609 0.000455766 + 3 6 -0.000286010 0.000062132 0.000195837 + 4 6 -0.000434602 0.000204174 0.000071955 + 5 6 -0.000362879 0.000118258 0.000160309 + 6 6 -0.000256978 0.000574399 -0.000194969 + 7 1 -0.000017261 -0.000204592 -0.000138290 + 8 1 -0.000134242 0.000037433 0.000149911 + 9 6 -0.000071623 0.000090118 0.000170120 + 10 1 -0.000106685 0.000129152 0.000202142 + 11 1 -0.000112875 0.000079801 0.000190212 + 12 1 -0.000157232 0.000105522 0.000138747 + 13 1 -0.000187772 0.000150433 0.000119857 + 14 1 -0.000095269 -0.000105989 -0.000157834 + 15 53 -0.001220676 -0.000324578 -0.000412063 + 16 35 0.000201658 -0.000581065 -0.000594695 + 17 28 0.000152929 0.000886010 0.001276302 + 18 7 0.000039607 -0.000156391 0.000112083 + 19 6 0.000031550 0.000079567 -0.000038304 + 20 6 0.000015111 -0.000038526 0.000024624 + 21 6 0.000067893 0.000037438 -0.000032171 + 22 6 0.000028405 0.000012224 -0.000046057 + 23 6 0.000138183 0.000036030 0.000004517 + 24 6 0.000047060 0.000133132 -0.000085491 + 25 6 0.000089412 0.000003169 -0.000025771 + 26 6 0.000108089 0.000050084 -0.000071380 + 27 6 0.000024226 -0.000024188 -0.000027599 + 28 6 0.000157198 -0.000000457 0.000002566 + 29 7 -0.000142699 -0.000048279 -0.000105440 + 30 6 0.000049607 -0.000020817 0.000026335 + 31 1 0.000027815 0.000003260 0.000019677 + 32 1 0.000018487 0.000010797 -0.000014451 + 33 1 0.000041985 0.000017740 -0.000054713 + 34 1 0.000063702 0.000024487 -0.000030724 + 35 1 0.000067792 0.000027372 -0.000029126 + 36 1 0.000072974 0.000016787 -0.000038074 + 37 6 0.000064856 0.000019545 -0.000073886 + 38 1 0.000098928 -0.000039951 -0.000004943 + 39 1 0.000030103 0.000045005 0.000026818 + 40 1 0.000072666 -0.000044014 0.000087483 + 41 1 0.000045909 -0.000000074 -0.000019892 + 42 1 0.000059213 0.000019379 -0.000053431 + 43 1 0.000072800 0.000000898 -0.000047597 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001817989 RMS 0.000315076 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 2 Step number 1 out of a maximum of 40 + Point Number: 2 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.29546 + NET REACTION COORDINATE UP TO THIS POINT = 0.59546 + # OF POINTS ALONG THE PATH = 2 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.046970 -1.669106 -0.879104 + 2 6 0 -0.338100 -0.906094 -1.833533 + 3 6 0 1.028374 -1.075760 -1.975759 + 4 6 0 1.736339 -2.040215 -1.233535 + 5 6 0 1.006981 -2.846121 -0.354882 + 6 6 0 -0.369642 -2.693363 -0.187491 + 7 1 0 -0.866272 -0.165784 -2.436801 + 8 1 0 1.567811 -0.454401 -2.697228 + 9 6 0 3.217753 -2.199444 -1.402320 + 10 1 0 3.562495 -3.182184 -1.049858 + 11 1 0 3.517633 -2.093316 -2.456282 + 12 1 0 3.767226 -1.431793 -0.829960 + 13 1 0 1.524294 -3.632912 0.202611 + 14 1 0 -0.925335 -3.362799 0.472093 + 15 53 0 -3.184919 -1.920229 -1.137207 + 16 35 0 -3.161873 -0.732935 2.661690 + 17 28 0 -1.744210 -0.450067 0.758528 + 18 7 0 -1.629108 1.392514 -0.125786 + 19 6 0 -2.649918 2.109169 -0.619603 + 20 6 0 -2.407779 3.307806 -1.303210 + 21 6 0 -1.105929 3.764092 -1.450507 + 22 6 0 -0.067854 3.041434 -0.872687 + 23 6 0 -0.368561 1.858657 -0.198696 + 24 6 0 0.649715 1.088832 0.555156 + 25 6 0 2.003695 1.425427 0.557342 + 26 6 0 2.863197 0.716293 1.387718 + 27 6 0 2.345007 -0.282439 2.200580 + 28 6 0 0.979641 -0.586515 2.141238 + 29 7 0 0.173414 0.082003 1.304158 + 30 6 0 -4.040578 1.611909 -0.406923 + 31 1 0 -3.250549 3.872670 -1.705238 + 32 1 0 -0.899935 4.693529 -1.985862 + 33 1 0 0.955719 3.409614 -0.925849 + 34 1 0 2.382770 2.230018 -0.071282 + 35 1 0 3.928371 0.956442 1.413312 + 36 1 0 2.985182 -0.835862 2.889606 + 37 6 0 0.383862 -1.643621 3.008320 + 38 1 0 -4.123861 1.115575 0.572771 + 39 1 0 -4.305155 0.864607 -1.170255 + 40 1 0 -4.760771 2.438592 -0.470997 + 41 1 0 0.272851 -2.582338 2.444777 + 42 1 0 -0.627058 -1.350580 3.331230 + 43 1 0 1.022046 -1.841309 3.879727 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.412664 0.000000 + 3 C 2.421108 1.384292 0.000000 + 4 C 2.830222 2.439165 1.407936 0.000000 + 5 C 2.424643 2.785563 2.400392 1.397670 0.000000 + 6 C 1.409328 2.429975 2.787291 2.440485 1.395151 + 7 H 2.172338 1.091310 2.151813 3.425628 3.876555 + 8 H 3.408543 2.140676 1.094348 2.164625 3.394325 + 9 C 4.329304 3.808253 2.526832 1.499476 2.530381 + 10 H 4.854454 4.583598 3.422877 2.161637 2.669565 + 11 H 4.847994 4.082156 2.731801 2.161235 3.359460 + 12 H 4.820292 4.258782 2.990138 2.158136 3.137670 + 13 H 3.411457 3.879424 3.395624 2.155032 1.094281 + 14 H 2.170052 3.419964 3.878080 3.426793 2.164415 + 15 I 2.168065 3.101244 4.378143 4.923663 4.363638 + 16 Br 4.229237 5.311375 6.259523 6.393296 5.562788 + 17 Ni 2.157321 2.983938 3.943988 4.314060 3.814422 + 18 N 3.206227 3.141131 4.071485 4.933252 4.996747 + 19 C 4.112437 3.988726 5.051015 6.069065 6.164243 + 20 C 5.176999 4.724592 5.610269 6.766084 7.101460 + 21 C 5.463481 4.748359 5.315572 6.466494 7.025647 + 22 C 4.811226 4.071761 4.401110 5.404487 6.007221 + 23 C 3.656269 3.212082 3.704076 4.550021 4.904228 + 24 C 3.541478 3.265172 3.351772 3.764453 4.054586 + 25 C 4.576687 4.078760 3.691042 3.910165 4.480147 + 26 C 5.110579 4.822541 4.229776 3.967255 4.378697 + 27 C 4.786732 4.884883 4.450246 3.905560 3.859166 + 28 C 3.794946 4.199688 4.146251 3.751657 3.367073 + 29 N 3.053253 3.329128 3.581792 3.658747 3.467155 + 30 C 4.466509 4.699351 5.948032 6.884335 6.734582 + 31 H 6.020759 5.597804 6.547467 7.749436 8.067973 + 32 H 6.459850 5.629800 6.083023 7.270436 7.946242 + 33 H 5.459519 4.595998 4.607187 5.514043 6.281947 + 34 H 5.255365 4.510418 4.048406 4.472537 5.266917 + 35 H 6.074758 5.675722 4.901595 4.559688 5.110823 + 36 H 5.581731 5.775568 5.249612 4.473295 4.298967 + 37 C 4.142462 4.950628 5.057559 4.469878 3.625659 + 38 H 4.396549 4.920308 6.151624 6.896644 6.548368 + 39 H 4.137660 4.394638 5.732398 6.703852 6.530936 + 40 H 5.552661 5.709943 6.937519 7.928027 7.823596 + 41 H 3.691084 4.635406 4.730934 3.995707 2.906306 + 42 H 4.243194 5.191902 5.565978 5.186359 4.300482 + 43 H 5.192008 5.946930 5.905322 5.166743 4.352216 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.419751 0.000000 + 8 H 3.881424 2.464931 0.000000 + 9 C 3.819577 4.678161 2.728419 0.000000 + 10 H 4.055160 5.535003 3.759440 1.099479 0.000000 + 11 H 4.540746 4.788986 2.558497 1.100921 1.779233 + 12 H 4.372413 5.064980 3.046212 1.103994 1.775989 + 13 H 2.149866 4.970139 4.302777 2.738327 2.434357 + 14 H 1.091783 4.322738 4.971836 4.693825 4.742317 + 15 I 3.070095 3.184831 5.212558 6.414238 6.864965 + 16 Br 4.444959 5.620147 7.153006 7.704962 8.061732 + 17 Ni 2.795848 3.325916 4.786622 5.687764 6.236653 + 18 N 4.276032 2.889810 4.499300 6.166341 6.981011 + 19 C 5.333919 3.414529 5.355152 7.321635 8.171756 + 20 C 6.435282 3.965740 5.648256 7.873133 8.822036 + 21 C 6.620880 4.058834 5.147707 7.366160 8.378869 + 22 C 5.783465 3.656524 4.269099 6.208262 7.207235 + 23 C 4.552033 3.058626 3.916942 5.547841 6.448856 + 24 C 3.986930 3.581074 3.715167 4.608610 5.413126 + 25 C 4.811645 4.442246 3.783645 4.295800 5.122795 + 26 C 4.955631 5.414235 4.442446 4.051116 4.650690 + 27 C 4.345659 5.641917 4.962069 4.173425 4.522847 + 28 C 3.417945 4.954074 4.875874 4.490822 4.857131 + 29 N 3.197278 3.890646 4.271202 4.668835 5.261386 + 30 C 5.662092 4.166151 6.400716 8.258365 9.011293 + 31 H 7.329118 4.746480 6.551655 8.877007 9.829448 + 32 H 7.621123 4.880308 5.752999 8.050400 9.100342 + 33 H 6.288727 4.287902 4.294537 6.066741 7.089602 + 34 H 5.641715 4.678870 3.842636 4.699892 5.625059 + 35 H 5.861447 6.250709 4.945630 4.288633 4.830041 + 36 H 4.916673 6.607066 5.776432 4.509331 4.621460 + 37 C 3.447163 5.778943 5.947205 5.271965 5.379562 + 38 H 5.401867 4.616415 6.749285 8.293951 8.954536 + 39 H 5.395668 3.806804 6.209924 8.126278 8.848215 + 40 H 6.760130 5.080776 7.305920 9.275537 10.060067 + 41 H 2.711818 5.564813 5.713602 4.859959 4.836739 + 42 H 3.775013 5.893314 6.477877 6.157080 6.332539 + 43 H 4.382357 6.802328 6.743716 5.731440 5.705492 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773367 0.000000 + 13 H 3.662440 3.307849 0.000000 + 14 H 5.470551 5.238726 2.479166 0.000000 + 15 I 6.833310 6.976051 5.187011 3.126751 0.000000 + 16 Br 8.524088 7.790534 6.034658 4.088107 3.980177 + 17 Ni 6.381400 5.819193 4.595940 3.039179 2.798361 + 18 N 6.638612 6.131312 5.941944 4.844147 3.797076 + 19 C 7.685893 7.332284 7.146438 5.840241 4.097583 + 20 C 8.100136 7.798618 8.118021 7.060192 5.288085 + 21 C 7.529817 7.150521 8.022877 7.383873 6.060681 + 22 C 6.459810 5.892319 6.945365 6.599841 5.865506 + 23 C 5.984755 5.322620 5.822480 5.293728 4.805481 + 24 C 5.236390 4.241577 4.814982 4.722786 5.159744 + 25 C 4.873961 3.632954 5.093374 5.613697 6.402079 + 26 C 4.806093 3.217086 4.702417 5.641838 7.064432 + 27 C 5.132318 3.539477 3.986367 4.813670 6.663577 + 28 C 5.463428 4.160906 3.651775 3.758022 5.465395 + 29 N 5.482402 4.445394 4.103521 3.710289 4.609511 + 30 C 8.663436 8.390762 7.671211 5.935076 3.706948 + 31 H 9.053472 8.840396 9.097955 7.905656 5.821052 + 32 H 8.111564 7.787045 8.944044 8.422981 7.048628 + 33 H 6.260022 5.599374 7.154990 7.166463 6.752539 + 34 H 5.066296 3.987627 5.931774 6.520615 7.025660 + 35 H 4.944035 3.280534 5.320485 6.565074 8.085745 + 36 H 5.517536 3.847323 4.144590 5.246134 7.447229 + 37 C 6.315426 5.120977 3.623515 3.331969 5.477052 + 38 H 8.824091 8.409874 7.388288 5.504229 3.608565 + 39 H 8.461630 8.399558 7.489653 5.656098 3.001887 + 40 H 9.644249 9.372058 8.764642 7.018271 4.682570 + 41 H 5.898146 4.925272 2.774369 2.436442 5.022466 + 42 H 7.157193 6.052423 4.430080 3.508939 5.180162 + 43 H 6.814431 5.466705 4.121078 4.209417 6.547855 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.389939 0.000000 + 18 N 3.825823 2.047038 0.000000 + 19 C 4.371103 3.044543 1.341455 0.000000 + 20 C 5.711101 4.337360 2.379285 1.400957 0.000000 + 21 C 6.431199 4.800664 2.766403 2.411031 1.387338 + 22 C 6.025830 4.202572 2.390463 2.756850 2.394066 + 23 C 4.764530 2.852875 1.345951 2.333347 2.734665 + 24 C 4.720649 2.853148 2.397695 3.648112 4.210183 + 25 C 5.980794 4.195801 3.696620 4.848588 5.144522 + 26 C 6.326510 4.794213 4.788399 6.030246 6.460667 + 27 C 5.544483 4.339276 4.900106 6.214700 6.910527 + 28 C 4.176654 3.057756 3.982652 5.297419 6.205205 + 29 N 3.692039 2.063515 2.647879 3.972589 4.885359 + 30 C 3.960657 3.298989 2.437696 1.492125 2.519013 + 31 H 6.347403 5.198582 3.357814 2.156223 1.091311 + 32 H 7.494172 5.890760 3.858533 3.407054 2.158666 + 33 H 6.854612 5.002388 3.374926 3.845200 3.386132 + 34 H 6.855019 4.990331 4.098725 5.063912 5.062474 + 35 H 7.394863 5.880917 5.783126 6.981074 7.283900 + 36 H 6.152139 5.201681 5.945580 7.262376 7.989601 + 37 C 3.677192 3.318860 4.805495 6.037308 7.134366 + 38 H 2.950592 2.854554 2.605469 2.140443 3.357100 + 39 H 4.306162 3.465112 2.920758 2.142886 3.096277 + 40 H 4.735904 4.353817 3.319754 2.141566 2.642855 + 41 H 3.907003 3.385048 5.101440 6.320067 7.478434 + 42 H 2.693521 2.945802 4.525442 5.627691 6.808051 + 43 H 4.496363 4.396546 5.790541 7.023786 8.070931 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390580 0.000000 + 23 C 2.396128 1.394149 0.000000 + 24 C 3.776505 2.523152 1.482501 0.000000 + 25 C 4.378421 2.991283 2.527227 1.395192 0.000000 + 26 C 5.753135 4.371129 3.777031 2.394043 1.389654 + 27 C 6.450878 5.129816 4.207644 2.731633 2.394480 + 28 C 6.014816 4.831459 3.643048 2.330513 2.757775 + 29 N 4.773121 3.681725 2.389310 1.342227 2.390073 + 30 C 3.785911 4.247707 3.686184 4.816436 6.123546 + 31 H 2.162422 3.393175 3.825150 5.298225 6.222165 + 32 H 1.092196 2.158920 3.393055 4.674615 5.057612 + 33 H 2.156691 1.089076 2.165165 2.770026 2.689815 + 34 H 4.052983 2.703000 2.779203 2.167535 1.089143 + 35 H 6.436500 5.053988 4.677198 3.391687 2.158011 + 36 H 7.532155 6.205587 5.295813 3.822108 3.393553 + 37 C 7.165472 6.100492 4.808019 3.681711 4.248554 + 38 H 4.496244 4.716934 3.905075 4.773684 6.135404 + 39 H 4.326731 4.773032 4.174785 5.251481 6.565111 + 40 H 4.009272 4.748499 4.438692 5.669939 6.916790 + 41 H 7.573074 6.538230 5.207859 4.146105 4.756092 + 42 H 7.018134 6.105360 4.777698 3.909919 4.724567 + 43 H 8.022481 6.900326 5.679531 4.447149 4.761664 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.388068 0.000000 + 28 C 2.410992 1.400075 0.000000 + 29 N 2.764822 2.377438 1.340753 0.000000 + 30 C 7.189226 7.152855 6.043905 4.798556 0.000000 + 31 H 7.543671 7.989405 7.250807 5.928671 2.724116 + 32 H 6.431221 7.267476 6.960217 5.765629 4.674727 + 33 H 4.030513 5.033482 5.037523 4.081412 5.335168 + 34 H 2.156583 3.387510 3.846670 3.374471 6.461743 + 35 H 1.092210 2.159088 3.406699 3.856975 8.200429 + 36 H 2.163270 1.091264 2.155093 3.355915 8.137567 + 37 C 3.787169 2.520188 1.491395 2.434386 6.468233 + 38 H 7.045746 6.815458 5.603831 4.479929 1.101401 + 39 H 7.612521 7.543401 6.403186 5.176172 1.100516 + 40 H 8.034054 8.064330 6.994810 5.748988 1.098266 + 41 H 4.325301 3.105317 2.138925 2.899933 6.658046 + 42 H 4.497897 3.354469 2.140411 2.608078 5.865343 + 43 H 4.017621 2.645720 2.144447 3.324585 7.478653 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505583 0.000000 + 33 H 4.302855 2.493094 0.000000 + 34 H 6.091174 4.528869 2.039168 0.000000 + 35 H 8.352641 6.988042 4.508479 2.492969 0.000000 + 36 H 9.064613 8.332976 6.058092 4.304576 2.506273 + 37 C 8.115174 8.170034 6.429610 5.337102 4.676315 + 38 H 3.681517 5.453628 5.771534 6.632725 8.097547 + 39 H 3.232158 5.188582 5.849238 6.913785 8.629843 + 40 H 2.420889 4.720764 5.816188 7.157755 9.013799 + 41 H 8.444175 8.599083 6.908757 5.825897 5.191311 + 42 H 7.715637 8.054637 6.579312 5.784188 5.454603 + 43 H 9.060710 8.989063 7.118297 5.834187 4.728355 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.726432 0.000000 + 38 H 7.727504 5.819333 0.000000 + 39 H 8.516048 6.763030 1.770308 0.000000 + 40 H 9.056241 7.432185 1.801522 1.781566 0.000000 + 41 H 3.256499 1.100497 6.042354 6.775546 7.684324 + 42 H 3.675356 1.100956 5.091036 6.220837 6.775127 + 43 H 2.417678 1.098048 6.794077 7.823258 8.407576 + 41 42 43 + 41 H 0.000000 + 42 H 1.764330 0.000000 + 43 H 1.780309 1.805881 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1830868 0.1409585 0.1340247 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3691.0512414304 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3690.9799489360 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24506 LenP2D= 64013. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.30D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.001236 -0.011796 -0.003847 + Rot= 0.999995 -0.002715 0.000759 -0.001120 Ang= -0.35 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.8723 S= 0.5594 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.23634771 A.U. after 27 cycles + NFock= 27 Conv=0.56D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.8340 S= 0.5411 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.8340, after 0.7516 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.78931406D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24506 LenP2D= 64013. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000585294 -0.001258423 -0.001175820 + 2 6 -0.000346378 -0.000240450 0.000308443 + 3 6 -0.000255142 -0.000036875 0.000241878 + 4 6 -0.000333212 0.000246162 0.000021917 + 5 6 -0.000478691 0.000085557 0.000176472 + 6 6 -0.000236055 0.000409452 -0.000302804 + 7 1 -0.000081329 -0.000197967 -0.000170119 + 8 1 -0.000171115 0.000056249 0.000192572 + 9 6 -0.000112773 0.000138921 0.000243625 + 10 1 -0.000125735 0.000173319 0.000269376 + 11 1 -0.000112248 0.000100299 0.000249987 + 12 1 -0.000199784 0.000146997 0.000195573 + 13 1 -0.000236087 0.000178417 0.000153121 + 14 1 -0.000154328 -0.000106476 -0.000112808 + 15 53 0.000063073 -0.000258926 -0.000428129 + 16 35 0.000264220 -0.000743354 -0.000740222 + 17 28 -0.000025317 0.001058753 0.001529688 + 18 7 0.000076411 -0.000165287 0.000133763 + 19 6 0.000046070 0.000088293 -0.000036504 + 20 6 0.000019122 -0.000042821 0.000028349 + 21 6 0.000088094 0.000038723 -0.000038236 + 22 6 0.000039456 0.000025446 -0.000060156 + 23 6 0.000168743 0.000026246 -0.000015682 + 24 6 0.000066895 0.000122435 -0.000104680 + 25 6 0.000106931 0.000015608 -0.000032980 + 26 6 0.000124582 0.000056664 -0.000082738 + 27 6 0.000046231 -0.000020097 -0.000038461 + 28 6 0.000186776 0.000008790 -0.000028198 + 29 7 -0.000064933 -0.000030000 -0.000092858 + 30 6 0.000064660 -0.000022352 0.000037345 + 31 1 0.000038808 0.000003141 0.000021176 + 32 1 0.000026703 0.000013319 -0.000029511 + 33 1 0.000055093 0.000021701 -0.000076428 + 34 1 0.000083034 0.000040246 -0.000033021 + 35 1 0.000089090 0.000036372 -0.000039288 + 36 1 0.000094719 0.000019147 -0.000056202 + 37 6 0.000081301 0.000015953 -0.000092786 + 38 1 0.000129985 -0.000042885 0.000002376 + 39 1 0.000045611 0.000057163 0.000030120 + 40 1 0.000091839 -0.000046274 0.000118052 + 41 1 0.000067467 0.000003443 -0.000039187 + 42 1 0.000089515 0.000024489 -0.000058702 + 43 1 0.000093404 0.000000880 -0.000068314 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001529688 RMS 0.000284313 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 3 Step number 1 out of a maximum of 40 + Point Number: 3 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.29301 + NET REACTION COORDINATE UP TO THIS POINT = 0.88847 + # OF POINTS ALONG THE PATH = 3 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.077255 -1.702078 -0.912340 + 2 6 0 -0.358433 -0.919386 -1.844855 + 3 6 0 1.013122 -1.069180 -1.963898 + 4 6 0 1.721028 -2.030203 -1.217417 + 5 6 0 0.989999 -2.837768 -0.342302 + 6 6 0 -0.391807 -2.703313 -0.194513 + 7 1 0 -0.885310 -0.185572 -2.456766 + 8 1 0 1.555226 -0.441677 -2.678020 + 9 6 0 3.203689 -2.186747 -1.382065 + 10 1 0 3.549688 -3.168049 -1.026719 + 11 1 0 3.505264 -2.083921 -2.436027 + 12 1 0 3.751436 -1.416691 -0.811775 + 13 1 0 1.508977 -3.617915 0.222812 + 14 1 0 -0.946855 -3.378490 0.459010 + 15 53 0 -3.159687 -1.929870 -1.166700 + 16 35 0 -3.174716 -0.804894 2.647147 + 17 28 0 -1.723234 -0.424355 0.790270 + 18 7 0 -1.619513 1.395550 -0.123384 + 19 6 0 -2.641973 2.110361 -0.617803 + 20 6 0 -2.402866 3.308158 -1.303199 + 21 6 0 -1.101589 3.766402 -1.453279 + 22 6 0 -0.061507 3.045077 -0.877521 + 23 6 0 -0.359241 1.862848 -0.201317 + 24 6 0 0.660488 1.092769 0.549738 + 25 6 0 2.014373 1.429289 0.553503 + 26 6 0 2.873242 0.719163 1.383535 + 27 6 0 2.354750 -0.280816 2.195444 + 28 6 0 0.990200 -0.585553 2.134804 + 29 7 0 0.184573 0.083480 1.296563 + 30 6 0 -4.031823 1.610101 -0.402926 + 31 1 0 -3.247037 3.871809 -1.704224 + 32 1 0 -0.897939 4.695879 -1.989320 + 33 1 0 0.961827 3.413547 -0.933578 + 34 1 0 2.392921 2.235212 -0.073688 + 35 1 0 3.938155 0.959789 1.410611 + 36 1 0 2.994343 -0.833986 2.885194 + 37 6 0 0.392406 -1.641698 3.002190 + 38 1 0 -4.112212 1.109438 0.574853 + 39 1 0 -4.298854 0.866618 -1.169199 + 40 1 0 -4.753703 2.435843 -0.461616 + 41 1 0 0.278325 -2.580890 2.440092 + 42 1 0 -0.618569 -1.348039 3.324831 + 43 1 0 1.030092 -1.840240 3.873853 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.413823 0.000000 + 3 C 2.424049 1.384837 0.000000 + 4 C 2.833924 2.439620 1.407810 0.000000 + 5 C 2.426577 2.784981 2.399586 1.397279 0.000000 + 6 C 1.409818 2.430461 2.788359 2.442024 1.396176 + 7 H 2.172990 1.091109 2.151215 3.425149 3.875808 + 8 H 3.411186 2.141135 1.094351 2.164316 3.393568 + 9 C 4.333823 3.809080 2.527067 1.499966 2.530880 + 10 H 4.854973 4.582493 3.423117 2.162189 2.670117 + 11 H 4.844266 4.078453 2.731918 2.161342 3.358352 + 12 H 4.838163 4.266801 2.991073 2.159515 3.140924 + 13 H 3.412858 3.878727 3.394647 2.154078 1.094222 + 14 H 2.169784 3.420706 3.878777 3.427227 2.164691 + 15 I 2.110240 3.054178 4.334588 4.882010 4.327101 + 16 Br 4.227793 5.303079 6.234547 6.356457 5.514910 + 17 Ni 2.224578 3.008590 3.935592 4.297963 3.803802 + 18 N 3.242190 3.148446 4.048846 4.908351 4.977796 + 19 C 4.131560 3.987428 5.028039 6.044798 6.144192 + 20 C 5.197353 4.727074 5.591653 6.746255 7.085708 + 21 C 5.495224 4.760485 5.302413 6.451622 7.015986 + 22 C 4.854734 4.091560 4.388867 5.389938 5.999999 + 23 C 3.705375 3.231415 3.686036 4.529440 4.892455 + 24 C 3.601193 3.289534 3.334177 3.741729 4.043938 + 25 C 4.638138 4.110790 3.685398 3.897473 4.478793 + 26 C 5.171062 4.852944 4.226526 3.956206 4.379141 + 27 C 4.843240 4.908477 4.440902 3.887105 3.852364 + 28 C 3.847868 4.215203 4.127200 3.722702 3.347914 + 29 N 3.108003 3.342020 3.556082 3.626078 3.445037 + 30 C 4.467606 4.687351 5.921710 6.856420 6.708644 + 31 H 6.033511 5.596370 6.529146 7.729967 8.051442 + 32 H 6.490447 5.642972 6.073607 7.259133 7.939321 + 33 H 5.507080 4.620369 4.599894 5.503759 6.279278 + 34 H 5.314858 4.545158 4.049166 4.466915 5.270244 + 35 H 6.134817 5.708767 4.905083 4.556560 5.117203 + 36 H 5.634959 5.798427 5.243495 4.459112 4.295261 + 37 C 4.181758 4.957755 5.037370 4.440862 3.601850 + 38 H 4.396286 4.905300 6.120513 6.862671 6.515686 + 39 H 4.128301 4.378725 5.709286 6.680783 6.509854 + 40 H 5.553541 5.699939 6.913632 7.901831 7.798418 + 41 H 3.721386 4.639701 4.713844 3.970141 2.883433 + 42 H 4.276606 5.193945 5.541736 5.154715 4.272546 + 43 H 5.231410 5.956475 5.888477 5.141450 4.332740 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.420579 0.000000 + 8 H 3.882491 2.463890 0.000000 + 9 C 3.821611 4.677563 2.728039 0.000000 + 10 H 4.055112 5.532578 3.760024 1.099518 0.000000 + 11 H 4.538193 4.783440 2.560893 1.101071 1.778611 + 12 H 4.382109 5.071594 3.042509 1.103742 1.775996 + 13 H 2.150264 4.969279 4.301796 2.737867 2.434791 + 14 H 1.091345 4.324380 4.972548 4.694339 4.740315 + 15 I 3.033896 3.143190 5.170030 6.372199 6.824105 + 16 Br 4.407223 5.628044 7.131737 7.669949 8.018691 + 17 Ni 2.817116 3.361901 4.772591 5.665653 6.215546 + 18 N 4.279369 2.912675 4.469959 6.138437 6.954358 + 19 C 5.330468 3.426217 5.326713 7.295273 8.146502 + 20 C 6.435164 3.979930 5.622979 7.850711 8.800603 + 21 C 6.629140 4.083119 5.125093 7.347140 8.360798 + 22 C 5.798240 3.689141 4.244181 6.187734 7.187902 + 23 C 4.566283 3.091896 3.887169 5.521582 6.424247 + 24 C 4.008924 3.614237 3.684223 4.577659 5.383983 + 25 C 4.840210 4.480810 3.762189 4.270435 5.098021 + 26 C 4.986394 5.449144 4.425036 4.025177 4.623561 + 27 C 4.373095 5.670107 4.941231 4.141478 4.488466 + 28 C 3.438105 4.975946 4.848013 4.453282 4.818246 + 29 N 3.212746 3.912099 4.236954 4.630771 5.224374 + 30 C 5.647893 4.164522 6.371888 8.229666 8.983271 + 31 H 7.325558 4.754620 6.528106 8.855606 9.808878 + 32 H 7.630567 4.903797 5.734702 8.035089 9.085668 + 33 H 6.308290 4.322692 4.272933 6.048998 7.072702 + 34 H 5.670833 4.720811 3.827534 4.682192 5.607282 + 35 H 5.894346 6.287628 4.935520 4.270734 4.809421 + 36 H 4.944187 6.633904 5.759714 4.481438 4.589044 + 37 C 3.458457 5.792501 5.920893 5.236609 5.341375 + 38 H 5.382417 4.613096 6.716173 8.259344 8.920014 + 39 H 5.381397 3.797001 6.185339 8.102869 8.826010 + 40 H 6.745992 5.081034 7.279777 9.248548 10.033407 + 41 H 2.721251 5.574121 5.692256 4.829284 4.802641 + 42 H 3.778091 5.903334 6.448340 6.121108 6.294665 + 43 H 4.395258 6.817876 6.720028 5.698181 5.668073 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773131 0.000000 + 13 H 3.661656 3.308230 0.000000 + 14 H 5.466125 5.247618 2.478755 0.000000 + 15 I 6.786495 6.939233 5.155256 3.104522 0.000000 + 16 Br 8.490978 7.765953 5.977246 4.046567 3.976333 + 17 Ni 6.363988 5.789930 4.579085 3.072362 2.856520 + 18 N 6.611988 6.101613 5.919640 4.856244 3.810389 + 19 C 7.660710 7.304341 7.123915 5.844693 4.110083 + 20 C 8.078603 7.774389 8.099489 7.066584 5.294181 + 21 C 7.511003 7.129364 8.009524 7.397991 6.063449 + 22 C 6.438743 5.869432 6.933442 6.620602 5.867917 + 23 C 5.958634 5.293931 5.805936 5.315350 4.812398 + 24 C 5.205661 4.207739 4.797641 4.752256 5.164905 + 25 C 4.847957 3.602911 5.083213 5.647348 6.404213 + 26 C 4.779726 3.186295 4.692414 5.677909 7.065219 + 27 C 5.101509 3.504898 3.967725 4.848854 6.665764 + 28 C 5.427997 4.122808 3.622163 3.789586 5.470711 + 29 N 5.445810 4.406599 4.075207 3.737226 4.615769 + 30 C 8.636376 8.361086 7.643570 5.928406 3.724965 + 31 H 9.033262 8.817217 9.079048 7.908050 5.827181 + 32 H 8.096508 7.769608 8.933418 8.437544 7.049310 + 33 H 6.240880 5.579243 7.146892 7.191253 6.752283 + 34 H 5.047065 3.965694 5.926919 6.553741 7.026667 + 35 H 4.924245 3.259067 5.316686 6.602237 8.085297 + 36 H 5.489879 3.818417 4.128541 5.281468 7.449221 + 37 C 6.281692 5.087243 3.588469 3.358248 5.484528 + 38 H 8.791409 8.375024 7.353201 5.493123 3.630110 + 39 H 8.438886 8.375465 7.468576 5.648708 3.019611 + 40 H 9.619621 9.343555 8.737139 7.010428 4.700796 + 41 H 5.868276 4.898214 2.739755 2.462096 5.025207 + 42 H 7.122852 6.017738 4.393327 3.527525 5.193232 + 43 H 6.782363 5.435091 4.088957 4.235055 6.555110 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.387385 0.000000 + 18 N 3.864770 2.039013 0.000000 + 19 C 4.409357 3.041634 1.341950 0.000000 + 20 C 5.754840 4.333147 2.379848 1.400592 0.000000 + 21 C 6.481366 4.793996 2.767274 2.411074 1.387745 + 22 C 6.077634 4.192830 2.391035 2.756801 2.394238 + 23 C 4.812224 2.841658 1.346375 2.333578 2.734861 + 24 C 4.765400 2.835780 2.396492 3.647587 4.210161 + 25 C 6.025078 4.178727 3.696545 4.849472 5.146794 + 26 C 6.363746 4.773593 4.786769 6.029792 6.462102 + 27 C 5.572584 4.315677 4.897135 6.212836 6.910582 + 28 C 4.202039 3.032570 3.979294 5.295043 6.204333 + 29 N 3.728017 2.038126 2.644334 3.970190 4.883866 + 30 C 3.983690 3.300351 2.437912 1.492687 2.519402 + 31 H 6.388366 5.196297 3.358534 2.156180 1.091398 + 32 H 7.545797 5.884219 3.859348 3.406996 2.159013 + 33 H 6.908532 4.991061 3.375210 3.845176 3.386574 + 34 H 6.902447 4.976189 4.099650 5.065749 5.065815 + 35 H 7.432097 5.861058 5.781929 6.981144 7.286161 + 36 H 6.173718 5.178033 5.942225 7.260043 7.989358 + 37 C 3.681121 3.294001 4.800198 6.032392 7.130988 + 38 H 2.972873 2.847129 2.604407 2.141465 3.359063 + 39 H 4.315338 3.484243 2.924443 2.143872 3.094163 + 40 H 4.760251 4.351057 3.319602 2.142367 2.644925 + 41 H 3.888512 3.373247 5.097575 6.315592 7.475420 + 42 H 2.699657 2.915043 4.518778 5.621304 6.803127 + 43 H 4.500796 4.369671 5.785209 7.018995 8.068028 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390531 0.000000 + 23 C 2.396248 1.394117 0.000000 + 24 C 3.776944 2.523856 1.482212 0.000000 + 25 C 4.381608 2.994641 2.528195 1.395086 0.000000 + 26 C 5.756080 4.374358 3.777397 2.393968 1.389565 + 27 C 6.452862 5.132540 4.207792 2.732326 2.395054 + 28 C 6.015765 4.833391 3.643230 2.331933 2.758448 + 29 N 4.772814 3.682153 2.388625 1.342723 2.389876 + 30 C 3.786707 4.248271 3.686785 4.815909 6.124046 + 31 H 2.162645 3.393306 3.825443 5.298317 6.224602 + 32 H 1.092127 2.158904 3.393113 4.675245 5.061435 + 33 H 2.156914 1.089093 2.164738 2.770747 2.693797 + 34 H 4.057020 2.706704 2.780170 2.166833 1.089119 + 35 H 6.440338 5.057793 4.677761 3.391444 2.157777 + 36 H 7.534093 6.208330 5.295847 3.822776 3.394044 + 37 C 7.164549 6.101152 4.807211 3.682893 4.249448 + 38 H 4.498514 4.718506 3.905746 4.772794 6.134965 + 39 H 4.325732 4.773455 4.177298 5.253661 6.568191 + 40 H 4.011449 4.749826 4.439298 5.669228 6.917403 + 41 H 7.573019 6.540149 5.208680 4.149128 4.759687 + 42 H 7.015778 6.104879 4.776062 3.910840 4.725060 + 43 H 8.022271 6.901700 5.678920 4.448471 4.762705 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.388520 0.000000 + 28 C 2.410921 1.399478 0.000000 + 29 N 2.764163 2.377050 1.341376 0.000000 + 30 C 7.187847 7.149504 6.040007 4.795501 0.000000 + 31 H 7.545280 7.989476 7.249855 5.927234 2.724810 + 32 H 6.435234 7.270470 6.961825 5.765681 4.675458 + 33 H 4.035124 5.037790 5.040692 4.082523 5.335780 + 34 H 2.156992 3.388335 3.847309 3.374069 6.463475 + 35 H 1.092096 2.159221 3.406315 3.856203 8.199535 + 36 H 2.163773 1.091252 2.154389 3.355637 8.133406 + 37 C 3.787910 2.520642 1.491696 2.434872 6.460868 + 38 H 7.042929 6.810339 5.598308 4.476138 1.101443 + 39 H 7.614273 7.543731 6.403072 5.176331 1.100566 + 40 H 8.032551 8.060416 6.990183 5.745553 1.098365 + 41 H 4.329002 3.108334 2.140406 2.900917 6.650153 + 42 H 4.498300 3.354863 2.141422 2.609245 5.856370 + 43 H 4.018635 2.646428 2.144789 3.325362 7.471190 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505720 0.000000 + 33 H 4.303305 2.493531 0.000000 + 34 H 6.094770 4.533684 2.043505 0.000000 + 35 H 8.355181 6.993261 4.513832 2.493511 0.000000 + 36 H 9.064330 8.336075 6.062645 4.305423 2.506552 + 37 C 8.111389 8.169764 6.431952 5.337933 4.676879 + 38 H 3.684211 5.456106 5.773226 6.633606 8.095016 + 39 H 3.228582 5.186720 5.849540 6.917590 8.632057 + 40 H 2.424070 4.723194 5.817726 7.159957 9.012900 + 41 H 8.440430 8.599690 6.912460 5.829705 5.195248 + 42 H 7.710191 8.052776 6.580607 5.784349 5.454727 + 43 H 9.057389 8.989714 7.121680 5.835212 4.729118 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.726933 0.000000 + 38 H 7.721249 5.809673 0.000000 + 39 H 8.515918 6.760181 1.770738 0.000000 + 40 H 9.051250 7.423391 1.801424 1.780457 0.000000 + 41 H 3.259838 1.100477 6.031124 6.772212 7.675209 + 42 H 3.675686 1.101092 5.080070 6.216551 6.764191 + 43 H 2.418320 1.098117 6.784342 7.820302 8.398421 + 41 42 43 + 41 H 0.000000 + 42 H 1.762698 0.000000 + 43 H 1.780278 1.806038 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1827491 0.1408757 0.1341961 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3689.2533510108 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3689.1820580227 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24505 LenP2D= 64000. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.27D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.008362 -0.007115 0.000667 + Rot= 0.999995 -0.002439 0.001407 -0.001598 Ang= -0.37 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.8327 S= 0.5405 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 3 forward-backward iterations + EnCoef did 6 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.23693290 A.U. after 27 cycles + NFock= 27 Conv=0.45D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7950 S= 0.5223 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7950, after 0.7509 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.80781546D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24505 LenP2D= 64000. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.008229640 -0.002172700 -0.002399645 + 2 6 -0.000325880 -0.000880078 0.001324360 + 3 6 -0.000249030 -0.000087665 0.000180870 + 4 6 -0.000646159 0.000527698 0.000016641 + 5 6 -0.000753432 -0.000079783 0.000295049 + 6 6 -0.000187903 0.001279330 -0.001040608 + 7 1 -0.000268541 -0.000288693 -0.000329836 + 8 1 -0.000264129 0.000122493 0.000319157 + 9 6 -0.000153644 0.000202450 0.000340727 + 10 1 -0.000241278 0.000223989 0.000362217 + 11 1 -0.000284281 0.000163923 0.000335125 + 12 1 -0.000302115 0.000221767 0.000277579 + 13 1 -0.000292640 0.000279804 0.000288797 + 14 1 -0.000322069 -0.000309967 -0.000091813 + 15 53 -0.006856915 -0.001032555 -0.001262703 + 16 35 0.000423281 -0.001114245 -0.001325457 + 17 28 -0.001019073 0.002359259 0.003549525 + 18 7 0.000147961 -0.000384939 0.000403233 + 19 6 -0.000073250 0.000156579 -0.000098863 + 20 6 0.000047630 -0.000106410 0.000058156 + 21 6 0.000153280 0.000104218 -0.000081469 + 22 6 0.000068917 0.000039659 -0.000069508 + 23 6 0.000470045 0.000073418 -0.000037183 + 24 6 0.000154607 0.000416436 -0.000291206 + 25 6 0.000186879 0.000028454 0.000004588 + 26 6 0.000248977 0.000121507 -0.000128253 + 27 6 0.000035246 -0.000023617 -0.000028684 + 28 6 0.000409779 -0.000056478 0.000089453 + 29 7 -0.000158758 -0.000079400 -0.000210252 + 30 6 0.000204457 0.000011322 0.000036511 + 31 1 0.000058662 -0.000023387 0.000020643 + 32 1 0.000033600 0.000034869 -0.000058256 + 33 1 0.000100896 0.000074199 -0.000123730 + 34 1 0.000169030 0.000092625 -0.000028820 + 35 1 0.000174711 0.000056229 -0.000040250 + 36 1 0.000152268 0.000035974 -0.000065202 + 37 6 0.000144029 0.000053391 -0.000155124 + 38 1 0.000189187 -0.000089415 0.000030206 + 39 1 0.000119253 -0.000016361 0.000025497 + 40 1 0.000122424 -0.000051678 0.000158344 + 41 1 0.000092348 0.000021020 -0.000069841 + 42 1 0.000149605 0.000079921 -0.000084828 + 43 1 0.000112383 0.000016837 -0.000095149 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008229640 RMS 0.001115864 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 4 Step number 1 out of a maximum of 40 + Point Number: 4 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.29666 + NET REACTION COORDINATE UP TO THIS POINT = 1.18513 + # OF POINTS ALONG THE PATH = 4 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.071660 -1.719928 -0.931246 + 2 6 0 -0.366804 -0.929236 -1.852229 + 3 6 0 1.007536 -1.066911 -1.959501 + 4 6 0 1.710468 -2.022236 -1.204538 + 5 6 0 0.979817 -2.837299 -0.335602 + 6 6 0 -0.403762 -2.711676 -0.202953 + 7 1 0 -0.899502 -0.203190 -2.469180 + 8 1 0 1.551623 -0.431639 -2.664575 + 9 6 0 3.194098 -2.173037 -1.359668 + 10 1 0 3.539670 -3.152517 -0.999877 + 11 1 0 3.496009 -2.072888 -2.413396 + 12 1 0 3.735523 -1.398600 -0.790001 + 13 1 0 1.500195 -3.607978 0.240807 + 14 1 0 -0.964869 -3.385856 0.447436 + 15 53 0 -3.233473 -1.939598 -1.188276 + 16 35 0 -3.182738 -0.877162 2.626892 + 17 28 0 -1.727917 -0.406443 0.808429 + 18 7 0 -1.610712 1.398293 -0.119265 + 19 6 0 -2.634534 2.111352 -0.615372 + 20 6 0 -2.397242 3.307810 -1.303296 + 21 6 0 -1.096796 3.767903 -1.456224 + 22 6 0 -0.054797 3.047332 -0.882680 + 23 6 0 -0.349933 1.865829 -0.203987 + 24 6 0 0.670327 1.095791 0.544470 + 25 6 0 2.024468 1.432686 0.549554 + 26 6 0 2.883587 0.722223 1.378967 + 27 6 0 2.364669 -0.279095 2.189539 + 28 6 0 1.000552 -0.584721 2.127851 + 29 7 0 0.193391 0.084452 1.289766 + 30 6 0 -4.022811 1.609237 -0.398791 + 31 1 0 -3.242931 3.869952 -1.703261 + 32 1 0 -0.895606 4.697676 -1.992761 + 33 1 0 0.968201 3.416671 -0.941916 + 34 1 0 2.402877 2.240367 -0.075748 + 35 1 0 3.948354 0.963792 1.407641 + 36 1 0 3.004028 -0.831805 2.879955 + 37 6 0 0.402080 -1.640065 2.995378 + 38 1 0 -4.100758 1.102793 0.576163 + 39 1 0 -4.290545 0.867912 -1.167174 + 40 1 0 -4.746159 2.434059 -0.451180 + 41 1 0 0.285004 -2.579485 2.434263 + 42 1 0 -0.608296 -1.345253 3.318525 + 43 1 0 1.039366 -1.839510 3.867062 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.403647 0.000000 + 3 C 2.409729 1.385378 0.000000 + 4 C 2.811816 2.434998 1.405962 0.000000 + 5 C 2.410782 2.784646 2.402518 1.397579 0.000000 + 6 C 1.400022 2.428697 2.789708 2.438947 1.395589 + 7 H 2.166881 1.091576 2.154665 3.423477 3.875891 + 8 H 3.397901 2.141932 1.093952 2.164934 3.396804 + 9 C 4.311095 3.803903 2.522770 1.499321 2.528437 + 10 H 4.829222 4.574935 3.417943 2.159954 2.663357 + 11 H 4.815074 4.067453 2.722225 2.156864 3.351533 + 12 H 4.819980 4.263533 2.986580 2.159076 3.141695 + 13 H 3.398953 3.878420 3.397218 2.155878 1.094068 + 14 H 2.165061 3.417766 3.880881 3.427230 2.166995 + 15 I 2.188094 3.111182 4.398013 4.944658 4.391439 + 16 Br 4.222234 5.291004 6.215256 6.319376 5.472237 + 17 Ni 2.276485 3.033981 3.947196 4.299455 3.814406 + 18 N 3.266985 3.157192 4.039669 4.889588 4.969696 + 19 C 4.149826 3.989685 5.017241 6.026002 6.134407 + 20 C 5.212843 4.730387 5.582231 6.729964 7.078370 + 21 C 5.512941 4.769992 5.296879 6.439704 7.014044 + 22 C 4.874744 4.104932 4.383502 5.377757 5.999883 + 23 C 3.729269 3.244900 3.677705 4.512582 4.889271 + 24 C 3.624986 3.304624 3.325788 3.723307 4.042216 + 25 C 4.660230 4.131031 3.684765 3.887406 4.484147 + 26 C 5.190873 4.871652 4.226813 3.947501 4.385691 + 27 C 4.860417 4.921333 4.435876 3.871211 3.852085 + 28 C 3.865337 4.222487 4.115703 3.698006 3.338135 + 29 N 3.128743 3.348659 3.542063 3.600168 3.434664 + 30 C 4.480640 4.682169 5.907789 6.834274 6.693427 + 31 H 6.046253 5.597008 6.519566 7.713803 8.042966 + 32 H 6.507185 5.653452 6.070710 7.250527 7.939726 + 33 H 5.526824 4.636573 4.597775 5.495602 6.283303 + 34 H 5.337435 4.568741 4.053837 4.463562 5.279708 + 35 H 6.154127 5.729826 4.910175 4.554995 5.128294 + 36 H 5.650243 5.810815 5.240381 4.446741 4.296422 + 37 C 4.194837 4.959411 5.024531 4.415566 3.586443 + 38 H 4.406299 4.895778 6.101793 6.834256 6.493681 + 39 H 4.136883 4.369757 5.695698 6.660819 6.495908 + 40 H 5.566687 5.696791 6.901943 7.881252 7.783789 + 41 H 3.729079 4.639202 4.702669 3.947574 2.867296 + 42 H 4.291345 5.193081 5.526839 5.127676 4.254521 + 43 H 5.243519 5.959547 5.877650 5.119071 4.319898 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.416730 0.000000 + 8 H 3.883514 2.469491 0.000000 + 9 C 3.817422 4.676417 2.726347 0.000000 + 10 H 4.047232 5.528439 3.758554 1.099205 0.000000 + 11 H 4.527948 4.776965 2.556838 1.100692 1.779197 + 12 H 4.382062 5.072682 3.036191 1.103365 1.777254 + 13 H 2.150658 4.969422 4.304999 2.736764 2.430267 + 14 H 1.091956 4.317440 4.974409 4.693992 4.737092 + 15 I 3.094225 3.178560 5.229775 6.434091 6.883468 + 16 Br 4.369918 5.624709 7.114232 7.631251 7.970036 + 17 Ni 2.844359 3.386783 4.776796 5.661071 6.209538 + 18 N 4.284341 2.931325 4.452821 6.113853 6.929054 + 19 C 5.329918 3.435701 5.309421 7.272064 8.122620 + 20 C 6.435753 3.991194 5.606255 7.829811 8.779226 + 21 C 6.635957 4.102997 5.109833 7.329111 8.342499 + 22 C 5.809473 3.714351 4.225988 6.167259 7.167430 + 23 C 4.577821 3.116723 3.866364 5.496198 6.398925 + 24 C 4.026054 3.637829 3.661652 4.547570 5.354088 + 25 C 4.861924 4.509816 3.745653 4.244338 5.071554 + 26 C 5.010069 5.475070 4.410868 3.997383 4.593795 + 27 C 4.393822 5.688957 4.924097 4.107534 4.450792 + 28 C 3.453793 4.988834 4.826434 4.415562 4.777383 + 29 N 3.225389 3.925153 4.212833 4.595650 5.188258 + 30 C 5.639695 4.162506 6.353996 8.204429 8.956937 + 31 H 7.323225 4.761173 6.512723 8.835786 9.788437 + 32 H 7.638313 4.923970 5.722774 8.020797 9.070999 + 33 H 6.323368 4.350200 4.256457 6.031083 7.054789 + 34 H 5.693516 4.754492 3.816579 4.663970 5.588337 + 35 H 5.919797 6.316114 4.926915 4.250482 4.786143 + 36 H 4.965004 6.651763 5.745557 4.450779 4.552550 + 37 C 3.468004 5.798285 5.900577 5.200562 5.300381 + 38 H 5.368890 4.607358 6.693750 8.227602 8.886378 + 39 H 5.371243 3.787037 6.169439 8.081108 8.803642 + 40 H 6.737701 5.081748 7.264530 9.224877 10.008289 + 41 H 2.728880 5.576162 5.675889 4.798118 4.765977 + 42 H 3.782824 5.906491 6.426307 6.085139 6.254632 + 43 H 4.405487 6.825299 6.701253 5.663287 5.626953 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.774103 0.000000 + 13 H 3.658492 3.307659 0.000000 + 14 H 5.459641 5.251107 2.483662 0.000000 + 15 I 6.841389 7.001300 5.218561 3.148616 0.000000 + 16 Br 8.452214 7.733653 5.922890 3.995312 3.960663 + 17 Ni 6.359763 5.778281 4.581782 3.096685 2.933273 + 18 N 6.587164 6.070809 5.905094 4.860694 3.862338 + 19 C 7.637035 7.275155 7.109132 5.842656 4.134869 + 20 C 8.056962 7.747552 8.087174 7.065544 5.314865 + 21 C 7.491653 7.105484 8.001743 7.403891 6.100225 + 22 C 6.416226 5.843066 6.926281 6.631994 5.921726 + 23 C 5.931799 5.262210 5.795116 5.327541 4.874925 + 24 C 5.174357 4.171118 4.786056 4.771629 5.239813 + 25 C 4.820120 3.569075 5.077251 5.671412 6.483694 + 26 C 4.750761 3.150890 4.686131 5.705671 7.148038 + 27 C 5.068001 3.465572 3.953015 4.875726 6.745820 + 28 C 5.391185 4.081217 3.598703 3.812221 5.546112 + 29 N 5.410620 4.367101 4.054885 3.754214 4.688376 + 30 C 8.611000 8.330178 7.624435 5.917606 3.720291 + 31 H 9.013043 8.791501 9.066205 7.903279 5.832338 + 32 H 8.081074 7.749746 8.928190 8.444102 7.082812 + 33 H 6.220154 5.555896 7.143356 7.207040 6.812075 + 34 H 5.026301 3.940581 5.926059 6.577980 7.104805 + 35 H 4.901670 3.233547 5.315643 6.631832 8.169890 + 36 H 5.459111 3.784828 4.115064 5.309658 7.528886 + 37 C 6.246164 5.049678 3.558961 3.377623 5.550668 + 38 H 8.759753 8.338506 7.326289 5.477074 3.622371 + 39 H 8.416162 8.348479 7.453098 5.635746 2.999993 + 40 H 9.596675 9.313592 8.717912 6.998362 4.686192 + 41 H 5.836693 4.867900 2.710302 2.481914 5.090376 + 42 H 7.087291 5.979264 4.363257 3.540389 5.249386 + 43 H 6.747867 5.399250 4.060735 4.254643 6.619940 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.375898 0.000000 + 18 N 3.897479 2.032591 0.000000 + 19 C 4.443424 3.031246 1.342679 0.000000 + 20 C 5.794599 4.324703 2.380507 1.400378 0.000000 + 21 C 6.526839 4.790839 2.768866 2.411604 1.387888 + 22 C 6.123951 4.193774 2.392280 2.757273 2.394121 + 23 C 4.854139 2.843773 1.347342 2.334293 2.734824 + 24 C 4.803659 2.842175 2.394826 3.646739 4.209186 + 25 C 6.063475 4.186861 3.696354 4.850147 5.147878 + 26 C 6.396534 4.781775 4.785446 6.029653 6.462735 + 27 C 5.596667 4.321220 4.893655 6.210780 6.909527 + 28 C 4.223089 3.035984 3.974993 5.292251 6.202384 + 29 N 3.756442 2.040610 2.639382 3.966741 4.881125 + 30 C 4.005329 3.284339 2.437387 1.492092 2.519078 + 31 H 6.425647 5.185693 3.358910 2.155533 1.091406 + 32 H 7.592825 5.881449 3.860996 3.407366 2.159167 + 33 H 6.957276 4.994894 3.376595 3.845801 3.386540 + 34 H 6.944231 4.985061 4.101204 5.067874 5.068278 + 35 H 7.465130 5.869979 5.781302 6.981682 7.287674 + 36 H 6.192106 5.182997 5.938390 7.257607 7.988098 + 37 C 3.683574 3.292636 4.794158 6.027575 7.127149 + 38 H 2.994742 2.821723 2.602167 2.141672 3.361016 + 39 H 4.320586 3.477650 2.925905 2.143129 3.091314 + 40 H 4.783618 4.331841 3.318735 2.142442 2.647065 + 41 H 3.867848 3.378949 5.092834 6.310937 7.471548 + 42 H 2.706514 2.904393 4.511129 5.615096 6.797981 + 43 H 4.504475 4.366551 5.779021 7.014204 8.064600 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390661 0.000000 + 23 C 2.396621 1.394159 0.000000 + 24 C 3.776994 2.524099 1.481241 0.000000 + 25 C 4.383910 2.996951 2.528480 1.395429 0.000000 + 26 C 5.758291 4.376674 3.777463 2.394673 1.389522 + 27 C 6.453799 5.133952 4.206985 2.732646 2.394887 + 28 C 6.015795 4.834135 3.642316 2.332437 2.758507 + 29 N 4.772091 3.682360 2.387426 1.343778 2.391337 + 30 C 3.786762 4.248223 3.686980 4.814448 6.123733 + 31 H 2.162715 3.393266 3.825411 5.297344 6.225827 + 32 H 1.092167 2.159369 3.393646 4.675817 5.064617 + 33 H 2.156870 1.089240 2.164978 2.772103 2.697476 + 34 H 4.060393 2.709703 2.781130 2.167130 1.089286 + 35 H 6.443470 5.060823 4.678278 3.392337 2.158128 + 36 H 7.535019 6.209793 5.294995 3.823124 3.393852 + 37 C 7.163065 6.100800 4.805491 3.682908 4.249235 + 38 H 4.500799 4.720091 3.906347 4.771196 6.134161 + 39 H 4.323601 4.772040 4.177558 5.252800 6.568524 + 40 H 4.013365 4.750913 4.439684 5.667504 6.917051 + 41 H 7.571961 6.540538 5.208101 4.150595 4.761867 + 42 H 7.012932 6.103383 4.773456 3.910109 4.723938 + 43 H 8.021449 6.902062 5.677422 4.448797 4.762726 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.388863 0.000000 + 28 C 2.411380 1.399295 0.000000 + 29 N 2.766200 2.378277 1.342269 0.000000 + 30 C 7.186483 7.145988 6.035855 4.790882 0.000000 + 31 H 7.546028 7.988345 7.247667 5.924233 2.724094 + 32 H 6.438561 7.272501 6.962656 5.765652 4.675319 + 33 H 4.039214 5.041311 5.043377 4.084657 5.335916 + 34 H 2.156859 3.388314 3.847530 3.375563 6.464684 + 35 H 1.092203 2.159674 3.406778 3.858352 8.198736 + 36 H 2.163902 1.091303 2.154212 3.356770 8.129288 + 37 C 3.788280 2.520589 1.491483 2.434465 6.454301 + 38 H 7.040625 6.805464 5.592746 4.470567 1.101406 + 39 H 7.613949 7.541552 6.400237 5.172625 1.100753 + 40 H 8.030743 8.055958 6.984920 5.740270 1.098320 + 41 H 4.332154 3.110737 2.141257 2.900832 6.642955 + 42 H 4.497731 3.354075 2.141146 2.608183 5.848620 + 43 H 4.019234 2.646772 2.144961 3.325621 7.464381 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505768 0.000000 + 33 H 4.303341 2.493797 0.000000 + 34 H 6.097499 4.537984 2.047494 0.000000 + 35 H 8.356917 6.997755 4.518667 2.493710 0.000000 + 36 H 9.062940 8.338205 6.066369 4.305322 2.506717 + 37 C 8.107009 8.168995 6.433767 5.337861 4.677290 + 38 H 3.686300 5.458530 5.775201 6.634480 8.093139 + 39 H 3.224458 5.184043 5.848189 6.919302 8.632400 + 40 H 2.426765 4.725166 5.818956 7.161506 9.011740 + 41 H 8.435678 8.599387 6.915145 5.832367 5.198932 + 42 H 7.704414 8.050422 6.581232 5.783159 5.454010 + 43 H 9.053426 8.989796 7.124519 5.835264 4.729637 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.727039 0.000000 + 38 H 7.715447 5.800985 0.000000 + 39 H 8.513465 6.755554 1.769297 0.000000 + 40 H 9.045867 7.414958 1.801178 1.781305 0.000000 + 41 H 3.262839 1.100484 6.020517 6.766871 7.666420 + 42 H 3.674896 1.100998 5.070579 6.211163 6.753945 + 43 H 2.418625 1.098064 6.775547 7.815473 8.389451 + 41 42 43 + 41 H 0.000000 + 42 H 1.761599 0.000000 + 43 H 1.780319 1.805539 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1832257 0.1389241 0.1325802 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3679.5297042233 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3679.4584416134 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24496 LenP2D= 63937. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.25D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.027737 -0.016827 -0.008746 + Rot= 0.999997 -0.002342 -0.000471 0.000210 Ang= -0.27 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7954 S= 0.5225 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 2 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.23713780 A.U. after 25 cycles + NFock= 25 Conv=0.76D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7951 S= 0.5223 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7951, after 0.7510 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.81437735D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24496 LenP2D= 63937. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.014489219 -0.001564742 -0.002118105 + 2 6 -0.000357712 0.001278876 -0.002006339 + 3 6 -0.000217545 -0.000000556 0.000396430 + 4 6 0.000422470 -0.000313897 -0.000029694 + 5 6 -0.000123723 0.000311423 0.000075069 + 6 6 0.000122658 -0.002097689 0.000990863 + 7 1 0.000203097 -0.000254813 0.000205644 + 8 1 -0.000015803 -0.000068145 0.000070826 + 9 6 -0.000071380 0.000219259 0.000300141 + 10 1 0.000084574 0.000205484 0.000370239 + 11 1 0.000194556 0.000126066 0.000283891 + 12 1 -0.000157169 0.000230336 0.000305541 + 13 1 -0.000189060 0.000073904 -0.000070286 + 14 1 0.000049550 0.000259956 -0.000160192 + 15 53 0.012437582 0.000626609 0.000914978 + 16 35 0.000191501 -0.001008821 -0.000745272 + 17 28 -0.000485628 0.001655264 0.002106505 + 18 7 0.000138662 0.000073988 -0.000268838 + 19 6 0.000374446 0.000095195 0.000103011 + 20 6 -0.000004834 0.000016493 0.000026752 + 21 6 0.000123842 -0.000053799 -0.000015306 + 22 6 0.000050451 0.000065509 -0.000087970 + 23 6 -0.000181895 -0.000024322 0.000017463 + 24 6 0.000043297 -0.000372719 0.000209326 + 25 6 0.000079449 0.000065908 -0.000102357 + 26 6 0.000054764 0.000005914 -0.000044310 + 27 6 0.000171079 0.000007400 -0.000087796 + 28 6 -0.000065906 0.000202692 -0.000314084 + 29 7 0.000254090 0.000114857 -0.000005450 + 30 6 -0.000019950 -0.000077220 0.000064530 + 31 1 0.000075131 -0.000016335 -0.000020610 + 32 1 0.000057119 -0.000029507 -0.000063119 + 33 1 0.000064945 -0.000030168 -0.000116835 + 34 1 0.000084489 0.000041784 -0.000003055 + 35 1 0.000088685 0.000048166 -0.000058973 + 36 1 0.000127408 0.000017769 -0.000102702 + 37 6 0.000097772 -0.000038245 -0.000050208 + 38 1 0.000173219 -0.000010357 0.000074452 + 39 1 0.000125015 0.000137926 0.000064944 + 40 1 0.000099455 -0.000018267 0.000119257 + 41 1 0.000102693 0.000053548 -0.000079186 + 42 1 0.000122022 0.000055057 -0.000051557 + 43 1 0.000165803 -0.000009782 -0.000097620 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.014489219 RMS 0.001751230 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 5 Step number 1 out of a maximum of 40 + Point Number: 5 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.28362 + NET REACTION COORDINATE UP TO THIS POINT = 1.46875 + # OF POINTS ALONG THE PATH = 5 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.116532 -1.759494 -0.973168 + 2 6 0 -0.386176 -0.941500 -1.863600 + 3 6 0 0.993911 -1.063010 -1.950006 + 4 6 0 1.699481 -2.017579 -1.196575 + 5 6 0 0.965312 -2.830306 -0.328865 + 6 6 0 -0.423494 -2.721389 -0.212926 + 7 1 0 -0.909317 -0.212298 -2.482385 + 8 1 0 1.541961 -0.424977 -2.650547 + 9 6 0 3.185582 -2.164364 -1.346092 + 10 1 0 3.534437 -3.142011 -0.983328 + 11 1 0 3.492763 -2.065983 -2.398877 + 12 1 0 3.723989 -1.387705 -0.776474 + 13 1 0 1.487767 -3.597133 0.251487 + 14 1 0 -0.977019 -3.396275 0.440556 + 15 53 0 -3.176180 -1.948103 -1.203340 + 16 35 0 -3.195651 -0.927533 2.618477 + 17 28 0 -1.715924 -0.366069 0.853788 + 18 7 0 -1.604593 1.401007 -0.117090 + 19 6 0 -2.629078 2.113260 -0.614077 + 20 6 0 -2.393884 3.308302 -1.303540 + 21 6 0 -1.093374 3.769209 -1.458396 + 22 6 0 -0.050570 3.049319 -0.886186 + 23 6 0 -0.343859 1.868530 -0.205585 + 24 6 0 0.677004 1.098097 0.540936 + 25 6 0 2.031007 1.434981 0.546966 + 26 6 0 2.889846 0.724086 1.375864 + 27 6 0 2.370719 -0.278336 2.185643 + 28 6 0 1.007283 -0.583960 2.123347 + 29 7 0 0.200105 0.085692 1.284919 + 30 6 0 -4.017016 1.608534 -0.395850 + 31 1 0 -3.240307 3.869506 -1.703275 + 32 1 0 -0.893400 4.698693 -1.995522 + 33 1 0 0.972454 3.418038 -0.947399 + 34 1 0 2.408703 2.243744 -0.077139 + 35 1 0 3.954334 0.966242 1.405571 + 36 1 0 3.009909 -0.830927 2.876273 + 37 6 0 0.408016 -1.639034 2.991250 + 38 1 0 -4.092927 1.099987 0.578295 + 39 1 0 -4.285911 0.869750 -1.166202 + 40 1 0 -4.741802 2.432462 -0.445165 + 41 1 0 0.288811 -2.578398 2.430657 + 42 1 0 -0.602073 -1.343714 3.315008 + 43 1 0 1.045696 -1.839341 3.862574 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.412588 0.000000 + 3 C 2.427606 1.388118 0.000000 + 4 C 2.836626 2.439843 1.405947 0.000000 + 5 C 2.428135 2.783796 2.398385 1.397301 0.000000 + 6 C 1.408372 2.427782 2.788674 2.443345 1.397886 + 7 H 2.171287 1.090094 2.151608 3.423182 3.873738 + 8 H 3.414985 2.145645 1.094625 2.162228 3.392394 + 9 C 4.337185 3.810599 2.526086 1.500799 2.531368 + 10 H 4.852110 4.581303 3.422132 2.162611 2.669435 + 11 H 4.834478 4.073960 2.729780 2.159567 3.355167 + 12 H 4.858761 4.274857 2.989303 2.161449 3.145115 + 13 H 3.414538 3.877840 3.392970 2.153299 1.094436 + 14 H 2.167287 3.418210 3.878592 3.427048 2.164482 + 15 I 2.081034 3.038637 4.327881 4.876161 4.323765 + 16 Br 4.232589 5.289836 6.200147 6.301202 5.442516 + 17 Ni 2.374589 3.079537 3.961085 4.312362 3.828858 + 18 N 3.310565 3.165782 4.022833 4.875338 4.955126 + 19 C 4.173124 3.990423 4.999945 6.011619 6.118810 + 20 C 5.236729 4.733432 5.568074 6.718042 7.065175 + 21 C 5.550003 4.780700 5.286660 6.430824 7.004828 + 22 C 4.926309 4.122451 4.374232 5.369588 5.992713 + 23 C 3.787976 3.262985 3.664227 4.501016 4.879363 + 24 C 3.697986 3.327476 3.312945 3.711043 4.033859 + 25 C 4.735238 4.159479 3.681086 3.882012 4.482796 + 26 C 5.266610 4.899043 4.224890 3.943493 4.386756 + 27 C 4.932832 4.943342 4.428872 3.861985 3.848437 + 28 C 3.934574 4.238550 4.101447 3.681886 3.325834 + 29 N 3.199562 3.363335 3.523405 3.581856 3.419486 + 30 C 4.482155 4.673324 5.887439 6.816758 6.673183 + 31 H 6.060455 5.596208 6.505321 7.701689 8.028930 + 32 H 6.542413 5.664490 6.063104 7.243594 7.932110 + 33 H 5.583132 4.657346 4.591892 5.489680 6.278888 + 34 H 5.408887 4.598757 4.055106 4.462623 5.281356 + 35 H 6.229102 5.759079 4.913437 4.556173 5.133838 + 36 H 5.719086 5.831982 5.235559 4.439984 4.295439 + 37 C 4.249160 4.968588 5.009100 4.398756 3.571116 + 38 H 4.409375 4.885746 6.078386 6.813323 6.469615 + 39 H 4.122517 4.356022 5.676833 6.645488 6.478186 + 40 H 5.567213 5.689205 6.883406 7.864961 7.764110 + 41 H 3.772482 4.644964 4.688686 3.932089 2.852380 + 42 H 4.338893 5.198689 5.508750 5.109367 4.236090 + 43 H 5.297735 5.970381 5.864423 5.104331 4.307741 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.417895 0.000000 + 8 H 3.883107 2.466227 0.000000 + 9 C 3.823580 4.676529 2.725539 0.000000 + 10 H 4.054092 5.529678 3.759236 1.099587 0.000000 + 11 H 4.532660 4.777178 2.561614 1.101089 1.778582 + 12 H 4.392939 5.075357 3.033190 1.103425 1.776601 + 13 H 2.153026 4.967612 4.299688 2.736359 2.433262 + 14 H 1.090367 4.322717 4.972806 4.694354 4.737651 + 15 I 3.025917 3.128520 5.164802 6.367037 6.819546 + 16 Br 4.349669 5.635395 7.103531 7.613651 7.948018 + 17 Ni 2.890638 3.435740 4.785149 5.665518 6.216682 + 18 N 4.289328 2.946317 4.433218 6.096564 6.913683 + 19 C 5.329105 3.443309 5.290314 7.255631 8.108215 + 20 C 6.436540 3.998530 5.589515 7.815518 8.766645 + 21 C 6.642876 4.115195 5.094841 7.316376 8.331103 + 22 C 5.821806 3.731413 4.209496 6.153591 7.155018 + 23 C 4.590616 3.135826 3.846340 5.479228 6.383697 + 24 C 4.045723 3.657050 3.640531 4.527414 5.335430 + 25 C 4.886453 4.531666 3.731313 4.227528 5.054796 + 26 C 5.037238 5.495138 4.398764 3.979905 4.574712 + 27 C 4.419193 5.705566 4.908878 4.085860 4.426878 + 28 C 3.474751 5.002425 4.806373 4.390862 4.752006 + 29 N 3.242240 3.938552 4.189183 4.571437 5.165344 + 30 C 5.629840 4.162553 6.334118 8.186277 8.940763 + 31 H 7.320893 4.764625 6.496922 8.821973 9.776342 + 32 H 7.645657 4.935091 5.710694 8.010081 9.061286 + 33 H 6.338824 4.367675 4.241912 6.018314 7.042677 + 34 H 5.717720 4.777720 3.807327 4.652439 5.576272 + 35 H 5.948406 6.337213 4.920074 4.238315 4.770838 + 36 H 4.990516 6.667702 5.732836 4.431397 4.529101 + 37 C 3.482764 5.807893 5.881295 5.177197 5.275482 + 38 H 5.356648 4.607084 6.671049 8.205847 8.866222 + 39 H 5.359411 3.782136 6.151722 8.066065 8.791218 + 40 H 6.727845 5.082614 7.246678 9.207926 9.993023 + 41 H 2.741598 5.583182 5.659174 4.777712 4.744159 + 42 H 3.791595 5.914750 6.405373 6.061818 6.230592 + 43 H 4.421111 6.835777 6.683371 5.640474 5.601209 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773618 0.000000 + 13 H 3.659079 3.307411 0.000000 + 14 H 5.459946 5.254998 2.480174 0.000000 + 15 I 6.776282 6.936036 5.156377 3.104176 0.000000 + 16 Br 8.438293 7.721326 5.887598 3.969932 3.955785 + 17 Ni 6.371809 5.770108 4.589790 3.146250 2.977744 + 18 N 6.573401 6.050247 5.888968 4.870189 3.855693 + 19 C 7.624206 7.255660 7.092687 5.847780 4.140196 + 20 C 8.045826 7.730372 8.072816 7.071120 5.315244 + 21 C 7.481084 7.089835 7.990555 7.413752 6.090221 + 22 C 6.403886 5.826364 6.916365 6.645618 5.902902 + 23 C 5.916975 5.241791 5.782494 5.341963 4.856361 + 24 C 5.155812 4.147155 4.773500 4.790120 5.212376 + 25 C 4.803277 3.547568 5.069970 5.692151 6.451637 + 26 C 4.732511 3.128580 4.680063 5.727550 7.112634 + 27 C 5.047028 3.440375 3.941444 4.896348 6.711290 + 28 C 5.368846 4.054067 3.579656 3.831235 5.516257 + 29 N 5.389031 4.340276 4.035995 3.771295 4.661229 + 30 C 8.597149 8.309361 7.603989 5.915173 3.742821 + 31 H 9.002673 8.774888 9.051325 7.906331 5.839402 + 32 H 8.072295 7.736317 8.918505 8.453992 7.072378 + 33 H 6.207514 5.540336 7.135510 7.222308 6.787646 + 34 H 5.013920 3.925107 5.922158 6.598556 7.073247 + 35 H 4.886846 3.217987 5.314156 6.654401 8.132900 + 36 H 5.439276 3.763306 4.105888 5.330040 7.493932 + 37 C 6.225063 5.025394 3.536427 3.392972 5.525991 + 38 H 8.742402 8.314336 7.301635 5.472132 3.647670 + 39 H 8.405104 8.331056 7.436279 5.632887 3.028726 + 40 H 9.584417 9.293711 8.697636 6.995161 4.713317 + 41 H 5.818271 4.848081 2.687768 2.496348 5.060571 + 42 H 7.066671 5.954576 4.339411 3.551910 5.235149 + 43 H 6.726460 5.375686 4.040447 4.269148 6.595419 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.370435 0.000000 + 18 N 3.928981 2.019297 0.000000 + 19 C 4.474018 3.022508 1.343083 0.000000 + 20 C 5.828151 4.314475 2.380844 1.399571 0.000000 + 21 C 6.565047 4.778523 2.769264 2.411105 1.388432 + 22 C 6.163567 4.179209 2.392368 2.756620 2.394239 + 23 C 4.891422 2.828120 1.347537 2.334306 2.735151 + 24 C 4.839092 2.822723 2.393833 3.646203 4.209211 + 25 C 6.098408 4.168622 3.695904 4.850203 5.149112 + 26 C 6.426912 4.761734 4.784047 6.028946 6.463372 + 27 C 5.620789 4.299091 4.891408 6.209359 6.909400 + 28 C 4.245921 3.012492 3.972599 5.290710 6.201709 + 29 N 3.786312 2.015224 2.636781 3.965034 4.879970 + 30 C 4.023983 3.279585 2.437326 1.492897 2.519458 + 31 H 6.456866 5.177105 3.359320 2.155076 1.091408 + 32 H 7.631760 5.869150 3.861221 3.406674 2.159509 + 33 H 6.998040 4.979068 3.376240 3.845072 3.386903 + 34 H 6.980840 4.968933 4.101017 5.067994 5.069732 + 35 H 7.495319 5.850756 5.780068 6.981114 7.288649 + 36 H 6.211663 5.161398 5.935939 7.255960 7.987805 + 37 C 3.692101 3.271132 4.791056 6.025117 7.125447 + 38 H 3.013019 2.806307 2.601150 2.142738 3.362246 + 39 H 4.329283 3.494631 2.927855 2.143887 3.089524 + 40 H 4.802713 4.321457 3.318677 2.143367 2.648891 + 41 H 3.860325 3.376371 5.090350 6.308419 7.469560 + 42 H 2.717537 2.872987 4.507531 5.612230 6.795795 + 43 H 4.513113 4.341643 5.775951 7.011948 8.063353 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390361 0.000000 + 23 C 2.396641 1.394095 0.000000 + 24 C 3.777089 2.524541 1.480886 0.000000 + 25 C 4.385413 2.998828 2.528693 1.395296 0.000000 + 26 C 5.759499 4.378312 3.777245 2.394505 1.389262 + 27 C 6.454578 5.135374 4.206654 2.732819 2.395021 + 28 C 6.015955 4.834983 3.642007 2.332900 2.758462 + 29 N 4.771494 3.682339 2.386631 1.343840 2.391100 + 30 C 3.787506 4.248410 3.687259 4.813724 6.123528 + 31 H 2.163181 3.393341 3.825754 5.297407 6.227138 + 32 H 1.091987 2.159033 3.393478 4.675904 5.066380 + 33 H 2.156868 1.089164 2.164242 2.772104 2.699292 + 34 H 4.061952 2.711371 2.780986 2.166403 1.089155 + 35 H 6.445020 5.062669 4.678078 3.392031 2.157802 + 36 H 7.535750 6.211194 5.294589 3.823267 3.393856 + 37 C 7.162583 6.101267 4.805005 3.683514 4.249493 + 38 H 4.502241 4.720725 3.906486 4.770078 6.133169 + 39 H 4.322561 4.771482 4.178530 5.253284 6.569465 + 40 H 4.015540 4.752123 4.440419 5.667133 6.917386 + 41 H 7.571478 6.541241 5.208188 4.151910 4.763482 + 42 H 7.012042 6.103518 4.772815 3.910749 4.724015 + 43 H 8.021481 6.903008 5.677067 4.449467 4.762907 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.389276 0.000000 + 28 C 2.411174 1.398658 0.000000 + 29 N 2.765958 2.378105 1.342733 0.000000 + 30 C 7.185120 7.143356 6.032989 4.788333 0.000000 + 31 H 7.546757 7.988235 7.246959 5.923089 2.724818 + 32 H 6.440239 7.273749 6.963052 5.765138 4.676004 + 33 H 4.041203 5.043242 5.044471 4.084642 5.336040 + 34 H 2.156867 3.388586 3.847340 3.374951 6.464900 + 35 H 1.092089 2.159937 3.406382 3.858000 8.197565 + 36 H 2.164188 1.091279 2.153694 3.356724 8.126218 + 37 C 3.788573 2.520456 1.491830 2.435051 6.449810 + 38 H 7.038219 6.801622 5.588828 4.467464 1.101517 + 39 H 7.614118 7.540801 6.399399 5.171758 1.100704 + 40 H 8.029741 8.053417 6.981979 5.737854 1.098456 + 41 H 4.334095 3.112018 2.142061 2.901373 6.637747 + 42 H 4.497730 3.353802 2.141801 2.609206 5.843634 + 43 H 4.019425 2.646605 2.145313 3.326422 7.460098 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506179 0.000000 + 33 H 4.303781 2.494002 0.000000 + 34 H 6.099077 4.539917 2.049178 0.000000 + 35 H 8.358034 6.999939 4.520994 2.493876 0.000000 + 36 H 9.062645 8.339478 6.068393 4.305542 2.506934 + 37 C 8.105112 8.168743 6.434712 5.337951 4.677415 + 38 H 3.688192 5.460054 5.775741 6.633925 8.090778 + 39 H 3.221842 5.182442 5.847396 6.920388 8.632785 + 40 H 2.429491 4.727538 5.820337 7.162456 9.010983 + 41 H 8.433241 8.599113 6.916349 5.834041 5.201090 + 42 H 7.702020 8.049676 6.581910 5.782844 5.453687 + 43 H 9.052040 8.990176 7.126096 5.835298 4.729518 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.726921 0.000000 + 38 H 7.710992 5.795090 0.000000 + 39 H 8.512514 6.753618 1.770175 0.000000 + 40 H 9.042714 7.409902 1.801110 1.780393 0.000000 + 41 H 3.264445 1.100400 6.013434 6.764260 7.660688 + 42 H 3.674487 1.101051 5.064320 6.208972 6.748019 + 43 H 2.418227 1.098164 6.769902 7.813693 8.384512 + 41 42 43 + 41 H 0.000000 + 42 H 1.760737 0.000000 + 43 H 1.780299 1.805718 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1825623 0.1395840 0.1332157 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3679.7558771243 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3679.6834439604 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24507 LenP2D= 63959. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.23D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.016669 0.000530 0.008247 + Rot= 0.999996 -0.001390 0.001493 -0.001768 Ang= -0.31 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7940 S= 0.5217 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.24012771 A.U. after 30 cycles + NFock= 30 Conv=0.52D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7793 S= 0.5145 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7793, after 0.7506 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.85183280D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24507 LenP2D= 63959. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.016004815 -0.006720753 -0.008504199 + 2 6 -0.000873789 -0.002842026 0.001658293 + 3 6 -0.001090432 -0.000378457 0.000189703 + 4 6 -0.000685108 0.000635153 0.000006426 + 5 6 -0.001697428 -0.000107674 0.000079096 + 6 6 -0.000037862 0.001155430 -0.003280132 + 7 1 -0.000699960 0.000019561 -0.000899331 + 8 1 -0.000719608 0.000288116 0.000626226 + 9 6 -0.000373444 0.000261154 0.000386050 + 10 1 -0.000295984 0.000336960 0.000380684 + 11 1 -0.000215325 0.000182184 0.000437686 + 12 1 -0.000458205 0.000219800 0.000301845 + 13 1 -0.000671716 0.000500910 0.000404587 + 14 1 -0.000685813 -0.000868294 0.000199830 + 15 53 -0.010341368 -0.004155060 -0.005513355 + 16 35 -0.000457063 -0.001590643 -0.000528559 + 17 28 -0.006380331 0.006030757 0.016721575 + 18 7 0.000500899 0.003143509 -0.001297973 + 19 6 -0.000423251 0.000469766 -0.000336192 + 20 6 0.000064932 -0.000105575 0.000043777 + 21 6 0.000186060 0.000141708 -0.000127982 + 22 6 0.000088821 0.000057951 -0.000100313 + 23 6 0.001219291 0.000886373 -0.000495382 + 24 6 0.001064379 0.001110132 -0.000623023 + 25 6 0.000191588 0.000036821 -0.000016753 + 26 6 0.000241671 0.000113927 -0.000135010 + 27 6 0.000045896 -0.000024312 -0.000052597 + 28 6 0.000828946 -0.000205747 0.000287355 + 29 7 0.003733990 0.000951298 0.000832510 + 30 6 0.000166715 0.000143716 -0.000026627 + 31 1 0.000065411 -0.000003415 -0.000023431 + 32 1 0.000078180 0.000056558 -0.000124745 + 33 1 0.000139755 0.000057764 -0.000176818 + 34 1 0.000164986 0.000121155 -0.000055125 + 35 1 0.000171122 0.000052215 -0.000060096 + 36 1 0.000138659 0.000005497 -0.000095651 + 37 6 0.000234085 0.000020776 -0.000102635 + 38 1 0.000162473 0.000019651 0.000066722 + 39 1 0.000110962 -0.000020896 0.000019656 + 40 1 0.000123440 -0.000092934 0.000148057 + 41 1 0.000085064 0.000020940 -0.000100985 + 42 1 0.000185039 0.000069952 0.000020624 + 43 1 0.000109510 0.000006056 -0.000133784 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.016721575 RMS 0.002724013 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 6 Step number 1 out of a maximum of 40 + Point Number: 6 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27742 + NET REACTION COORDINATE UP TO THIS POINT = 1.74617 + # OF POINTS ALONG THE PATH = 6 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.111464 -1.802571 -1.018692 + 2 6 0 -0.394255 -0.954903 -1.876528 + 3 6 0 0.988754 -1.061997 -1.947178 + 4 6 0 1.692267 -2.013406 -1.191901 + 5 6 0 0.958730 -2.830147 -0.326504 + 6 6 0 -0.430525 -2.736464 -0.228955 + 7 1 0 -0.918142 -0.222200 -2.492340 + 8 1 0 1.535887 -0.417212 -2.640410 + 9 6 0 3.179327 -2.157544 -1.336100 + 10 1 0 3.529091 -3.134083 -0.971588 + 11 1 0 3.489027 -2.060732 -2.388145 + 12 1 0 3.715228 -1.379756 -0.766694 + 13 1 0 1.480457 -3.589625 0.261981 + 14 1 0 -0.986381 -3.403735 0.432578 + 15 53 0 -3.190832 -1.974100 -1.242983 + 16 35 0 -3.214787 -0.966284 2.623920 + 17 28 0 -1.733120 -0.317014 0.945153 + 18 7 0 -1.598883 1.411382 -0.115148 + 19 6 0 -2.626186 2.117373 -0.614972 + 20 6 0 -2.391659 3.310184 -1.305662 + 21 6 0 -1.090853 3.771522 -1.460680 + 22 6 0 -0.046132 3.052965 -0.890470 + 23 6 0 -0.336481 1.873798 -0.208436 + 24 6 0 0.685674 1.103411 0.537481 + 25 6 0 2.038782 1.437893 0.544619 + 26 6 0 2.895852 0.725760 1.373950 + 27 6 0 2.378184 -0.277993 2.183761 + 28 6 0 1.016697 -0.583227 2.122142 + 29 7 0 0.213657 0.091460 1.285253 + 30 6 0 -4.012690 1.608658 -0.394672 + 31 1 0 -3.238849 3.870345 -1.704339 + 32 1 0 -0.891900 4.700655 -1.997842 + 33 1 0 0.976661 3.420833 -0.952137 + 34 1 0 2.414834 2.247317 -0.078689 + 35 1 0 3.959677 0.968261 1.404516 + 36 1 0 3.016043 -0.830728 2.874511 + 37 6 0 0.412963 -1.638188 2.988216 + 38 1 0 -4.087537 1.098529 0.578846 + 39 1 0 -4.282276 0.870265 -1.165602 + 40 1 0 -4.739244 2.431045 -0.441108 + 41 1 0 0.291698 -2.577612 2.428082 + 42 1 0 -0.596849 -1.342372 3.312897 + 43 1 0 1.049554 -1.839762 3.859867 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.403144 0.000000 + 3 C 2.412769 1.388948 0.000000 + 4 C 2.816977 2.437769 1.403763 0.000000 + 5 C 2.412621 2.783825 2.398716 1.397875 0.000000 + 6 C 1.399828 2.426885 2.787558 2.440558 1.395823 + 7 H 2.169466 1.091116 2.153767 3.422542 3.874903 + 8 H 3.399655 2.144313 1.093468 2.161126 3.392569 + 9 C 4.317134 3.809055 2.524331 1.500972 2.530361 + 10 H 4.828032 4.578252 3.420325 2.162956 2.667445 + 11 H 4.806929 4.069949 2.728238 2.159070 3.353321 + 12 H 4.851724 4.277860 2.988004 2.162101 3.145739 + 13 H 3.398785 3.876793 3.392795 2.154786 1.093307 + 14 H 2.164615 3.417508 3.879192 3.427405 2.165333 + 15 I 2.098452 3.043186 4.335523 4.883524 4.334930 + 16 Br 4.288585 5.311267 6.210785 6.303660 5.440334 + 17 Ni 2.539690 3.187687 4.040938 4.379272 3.896024 + 18 N 3.373939 3.186360 4.021169 4.870342 4.957481 + 19 C 4.221769 4.001489 4.995094 6.003767 6.116599 + 20 C 5.278401 4.744099 5.563695 6.710588 7.063110 + 21 C 5.591627 4.795548 5.284350 6.425215 7.004940 + 22 C 4.972686 4.142042 4.372703 5.364793 5.994898 + 23 C 3.843540 3.284420 3.660378 4.493704 4.880431 + 24 C 3.754479 3.351171 3.309741 3.703855 4.036572 + 25 C 4.782112 4.184148 3.682534 3.879051 4.487931 + 26 C 5.308086 4.920879 4.226463 3.941477 4.391863 + 27 C 4.975709 4.962920 4.428299 3.857101 3.850943 + 28 C 3.985060 4.256558 4.097482 3.672150 3.323834 + 29 N 3.263658 3.385454 3.518501 3.571140 3.418872 + 30 C 4.521394 4.675555 5.878531 6.804518 6.665033 + 31 H 6.097365 5.603961 6.500738 7.693960 8.025876 + 32 H 6.580190 5.678707 6.061979 7.239204 7.932917 + 33 H 5.625713 4.677711 4.591951 5.486394 6.282235 + 34 H 5.451603 4.623573 4.059128 4.462634 5.287938 + 35 H 6.266252 5.781050 4.917538 4.557726 5.141013 + 36 H 5.756546 5.849609 5.235653 4.436983 4.298454 + 37 C 4.290246 4.978375 5.002164 4.387572 3.564548 + 38 H 4.452585 4.887307 6.067734 6.798957 6.459022 + 39 H 4.149661 4.353546 5.668180 6.634110 6.470339 + 40 H 5.605167 5.692451 6.876013 7.853736 7.756300 + 41 H 3.801289 4.651169 4.682507 3.922269 2.845426 + 42 H 4.386260 5.207813 5.501013 5.097406 4.228303 + 43 H 5.335889 5.981119 5.859213 5.095448 4.302884 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.417923 0.000000 + 8 H 3.880827 2.466214 0.000000 + 9 C 3.819941 4.676719 2.725963 0.000000 + 10 H 4.048229 5.528980 3.760215 1.099469 0.000000 + 11 H 4.525660 4.776420 2.565063 1.100947 1.777730 + 12 H 4.395120 5.077982 3.030978 1.102890 1.776033 + 13 H 2.149594 4.967807 4.300134 2.736947 2.434360 + 14 H 1.091721 4.322264 4.972365 4.694075 4.736442 + 15 I 3.037885 3.129723 5.169001 6.373480 6.824703 + 16 Br 4.361714 5.657239 7.112211 7.614825 7.943986 + 17 Ni 2.988147 3.534054 4.853113 5.720473 6.269022 + 18 N 4.310758 2.963619 4.421253 6.087631 6.905857 + 19 C 5.341317 3.451887 5.277250 7.245614 8.098913 + 20 C 6.447270 4.007143 5.576795 7.805951 8.757595 + 21 C 6.656355 4.128434 5.083013 7.307790 8.322889 + 22 C 5.839764 3.748746 4.196093 6.144231 7.146213 + 23 C 4.611266 3.154006 3.830011 5.466649 6.372120 + 24 C 4.071605 3.675498 3.624107 4.512477 5.321529 + 25 C 4.911328 4.552189 3.720043 4.214869 5.042110 + 26 C 5.061727 5.513019 4.389872 3.967137 4.560804 + 27 C 4.444561 5.721433 4.899129 4.069885 4.408861 + 28 C 3.501219 5.016710 4.793643 4.372057 4.731823 + 29 N 3.271842 3.955952 4.173472 4.552441 5.146802 + 30 C 5.633778 4.162750 6.319351 8.172863 8.927760 + 31 H 7.328940 4.770278 6.485173 8.812720 9.767494 + 32 H 7.658496 4.947699 5.700842 8.002980 9.054363 + 33 H 6.357316 4.385680 4.230081 6.009780 7.034358 + 34 H 5.740794 4.799266 3.799299 4.644172 5.567612 + 35 H 5.972193 6.355769 4.914847 4.229726 4.760305 + 36 H 5.014196 6.682155 5.725051 4.417732 4.512332 + 37 C 3.502553 5.814925 5.867979 5.159672 5.256235 + 38 H 5.360359 4.606688 6.654620 8.190015 8.850529 + 39 H 5.359272 3.777713 6.138703 8.054330 8.780086 + 40 H 6.731509 5.084101 7.233724 9.195648 9.980853 + 41 H 2.758022 5.587684 5.648446 4.762765 4.727380 + 42 H 3.809970 5.921046 6.391115 6.044601 6.212119 + 43 H 4.439952 6.843892 6.671863 5.624499 5.582680 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773132 0.000000 + 13 H 3.659923 3.306946 0.000000 + 14 H 5.457968 5.257363 2.479708 0.000000 + 15 I 6.777862 6.947931 5.166796 3.116242 0.000000 + 16 Br 8.441548 7.726081 5.874180 3.963450 3.996149 + 17 Ni 6.436011 5.808987 4.637217 3.216862 3.107862 + 18 N 6.565738 6.037776 5.885119 4.884722 3.907404 + 19 C 7.615545 7.243373 7.085435 5.853969 4.177724 + 20 C 8.037473 7.718814 8.065863 7.076227 5.344742 + 21 C 7.473331 7.079244 7.985342 7.421567 6.121232 + 22 C 6.394550 5.814823 6.912497 6.657589 5.940100 + 23 C 5.904758 5.226243 5.776811 5.355896 4.901421 + 24 C 5.141000 4.128582 4.767827 4.808445 5.260079 + 25 C 4.790062 3.531170 5.066315 5.710125 6.495081 + 26 C 4.719085 3.112384 4.675721 5.745489 7.154391 + 27 C 5.031347 3.421513 3.932691 4.914997 6.755242 + 28 C 5.351460 4.032605 3.565627 3.849962 5.564341 + 29 N 5.371577 4.316939 4.025203 3.792563 4.716891 + 30 C 8.585693 8.293958 7.591312 5.913288 3.772432 + 31 H 8.994975 8.763671 9.043750 7.908999 5.862823 + 32 H 8.066053 7.727403 8.914237 8.461502 7.099807 + 33 H 6.198520 5.529900 7.132630 7.235032 6.823334 + 34 H 5.004674 3.914082 5.921065 6.615440 7.113328 + 35 H 4.876535 3.207350 5.312838 6.672519 8.172914 + 36 H 5.425143 3.748155 4.098152 5.348158 7.535672 + 37 C 6.208541 5.007104 3.518524 3.406847 5.568054 + 38 H 8.728590 8.296717 7.285722 5.468906 3.682960 + 39 H 8.395148 8.317559 7.425477 5.628871 3.047566 + 40 H 9.574521 9.279349 8.684900 6.992279 4.737709 + 41 H 5.803974 4.833426 2.670077 2.509581 5.095974 + 42 H 7.050696 5.936200 4.321277 3.563311 5.280518 + 43 H 6.710999 5.359336 4.023988 4.282213 6.636113 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.331340 0.000000 + 18 N 3.970760 2.032144 0.000000 + 19 C 4.510633 3.026185 1.342981 0.000000 + 20 C 5.865776 4.319306 2.377239 1.398161 0.000000 + 21 C 6.606199 4.787136 2.763840 2.410120 1.388870 + 22 C 6.208516 4.191920 2.388923 2.758244 2.395839 + 23 C 4.936897 2.842714 1.347660 2.338236 2.736944 + 24 C 4.883693 2.834496 2.395823 3.650299 4.211532 + 25 C 6.140321 4.179398 3.697107 4.854716 5.153428 + 26 C 6.462611 4.764307 4.784363 6.032023 6.466633 + 27 C 5.652328 4.294006 4.894490 6.214049 6.913934 + 28 C 4.278314 3.002942 3.978088 5.296756 6.206881 + 29 N 3.829501 2.018033 2.643599 3.972390 4.884741 + 30 C 4.047082 3.271053 2.437933 1.493224 2.520483 + 31 H 6.490561 5.178900 3.355818 2.152902 1.091080 + 32 H 7.672724 5.877574 3.855345 3.404912 2.159121 + 33 H 7.042955 4.991404 3.372220 3.846192 3.388629 + 34 H 7.023102 4.982928 4.100005 5.071131 5.073217 + 35 H 7.530096 5.854134 5.779561 6.983723 7.291717 + 36 H 6.237340 5.151783 5.938237 7.259651 7.991510 + 37 C 3.707389 3.244268 4.793565 6.026909 7.126687 + 38 H 3.034382 2.771502 2.602480 2.144479 3.364341 + 39 H 4.344298 3.516123 2.932041 2.145019 3.089863 + 40 H 4.822884 4.302364 3.317806 2.143277 2.651697 + 41 H 3.863957 3.377760 5.094544 6.310079 7.470433 + 42 H 2.733080 2.819341 4.509848 5.613929 6.796963 + 43 H 4.524945 4.307852 5.777966 7.013855 8.065146 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390290 0.000000 + 23 C 2.395527 1.392806 0.000000 + 24 C 3.777236 2.524944 1.481448 0.000000 + 25 C 4.388811 3.002466 2.529621 1.393854 0.000000 + 26 C 5.762431 4.381638 3.777554 2.393154 1.389062 + 27 C 6.458695 5.140378 4.209776 2.735526 2.397133 + 28 C 6.020151 4.840178 3.646869 2.337835 2.760102 + 29 N 4.773338 3.683988 2.389663 1.343878 2.385897 + 30 C 3.788336 4.250344 3.690460 4.816514 6.126316 + 31 H 2.164029 3.394693 3.827227 5.299393 6.231214 + 32 H 1.091519 2.157888 3.391399 4.675122 5.069381 + 33 H 2.157826 1.088685 2.161192 2.770212 2.701930 + 34 H 4.064843 2.713745 2.779584 2.162911 1.088621 + 35 H 6.447905 5.065516 4.677455 3.389559 2.156343 + 36 H 7.539309 6.215711 5.297022 3.825339 3.395597 + 37 C 7.163735 6.104251 4.807733 3.687389 4.251673 + 38 H 4.503851 4.723522 3.910406 4.773392 6.135806 + 39 H 4.323141 4.773342 4.182409 5.256936 6.572886 + 40 H 4.018354 4.755420 4.443983 5.670096 6.920957 + 41 H 7.572676 6.544486 5.211610 4.156864 4.766971 + 42 H 7.013059 6.106601 4.776121 3.915311 4.726499 + 43 H 8.023470 6.906881 5.680027 4.453417 4.765759 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.389710 0.000000 + 28 C 2.409245 1.396643 0.000000 + 29 N 2.757603 2.372549 1.341812 0.000000 + 30 C 7.185784 7.145001 6.036013 4.794377 0.000000 + 31 H 7.549757 7.992314 7.251616 5.927683 2.725671 + 32 H 6.443279 7.277788 6.966809 5.765904 4.676530 + 33 H 4.044427 5.047715 5.048295 4.083235 5.337450 + 34 H 2.157933 3.390754 3.848432 3.369457 6.466901 + 35 H 1.091542 2.159049 3.403415 3.849113 8.197916 + 36 H 2.165360 1.090649 2.150512 3.351050 8.126577 + 37 C 3.789306 2.521780 1.492488 2.435465 6.447662 + 38 H 7.038385 6.802655 5.591356 4.473641 1.101622 + 39 H 7.615493 7.543107 6.403204 5.179444 1.101015 + 40 H 8.031010 8.055223 6.984765 5.743275 1.098343 + 41 H 4.336482 3.114701 2.144013 2.904495 6.634798 + 42 H 4.498405 3.355395 2.144232 2.612305 5.841457 + 43 H 4.021256 2.648341 2.144679 3.325203 7.457816 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506737 0.000000 + 33 H 4.305624 2.494587 0.000000 + 34 H 6.102548 4.542742 2.051437 0.000000 + 35 H 8.360972 7.003185 4.524080 2.494478 0.000000 + 36 H 9.065849 8.343143 6.072732 4.307807 2.507527 + 37 C 8.105537 8.169723 6.437222 5.339527 4.677699 + 38 H 3.690009 5.461386 5.777811 6.635729 8.090510 + 39 H 3.221716 5.182583 5.848708 6.923073 8.633939 + 40 H 2.432801 4.730393 5.823436 7.165609 9.012064 + 41 H 8.433137 8.600167 6.919276 5.837083 5.203362 + 42 H 7.702288 8.050416 6.584419 5.784372 5.453703 + 43 H 9.052961 8.992167 7.129835 5.837844 4.731021 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.727809 0.000000 + 38 H 7.710574 5.792165 0.000000 + 39 H 8.513598 6.752171 1.770064 0.000000 + 40 H 9.043062 7.407035 1.800175 1.780377 0.000000 + 41 H 3.266949 1.100442 6.009274 6.761927 7.656975 + 42 H 3.675180 1.101202 5.061416 6.207664 6.744677 + 43 H 2.419949 1.098023 6.766709 7.812042 8.381430 + 41 42 43 + 41 H 0.000000 + 42 H 1.760179 0.000000 + 43 H 1.780106 1.804776 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1804431 0.1377772 0.1320692 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3663.8799841246 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3663.8073346732 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24496 LenP2D= 63842. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.19D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.012225 -0.006262 0.006806 + Rot= 0.999999 -0.001199 0.000736 -0.000692 Ang= -0.18 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7791 S= 0.5145 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 4 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.24292863 A.U. after 27 cycles + NFock= 27 Conv=0.93D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7800 S= 0.5149 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7800, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10370182D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10263122D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.87966934D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24496 LenP2D= 63842. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000400670 -0.001312314 -0.002561316 + 2 6 0.000169980 -0.001952576 -0.000453827 + 3 6 -0.000279220 -0.000291067 0.000218997 + 4 6 -0.000048573 -0.000020648 -0.000237158 + 5 6 -0.000594472 -0.000027165 -0.000335151 + 6 6 0.000033769 -0.000854254 -0.002021644 + 7 1 -0.000521829 -0.001011075 -0.000559283 + 8 1 0.000010066 0.000821328 0.000468135 + 9 6 -0.000065877 0.000358274 0.000381500 + 10 1 -0.000365171 0.000277895 0.000435999 + 11 1 -0.000240092 0.000215986 0.000381150 + 12 1 -0.000405268 0.000360378 0.000425223 + 13 1 0.000072753 0.000305941 0.000877552 + 14 1 -0.000281410 -0.000483169 -0.000914608 + 15 53 0.000604110 -0.000127599 -0.000008770 + 16 35 -0.001429572 -0.002079367 0.000079005 + 17 28 0.001687173 0.008844047 0.003134243 + 18 7 0.000009652 -0.004986443 0.003992334 + 19 6 0.000458461 -0.000132278 0.000285071 + 20 6 -0.000017935 0.000352112 -0.000389482 + 21 6 0.000297231 0.000285291 -0.000255802 + 22 6 0.000364698 0.000551776 -0.000561288 + 23 6 -0.000299793 -0.000938848 0.000561678 + 24 6 -0.000679730 -0.000312195 0.000083775 + 25 6 0.000771201 0.000326236 -0.000260468 + 26 6 0.000684509 0.000151362 -0.000077354 + 27 6 0.000902712 -0.000018555 0.000029104 + 28 6 0.000241669 0.000175941 -0.000124204 + 29 7 -0.006144086 -0.000590991 -0.000995161 + 30 6 0.000366363 0.000088854 -0.000114464 + 31 1 0.000037922 0.000266667 -0.000312040 + 32 1 0.000097586 0.000364157 -0.000259137 + 33 1 0.000417576 0.000456130 -0.000471006 + 34 1 0.000734433 0.000350948 -0.000190413 + 35 1 0.000566270 0.000136863 -0.000038272 + 36 1 0.000745931 -0.000071098 0.000031529 + 37 6 0.000385047 0.000220082 -0.000261524 + 38 1 0.000318318 0.000099152 -0.000002630 + 39 1 0.000296758 -0.000017039 0.000102246 + 40 1 0.000002401 -0.000038318 0.000102212 + 41 1 0.000168282 0.000130267 -0.000150177 + 42 1 0.000393125 0.000260641 -0.000030829 + 43 1 0.000134362 -0.000135333 -0.000003743 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008844047 RMS 0.001277932 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Reaction path inflection point has been passed. + Previous lowest Hessian eigenvalue= -0.0552758300 + Current lowest Hessian eigenvalue = 0.0000895834 + Pt 7 Step number 1 out of a maximum of 40 + Point Number: 7 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.28982 + NET REACTION COORDINATE UP TO THIS POINT = 2.03599 + # OF POINTS ALONG THE PATH = 7 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.113456 -1.832262 -1.054834 + 2 6 0 -0.398375 -0.972999 -1.893386 + 3 6 0 0.988169 -1.063847 -1.948632 + 4 6 0 1.690257 -2.012537 -1.192271 + 5 6 0 0.954412 -2.832563 -0.331129 + 6 6 0 -0.436063 -2.750767 -0.251190 + 7 1 0 -0.925425 -0.243169 -2.510263 + 8 1 0 1.536061 -0.405535 -2.629944 + 9 6 0 3.177912 -2.151676 -1.327983 + 10 1 0 3.525430 -3.128056 -0.961533 + 11 1 0 3.488186 -2.056141 -2.379715 + 12 1 0 3.709018 -1.371990 -0.757324 + 13 1 0 1.477585 -3.580675 0.273247 + 14 1 0 -0.992973 -3.415093 0.412388 + 15 53 0 -3.180012 -1.967324 -1.235368 + 16 35 0 -3.244243 -1.012035 2.622198 + 17 28 0 -1.725572 -0.223051 1.015162 + 18 7 0 -1.596085 1.409968 -0.096864 + 19 6 0 -2.621612 2.115865 -0.608445 + 20 6 0 -2.387887 3.305568 -1.305786 + 21 6 0 -1.087884 3.770432 -1.463470 + 22 6 0 -0.043479 3.051421 -0.894347 + 23 6 0 -0.333295 1.874405 -0.205396 + 24 6 0 0.685640 1.104840 0.537368 + 25 6 0 2.040829 1.437443 0.542628 + 26 6 0 2.899381 0.726312 1.370745 + 27 6 0 2.378114 -0.277666 2.178912 + 28 6 0 1.014878 -0.580852 2.118435 + 29 7 0 0.202481 0.094518 1.285062 + 30 6 0 -4.008300 1.608603 -0.391869 + 31 1 0 -3.235419 3.864930 -1.706206 + 32 1 0 -0.890761 4.700411 -2.000930 + 33 1 0 0.979480 3.420080 -0.959872 + 34 1 0 2.418440 2.247457 -0.080223 + 35 1 0 3.963771 0.969079 1.402424 + 36 1 0 3.017452 -0.830637 2.869354 + 37 6 0 0.415682 -1.636311 2.985605 + 38 1 0 -4.084619 1.098388 0.581236 + 39 1 0 -4.275856 0.869564 -1.162917 + 40 1 0 -4.735635 2.430176 -0.439379 + 41 1 0 0.292632 -2.575071 2.424781 + 42 1 0 -0.592548 -1.339701 3.313637 + 43 1 0 1.053687 -1.839500 3.856094 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.397442 0.000000 + 3 C 2.409598 1.390615 0.000000 + 4 C 2.812862 2.436100 1.401792 0.000000 + 5 C 2.408409 2.780047 2.397042 1.398383 0.000000 + 6 C 1.395836 2.420473 2.784860 2.439641 1.395171 + 7 H 2.163064 1.091316 2.156568 3.421923 3.871353 + 8 H 3.396537 2.146293 1.094416 2.161743 3.393130 + 9 C 4.311899 3.807727 2.522608 1.500298 2.530074 + 10 H 4.817370 4.572621 3.416579 2.159973 2.663617 + 11 H 4.793803 4.063873 2.724071 2.155105 3.349559 + 12 H 4.853517 4.280246 2.986166 2.162147 3.146867 + 13 H 3.396210 3.874726 3.392742 2.156857 1.094830 + 14 H 2.161622 3.410860 3.876557 3.426633 2.164363 + 15 I 2.078819 3.026414 4.324205 4.870669 4.319694 + 16 Br 4.328232 5.337696 6.229646 6.316682 5.446575 + 17 Ni 2.692420 3.283828 4.105533 4.443299 3.975471 + 18 N 3.415068 3.215670 4.028297 4.869651 4.955703 + 19 C 4.249882 4.016832 4.993715 5.998063 6.111611 + 20 C 5.299475 4.754951 5.559028 6.702714 7.056739 + 21 C 5.617634 4.812524 5.283525 6.421397 7.003764 + 22 C 5.002096 4.161729 4.371642 5.360809 5.994521 + 23 C 3.881955 3.310778 3.663122 4.491882 4.881552 + 24 C 3.794525 3.376547 3.312843 3.703909 4.040999 + 25 C 4.815845 4.206437 3.683873 3.877517 4.491849 + 26 C 5.341591 4.941397 4.227962 3.941107 4.398281 + 27 C 5.006490 4.977548 4.425680 3.853284 3.854184 + 28 C 4.020630 4.271507 4.095733 3.669691 3.327796 + 29 N 3.304434 3.406340 3.523619 3.576358 3.427139 + 30 C 4.545239 4.685167 5.876241 6.799033 6.660042 + 31 H 6.114327 5.611542 6.495407 7.685767 8.018849 + 32 H 6.604582 5.695751 6.062985 7.237351 7.933385 + 33 H 5.654776 4.697773 4.591658 5.483843 6.284226 + 34 H 5.483454 4.646864 4.062187 4.462561 5.292725 + 35 H 6.297925 5.801926 4.921033 4.559752 5.149168 + 36 H 5.785059 5.862749 5.233103 4.433411 4.301969 + 37 C 4.324559 4.990714 5.000215 4.384146 3.566788 + 38 H 4.482548 4.899265 6.067015 6.795025 6.455744 + 39 H 4.160807 4.354708 5.662631 6.625848 6.461681 + 40 H 5.627374 5.701540 6.873716 7.848352 7.751437 + 41 H 3.825777 4.657327 4.679136 3.918273 2.845927 + 42 H 4.426906 5.223530 5.501476 5.095793 4.231553 + 43 H 5.367846 5.992981 5.856686 5.091282 4.304517 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.410415 0.000000 + 8 H 3.879156 2.469738 0.000000 + 9 C 3.818272 4.677346 2.727597 0.000000 + 10 H 4.042321 5.525509 3.762087 1.099259 0.000000 + 11 H 4.518058 4.773246 2.568639 1.100699 1.778097 + 12 H 4.397601 5.081840 3.026959 1.102559 1.777407 + 13 H 2.150774 4.966018 4.302726 2.738080 2.433766 + 14 H 1.091702 4.313647 4.970838 4.692695 4.731386 + 15 I 3.018551 3.111467 5.159978 6.361270 6.810671 + 16 Br 4.377834 5.684209 7.127703 7.625404 7.946644 + 17 Ni 3.107383 3.615143 4.894727 5.766635 6.318180 + 18 N 4.322174 3.001190 4.418471 6.082106 6.897190 + 19 C 5.346809 3.472607 5.265944 7.236306 8.087614 + 20 C 6.449882 4.022821 5.560849 7.794878 8.745132 + 21 C 6.664873 4.151043 5.067983 7.299776 8.314069 + 22 C 5.850911 3.774035 4.178252 6.134951 7.136355 + 23 C 4.626540 3.185459 3.817205 5.458764 6.362870 + 24 C 4.092157 3.701448 3.610584 4.505091 5.313052 + 25 C 4.930136 4.576381 3.703589 4.204036 5.030936 + 26 C 5.083890 5.534551 4.375526 3.955190 4.548364 + 27 C 4.465559 5.736107 4.883697 4.055847 4.393569 + 28 C 3.525462 5.030273 4.780112 4.361651 4.719885 + 29 N 3.295976 3.973751 4.166024 4.552645 5.145305 + 30 C 5.637799 4.173820 6.309174 8.164414 8.917261 + 31 H 7.329455 4.781114 6.469713 8.801898 9.755279 + 32 H 7.667359 4.969869 5.688217 7.997378 9.048092 + 33 H 6.370663 4.410416 4.211205 6.001089 7.025663 + 34 H 5.758443 4.825946 3.783918 4.635308 5.558622 + 35 H 5.994183 6.378315 4.903400 4.220404 4.750468 + 36 H 5.035023 6.695646 5.711174 4.403240 4.495761 + 37 C 3.527652 5.826146 5.857000 5.148063 5.241730 + 38 H 5.368509 4.619269 6.645714 8.182444 8.840578 + 39 H 5.355563 3.778743 6.128330 8.044488 8.768214 + 40 H 6.735274 5.094412 7.223158 9.187340 9.970546 + 41 H 2.778972 5.592503 5.639437 4.752614 4.714223 + 42 H 3.837132 5.935571 6.381990 6.034923 6.199438 + 43 H 4.463131 6.855338 6.660152 5.611099 5.565915 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.774538 0.000000 + 13 H 3.661274 3.304491 0.000000 + 14 H 5.451914 5.258442 2.480007 0.000000 + 15 I 6.766261 6.931212 5.154807 3.097463 0.000000 + 16 Br 8.451917 7.739418 5.866102 3.965624 3.974610 + 17 Ni 6.486038 5.830655 4.699393 3.330041 3.197307 + 18 N 6.563165 6.026576 5.872900 4.889202 3.900144 + 19 C 7.607409 7.229397 7.073286 5.855430 4.168606 + 20 C 8.026797 7.704064 8.053295 7.075676 5.332524 + 21 C 7.465177 7.067773 7.977255 7.426952 6.111536 + 22 C 6.384839 5.802291 6.903740 6.665201 5.928064 + 23 C 5.897506 5.213828 5.767694 5.366155 4.891168 + 24 C 5.133755 4.117248 4.759306 4.823189 5.246338 + 25 C 4.779127 3.516481 5.056809 5.724336 6.481581 + 26 C 4.706877 3.096298 4.666492 5.763688 7.141885 + 27 C 5.017600 3.404457 3.918211 4.932371 6.738325 + 28 C 5.341075 4.019238 3.552148 3.869752 5.546838 + 29 N 5.371386 4.314834 4.019541 3.808942 4.695213 + 30 C 8.577831 8.280972 7.580629 5.914098 3.766273 + 31 H 8.984406 8.749338 9.031483 7.906689 5.851491 + 32 H 8.060375 7.718716 8.908273 8.467346 7.091223 + 33 H 6.188582 5.518635 7.125957 7.245223 6.811857 + 34 H 4.995296 3.901853 5.914159 6.629093 7.102212 + 35 H 4.866489 3.195311 5.306262 6.691071 8.161743 + 36 H 5.410746 3.731503 4.083341 5.366526 7.519931 + 37 C 6.197031 4.992539 3.502153 3.430717 5.554747 + 38 H 8.721563 8.284642 7.275068 5.473417 3.676541 + 39 H 8.385743 8.303450 7.414127 5.622916 3.042048 + 40 H 9.566775 9.266592 8.674231 6.992868 4.731974 + 41 H 5.793448 4.821296 2.654139 2.531431 5.081861 + 42 H 7.041302 5.922604 4.307132 3.589546 5.270895 + 43 H 6.697688 5.343498 4.006017 4.304697 6.622955 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.347642 0.000000 + 18 N 3.996977 1.979929 0.000000 + 19 C 4.539657 2.984881 1.345998 0.000000 + 20 C 5.899500 4.275115 2.383640 1.398680 0.000000 + 21 C 6.649403 4.743223 2.774467 2.412671 1.389593 + 22 C 6.254811 4.147027 2.396024 2.757495 2.393767 + 23 C 4.980005 2.797771 1.349859 2.336054 2.735038 + 24 C 4.926628 2.793837 2.387808 3.643210 4.205590 + 25 C 6.185188 4.143224 3.692811 4.850112 5.149762 + 26 C 6.506312 4.734756 4.778124 6.027388 6.463093 + 27 C 5.687416 4.265857 4.880730 6.204484 6.906334 + 28 C 4.310431 2.975786 3.960814 5.285094 6.197448 + 29 N 3.859054 1.972583 2.622016 3.955592 4.871687 + 30 C 4.066464 3.247390 2.438291 1.492355 2.518069 + 31 H 6.520732 5.137807 3.362176 2.154313 1.091573 + 32 H 7.716491 5.833883 3.866518 3.408040 2.161064 + 33 H 7.093287 4.948785 3.379182 3.846082 3.387024 + 34 H 7.070598 4.947334 4.100985 5.069365 5.071724 + 35 H 7.574175 5.825785 5.775314 6.980400 7.289522 + 36 H 6.269196 5.128691 5.924820 7.250931 7.984840 + 37 C 3.730528 3.234953 4.777933 6.018403 7.120267 + 38 H 3.053792 2.738539 2.598019 2.142659 3.363242 + 39 H 4.351062 3.527291 2.934225 2.144115 3.085280 + 40 H 4.842140 4.267995 3.318872 2.143937 2.651206 + 41 H 3.871891 3.404728 5.080009 6.300647 7.462186 + 42 H 2.759881 2.795289 4.494362 5.607207 6.792705 + 43 H 4.547461 4.290464 5.762483 7.006057 8.059848 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389841 0.000000 + 23 C 2.397305 1.394279 0.000000 + 24 C 3.775463 2.524005 1.477213 0.000000 + 25 C 4.388179 3.002360 2.527240 1.395417 0.000000 + 26 C 5.761746 4.381461 3.775252 2.395505 1.388738 + 27 C 6.455013 5.137301 4.203341 2.733214 2.394324 + 28 C 6.015424 4.836361 3.639513 2.334465 2.758488 + 29 N 4.767789 3.681521 2.382545 1.346566 2.394615 + 30 C 3.788227 4.249001 3.689320 4.811480 6.123279 + 31 H 2.163274 3.392549 3.825825 5.293999 6.228061 + 32 H 1.092054 2.159069 3.394262 4.675054 5.070588 + 33 H 2.156468 1.089334 2.163729 2.772798 2.704592 + 34 H 4.065358 2.714812 2.779727 2.165546 1.089338 + 35 H 6.448267 5.066494 4.676481 3.393065 2.157850 + 36 H 7.536378 6.213302 5.291394 3.823817 3.392880 + 37 C 7.161554 6.102434 4.802977 3.685194 4.249377 + 38 H 4.505670 4.724669 3.910681 4.770466 6.134946 + 39 H 4.320709 4.769239 4.179753 5.250026 6.567487 + 40 H 4.018847 4.754920 4.443447 5.665755 6.918838 + 41 H 7.568998 6.541177 5.206482 4.154339 4.764343 + 42 H 7.012815 6.106600 4.772975 3.913721 4.725007 + 43 H 8.022183 6.905909 5.675607 4.451801 4.763597 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.390261 0.000000 + 28 C 2.412275 1.397853 0.000000 + 29 N 2.771240 2.381359 1.345595 0.000000 + 30 C 7.183404 7.138152 6.027243 4.778622 0.000000 + 31 H 7.546808 7.985424 7.242781 5.914629 2.723203 + 32 H 6.444131 7.275842 6.963646 5.762566 4.676259 + 33 H 4.046502 5.047917 5.048236 4.086908 5.336856 + 34 H 2.156500 3.388446 3.847521 3.377814 6.465930 + 35 H 1.092184 2.161391 3.407481 3.863409 8.196487 + 36 H 2.164223 1.091439 2.153271 3.360053 8.120755 + 37 C 3.789264 2.519486 1.491648 2.435790 6.442703 + 38 H 7.038325 6.798016 5.584595 4.458963 1.101398 + 39 H 7.610781 7.533875 6.392405 5.162247 1.101037 + 40 H 8.029518 8.049427 6.976898 5.728349 1.098296 + 41 H 4.336504 3.112516 2.142988 2.904100 6.628323 + 42 H 4.498534 3.352664 2.142003 2.608481 5.838719 + 43 H 4.020813 2.646955 2.145963 3.327940 7.453745 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506454 0.000000 + 33 H 4.303520 2.494163 0.000000 + 34 H 6.101324 4.544987 2.054126 0.000000 + 35 H 8.359298 7.005150 4.527012 2.494101 0.000000 + 36 H 9.059939 8.341839 6.073294 4.305053 2.507265 + 37 C 8.099832 8.168621 6.438303 5.337977 4.677975 + 38 H 3.688805 5.462864 5.780171 6.636842 8.091208 + 39 H 3.217124 5.180398 5.845076 6.919857 8.630314 + 40 H 2.431875 4.730271 5.823518 7.165415 9.011476 + 41 H 8.425307 8.597672 6.918777 5.835314 5.204178 + 42 H 7.698816 8.050870 6.587084 5.783774 5.453736 + 43 H 9.048542 8.991998 7.131775 5.836125 4.730454 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.726139 0.000000 + 38 H 7.706882 5.788979 0.000000 + 39 H 8.505424 6.745382 1.769464 0.000000 + 40 H 9.038306 7.402898 1.799760 1.780567 0.000000 + 41 H 3.265783 1.100425 6.004439 6.753382 7.651103 + 42 H 3.672688 1.100959 5.060124 6.203801 6.742572 + 43 H 2.418229 1.098219 6.764471 7.805993 8.378393 + 41 42 43 + 41 H 0.000000 + 42 H 1.760609 0.000000 + 43 H 1.780147 1.803925 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1799279 0.1374524 0.1318841 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3657.4308938314 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3657.3583618719 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24484 LenP2D= 63811. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.19D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.002055 0.009021 0.016162 + Rot= 1.000000 -0.000769 0.000241 -0.000251 Ang= -0.10 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7800 S= 0.5149 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.24549888 A.U. after 30 cycles + NFock= 30 Conv=0.45D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7877 S= 0.5187 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7877, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.11055365D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10985997D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.92663777D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24484 LenP2D= 63811. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001535932 -0.002104062 -0.002074979 + 2 6 0.001685408 0.000057860 -0.002027871 + 3 6 -0.000897082 0.000338380 -0.000681761 + 4 6 -0.000168968 -0.000103296 0.000274985 + 5 6 -0.000065172 -0.000700760 0.000183205 + 6 6 0.001810783 -0.002114051 -0.000726432 + 7 1 -0.000078843 -0.000842112 -0.000622904 + 8 1 -0.000234556 0.000114866 0.000680260 + 9 6 -0.000113390 0.000330384 0.000403842 + 10 1 -0.000021126 0.000298964 0.000448061 + 11 1 0.000161625 0.000228240 0.000394280 + 12 1 -0.000233352 0.000348708 0.000409559 + 13 1 -0.000408843 0.000724326 -0.000081391 + 14 1 -0.000241093 -0.000453261 -0.000844445 + 15 53 -0.003399818 -0.000602552 -0.000912893 + 16 35 0.001423212 -0.000235579 -0.002402425 + 17 28 -0.006912508 0.001481673 0.008504611 + 18 7 0.000199223 0.002182600 0.000228680 + 19 6 0.000134455 0.000243012 -0.000090829 + 20 6 0.000206781 -0.000208443 -0.000091358 + 21 6 0.000009386 -0.000027344 -0.000137118 + 22 6 0.000141684 -0.000180533 -0.000200523 + 23 6 0.000366899 0.000424356 -0.000275376 + 24 6 0.000712900 0.000328736 -0.000252593 + 25 6 0.000001209 -0.000080750 -0.000256592 + 26 6 0.000147433 -0.000061482 -0.000045315 + 27 6 0.000011990 -0.000119380 -0.000306150 + 28 6 0.000360907 -0.000019778 -0.000158701 + 29 7 0.002916474 0.001249777 0.001231836 + 30 6 0.000118745 -0.000084075 0.000241373 + 31 1 0.000088713 -0.000250664 -0.000104586 + 32 1 0.000030590 -0.000074313 -0.000136451 + 33 1 0.000128741 -0.000109978 -0.000315442 + 34 1 0.000095280 0.000020974 -0.000082978 + 35 1 0.000068708 -0.000033639 -0.000074050 + 36 1 -0.000029116 -0.000089889 -0.000214281 + 37 6 -0.000012488 0.000064048 -0.000067124 + 38 1 -0.000068641 -0.000010961 0.000167231 + 39 1 0.000308771 -0.000005744 0.000082387 + 40 1 0.000064997 -0.000012117 0.000134644 + 41 1 -0.000035680 0.000083105 -0.000183257 + 42 1 0.000104593 0.000007279 0.000191322 + 43 1 0.000085234 -0.000002526 -0.000208449 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008504611 RMS 0.001228220 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 8 Step number 1 out of a maximum of 40 + Point Number: 8 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.29323 + NET REACTION COORDINATE UP TO THIS POINT = 2.32922 + # OF POINTS ALONG THE PATH = 8 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.118974 -1.867514 -1.092094 + 2 6 0 -0.404168 -0.990027 -1.911878 + 3 6 0 0.984673 -1.065546 -1.950629 + 4 6 0 1.687028 -2.009837 -1.190751 + 5 6 0 0.951221 -2.836857 -0.336002 + 6 6 0 -0.440248 -2.771676 -0.275329 + 7 1 0 -0.932034 -0.263613 -2.531808 + 8 1 0 1.534726 -0.394834 -2.617708 + 9 6 0 3.176475 -2.140866 -1.314918 + 10 1 0 3.524217 -3.116049 -0.945321 + 11 1 0 3.491862 -2.046802 -2.365252 + 12 1 0 3.700695 -1.358467 -0.742033 + 13 1 0 1.475545 -3.572346 0.281193 + 14 1 0 -0.999430 -3.433589 0.388600 + 15 53 0 -3.190852 -1.968292 -1.239362 + 16 35 0 -3.254869 -1.036916 2.613268 + 17 28 0 -1.765499 -0.158825 1.099766 + 18 7 0 -1.593628 1.419354 -0.077605 + 19 6 0 -2.617817 2.119109 -0.602144 + 20 6 0 -2.384304 3.302748 -1.308299 + 21 6 0 -1.084677 3.768994 -1.467392 + 22 6 0 -0.039683 3.049666 -0.900117 + 23 6 0 -0.328734 1.877294 -0.202482 + 24 6 0 0.690816 1.108320 0.537536 + 25 6 0 2.046922 1.436845 0.538254 + 26 6 0 2.905261 0.725686 1.366667 + 27 6 0 2.383919 -0.280258 2.172935 + 28 6 0 1.020140 -0.578844 2.116813 + 29 7 0 0.205520 0.104600 1.292826 + 30 6 0 -4.003908 1.609277 -0.387626 + 31 1 0 -3.232545 3.859318 -1.710692 + 32 1 0 -0.889046 4.699284 -2.004893 + 33 1 0 0.983529 3.417363 -0.969802 + 34 1 0 2.424413 2.248240 -0.083074 + 35 1 0 3.969249 0.969767 1.400545 + 36 1 0 3.022694 -0.834040 2.862929 + 37 6 0 0.419622 -1.635169 2.982367 + 38 1 0 -4.082917 1.097597 0.584319 + 39 1 0 -4.267058 0.870255 -1.160465 + 40 1 0 -4.733285 2.428869 -0.435518 + 41 1 0 0.293174 -2.572011 2.418789 + 42 1 0 -0.586566 -1.338052 3.315300 + 43 1 0 1.058540 -1.842157 3.851086 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.397490 0.000000 + 3 C 2.409474 1.391432 0.000000 + 4 C 2.811340 2.435803 1.400858 0.000000 + 5 C 2.407697 2.780512 2.397016 1.398560 0.000000 + 6 C 1.394733 2.419477 2.783507 2.437970 1.394315 + 7 H 2.163383 1.091161 2.157459 3.421581 3.871666 + 8 H 3.396823 2.147501 1.094261 2.160471 3.392659 + 9 C 4.309901 3.808122 2.522784 1.500346 2.528722 + 10 H 4.810363 4.570165 3.415332 2.158518 2.658858 + 11 H 4.786740 4.062187 2.724109 2.153658 3.346176 + 12 H 4.859102 4.284178 2.987186 2.163443 3.148032 + 13 H 3.394686 3.874436 3.392054 2.157030 1.093979 + 14 H 2.158549 3.408451 3.875086 3.426146 2.164758 + 15 I 2.079549 3.029008 4.330804 4.878299 4.327497 + 16 Br 4.356793 5.348424 6.229261 6.311853 5.443269 + 17 Ni 2.853395 3.407949 4.206007 4.537913 4.076009 + 18 N 3.472461 3.253381 4.041111 4.874541 4.965718 + 19 C 4.287161 4.035142 4.993833 5.993859 6.113138 + 20 C 5.327234 4.765833 5.553790 6.694260 7.054491 + 21 C 5.649093 4.827933 5.280956 6.415120 7.004440 + 22 C 5.037895 4.180386 4.368964 5.353930 5.995937 + 23 C 3.929310 3.339050 3.666246 4.488848 4.886648 + 24 C 3.845338 3.406124 3.317079 3.701665 4.049111 + 25 C 4.857954 4.230921 3.685766 3.872802 4.497711 + 26 C 5.381882 4.964357 4.231030 3.937964 4.405572 + 27 C 5.044804 4.996288 4.424743 3.845970 3.857925 + 28 C 4.066148 4.292794 4.096611 3.665033 3.334618 + 29 N 3.366209 3.440939 3.535014 3.582439 3.444027 + 30 C 4.572439 4.694449 5.872273 6.791888 6.657633 + 31 H 6.135671 5.617503 6.488203 7.675905 8.014514 + 32 H 6.633921 5.710693 6.061932 7.232654 7.935061 + 33 H 5.689060 4.715750 4.588954 5.477064 6.286336 + 34 H 5.523870 4.672447 4.067160 4.461155 5.300234 + 35 H 6.336673 5.825780 4.927530 4.560854 5.158922 + 36 H 5.819251 5.879328 5.232348 4.427056 4.305280 + 37 C 4.361478 5.004845 4.997820 4.377397 3.569065 + 38 H 4.515219 4.911453 6.065114 6.789645 6.455188 + 39 H 4.172589 4.352838 5.652643 6.614151 6.453903 + 40 H 5.652720 5.710494 6.870337 7.841741 7.749282 + 41 H 3.849256 4.663007 4.673267 3.909942 2.844652 + 42 H 4.470895 5.241925 5.502096 5.091662 4.235943 + 43 H 5.401595 6.006446 5.853928 5.083624 4.304956 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.409389 0.000000 + 8 H 3.877710 2.471741 0.000000 + 9 C 3.815671 4.678113 2.727861 0.000000 + 10 H 4.035400 5.523722 3.762972 1.099322 0.000000 + 11 H 4.511618 4.772667 2.573540 1.100690 1.777791 + 12 H 4.400270 5.085683 3.022940 1.102339 1.778079 + 13 H 2.149663 4.965594 4.301594 2.736762 2.430967 + 14 H 1.091612 4.310693 4.969292 4.691619 4.726897 + 15 I 3.023344 3.111046 5.167852 6.370113 6.818794 + 16 Br 4.390385 5.697839 7.121489 7.616530 7.933621 + 17 Ni 3.236382 3.727462 4.976625 5.846562 6.395987 + 18 N 4.351335 3.048474 4.419276 6.079473 6.893123 + 19 C 5.363617 3.498976 5.256046 7.226980 8.077699 + 20 C 6.461038 4.040420 5.544860 7.781725 8.731742 + 21 C 6.679570 4.173512 5.051927 7.287462 8.301703 + 22 C 5.868461 3.799542 4.158541 6.120241 7.121759 + 23 C 4.650878 3.220748 3.803731 5.446982 6.350631 + 24 C 4.122429 3.733191 3.595445 4.490801 5.298332 + 25 C 4.955762 4.603370 3.684765 4.184513 5.011211 + 26 C 5.110784 5.558925 4.359951 3.934663 4.526292 + 27 C 4.491890 5.755904 4.866674 4.031764 4.366407 + 28 C 3.558594 5.051736 4.765958 4.343555 4.699412 + 29 N 3.339026 4.007174 4.160349 4.546320 5.137668 + 30 C 5.648454 4.188275 6.298110 8.153609 8.905750 + 31 H 7.336707 4.792196 6.453477 8.788310 9.741425 + 32 H 7.681669 4.990975 5.674527 7.987000 9.037643 + 33 H 6.388555 4.433828 4.189542 5.985150 7.010076 + 34 H 5.782975 4.855043 3.768522 4.620312 5.543341 + 35 H 6.020848 6.403686 4.892381 4.204553 4.732339 + 36 H 5.059156 6.713304 5.695993 4.380165 4.467869 + 37 C 3.555785 5.840742 5.843178 5.130557 5.220943 + 38 H 5.383243 4.635861 6.636132 8.172729 8.829671 + 39 H 5.356455 3.780030 6.114304 8.030996 8.754477 + 40 H 6.745480 5.108170 7.212712 9.177152 9.959535 + 41 H 2.799294 5.598058 5.625642 4.737074 4.696046 + 42 H 3.869019 5.955035 6.371038 6.020291 6.181642 + 43 H 4.487502 6.869900 6.645810 5.591285 5.541469 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.775460 0.000000 + 13 H 3.660121 3.301446 0.000000 + 14 H 5.447805 5.260764 2.481187 0.000000 + 15 I 6.777348 6.936327 5.163364 3.098336 0.000000 + 16 Br 8.445348 7.729250 5.851820 3.972430 3.964129 + 17 Ni 6.573480 5.891573 4.777714 3.437543 3.282883 + 18 N 6.565803 6.015613 5.870743 4.911362 3.921346 + 19 C 7.602074 7.213646 7.066014 5.867981 4.176274 + 20 C 8.016493 7.686013 8.043123 7.083472 5.332836 + 21 C 7.454820 7.051013 7.969163 7.438358 6.115915 + 22 C 6.371217 5.783342 6.895103 6.679409 5.935053 + 23 C 5.888383 5.195917 5.760897 5.385601 4.904628 + 24 C 5.121214 4.096548 4.752909 4.848510 5.262153 + 25 C 4.759621 3.491112 5.048222 5.746632 6.495318 + 26 C 4.685937 3.069694 4.657834 5.788160 7.156220 + 27 C 4.994333 3.375422 3.904059 4.957257 6.750652 + 28 C 5.324774 3.995771 3.540897 3.900635 5.561199 + 29 N 5.367505 4.300868 4.019490 3.845558 4.716376 + 30 C 8.571142 8.264019 7.571059 5.921141 3.766367 + 31 H 8.973759 8.731174 9.020163 7.910773 5.846789 + 32 H 8.051824 7.704341 8.901535 8.478480 7.095133 + 33 H 6.172205 5.499402 7.117802 7.260367 6.819341 + 34 H 4.979474 3.882197 5.908660 6.650441 7.116695 + 35 H 4.848589 3.175442 5.301160 6.715754 8.177307 + 36 H 5.387466 3.705463 4.069073 5.390495 7.531498 + 37 C 6.181029 4.971233 3.487688 3.460585 5.565023 + 38 H 8.715760 8.268982 7.266137 5.484327 3.677128 + 39 H 8.376251 8.284164 7.402201 5.621394 3.036741 + 40 H 9.560781 9.250399 8.664746 6.999233 4.728667 + 41 H 5.778797 4.803611 2.639695 2.556328 5.087729 + 42 H 7.028838 5.902793 4.295367 3.623162 5.284359 + 43 H 6.678756 5.320871 3.988933 4.330901 6.632187 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.297815 0.000000 + 18 N 4.004221 1.976459 0.000000 + 19 C 4.550297 2.968488 1.346759 0.000000 + 20 C 5.913480 4.261945 2.384732 1.397921 0.000000 + 21 C 6.667704 4.741474 2.776930 2.412735 1.389866 + 22 C 6.275464 4.156006 2.397746 2.757082 2.393306 + 23 C 4.998333 2.811747 1.351022 2.336259 2.734981 + 24 C 4.947638 2.820503 2.386173 3.642473 4.204638 + 25 C 6.207589 4.170852 3.692315 4.850338 5.150448 + 26 C 6.527478 4.761259 4.775677 6.026792 6.463450 + 27 C 5.706343 4.287669 4.875909 6.202852 6.906002 + 28 C 4.328047 2.995093 3.954750 5.282651 6.195836 + 29 N 3.875683 1.997894 2.616026 3.952263 4.868387 + 30 C 4.070474 3.216985 2.437546 1.492379 2.517657 + 31 H 6.532246 5.118239 3.362506 2.152928 1.091423 + 32 H 7.734889 5.831663 3.868955 3.407881 2.161331 + 33 H 7.116390 4.962800 3.380798 3.845820 3.386742 + 34 H 7.093430 4.974780 4.102650 5.070522 5.073158 + 35 H 7.595087 5.852480 5.773444 6.980056 7.290286 + 36 H 6.285800 5.146984 5.919033 7.248667 7.984221 + 37 C 3.741126 3.240144 4.769352 6.014096 7.117221 + 38 H 3.059156 2.686020 2.595810 2.144225 3.366003 + 39 H 4.347745 3.524975 2.936209 2.142745 3.079552 + 40 H 4.846903 4.226229 3.317329 2.144510 2.653888 + 41 H 3.870781 3.435320 5.071785 6.293370 7.454721 + 42 H 2.775495 2.772914 4.486565 5.605739 6.793125 + 43 H 4.559178 4.287023 5.753787 7.002748 8.058689 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389693 0.000000 + 23 C 2.397911 1.394525 0.000000 + 24 C 3.775089 2.523747 1.475950 0.000000 + 25 C 4.389584 3.004001 2.527138 1.395333 0.000000 + 26 C 5.763091 4.383136 3.774539 2.395336 1.388798 + 27 C 6.455972 5.138666 4.201918 2.732998 2.394617 + 28 C 6.015020 4.836442 3.637472 2.334329 2.758465 + 29 N 4.765626 3.680018 2.379877 1.346636 2.394789 + 30 C 3.788426 4.248817 3.689582 4.811165 6.123686 + 31 H 2.163490 3.392188 3.825603 5.292946 6.228877 + 32 H 1.092071 2.159441 3.395035 4.674926 5.072575 + 33 H 2.156089 1.089504 2.163938 2.772982 2.706934 + 34 H 4.067277 2.716912 2.780589 2.165626 1.089454 + 35 H 6.450031 5.068585 4.676104 3.392949 2.158019 + 36 H 7.537247 6.214647 5.289626 3.823332 3.393105 + 37 C 7.160185 6.101830 4.800073 3.684763 4.249596 + 38 H 4.509470 4.728834 3.914189 4.773974 6.139392 + 39 H 4.315604 4.763226 4.176393 5.245989 6.563004 + 40 H 4.021572 4.757221 4.445066 5.666706 6.921239 + 41 H 7.563677 6.536756 5.201360 4.152356 4.762663 + 42 H 7.014568 6.109083 4.772810 3.915662 4.727292 + 43 H 8.022755 6.907239 5.673646 4.451982 4.764830 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.390607 0.000000 + 28 C 2.412094 1.397210 0.000000 + 29 N 2.771245 2.380783 1.345234 0.000000 + 30 C 7.182958 7.136606 6.025043 4.775694 0.000000 + 31 H 7.547347 7.985194 7.241022 5.910949 2.721798 + 32 H 6.446213 7.277526 6.963626 5.760568 4.676115 + 33 H 4.049354 5.050771 5.049575 4.086463 5.336912 + 34 H 2.156649 3.388882 3.847582 3.378133 6.467174 + 35 H 1.092151 2.161579 3.407122 3.863389 8.196204 + 36 H 2.164564 1.091238 2.152217 3.358978 8.118438 + 37 C 3.789792 2.519807 1.491854 2.434581 6.438237 + 38 H 7.041662 6.800157 5.585711 4.458555 1.101244 + 39 H 7.605883 7.527996 6.387089 5.158374 1.101218 + 40 H 8.030945 8.049720 6.975860 5.725486 1.098187 + 41 H 4.336445 3.111878 2.142984 2.905120 6.619973 + 42 H 4.499893 3.353759 2.143425 2.607498 5.837520 + 43 H 4.022006 2.648084 2.145958 3.325989 7.450333 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506808 0.000000 + 33 H 4.303432 2.494248 0.000000 + 34 H 6.102941 4.547529 2.056522 0.000000 + 35 H 8.360331 7.007805 4.530319 2.494421 0.000000 + 36 H 9.059450 8.343564 6.076384 4.305499 2.507639 + 37 C 8.096451 8.167660 6.439388 5.338257 4.678430 + 38 H 3.690165 5.465984 5.784936 6.641893 8.094439 + 39 H 3.210524 5.175470 5.838903 6.916315 8.625858 + 40 H 2.434024 4.732430 5.826195 7.168646 9.013002 + 41 H 8.416965 8.592923 6.916049 5.834065 5.205241 + 42 H 7.698991 8.052662 6.590999 5.785882 5.454151 + 43 H 9.047298 8.993110 7.135064 5.837343 4.731204 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.726180 0.000000 + 38 H 7.707982 5.787184 0.000000 + 39 H 8.498988 6.738337 1.769142 0.000000 + 40 H 9.037784 7.399378 1.798703 1.781064 0.000000 + 41 H 3.266203 1.100582 5.998456 6.742105 7.643374 + 42 H 3.672250 1.100698 5.061137 6.201219 6.741929 + 43 H 2.418812 1.098059 6.763763 7.799668 8.376269 + 41 42 43 + 41 H 0.000000 + 42 H 1.760775 0.000000 + 43 H 1.780434 1.802099 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1791273 0.1366458 0.1312273 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3648.9890197889 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3648.9167989731 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24473 LenP2D= 63746. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.21D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.012911 0.004478 0.011788 + Rot= 1.000000 -0.000591 0.000024 0.000117 Ang= -0.07 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7877 S= 0.5187 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 3 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.24789173 A.U. after 28 cycles + NFock= 28 Conv=0.60D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7885 S= 0.5191 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7885, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.93822570D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24473 LenP2D= 63746. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001481496 -0.000083961 -0.002021920 + 2 6 0.000816546 -0.001245586 -0.001496115 + 3 6 -0.000981769 0.000277720 -0.000605610 + 4 6 0.000054750 -0.000404304 0.000448044 + 5 6 -0.000260318 -0.000237078 -0.000488362 + 6 6 0.000438024 -0.001770047 -0.000629714 + 7 1 -0.000074742 -0.000555991 -0.000524092 + 8 1 -0.000271054 0.000011661 0.000353008 + 9 6 -0.000123254 0.000329959 0.000348464 + 10 1 0.000103734 0.000412848 0.000451755 + 11 1 0.000315175 0.000287690 0.000457397 + 12 1 -0.000164847 0.000388281 0.000387727 + 13 1 -0.000098375 0.000121986 -0.000064177 + 14 1 0.000026202 -0.000684261 -0.000724112 + 15 53 -0.001368462 -0.001121072 -0.001319849 + 16 35 -0.002159451 -0.001777889 0.001835299 + 17 28 0.001704534 0.004086008 0.003510978 + 18 7 0.000001488 0.002606707 -0.000054344 + 19 6 0.000170436 -0.000194046 0.000445761 + 20 6 0.000209659 0.000121227 -0.000203369 + 21 6 -0.000134201 -0.000244620 -0.000137028 + 22 6 0.000177922 -0.000241456 -0.000131926 + 23 6 -0.000788087 0.000308962 0.000163090 + 24 6 -0.000176324 -0.000477290 0.000772402 + 25 6 0.000238953 0.000035343 -0.000229084 + 26 6 -0.000179635 -0.000337122 -0.000008208 + 27 6 0.000661076 0.000118174 -0.000257403 + 28 6 -0.000913104 0.000208770 -0.000209904 + 29 7 0.000046371 0.000587546 0.001135198 + 30 6 -0.000067458 0.000256233 0.000095366 + 31 1 0.000052774 -0.000203655 -0.000271425 + 32 1 0.000077749 -0.000191030 -0.000250631 + 33 1 0.000084159 -0.000296877 -0.000410996 + 34 1 0.000106453 -0.000153572 -0.000191391 + 35 1 0.000110370 -0.000100967 -0.000169447 + 36 1 0.000183790 -0.000242848 -0.000291220 + 37 6 0.000213734 0.000012619 0.000161640 + 38 1 -0.000056109 0.000065652 0.000180961 + 39 1 0.000292785 0.000094528 0.000152408 + 40 1 -0.000029906 0.000065096 0.000057407 + 41 1 -0.000078555 0.000222714 -0.000218134 + 42 1 0.000146588 0.000086835 0.000083053 + 43 1 0.000210881 -0.000142886 -0.000131496 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004086008 RMS 0.000794270 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 9 Step number 1 out of a maximum of 40 + Point Number: 9 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.29178 + NET REACTION COORDINATE UP TO THIS POINT = 2.62100 + # OF POINTS ALONG THE PATH = 9 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.114436 -1.891298 -1.122070 + 2 6 0 -0.404072 -1.006969 -1.932660 + 3 6 0 0.984330 -1.071876 -1.958974 + 4 6 0 1.686910 -2.011937 -1.193714 + 5 6 0 0.950344 -2.844662 -0.345174 + 6 6 0 -0.440340 -2.790009 -0.296693 + 7 1 0 -0.932536 -0.278772 -2.549517 + 8 1 0 1.534421 -0.393327 -2.616596 + 9 6 0 3.177913 -2.133809 -1.306463 + 10 1 0 3.527709 -3.106890 -0.933387 + 11 1 0 3.499630 -2.040129 -2.354829 + 12 1 0 3.695173 -1.348252 -0.731515 + 13 1 0 1.474980 -3.572823 0.279339 + 14 1 0 -1.000389 -3.449719 0.368846 + 15 53 0 -3.188774 -1.978418 -1.254109 + 16 35 0 -3.285573 -1.080629 2.628832 + 17 28 0 -1.768096 -0.083342 1.184030 + 18 7 0 -1.595600 1.439663 -0.055520 + 19 6 0 -2.619042 2.128402 -0.595026 + 20 6 0 -2.383415 3.304150 -1.313101 + 21 6 0 -1.082884 3.767679 -1.473947 + 22 6 0 -0.037381 3.049695 -0.905709 + 23 6 0 -0.328967 1.886888 -0.193930 + 24 6 0 0.689361 1.116048 0.546106 + 25 6 0 2.047709 1.435254 0.535967 + 26 6 0 2.906655 0.722222 1.362367 + 27 6 0 2.385966 -0.283046 2.169087 + 28 6 0 1.019291 -0.574048 2.121987 + 29 7 0 0.201092 0.120000 1.310499 + 30 6 0 -4.003786 1.614308 -0.383032 + 31 1 0 -3.231031 3.857585 -1.720714 + 32 1 0 -0.886465 4.695558 -2.014869 + 33 1 0 0.987139 3.412294 -0.982621 + 34 1 0 2.426138 2.243411 -0.088922 + 35 1 0 3.971094 0.964956 1.394072 + 36 1 0 3.026534 -0.840737 2.854341 + 37 6 0 0.421017 -1.633483 2.984278 + 38 1 0 -4.084698 1.101557 0.588328 + 39 1 0 -4.260197 0.873341 -1.156542 + 40 1 0 -4.736271 2.430762 -0.433592 + 41 1 0 0.291330 -2.566266 2.414353 + 42 1 0 -0.583801 -1.337060 3.321555 + 43 1 0 1.063018 -1.846273 3.849240 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394170 0.000000 + 3 C 2.403472 1.390167 0.000000 + 4 C 2.804858 2.434792 1.401056 0.000000 + 5 C 2.403287 2.780589 2.397557 1.398564 0.000000 + 6 C 1.394035 2.420110 2.782955 2.436234 1.392602 + 7 H 2.161234 1.090897 2.156880 3.421047 3.871454 + 8 H 3.390276 2.145246 1.093387 2.160496 3.392573 + 9 C 4.303146 3.806903 2.522951 1.500218 2.528132 + 10 H 4.802372 4.568054 3.414951 2.157599 2.656609 + 11 H 4.778227 4.060116 2.724142 2.152890 3.344376 + 12 H 4.855901 4.285211 2.988597 2.165000 3.150015 + 13 H 3.390656 3.873937 3.391978 2.156656 1.093378 + 14 H 2.159748 3.408746 3.874531 3.424966 2.163626 + 15 I 2.080361 3.026335 4.328215 4.876173 4.325371 + 16 Br 4.409114 5.395895 6.267385 6.340724 5.468045 + 17 Ni 3.002344 3.525252 4.293195 4.616299 4.165725 + 18 N 3.530487 3.305964 4.072714 4.897336 4.992111 + 19 C 4.324303 4.065206 5.008635 6.003504 6.126525 + 20 C 5.351586 4.784077 5.559537 6.696460 7.061070 + 21 C 5.669994 4.844426 5.284876 6.415158 7.009365 + 22 C 5.061647 4.200668 4.374998 5.355021 6.002770 + 23 C 3.969016 3.376866 3.687060 4.501573 4.903782 + 24 C 3.883378 3.441958 3.339079 3.715692 4.068134 + 25 C 4.879978 4.250859 3.693401 3.873641 4.505364 + 26 C 5.401119 4.980785 4.236205 3.936617 4.411974 + 27 C 5.066655 5.013253 4.430319 3.845279 3.865798 + 28 C 4.100225 4.318975 4.111363 3.675203 3.353704 + 29 N 3.419550 3.486310 3.566999 3.608863 3.477334 + 30 C 4.602585 4.714910 5.880516 6.796387 6.665377 + 31 H 6.155323 5.630319 6.490425 7.675621 8.018486 + 32 H 6.650995 5.723484 6.063522 7.230978 7.938304 + 33 H 5.706500 4.729474 4.589232 5.473255 6.289451 + 34 H 5.540656 4.687689 4.070262 4.458139 5.303972 + 35 H 6.352304 5.839324 4.930757 4.558072 5.163632 + 36 H 5.836365 5.891696 5.233740 4.421883 4.308501 + 37 C 4.391602 5.024895 5.006841 4.381932 3.582232 + 38 H 4.550285 4.934396 6.075163 6.795659 6.464961 + 39 H 4.188106 4.359773 5.650914 6.610166 6.452256 + 40 H 5.680835 5.730021 6.878992 7.846822 7.757287 + 41 H 3.864977 4.670280 4.673268 3.908078 2.850753 + 42 H 4.509384 5.267640 5.514829 5.098945 4.251042 + 43 H 5.427454 6.023882 5.860139 5.084100 4.313071 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.409367 0.000000 + 8 H 3.876301 2.470527 0.000000 + 9 C 3.813395 4.677835 2.728881 0.000000 + 10 H 4.031278 5.523035 3.764281 1.099285 0.000000 + 11 H 4.507949 4.773299 2.577310 1.100613 1.777432 + 12 H 4.401159 5.085726 3.022294 1.102372 1.778090 + 13 H 2.147804 4.964809 4.301065 2.735965 2.429299 + 14 H 1.091703 4.310029 4.967862 4.690041 4.724089 + 15 I 3.021458 3.107649 5.165022 6.368797 6.818170 + 16 Br 4.424481 5.744132 7.156762 7.640182 7.950846 + 17 Ni 3.358797 3.830890 5.044548 5.905080 6.455296 + 18 N 4.391231 3.100434 4.440269 6.092699 6.905801 + 19 C 5.387625 3.529705 5.262805 7.230302 8.081170 + 20 C 6.476680 4.058460 5.542551 7.778162 8.728516 + 21 C 6.693434 4.189656 5.046772 7.280797 8.295147 + 22 C 5.885186 3.818652 4.153564 6.112891 7.114364 + 23 C 4.679351 3.256250 3.813253 5.449948 6.352838 + 24 C 4.152567 3.762839 3.604861 4.492936 5.298898 + 25 C 4.973586 4.619519 3.680465 4.172544 4.998047 + 26 C 5.127438 5.571733 4.354264 3.918309 4.507582 + 27 C 4.511423 5.768682 4.862103 4.016460 4.347759 + 28 C 3.590407 5.071466 4.769925 4.341287 4.694972 + 29 N 3.385654 4.042753 4.178916 4.559562 5.149196 + 30 C 5.666004 4.208322 6.300090 8.153398 8.905954 + 31 H 7.348897 4.804106 6.448441 8.783107 9.736753 + 32 H 7.693170 5.003192 5.667408 7.978801 9.029548 + 33 H 6.401308 4.445704 4.177576 5.971903 6.996904 + 34 H 5.796135 4.867918 3.759877 4.605174 5.527413 + 35 H 6.034832 6.414385 4.885464 4.186212 4.711006 + 36 H 5.074239 6.722479 5.688385 4.359729 4.442241 + 37 C 3.583889 5.855786 5.843581 5.124574 5.212539 + 38 H 5.404525 4.656984 6.639331 8.173331 8.830367 + 39 H 5.361975 3.786961 6.108503 8.024395 8.748915 + 40 H 6.762411 5.127095 7.215439 9.177773 9.960359 + 41 H 2.816944 5.600936 5.619376 4.729043 4.687620 + 42 H 3.901712 5.975874 6.374882 6.016963 6.175867 + 43 H 4.509932 6.883559 6.643817 5.580029 5.526063 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.775410 0.000000 + 13 H 3.658852 3.301484 0.000000 + 14 H 5.445688 5.260728 2.480044 0.000000 + 15 I 6.778653 6.932455 5.161801 3.096407 0.000000 + 16 Br 8.473281 7.752055 5.864641 3.992767 3.986556 + 17 Ni 6.640894 5.925928 4.848967 3.547730 3.399141 + 18 N 6.584614 6.018448 5.887750 4.943725 3.957031 + 19 C 7.609974 7.209373 7.073153 5.887658 4.198209 + 20 C 8.016029 7.676738 8.044615 7.096227 5.343931 + 21 C 7.450237 7.039445 7.968667 7.449397 6.123784 + 22 C 6.365273 5.770982 6.895602 6.692851 5.944290 + 23 C 5.894836 5.191226 5.769458 5.408040 4.923724 + 24 C 5.125864 4.091453 4.761709 4.871643 5.277919 + 25 C 4.747954 3.473982 5.047248 5.760364 6.502175 + 26 C 4.669020 3.048436 4.655111 5.801481 7.161959 + 27 C 4.979297 3.355916 3.901753 4.973539 6.757979 + 28 C 5.323848 3.987758 3.549037 3.927098 5.574773 + 29 N 5.383413 4.305135 4.040176 3.882417 4.740439 + 30 C 8.575788 8.256644 7.573766 5.935493 3.785591 + 31 H 8.971451 8.720754 9.019851 7.920777 5.854779 + 32 H 8.045054 7.691947 8.899772 8.487674 7.100799 + 33 H 6.158285 5.482636 7.114941 7.270760 6.824348 + 34 H 4.963409 3.863083 5.904989 6.660508 7.121006 + 35 H 4.827739 3.153598 5.297608 6.727264 8.181688 + 36 H 5.366359 3.682799 4.062297 5.403757 7.536825 + 37 C 6.176510 4.960702 3.491214 3.487061 5.577947 + 38 H 8.720917 8.262563 7.270167 5.502295 3.699122 + 39 H 8.374910 8.270674 7.397458 5.625123 3.047950 + 40 H 9.566090 9.244401 8.667811 7.012901 4.744351 + 41 H 5.771924 4.792305 2.640544 2.575486 5.090609 + 42 H 7.027805 5.893820 4.300267 3.654499 5.304142 + 43 H 6.668218 5.306560 3.986839 4.352222 6.643747 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.320511 0.000000 + 18 N 4.051373 1.971239 0.000000 + 19 C 4.597326 2.963269 1.346426 0.000000 + 20 C 5.964814 4.253161 2.382955 1.397689 0.000000 + 21 C 6.722404 4.729135 2.773891 2.412366 1.390004 + 22 C 6.332717 4.144672 2.396471 2.758673 2.394700 + 23 C 5.051303 2.802084 1.350381 2.337445 2.735312 + 24 C 4.996322 2.807950 2.384896 3.643155 4.205519 + 25 C 6.257287 4.157702 3.691013 4.851614 5.152347 + 26 C 6.572510 4.747003 4.774456 6.028437 6.466012 + 27 C 5.745769 4.273927 4.875394 6.205280 6.909457 + 28 C 4.364100 2.981624 3.954013 5.284209 6.198278 + 29 N 3.916164 1.983695 2.614502 3.951944 4.868445 + 30 C 4.104856 3.214966 2.436621 1.492230 2.519165 + 31 H 6.580842 5.109660 3.360633 2.152157 1.091280 + 32 H 7.789995 5.817914 3.865589 3.407061 2.160869 + 33 H 7.175306 4.950270 3.379546 3.847486 3.388443 + 34 H 7.145563 4.962438 4.101403 5.071805 5.074995 + 35 H 7.639912 5.837924 5.771893 6.981404 7.292489 + 36 H 6.320688 5.133427 5.918754 7.251652 7.988442 + 37 C 3.764411 3.230486 4.769836 6.017071 7.121271 + 38 H 3.092603 2.669362 2.593157 2.145434 3.370640 + 39 H 4.370005 3.550223 2.938205 2.140997 3.075005 + 40 H 4.879840 4.212776 3.314970 2.144794 2.659375 + 41 H 3.879092 3.452513 5.070330 6.290194 7.450500 + 42 H 2.800927 2.746521 4.487600 5.611705 6.801431 + 43 H 4.581031 4.269248 5.754370 7.007646 8.065638 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389774 0.000000 + 23 C 2.396708 1.394193 0.000000 + 24 C 3.775264 2.524859 1.476090 0.000000 + 25 C 4.390965 3.005404 2.526917 1.395386 0.000000 + 26 C 5.765059 4.385048 3.774620 2.395364 1.388934 + 27 C 6.458559 5.141414 4.202775 2.733129 2.394588 + 28 C 6.016683 4.838906 3.638334 2.334240 2.758694 + 29 N 4.765217 3.681244 2.380370 1.347150 2.395785 + 30 C 3.789296 4.250399 3.689763 4.810113 6.123496 + 31 H 2.164142 3.393571 3.825793 5.293768 6.231003 + 32 H 1.091850 2.158714 3.393413 4.674903 5.074025 + 33 H 2.157011 1.089511 2.163569 2.774604 2.709171 + 34 H 4.068774 2.717749 2.780061 2.165780 1.089410 + 35 H 6.451627 5.069813 4.675707 3.392881 2.157993 + 36 H 7.540484 6.217798 5.290679 3.823524 3.393095 + 37 C 7.163102 6.105266 4.801717 3.684645 4.249411 + 38 H 4.513543 4.733727 3.915890 4.774269 6.141703 + 39 H 4.309670 4.757270 4.172346 5.239852 6.555152 + 40 H 4.027023 4.762934 4.447198 5.667960 6.924844 + 41 H 7.558187 6.532219 5.197931 4.148278 4.756612 + 42 H 7.021700 6.116531 4.776757 3.916860 4.729700 + 43 H 8.028554 6.913098 5.676384 4.452601 4.766110 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.390136 0.000000 + 28 C 2.412361 1.398107 0.000000 + 29 N 2.772261 2.381868 1.345238 0.000000 + 30 C 7.183065 7.137380 6.024560 4.773049 0.000000 + 31 H 7.550303 7.989120 7.243684 5.910775 2.723753 + 32 H 6.448324 7.280164 6.965216 5.759912 4.677038 + 33 H 4.052159 5.054257 5.052776 4.088455 5.338688 + 34 H 2.156652 3.388687 3.847780 3.379065 6.467317 + 35 H 1.092225 2.161200 3.407570 3.864434 8.196247 + 36 H 2.164071 1.091293 2.153252 3.359999 8.119928 + 37 C 3.789240 2.519770 1.491268 2.434051 6.439394 + 38 H 7.044292 6.803339 5.586633 4.455669 1.101363 + 39 H 7.598126 7.521205 6.380962 5.153340 1.101406 + 40 H 8.034855 8.053878 6.977561 5.723550 1.098038 + 41 H 4.331369 3.108174 2.141107 2.905626 6.614422 + 42 H 4.501371 3.355390 2.142674 2.604501 5.842160 + 43 H 4.022525 2.648922 2.145663 3.324809 7.453875 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.507133 0.000000 + 33 H 4.305349 2.494533 0.000000 + 34 H 6.105069 4.549246 2.058082 0.000000 + 35 H 8.363002 7.009576 4.532341 2.494115 0.000000 + 36 H 9.064353 8.346936 6.080270 4.305257 2.507011 + 37 C 8.101001 8.170541 6.443341 5.338106 4.678000 + 38 H 3.695418 5.470117 5.790589 6.644809 8.097140 + 39 H 3.206740 5.169927 5.831901 6.908255 8.617899 + 40 H 2.440953 4.738222 5.832860 7.173144 9.017047 + 41 H 8.412590 8.587159 6.911350 5.827244 5.201073 + 42 H 7.708219 8.059870 6.599253 5.788856 5.455413 + 43 H 9.055233 8.999101 7.141790 5.838898 4.731571 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.726546 0.000000 + 38 H 7.712130 5.789860 0.000000 + 39 H 8.492450 6.733819 1.768460 0.000000 + 40 H 9.042918 7.402535 1.798792 1.781814 0.000000 + 41 H 3.263798 1.100780 5.994741 6.730423 7.639231 + 42 H 3.674118 1.100582 5.066919 6.201218 6.748379 + 43 H 2.419984 1.098001 6.769212 7.796844 8.382567 + 41 42 43 + 41 H 0.000000 + 42 H 1.760630 0.000000 + 43 H 1.781233 1.802710 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1768642 0.1353210 0.1303548 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3631.4480926016 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3631.3763909815 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24458 LenP2D= 63629. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.007815 0.003637 0.017224 + Rot= 0.999999 -0.000964 0.000431 -0.000589 Ang= -0.14 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7885 S= 0.5191 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.24960694 A.U. after 27 cycles + NFock= 27 Conv=0.47D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7866 S= 0.5181 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7866, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.95551553D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24458 LenP2D= 63629. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.002026650 -0.001026795 -0.000455198 + 2 6 0.000822965 -0.000016213 -0.001326525 + 3 6 0.000704065 -0.000198828 -0.000147655 + 4 6 0.000073841 -0.000020507 -0.000141960 + 5 6 0.000753809 -0.000162147 -0.000485258 + 6 6 -0.000111684 -0.000951247 -0.000543634 + 7 1 -0.000176943 -0.000611322 -0.000837551 + 8 1 0.000230233 0.000199929 -0.000096184 + 9 6 0.000053144 0.000301079 0.000317350 + 10 1 0.000177089 0.000407026 0.000462780 + 11 1 0.000379486 0.000292200 0.000424469 + 12 1 -0.000272879 0.000388708 0.000387971 + 13 1 0.000213232 -0.000253381 0.000046269 + 14 1 -0.000068123 -0.000625087 -0.000972854 + 15 53 -0.000663701 -0.000953057 -0.001142196 + 16 35 0.001287574 0.000997781 -0.001102801 + 17 28 -0.002845085 -0.000778807 0.004524511 + 18 7 -0.000124849 0.002305031 0.000622353 + 19 6 0.000479116 -0.000199479 0.000824487 + 20 6 0.000236464 0.000163660 -0.000283705 + 21 6 -0.000224322 -0.000158655 -0.000220285 + 22 6 0.000105388 -0.000234002 -0.000101948 + 23 6 -0.000701663 0.000393588 0.000328682 + 24 6 0.000344839 -0.000067057 0.000644008 + 25 6 -0.000290530 -0.000114101 -0.000140812 + 26 6 0.000089869 -0.000219980 -0.000029477 + 27 6 -0.000028500 -0.000066532 -0.000337674 + 28 6 -0.000074469 0.000311629 0.000004417 + 29 7 0.001193568 0.001346422 0.001373595 + 30 6 -0.000031185 0.000209580 0.000307919 + 31 1 0.000083816 -0.000098653 -0.000446038 + 32 1 0.000090629 -0.000139860 -0.000506209 + 33 1 0.000024634 -0.000228006 -0.000506202 + 34 1 0.000072723 -0.000155812 -0.000243427 + 35 1 0.000098008 -0.000248526 -0.000305725 + 36 1 0.000100783 -0.000301523 -0.000364831 + 37 6 -0.000028255 0.000088978 0.000121581 + 38 1 -0.000107586 0.000172614 0.000068857 + 39 1 0.000277471 0.000176596 0.000138654 + 40 1 -0.000157714 0.000078406 0.000054487 + 41 1 -0.000096922 0.000265300 -0.000178050 + 42 1 0.000043062 -0.000083377 0.000342674 + 43 1 0.000095254 -0.000185576 -0.000078864 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004524511 RMS 0.000715163 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 10 Step number 1 out of a maximum of 40 + Point Number: 10 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.29680 + NET REACTION COORDINATE UP TO THIS POINT = 2.91780 + # OF POINTS ALONG THE PATH = 10 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.122288 -1.916183 -1.153284 + 2 6 0 -0.405526 -1.023003 -1.954014 + 3 6 0 0.985949 -1.074516 -1.964804 + 4 6 0 1.688510 -2.010753 -1.195061 + 5 6 0 0.949651 -2.851117 -0.356019 + 6 6 0 -0.444455 -2.809840 -0.323729 + 7 1 0 -0.935492 -0.300953 -2.578468 + 8 1 0 1.537929 -0.387768 -2.613497 + 9 6 0 3.181768 -2.121195 -1.292791 + 10 1 0 3.534861 -3.091043 -0.914192 + 11 1 0 3.513047 -2.027720 -2.338329 + 12 1 0 3.687052 -1.330303 -0.714146 + 13 1 0 1.474911 -3.573421 0.276070 + 14 1 0 -1.005236 -3.476836 0.334143 + 15 53 0 -3.190858 -1.997620 -1.279298 + 16 35 0 -3.285129 -1.066246 2.636227 + 17 28 0 -1.784024 -0.046756 1.254352 + 18 7 0 -1.601174 1.461099 -0.020562 + 19 6 0 -2.620592 2.139461 -0.578243 + 20 6 0 -2.382649 3.304168 -1.315946 + 21 6 0 -1.081582 3.763149 -1.482125 + 22 6 0 -0.037203 3.047122 -0.908845 + 23 6 0 -0.333109 1.897462 -0.176218 + 24 6 0 0.686395 1.125539 0.561707 + 25 6 0 2.047188 1.433474 0.535401 + 26 6 0 2.908850 0.716345 1.356016 + 27 6 0 2.389371 -0.287735 2.164404 + 28 6 0 1.019603 -0.567740 2.131292 + 29 7 0 0.197182 0.137940 1.335418 + 30 6 0 -4.004712 1.621458 -0.373937 + 31 1 0 -3.228363 3.851953 -1.735377 + 32 1 0 -0.883058 4.684952 -2.033359 + 33 1 0 0.989301 3.402255 -0.999384 + 34 1 0 2.426556 2.236418 -0.095859 + 35 1 0 3.974624 0.954245 1.380654 + 36 1 0 3.033036 -0.852871 2.840584 + 37 6 0 0.422927 -1.632222 2.988119 + 38 1 0 -4.089911 1.106854 0.595561 + 39 1 0 -4.249831 0.879510 -1.150649 + 40 1 0 -4.741348 2.433686 -0.430056 + 41 1 0 0.288469 -2.557925 2.407166 + 42 1 0 -0.579538 -1.337664 3.333593 + 43 1 0 1.068896 -1.855656 3.847484 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.397386 0.000000 + 3 C 2.410732 1.392469 0.000000 + 4 C 2.812699 2.436524 1.400942 0.000000 + 5 C 2.408873 2.780664 2.397044 1.398612 0.000000 + 6 C 1.395078 2.419118 2.783978 2.438709 1.395091 + 7 H 2.162178 1.091863 2.160305 3.423831 3.872517 + 8 H 3.397798 2.148363 1.094125 2.160722 3.392694 + 9 C 4.311194 3.809452 2.523641 1.500523 2.528374 + 10 H 4.809002 4.569975 3.415717 2.157528 2.655641 + 11 H 4.785719 4.063541 2.726600 2.153203 3.343431 + 12 H 4.864756 4.287295 2.987563 2.165285 3.151903 + 13 H 3.396312 3.874784 3.391921 2.156799 1.094147 + 14 H 2.159115 3.408314 3.875708 3.426971 2.165510 + 15 I 2.074004 3.027077 4.332176 4.880113 4.327207 + 16 Br 4.445297 5.418883 6.277870 6.348854 5.483855 + 17 Ni 3.119192 3.625869 4.369439 4.681388 4.234468 + 18 N 3.594221 3.367281 4.111280 4.924960 5.021400 + 19 C 4.361631 4.098834 5.025866 6.014408 6.140187 + 20 C 5.372804 4.800058 5.562494 6.696069 7.064929 + 21 C 5.688989 4.856643 5.283054 6.410442 7.010174 + 22 C 5.086409 4.218289 4.376047 5.351832 6.005724 + 23 C 4.015140 3.419784 3.711011 4.516539 4.922073 + 24 C 3.932506 3.483874 3.363514 3.731862 4.089660 + 25 C 4.910950 4.271683 3.696926 3.871156 4.511866 + 26 C 5.429260 4.996671 4.234687 3.928650 4.415463 + 27 C 5.098102 5.031246 4.431588 3.840052 3.872500 + 28 C 4.146617 4.350630 4.127464 3.687051 3.377191 + 29 N 3.486267 3.539973 3.603285 3.639267 3.515911 + 30 C 4.629325 4.737505 5.891164 6.802939 6.674576 + 31 H 6.168125 5.637500 6.487153 7.670652 8.018078 + 32 H 6.663839 5.728446 6.055523 7.221370 7.935026 + 33 H 5.724358 4.737063 4.579685 5.461487 6.286506 + 34 H 5.563860 4.700773 4.065783 4.448755 5.303956 + 35 H 6.374850 5.849379 4.923427 4.544429 5.162100 + 36 H 5.860745 5.902611 5.227948 4.408499 4.307174 + 37 C 4.429395 5.047986 5.015922 4.386796 3.598111 + 38 H 4.583011 4.960979 6.089186 6.805582 6.478289 + 39 H 4.194929 4.363901 5.647517 6.604505 6.448537 + 40 H 5.704560 5.750695 6.889474 7.853747 7.766730 + 41 H 3.883152 4.675201 4.669165 3.903274 2.856277 + 42 H 4.556460 5.299819 5.531094 5.109383 4.271089 + 43 H 5.460095 6.043560 5.865130 5.082838 4.321412 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.408737 0.000000 + 8 H 3.878057 2.475192 0.000000 + 9 C 3.816125 4.681675 2.729696 0.000000 + 10 H 4.032702 5.526163 3.766042 1.099371 0.000000 + 11 H 4.509118 4.777958 2.581908 1.100741 1.777441 + 12 H 4.405770 5.089515 3.019046 1.102566 1.778590 + 13 H 2.150995 4.966637 4.301391 2.735626 2.427511 + 14 H 1.091858 4.309803 4.969770 4.692087 4.724369 + 15 I 3.019196 3.106960 5.170410 6.373839 6.823795 + 16 Br 4.457677 5.770573 7.161133 7.640083 7.950946 + 17 Ni 3.452451 3.933844 5.109982 5.954017 6.500831 + 18 N 4.435181 3.176609 4.471643 6.109659 6.920941 + 19 C 5.412572 3.577161 5.274698 7.234027 8.084592 + 20 C 6.490161 4.084742 5.539401 7.771605 8.722216 + 21 C 6.704625 4.211915 5.037058 7.268941 8.283359 + 22 C 5.900188 3.847618 4.145522 6.100876 7.101883 + 23 C 4.710929 3.311600 3.829280 5.454420 6.355389 + 24 C 4.189275 3.811312 3.618996 4.495257 5.298264 + 25 C 4.995208 4.647665 3.673122 4.155145 4.978528 + 26 C 5.147833 5.594106 4.342295 3.891310 4.476822 + 27 C 4.536782 5.792212 4.854204 3.992702 4.318383 + 28 C 3.632851 5.106409 4.776409 4.337341 4.687062 + 29 N 3.442945 4.098058 4.203321 4.573722 5.160153 + 30 C 5.684571 4.239779 6.306622 8.154584 8.907564 + 31 H 7.356792 4.818162 6.439244 8.772922 9.727319 + 32 H 7.699813 5.015889 5.650684 7.962091 9.013137 + 33 H 6.411107 4.462295 4.155794 5.949916 6.974958 + 34 H 5.810280 4.889271 3.743597 4.581679 5.502713 + 35 H 6.049919 6.431128 4.867415 4.151417 4.671623 + 36 H 5.092695 6.739432 5.674387 4.326148 4.399952 + 37 C 3.620424 5.882557 5.845511 5.116297 5.200031 + 38 H 5.429082 4.691134 6.648649 8.177010 8.833959 + 39 H 5.364325 3.796973 6.102793 8.015803 8.742004 + 40 H 6.780056 5.155430 7.222003 9.179707 9.962562 + 41 H 2.838736 5.607901 5.610508 4.717160 4.674901 + 42 H 3.944814 6.012815 6.383875 6.013716 6.168168 + 43 H 4.538691 6.908512 6.642212 5.563917 5.502792 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.776130 0.000000 + 13 H 3.657632 3.302374 0.000000 + 14 H 5.445817 5.265366 2.482707 0.000000 + 15 I 6.787104 6.933279 5.164467 3.093253 0.000000 + 16 Br 8.478551 7.739899 5.874883 4.038372 4.025876 + 17 Ni 6.700039 5.954422 4.900516 3.635759 3.493485 + 18 N 6.610534 6.019827 5.907342 4.986397 4.009271 + 19 C 7.621340 7.200285 7.080962 5.914779 4.234633 + 20 C 8.014582 7.660402 8.044658 7.113513 5.363161 + 21 C 7.441630 7.019467 7.965687 7.464719 6.138130 + 22 C 6.356235 5.750638 6.893628 6.711492 5.960889 + 23 C 5.905479 5.183582 5.779625 5.440156 4.955318 + 24 C 5.132564 4.082022 4.773214 4.908692 5.308155 + 25 C 4.731483 3.448041 5.046162 5.785234 6.519406 + 26 C 4.641458 3.013293 4.650221 5.826411 7.177529 + 27 C 4.956289 3.325203 3.898433 5.004357 6.776559 + 28 C 5.322247 3.974079 3.561358 3.973985 5.603986 + 29 N 5.401986 4.305304 4.065589 3.938904 4.782904 + 30 C 8.584406 8.245718 7.578624 5.957418 3.818345 + 31 H 8.965529 8.701819 9.016811 7.933243 5.867445 + 32 H 8.029864 7.668737 8.893493 8.499105 7.109945 + 33 H 6.135690 5.454936 7.107929 7.285490 6.834525 + 34 H 4.938827 3.833097 5.899000 6.678576 7.133229 + 35 H 4.789155 3.112884 5.288519 6.747494 8.193472 + 36 H 5.332149 3.645790 4.050417 5.429096 7.551207 + 37 C 6.170600 4.944940 3.497161 3.533531 5.603910 + 38 H 8.731450 8.254466 7.278344 5.531163 3.736463 + 39 H 8.374057 8.250328 7.391671 5.631141 3.068526 + 40 H 9.575002 9.235055 8.673282 7.033974 4.770922 + 41 H 5.761835 4.774936 2.642054 2.610650 5.099968 + 42 H 7.028238 5.881159 4.309039 3.708636 5.341657 + 43 H 6.653402 5.285755 3.983788 4.390196 6.667050 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.280846 0.000000 + 18 N 4.035059 1.983045 0.000000 + 19 C 4.588135 2.972843 1.345509 0.000000 + 20 C 5.961095 4.265381 2.384455 1.399059 0.000000 + 21 C 6.718593 4.743111 2.775892 2.412865 1.389624 + 22 C 6.327429 4.159673 2.398024 2.758087 2.394352 + 23 C 5.040619 2.816322 1.350048 2.335116 2.734670 + 24 C 4.988042 2.820816 2.384242 3.641935 4.206072 + 25 C 6.252653 4.169670 3.690583 4.850442 5.152712 + 26 C 6.571298 4.755599 4.773881 6.028378 6.468089 + 27 C 5.747056 4.278258 4.874110 6.205894 6.912798 + 28 C 4.362818 2.983416 3.951599 5.284083 6.200842 + 29 N 3.907513 1.991447 2.612186 3.950701 4.869319 + 30 C 4.099102 3.219584 2.434663 1.491930 2.519916 + 31 H 6.580488 5.120989 3.362219 2.154292 1.091431 + 32 H 7.787892 5.831796 3.867851 3.408213 2.161024 + 33 H 7.173278 4.966521 3.381825 3.847510 3.388198 + 34 H 7.141095 4.976438 4.102365 5.071075 5.075152 + 35 H 7.639559 5.846365 5.771467 6.981324 7.294431 + 36 H 6.325069 5.135174 5.917475 7.252995 7.992957 + 37 C 3.767471 3.223396 4.766317 6.017270 7.124898 + 38 H 3.087775 2.661191 2.588225 2.145458 3.375913 + 39 H 4.365438 3.566820 2.937810 2.137650 3.064744 + 40 H 4.875673 4.211364 3.312748 2.146190 2.665708 + 41 H 3.879198 3.454009 5.061341 6.280186 7.440469 + 42 H 2.807172 2.727723 4.486331 5.617718 6.812931 + 43 H 4.587794 4.258592 5.752558 7.011444 8.074526 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389990 0.000000 + 23 C 2.397163 1.394998 0.000000 + 24 C 3.776239 2.525589 1.476410 0.000000 + 25 C 4.391696 3.005727 2.527350 1.395447 0.000000 + 26 C 5.767288 4.386496 3.775325 2.395344 1.389297 + 27 C 6.461760 5.143383 4.203034 2.732418 2.394431 + 28 C 6.019000 4.840093 3.637534 2.332771 2.758198 + 29 N 4.766123 3.681711 2.379532 1.346592 2.396029 + 30 C 3.789407 4.249678 3.687267 4.809142 6.122722 + 31 H 2.163491 3.393289 3.825377 5.294833 6.231927 + 32 H 1.092242 2.159280 3.394336 4.676214 5.075133 + 33 H 2.156812 1.089967 2.165819 2.777084 2.711234 + 34 H 4.069358 2.718143 2.781564 2.166704 1.089555 + 35 H 6.453732 5.071163 4.676545 3.393002 2.158500 + 36 H 7.544768 6.220493 5.291158 3.822840 3.393101 + 37 C 7.166355 6.106906 4.800342 3.682680 4.248828 + 38 H 4.519151 4.738387 3.915899 4.776462 6.146078 + 39 H 4.296865 4.743758 4.162506 5.230585 6.542330 + 40 H 4.033386 4.768073 4.447982 5.670559 6.929411 + 41 H 7.547158 6.520625 5.187553 4.139079 4.746353 + 42 H 7.032885 6.125255 4.779701 3.918329 4.733790 + 43 H 8.037428 6.919780 5.678177 4.453107 4.769206 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.389793 0.000000 + 28 C 2.412298 1.398487 0.000000 + 29 N 2.772746 2.382039 1.344535 0.000000 + 30 C 7.183962 7.139502 6.025985 4.772697 0.000000 + 31 H 7.553419 7.994013 7.247760 5.912532 2.726049 + 32 H 6.451068 7.284066 6.968157 5.761154 4.677970 + 33 H 4.055452 5.058238 5.055978 4.090783 5.338781 + 34 H 2.156657 3.388439 3.847470 3.379686 6.466584 + 35 H 1.092281 2.160973 3.407646 3.864902 8.197168 + 36 H 2.163747 1.091285 2.153673 3.359955 8.123136 + 37 C 3.789372 2.520527 1.491072 2.432253 6.441571 + 38 H 7.050776 6.810818 5.591946 4.457056 1.100910 + 39 H 7.586614 7.512060 6.374371 5.148435 1.101750 + 40 H 8.041445 8.061297 6.982665 5.725070 1.097951 + 41 H 4.323443 3.102659 2.138107 2.902528 6.605541 + 42 H 4.505398 3.359133 2.143726 2.602576 5.850983 + 43 H 4.025920 2.652318 2.146269 3.323370 7.460042 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506619 0.000000 + 33 H 4.304951 2.494022 0.000000 + 34 H 6.105415 4.550030 2.059426 0.000000 + 35 H 8.365966 7.012185 4.535360 2.494107 0.000000 + 36 H 9.070827 8.352161 6.085088 4.305139 2.506721 + 37 C 8.106757 8.174810 6.447241 5.337774 4.678494 + 38 H 3.702851 5.477035 5.797509 6.649686 8.104097 + 39 H 3.196986 5.157105 5.816840 6.894051 8.605507 + 40 H 2.450401 4.746070 5.839743 7.178402 9.024166 + 41 H 8.403291 8.576131 6.900688 5.815693 5.193920 + 42 H 7.722878 8.072683 6.610808 5.794118 5.459598 + 43 H 9.067060 9.009662 7.151510 5.842796 4.735404 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.727971 0.000000 + 38 H 7.721206 5.795910 0.000000 + 39 H 8.483586 6.728511 1.768194 0.000000 + 40 H 9.052048 7.408458 1.799095 1.782219 0.000000 + 41 H 3.260017 1.101141 5.990219 6.713432 7.633155 + 42 H 3.678148 1.100478 5.078898 6.204461 6.760828 + 43 H 2.424308 1.098048 6.779732 7.794314 8.393732 + 41 42 43 + 41 H 0.000000 + 42 H 1.760892 0.000000 + 43 H 1.782349 1.802702 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1747904 0.1345727 0.1295961 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3621.8928730907 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3621.8216581751 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24443 LenP2D= 63521. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.27D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.004401 0.004505 0.008524 + Rot= 1.000000 0.000034 0.000289 -0.000101 Ang= 0.04 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7866 S= 0.5181 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25083377 A.U. after 27 cycles + NFock= 27 Conv=0.60D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7846 S= 0.5171 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7846, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.95441946D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24443 LenP2D= 63521. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.002949536 0.000361174 -0.000766284 + 2 6 0.000280045 -0.000810611 -0.000374024 + 3 6 -0.001223279 -0.000132424 -0.000443731 + 4 6 -0.000187680 0.000008556 0.000102593 + 5 6 -0.001094991 -0.000286199 -0.000379953 + 6 6 0.000922267 -0.000413009 -0.000519655 + 7 1 0.000411917 -0.000580902 -0.000350840 + 8 1 -0.000189006 -0.000151806 0.000053196 + 9 6 -0.000041229 0.000404460 0.000422764 + 10 1 0.000173046 0.000479121 0.000454865 + 11 1 0.000340533 0.000320436 0.000511592 + 12 1 -0.000304774 0.000261674 0.000252330 + 13 1 -0.000210918 -0.000126178 -0.000385002 + 14 1 0.000218352 -0.000528351 -0.000746165 + 15 53 -0.001920979 -0.000796585 -0.001162781 + 16 35 -0.002564532 -0.001396631 0.002244887 + 17 28 0.002712842 0.002862795 -0.000844175 + 18 7 0.000189898 0.001077880 0.000309925 + 19 6 0.000009358 0.000508774 0.000344060 + 20 6 -0.000040480 -0.000438224 0.000298893 + 21 6 0.000003341 -0.000152135 -0.000229208 + 22 6 -0.000079437 -0.000409746 0.000259605 + 23 6 -0.000071528 0.000562083 0.000499399 + 24 6 -0.000043044 0.000483734 0.000361945 + 25 6 -0.000166725 -0.000157228 0.000171753 + 26 6 -0.000030244 -0.000034556 -0.000277033 + 27 6 -0.000303526 -0.000211383 -0.000048553 + 28 6 0.000121622 0.000185797 0.000324418 + 29 7 0.000259747 0.000556134 0.000870715 + 30 6 -0.000127216 0.000162331 0.000239340 + 31 1 0.000057585 -0.000257421 -0.000301163 + 32 1 0.000060278 -0.000478537 -0.000558567 + 33 1 -0.000238870 -0.000467165 -0.000279067 + 34 1 -0.000093038 -0.000173277 -0.000155786 + 35 1 0.000087117 -0.000363255 -0.000452444 + 36 1 0.000085827 -0.000318744 -0.000348723 + 37 6 0.000105604 -0.000095997 0.000233121 + 38 1 -0.000148504 0.000163283 0.000201224 + 39 1 0.000161507 0.000213374 0.000243958 + 40 1 -0.000197869 0.000132175 0.000015879 + 41 1 -0.000142212 0.000310929 -0.000005457 + 42 1 0.000174518 -0.000017361 0.000328788 + 43 1 0.000095140 -0.000256985 -0.000116635 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002949536 RMS 0.000686908 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 11 Step number 1 out of a maximum of 40 + Point Number: 11 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.29434 + NET REACTION COORDINATE UP TO THIS POINT = 3.21213 + # OF POINTS ALONG THE PATH = 11 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.113269 -1.924331 -1.169732 + 2 6 0 -0.401380 -1.034305 -1.971586 + 3 6 0 0.987251 -1.083450 -1.978303 + 4 6 0 1.689927 -2.014480 -1.202570 + 5 6 0 0.949467 -2.862301 -0.372144 + 6 6 0 -0.441002 -2.822202 -0.343116 + 7 1 0 -0.929628 -0.314726 -2.599294 + 8 1 0 1.538843 -0.394134 -2.623066 + 9 6 0 3.185810 -2.110219 -1.281419 + 10 1 0 3.544835 -3.074881 -0.894857 + 11 1 0 3.530913 -2.015484 -2.322449 + 12 1 0 3.675198 -1.312569 -0.697716 + 13 1 0 1.472428 -3.585567 0.258616 + 14 1 0 -1.002436 -3.495186 0.307880 + 15 53 0 -3.196193 -2.011118 -1.304569 + 16 35 0 -3.317177 -1.088176 2.647153 + 17 28 0 -1.783125 -0.000527 1.298442 + 18 7 0 -1.605337 1.485034 0.011244 + 19 6 0 -2.624092 2.152141 -0.560589 + 20 6 0 -2.383546 3.303785 -1.318004 + 21 6 0 -1.081419 3.756309 -1.493253 + 22 6 0 -0.038082 3.046848 -0.909817 + 23 6 0 -0.336500 1.912750 -0.154962 + 24 6 0 0.683184 1.140800 0.582264 + 25 6 0 2.046548 1.433866 0.537867 + 26 6 0 2.910842 0.708543 1.348735 + 27 6 0 2.391900 -0.292629 2.161282 + 28 6 0 1.018966 -0.559067 2.145366 + 29 7 0 0.193497 0.160362 1.364697 + 30 6 0 -4.007683 1.630485 -0.361882 + 31 1 0 -3.227578 3.843823 -1.751103 + 32 1 0 -0.880302 4.666363 -2.063327 + 33 1 0 0.990332 3.392032 -1.014235 + 34 1 0 2.426165 2.229788 -0.102140 + 35 1 0 3.979275 0.935680 1.359762 + 36 1 0 3.039409 -0.867837 2.825513 + 37 6 0 0.423304 -1.628693 2.996456 + 38 1 0 -4.098519 1.116156 0.606975 + 39 1 0 -4.242445 0.886067 -1.139713 + 40 1 0 -4.748008 2.438836 -0.426906 + 41 1 0 0.280648 -2.546358 2.404054 + 42 1 0 -0.575801 -1.335074 3.352378 + 43 1 0 1.074781 -1.866353 3.848066 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.393521 0.000000 + 3 C 2.402717 1.389516 0.000000 + 4 C 2.804838 2.434275 1.400832 0.000000 + 5 C 2.402252 2.779311 2.396974 1.398817 0.000000 + 6 C 1.393345 2.418689 2.781546 2.435557 1.391350 + 7 H 2.160601 1.091264 2.156615 3.420829 3.870572 + 8 H 3.389304 2.144460 1.093220 2.160128 3.392029 + 9 C 4.304545 3.808130 2.524592 1.501015 2.528564 + 10 H 4.805961 4.571204 3.417731 2.158662 2.656004 + 11 H 4.785969 4.068015 2.730814 2.154846 3.344346 + 12 H 4.850409 4.280030 2.986211 2.165377 3.152344 + 13 H 3.389058 3.872195 3.391134 2.156545 1.092913 + 14 H 2.159446 3.407810 3.873235 3.423853 2.161689 + 15 I 2.089087 3.034808 4.337705 4.887186 4.333639 + 16 Br 4.486088 5.462374 6.318462 6.383534 5.519776 + 17 Ni 3.200252 3.697432 4.425467 4.730028 4.295075 + 18 N 3.641511 3.424646 4.156551 4.957692 5.057009 + 19 C 4.389904 4.133377 5.051807 6.031885 6.160395 + 20 C 5.382266 4.814061 5.571903 6.700034 7.072782 + 21 C 5.689934 4.862226 5.285635 6.408343 7.013372 + 22 C 5.092759 4.232629 4.387748 5.356189 6.015179 + 23 C 4.044294 3.462581 3.748880 4.541698 4.949948 + 24 C 3.961282 3.525551 3.405326 3.762307 4.123908 + 25 C 4.917095 4.287374 3.713502 3.879096 4.526451 + 26 C 5.428459 5.003285 4.240356 3.926148 4.422595 + 27 C 5.103363 5.043123 4.442364 3.843571 3.886139 + 28 C 4.171361 4.380928 4.156998 3.711751 3.412855 + 29 N 3.532268 3.593313 3.654143 3.682405 3.567156 + 30 C 4.654779 4.764208 5.909960 6.815812 6.690185 + 31 H 6.170891 5.641999 6.488022 7.668276 8.020058 + 32 H 6.655075 5.721486 6.046101 7.209760 7.930254 + 33 H 5.719530 4.737704 4.578141 5.454839 6.287339 + 34 H 5.560940 4.705757 4.070382 4.445987 5.308758 + 35 H 6.364905 5.845414 4.916480 4.528808 5.157896 + 36 H 5.858575 5.905836 5.228239 4.400152 4.309379 + 37 C 4.450346 5.070980 5.036224 4.402839 3.625756 + 38 H 4.616596 4.994226 6.114489 6.825060 6.501458 + 39 H 4.206064 4.374200 5.650836 6.603799 6.449448 + 40 H 5.727159 5.774247 6.906991 7.866428 7.782434 + 41 H 3.886113 4.679497 4.673803 3.908542 2.873050 + 42 H 4.591904 5.335305 5.560809 5.132511 4.304757 + 43 H 5.474416 6.061329 5.879385 5.090115 4.337948 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.408302 0.000000 + 8 H 3.874722 2.469863 0.000000 + 9 C 3.813279 4.679468 2.730836 0.000000 + 10 H 4.031769 5.526697 3.767905 1.099500 0.000000 + 11 H 4.510506 4.781804 2.586018 1.100825 1.777789 + 12 H 4.398617 5.080956 3.019024 1.102931 1.778090 + 13 H 2.146164 4.963458 4.300435 2.735697 2.426144 + 14 H 1.091747 4.309557 4.966393 4.688859 4.722383 + 15 I 3.028750 3.113097 5.174325 6.382814 6.836733 + 16 Br 4.496770 5.815825 7.199850 7.665970 7.973710 + 17 Ni 3.529569 4.002440 5.154476 5.983043 6.530649 + 18 N 4.475883 3.242010 4.511844 6.127962 6.938164 + 19 C 5.436659 3.621182 5.297864 7.241704 8.092537 + 20 C 6.500123 4.104778 5.546434 7.767272 8.718494 + 21 C 6.708931 4.221338 5.036708 7.257429 8.271968 + 22 C 5.910096 3.866441 4.154789 6.093185 7.093171 + 23 C 4.739840 3.359793 3.863957 5.464417 6.363070 + 24 C 4.222026 3.852535 3.655449 4.506171 5.304988 + 25 C 5.007809 4.664437 3.686576 4.143460 4.962496 + 26 C 5.153967 5.602073 4.344361 3.865066 4.444091 + 27 C 4.549295 5.804836 4.860863 3.973175 4.290708 + 28 C 3.666856 5.135029 4.799523 4.340984 4.685328 + 29 N 3.494982 4.147330 4.244959 4.594715 5.177244 + 30 C 5.705084 4.273673 6.322657 8.159949 8.914318 + 31 H 7.360932 4.826338 6.437342 8.763719 9.719424 + 32 H 7.696149 5.010084 5.636861 7.941456 8.992998 + 33 H 6.412161 4.465278 4.150211 5.930116 6.954185 + 34 H 5.813890 4.896088 3.745314 4.561077 5.478991 + 35 H 6.046513 6.429228 4.856648 4.108884 4.621325 + 36 H 5.096372 6.744458 5.671252 4.293231 4.355186 + 37 C 3.650237 5.905027 5.860681 5.115029 5.194010 + 38 H 5.458091 4.729635 6.670381 8.187611 8.845403 + 39 H 5.369990 3.814058 6.104306 8.011041 8.740183 + 40 H 6.799694 5.184728 7.236943 9.185291 9.969519 + 41 H 2.853737 5.610565 5.611333 4.713056 4.670875 + 42 H 3.985774 6.048860 6.408043 6.018525 6.168110 + 43 H 4.558208 6.927745 6.652693 5.552255 5.482429 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.776139 0.000000 + 13 H 3.655738 3.306552 0.000000 + 14 H 5.446044 5.258830 2.477003 0.000000 + 15 I 6.803680 6.933416 5.168990 3.100809 0.000000 + 16 Br 8.511944 7.754470 5.906131 4.077245 4.059873 + 17 Ni 6.738688 5.958136 4.953017 3.715284 3.579792 + 18 N 6.639339 6.017745 5.936735 5.025344 4.060205 + 19 C 7.639198 7.190554 7.097455 5.939386 4.267731 + 20 C 8.017753 7.642242 8.050928 7.125796 5.376688 + 21 C 7.434701 6.996556 7.968332 7.472249 6.145819 + 22 C 6.352989 5.730440 6.901869 6.723910 5.975995 + 23 C 5.923336 5.176000 5.802995 5.468406 4.989607 + 24 C 5.148694 4.075477 4.802728 4.940543 5.342685 + 25 C 4.720463 3.423751 5.059872 5.800410 6.538258 + 26 C 4.613286 2.976086 4.657980 5.836819 7.192528 + 27 C 4.936540 3.295603 3.912673 5.021253 6.796478 + 28 C 5.328453 3.963136 3.595158 4.010389 5.637204 + 29 N 5.428417 4.306427 4.109874 3.988753 4.830146 + 30 C 8.600428 8.234137 7.591036 5.979347 3.848175 + 31 H 8.962987 8.680226 9.018030 7.940512 5.872028 + 32 H 8.010808 7.639705 8.889381 8.499907 7.108292 + 33 H 6.116143 5.426044 7.109110 7.290602 6.841441 + 34 H 4.916562 3.803037 5.904076 6.685712 7.144371 + 35 H 4.740156 3.062728 5.285686 6.749554 8.201806 + 36 H 5.297186 3.607652 4.053448 5.438561 7.566201 + 37 C 6.172325 4.931699 3.525023 3.570010 5.634343 + 38 H 8.751967 8.248127 7.298150 5.562344 3.774657 + 39 H 8.381108 8.229121 7.389899 5.638135 3.084721 + 40 H 9.590339 9.224792 8.686610 7.055625 4.793800 + 41 H 5.760719 4.760901 2.665183 2.634488 5.111633 + 42 H 7.037878 5.871521 4.339507 3.757269 5.386153 + 43 H 6.643048 5.266211 3.999746 4.415977 6.694164 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.314156 0.000000 + 18 N 4.061998 1.973672 0.000000 + 19 C 4.611901 2.966008 1.345320 0.000000 + 20 C 5.990280 4.257320 2.383351 1.399223 0.000000 + 21 C 6.753563 4.732839 2.774291 2.413102 1.389614 + 22 C 6.364191 4.148261 2.396644 2.758607 2.394543 + 23 C 5.073642 2.804592 1.349264 2.335577 2.734602 + 24 C 5.023444 2.810376 2.383671 3.642389 4.206466 + 25 C 6.291211 4.159610 3.690016 4.851536 5.154279 + 26 C 6.610773 4.747487 4.773646 6.030339 6.471269 + 27 C 5.784680 4.273248 4.874490 6.208515 6.916973 + 28 C 4.397031 2.980094 3.952188 5.286276 6.204325 + 29 N 3.940606 1.984265 2.611972 3.951294 4.870231 + 30 C 4.113661 3.219555 2.435497 1.491956 2.520303 + 31 H 6.608880 5.115193 3.361758 2.154834 1.091607 + 32 H 7.825708 5.822065 3.866571 3.408862 2.161450 + 33 H 7.213367 4.954795 3.380199 3.848011 3.388675 + 34 H 7.180075 4.965285 4.101283 5.071617 5.075935 + 35 H 7.680598 5.838279 5.771325 6.983695 7.298209 + 36 H 6.362904 5.132349 5.918596 7.256804 7.998725 + 37 C 3.795441 3.225291 4.766778 6.019460 7.128977 + 38 H 3.103531 2.661984 2.589772 2.147185 3.381182 + 39 H 4.369681 3.574760 2.939014 2.134805 3.054939 + 40 H 4.892538 4.209258 3.313321 2.147344 2.670744 + 41 H 3.889697 3.458727 5.053178 6.269172 7.428043 + 42 H 2.841381 2.730806 4.491785 5.627387 6.826378 + 43 H 4.619205 4.260225 5.756391 7.018989 8.085706 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390066 0.000000 + 23 C 2.396797 1.394646 0.000000 + 24 C 3.776570 2.525776 1.476199 0.000000 + 25 C 4.393559 3.007188 2.527500 1.395214 0.000000 + 26 C 5.770955 4.389177 3.775771 2.395159 1.389462 + 27 C 6.466333 5.146704 4.203908 2.732714 2.394897 + 28 C 6.022759 4.842945 3.638499 2.333578 2.758942 + 29 N 4.766983 3.682233 2.379312 1.346571 2.395675 + 30 C 3.789744 4.250183 3.687828 4.809931 6.123881 + 31 H 2.163365 3.393497 3.825578 5.295752 6.234074 + 32 H 1.092534 2.159340 3.394107 4.676883 5.077568 + 33 H 2.157384 1.089812 2.164973 2.776903 2.712752 + 34 H 4.070455 2.718904 2.781298 2.166169 1.089591 + 35 H 6.458039 5.074168 4.677068 3.392757 2.158503 + 36 H 7.550873 6.224821 5.292604 3.823426 3.393661 + 37 C 7.170768 6.110034 4.801099 3.683198 4.249570 + 38 H 4.525954 4.745037 3.920191 4.781830 6.153662 + 39 H 4.284317 4.732705 4.156949 5.224166 6.531906 + 40 H 4.039395 4.773498 4.451082 5.674607 6.935903 + 41 H 7.534443 6.509015 5.178134 4.132322 4.737430 + 42 H 7.046841 6.136504 4.786132 3.922822 4.739749 + 43 H 8.049423 6.929319 5.683095 4.456656 4.774222 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.389921 0.000000 + 28 C 2.412603 1.398639 0.000000 + 29 N 2.772133 2.381748 1.344775 0.000000 + 30 C 7.186249 7.142785 6.028899 4.774123 0.000000 + 31 H 7.557723 7.999720 7.252658 5.914377 2.727154 + 32 H 6.455949 7.290146 6.973194 5.762676 4.678887 + 33 H 4.058706 5.062116 5.059158 4.091204 5.339360 + 34 H 2.157345 3.389224 3.848273 3.379193 6.466918 + 35 H 1.092365 2.161235 3.408060 3.864358 8.199897 + 36 H 2.163880 1.091483 2.154096 3.360118 8.127891 + 37 C 3.790185 2.521498 1.491062 2.432317 6.444712 + 38 H 7.060276 6.821003 5.600149 4.461960 1.100667 + 39 H 7.575844 7.503361 6.368878 5.145513 1.101949 + 40 H 8.050143 8.070806 6.990136 5.728853 1.098063 + 41 H 4.315785 3.097679 2.135734 2.900722 6.594407 + 42 H 4.510836 3.363428 2.145308 2.603656 5.862430 + 43 H 4.030864 2.656436 2.147394 3.324358 7.468801 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506743 0.000000 + 33 H 4.305561 2.494752 0.000000 + 34 H 6.106472 4.551470 2.060180 0.000000 + 35 H 8.370993 7.017908 4.539087 2.494800 0.000000 + 36 H 9.078562 8.360159 6.090062 4.306100 2.506880 + 37 C 8.112748 8.180985 6.450956 5.338597 4.679712 + 38 H 3.709344 5.485563 5.805543 6.656915 8.114802 + 39 H 3.186232 5.142733 5.803237 6.881316 8.593400 + 40 H 2.457477 4.753830 5.846545 7.184562 9.034220 + 41 H 8.390912 8.563214 6.888601 5.804810 5.186036 + 42 H 7.739407 8.089489 6.623112 5.801184 5.465854 + 43 H 9.081140 9.024594 7.162382 5.848824 4.741216 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.729859 0.000000 + 38 H 7.733573 5.804369 0.000000 + 39 H 8.474939 6.723178 1.767646 0.000000 + 40 H 9.064005 7.416648 1.800064 1.781792 0.000000 + 41 H 3.256657 1.101544 5.985032 6.693146 7.625869 + 42 H 3.683156 1.100501 5.094636 6.209399 6.777367 + 43 H 2.429488 1.098246 6.794341 7.792731 8.409216 + 41 42 43 + 41 H 0.000000 + 42 H 1.760690 0.000000 + 43 H 1.782757 1.803437 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1727480 0.1333843 0.1284232 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3605.6397878190 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3605.5691109689 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24424 LenP2D= 63423. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.27D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.009547 0.002758 0.009602 + Rot= 0.999999 -0.000884 0.000873 -0.000350 Ang= -0.15 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7846 S= 0.5172 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25168407 A.U. after 23 cycles + NFock= 23 Conv=0.49D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7842 S= 0.5170 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7842, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.96127603D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24424 LenP2D= 63423. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.004751531 -0.001291936 -0.000814472 + 2 6 -0.000782934 0.000808971 -0.000971179 + 3 6 0.001869207 0.000079907 0.000258425 + 4 6 0.000405971 -0.000079441 -0.000009432 + 5 6 0.001788005 0.000442623 -0.000229081 + 6 6 -0.001484755 -0.000830759 0.000038533 + 7 1 0.000002807 -0.000365874 -0.000447071 + 8 1 0.000312018 0.000119062 -0.000357875 + 9 6 -0.000112037 0.000359645 0.000286968 + 10 1 0.000047816 0.000482285 0.000365159 + 11 1 0.000252305 0.000302356 0.000518677 + 12 1 -0.000506092 0.000112885 0.000098102 + 13 1 0.000401159 -0.000595529 0.000092525 + 14 1 -0.000014787 -0.000269317 -0.000663686 + 15 53 0.002630811 -0.000156488 -0.000349612 + 16 35 0.001617850 0.001558948 -0.001254886 + 17 28 -0.002289037 -0.001966123 0.002538077 + 18 7 -0.000241359 0.000959599 0.000159569 + 19 6 0.000095594 0.000796762 -0.000067069 + 20 6 -0.000150334 -0.000423174 0.000115621 + 21 6 0.000076007 0.000037106 -0.000287495 + 22 6 -0.000000745 -0.000364821 0.000195376 + 23 6 0.000440643 0.000902848 -0.000056203 + 24 6 0.000327492 0.000446866 0.000289063 + 25 6 -0.000200706 -0.000123707 0.000176840 + 26 6 -0.000026247 -0.000059584 -0.000229885 + 27 6 -0.000261766 -0.000211479 -0.000015161 + 28 6 0.000136794 0.000381432 0.000141801 + 29 7 0.000738801 0.000201639 0.000642483 + 30 6 0.000042296 0.000097440 0.000214247 + 31 1 0.000112886 -0.000289180 -0.000147909 + 32 1 -0.000032214 -0.000630825 -0.000409943 + 33 1 -0.000190639 -0.000241783 -0.000181292 + 34 1 -0.000039964 -0.000120766 -0.000006603 + 35 1 0.000020484 -0.000402605 -0.000426750 + 36 1 -0.000023441 -0.000230570 -0.000397597 + 37 6 -0.000030530 -0.000134210 0.000129786 + 38 1 -0.000186105 0.000191706 0.000349392 + 39 1 0.000122063 0.000132541 0.000304920 + 40 1 -0.000098365 0.000108316 0.000151504 + 41 1 -0.000143910 0.000393589 0.000106667 + 42 1 0.000160666 0.000020941 0.000350823 + 43 1 -0.000034178 -0.000149293 -0.000201359 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004751531 RMS 0.000770375 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 12 Step number 1 out of a maximum of 40 + Point Number: 12 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.29132 + NET REACTION COORDINATE UP TO THIS POINT = 3.50345 + # OF POINTS ALONG THE PATH = 12 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.122797 -1.948332 -1.203560 + 2 6 0 -0.401266 -1.045579 -1.992159 + 3 6 0 0.992168 -1.082196 -1.982439 + 4 6 0 1.693447 -2.010757 -1.202369 + 5 6 0 0.951800 -2.865599 -0.380787 + 6 6 0 -0.444686 -2.839620 -0.368812 + 7 1 0 -0.927204 -0.329286 -2.625380 + 8 1 0 1.545539 -0.391707 -2.625019 + 9 6 0 3.189855 -2.095638 -1.267696 + 10 1 0 3.552937 -3.055946 -0.874735 + 11 1 0 3.545254 -1.999906 -2.304974 + 12 1 0 3.665338 -1.292462 -0.681185 + 13 1 0 1.475085 -3.590263 0.249726 + 14 1 0 -1.005065 -3.520250 0.274725 + 15 53 0 -3.186235 -2.028051 -1.337184 + 16 35 0 -3.315438 -1.056537 2.652361 + 17 28 0 -1.788704 0.016342 1.340425 + 18 7 0 -1.610125 1.502022 0.037839 + 19 6 0 -2.627075 2.162103 -0.544807 + 20 6 0 -2.384591 3.300841 -1.320638 + 21 6 0 -1.081451 3.747162 -1.504879 + 22 6 0 -0.039673 3.044699 -0.909994 + 23 6 0 -0.340374 1.923723 -0.137086 + 24 6 0 0.679293 1.151541 0.599951 + 25 6 0 2.044268 1.433691 0.542388 + 26 6 0 2.911539 0.698443 1.341128 + 27 6 0 2.392874 -0.299610 2.157749 + 28 6 0 1.017597 -0.553560 2.156500 + 29 7 0 0.190404 0.173530 1.385785 + 30 6 0 -4.010610 1.639879 -0.346316 + 31 1 0 -3.227386 3.833875 -1.764605 + 32 1 0 -0.878194 4.644416 -2.094513 + 33 1 0 0.989716 3.382955 -1.024439 + 34 1 0 2.424091 2.225323 -0.102751 + 35 1 0 3.983046 0.912416 1.336323 + 36 1 0 3.043645 -0.885324 2.809623 + 37 6 0 0.422574 -1.626130 3.004608 + 38 1 0 -4.105066 1.131014 0.624860 + 39 1 0 -4.239052 0.890617 -1.121257 + 40 1 0 -4.753290 2.445525 -0.420440 + 41 1 0 0.267269 -2.535881 2.402925 + 42 1 0 -0.570675 -1.329384 3.374373 + 43 1 0 1.081220 -1.878100 3.846736 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.399092 0.000000 + 3 C 2.414523 1.393949 0.000000 + 4 C 2.816936 2.437859 1.400902 0.000000 + 5 C 2.412941 2.782045 2.397382 1.398497 0.000000 + 6 C 1.396794 2.419860 2.785117 2.439968 1.396779 + 7 H 2.163594 1.091171 2.159684 3.423465 3.873207 + 8 H 3.400536 2.148979 1.093574 2.160354 3.392527 + 9 C 4.315644 3.810987 2.523440 1.500236 2.527516 + 10 H 4.816370 4.574487 3.417635 2.158116 2.654455 + 11 H 4.796507 4.072299 2.732119 2.155237 3.343341 + 12 H 4.860996 4.279822 2.980489 2.162391 3.150919 + 13 H 3.399554 3.875842 3.392074 2.156641 1.093852 + 14 H 2.161045 3.409887 3.876575 3.426711 2.165083 + 15 I 2.069296 3.024946 4.332441 4.881575 4.328916 + 16 Br 4.524501 5.483073 6.327519 6.392059 5.539135 + 17 Ni 3.282566 3.762814 4.470062 4.764484 4.333418 + 18 N 3.699122 3.474551 4.187079 4.979088 5.080829 + 19 C 4.426340 4.163926 5.068647 6.042521 6.173575 + 20 C 5.399967 4.824509 5.572386 6.697570 7.073881 + 21 C 5.703609 4.865230 5.277372 6.398844 7.009015 + 22 C 5.117588 4.246435 4.387037 5.352273 6.016203 + 23 C 4.091744 3.501680 3.770483 4.555369 4.966559 + 24 C 4.013652 3.565667 3.428733 3.778491 4.144095 + 25 C 4.951436 4.307127 3.716362 3.877044 4.530963 + 26 C 5.454973 5.012694 4.230929 3.910613 4.416782 + 27 C 5.135819 5.058204 4.440222 3.835051 3.886536 + 28 C 4.220981 4.412100 4.172639 3.723197 3.433319 + 29 N 3.596040 3.639616 3.683015 3.705238 3.596777 + 30 C 4.685039 4.790391 5.925738 6.826143 6.702688 + 31 H 6.178834 5.643386 6.482271 7.660968 8.016452 + 32 H 6.657173 5.710865 6.025354 7.190312 7.917453 + 33 H 5.737371 4.741649 4.566765 5.442336 6.281731 + 34 H 5.586734 4.717130 4.064888 4.437046 5.306829 + 35 H 6.380010 5.842494 4.892649 4.498018 5.139097 + 36 H 5.881740 5.911870 5.216433 4.380150 4.298375 + 37 C 4.494516 5.097395 5.048855 4.411543 3.643798 + 38 H 4.660410 5.030356 6.138249 6.843409 6.523506 + 39 H 4.216331 4.385878 5.656791 6.604475 6.449992 + 40 H 5.753237 5.796397 6.920617 7.875930 7.794720 + 41 H 3.909506 4.688784 4.676547 3.912529 2.885542 + 42 H 4.652463 5.376700 5.585607 5.151416 4.333487 + 43 H 5.510728 6.081410 5.883933 5.087817 4.343254 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.409794 0.000000 + 8 H 3.878626 2.473531 0.000000 + 9 C 3.817249 4.681183 2.729373 0.000000 + 10 H 4.035312 5.529113 3.767135 1.099290 0.000000 + 11 H 4.513698 4.785030 2.586038 1.100645 1.777882 + 12 H 4.402678 5.079276 3.013867 1.102348 1.777630 + 13 H 2.152109 4.967010 4.301148 2.734394 2.422267 + 14 H 1.091523 4.312647 4.970098 4.691049 4.723581 + 15 I 3.018688 3.106200 5.169703 6.376827 6.832779 + 16 Br 4.533000 5.838417 7.205681 7.665861 7.975752 + 17 Ni 3.589484 4.072990 5.196963 6.004066 6.548207 + 18 N 4.513698 3.303453 4.542602 6.139005 6.947307 + 19 C 5.459947 3.664064 5.316008 7.244833 8.095025 + 20 C 6.509567 4.123608 5.548174 7.758816 8.709868 + 21 C 6.714299 4.230454 5.028522 7.241452 8.255720 + 22 C 5.923017 3.887677 4.154888 6.081190 7.079969 + 23 C 4.770117 3.407642 3.886862 5.467729 6.363890 + 24 C 4.258075 3.895695 3.678645 4.509457 5.304288 + 25 C 5.028555 4.687481 3.689617 4.128551 4.943800 + 26 C 5.167788 5.614745 4.334133 3.832794 4.406459 + 27 C 4.570220 5.822553 4.858120 3.948996 4.259001 + 28 C 3.706959 5.167100 4.813298 4.338413 4.677421 + 29 N 3.544153 4.194200 4.271116 4.602911 5.181321 + 30 C 5.725577 4.310352 6.339607 8.163928 8.918365 + 31 H 7.363911 4.833599 6.432470 8.751401 9.707434 + 32 H 7.692644 5.002193 5.614130 7.915869 8.967628 + 33 H 6.419330 4.474184 4.137496 5.908872 6.931952 + 34 H 5.827034 4.911299 3.739323 4.540286 5.455461 + 35 H 6.048973 6.430200 4.830570 4.056903 4.563077 + 36 H 5.107855 6.753967 5.658914 4.255675 4.306446 + 37 C 3.688450 5.932998 5.871758 5.111836 5.185831 + 38 H 5.491057 4.774447 6.694007 8.198105 8.855757 + 39 H 5.373830 3.836520 6.112867 8.007985 8.737918 + 40 H 6.819053 5.215388 7.251572 9.188773 9.973263 + 41 H 2.877788 5.619579 5.613526 4.712620 4.670025 + 42 H 4.038331 6.092974 6.430420 6.023084 6.167666 + 43 H 4.585167 6.951322 6.656468 5.536342 5.457930 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.775271 0.000000 + 13 H 3.652579 3.308125 0.000000 + 14 H 5.447174 5.262079 2.481264 0.000000 + 15 I 6.800762 6.922101 5.165916 3.095547 0.000000 + 16 Br 8.516703 7.739472 5.928029 4.130480 4.108163 + 17 Ni 6.767961 5.962085 4.984931 3.775883 3.647221 + 18 N 6.658093 6.013040 5.957750 5.064132 4.103197 + 19 C 7.649716 7.179630 7.109761 5.965876 4.300920 + 20 C 8.014356 7.622924 8.052977 7.139717 5.388877 + 21 C 7.421277 6.971965 7.965696 7.482520 6.149092 + 22 C 6.343951 5.708803 6.903779 6.740482 5.984659 + 23 C 5.932345 5.165813 5.818037 5.499841 5.015544 + 24 C 5.155962 4.065825 4.820855 4.976793 5.366993 + 25 C 4.706381 3.399546 5.064556 5.823367 6.547871 + 26 C 4.580038 2.936268 4.652693 5.854432 7.196526 + 27 C 4.912727 3.265650 3.912963 5.046216 6.806506 + 28 C 5.327825 3.950818 3.614781 4.053824 5.661463 + 29 N 5.440639 4.300775 4.136081 4.038268 4.864484 + 30 C 8.612518 8.223803 7.602795 6.003826 3.887817 + 31 H 8.955091 8.658105 9.016018 7.948631 5.877633 + 32 H 7.984873 7.608397 8.879375 8.502421 7.100875 + 33 H 6.094730 5.397805 7.105269 7.302138 6.842176 + 34 H 4.894829 3.774930 5.903041 6.701732 7.147782 + 35 H 4.683196 3.005456 5.267322 6.756980 8.197109 + 36 H 5.258613 3.569034 4.041058 5.455328 7.570551 + 37 C 6.171102 4.920561 3.543299 3.616367 5.660053 + 38 H 8.770063 8.243675 7.319103 5.600613 3.830609 + 39 H 8.387594 8.212118 7.389806 5.644748 3.110253 + 40 H 9.600998 9.214871 8.698994 7.079754 4.827936 + 41 H 5.761664 4.754440 2.684549 2.667781 5.115955 + 42 H 7.045953 5.864531 4.365790 3.820524 5.433972 + 43 H 6.627959 5.246209 4.003138 4.450675 6.716151 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.281044 0.000000 + 18 N 4.036093 1.983902 0.000000 + 19 C 4.588613 2.976786 1.345128 0.000000 + 20 C 5.969752 4.268989 2.383486 1.399084 0.000000 + 21 C 6.734157 4.744995 2.774910 2.413111 1.389719 + 22 C 6.343592 4.158659 2.396781 2.758077 2.394342 + 23 C 5.051136 2.814036 1.349332 2.334965 2.734240 + 24 C 5.004585 2.815669 2.383326 3.641947 4.206606 + 25 C 6.275322 4.163822 3.689692 4.851188 5.154794 + 26 C 6.601101 4.749479 4.773861 6.031194 6.473520 + 27 C 5.779482 4.272405 4.874823 6.209971 6.920014 + 28 C 4.390223 2.977599 3.952097 5.287298 6.206591 + 29 N 3.925329 1.985858 2.612232 3.952189 4.871898 + 30 C 4.092186 3.227667 2.434935 1.492074 2.520324 + 31 H 6.590408 5.126848 3.361826 2.154786 1.091575 + 32 H 7.808575 5.834972 3.867465 3.409113 2.161783 + 33 H 7.194603 4.964502 3.380165 3.847299 3.388277 + 34 H 7.162642 4.970915 4.100955 5.070867 5.075767 + 35 H 7.673109 5.840896 5.772111 6.985276 7.301426 + 36 H 6.363331 5.130608 5.919441 7.259207 8.003048 + 37 C 3.797532 3.218225 4.766438 6.020749 7.131828 + 38 H 3.085393 2.668344 2.589783 2.148423 3.384250 + 39 H 4.345649 3.581681 2.937444 2.132473 3.047615 + 40 H 4.875855 4.217860 3.313563 2.148624 2.674445 + 41 H 3.884130 3.445254 5.042113 6.255989 7.413811 + 42 H 2.851222 2.726081 4.497752 5.637307 6.839035 + 43 H 4.629481 4.255229 5.759884 7.025691 8.095370 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390196 0.000000 + 23 C 2.396869 1.394416 0.000000 + 24 C 3.777271 2.526043 1.476215 0.000000 + 25 C 4.394721 3.007918 2.527515 1.395019 0.000000 + 26 C 5.773943 4.391142 3.776423 2.395321 1.389509 + 27 C 6.470096 5.149052 4.204774 2.732935 2.394838 + 28 C 6.025605 4.844448 3.638895 2.333381 2.758364 + 29 N 4.769109 3.683361 2.379924 1.346497 2.395023 + 30 C 3.789839 4.249658 3.687136 4.809271 6.123222 + 31 H 2.163334 3.393328 3.825223 5.296053 6.234856 + 32 H 1.092724 2.159930 3.394545 4.678256 5.079644 + 33 H 2.157129 1.089567 2.164692 2.777447 2.714159 + 34 H 4.070723 2.719035 2.781081 2.165899 1.089565 + 35 H 6.461993 5.076893 4.678210 3.393260 2.158917 + 36 H 7.555877 6.227960 5.293905 3.823824 3.393661 + 37 C 7.174248 6.111827 4.801437 3.682898 4.249108 + 38 H 4.530151 4.748199 3.921971 4.784468 6.157331 + 39 H 4.275215 4.724351 4.151577 5.217352 6.522480 + 40 H 4.043843 4.776700 4.452684 5.677020 6.939570 + 41 H 7.521077 6.497116 5.168071 4.125235 4.730414 + 42 H 7.059696 6.145760 4.792295 3.926172 4.742641 + 43 H 8.059808 6.936630 5.687322 4.458911 4.776414 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.389962 0.000000 + 28 C 2.412335 1.398527 0.000000 + 29 N 2.771661 2.381316 1.344214 0.000000 + 30 C 7.186788 7.143988 6.029770 4.774816 0.000000 + 31 H 7.560616 8.003617 7.255655 5.916449 2.727380 + 32 H 6.460373 7.295548 6.977398 5.765691 4.679259 + 33 H 4.061517 5.065221 5.061156 4.092492 5.338673 + 34 H 2.157257 3.389118 3.847678 3.378602 6.465868 + 35 H 1.092673 2.161573 3.408176 3.864264 8.201160 + 36 H 2.163850 1.091560 2.154416 3.359981 8.130136 + 37 C 3.790218 2.521687 1.491223 2.431721 6.445823 + 38 H 7.066322 6.827859 5.605836 4.466189 1.100477 + 39 H 7.565132 7.493395 6.360951 5.139995 1.101868 + 40 H 8.056365 8.077777 6.995589 5.732758 1.098241 + 41 H 4.310502 3.095031 2.133849 2.895063 6.579935 + 42 H 4.513533 3.365001 2.146562 2.606237 5.873091 + 43 H 4.033201 2.657958 2.148337 3.325510 7.475600 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506894 0.000000 + 33 H 4.305244 2.495081 0.000000 + 34 H 6.106422 4.552386 2.060838 0.000000 + 35 H 8.375023 7.023540 4.542773 2.494995 0.000000 + 36 H 9.084065 8.367162 6.094002 4.306030 2.506981 + 37 C 8.116604 8.186134 6.453356 5.338112 4.680209 + 38 H 3.712859 5.491055 5.809323 6.660092 8.122286 + 39 H 3.178071 5.131628 5.793198 6.871410 8.581555 + 40 H 2.462251 4.759623 5.850275 7.187782 9.042135 + 41 H 8.375841 8.549602 6.877599 5.796495 5.180289 + 42 H 7.754125 8.104910 6.632534 5.804736 5.469524 + 43 H 9.092738 9.037752 7.170455 5.851481 4.744444 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.730719 0.000000 + 38 H 7.742279 5.810729 0.000000 + 39 H 8.464246 6.714726 1.767673 0.000000 + 40 H 9.073040 7.422864 1.800218 1.781383 0.000000 + 41 H 3.255458 1.101720 5.977035 6.668408 7.615235 + 42 H 3.685029 1.100604 5.109334 6.212574 6.792997 + 43 H 2.431526 1.098400 6.806821 7.787942 8.422828 + 41 42 43 + 41 H 0.000000 + 42 H 1.761106 0.000000 + 43 H 1.783194 1.803600 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1709136 0.1333065 0.1277333 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3600.0246042948 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3599.9543189257 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24417 LenP2D= 63364. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.32D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.002541 0.005619 0.002437 + Rot= 1.000000 0.000148 0.000857 -0.000093 Ang= 0.10 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7842 S= 0.5170 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25233198 A.U. after 26 cycles + NFock= 26 Conv=0.46D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7836 S= 0.5167 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7836, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.95788835D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24417 LenP2D= 63364. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.006013097 0.000949448 0.000006676 + 2 6 0.001019201 -0.001699257 0.000859434 + 3 6 -0.002613571 -0.000577200 -0.000127394 + 4 6 -0.000218020 0.000107854 0.000049368 + 5 6 -0.002828808 -0.000112962 -0.000684914 + 6 6 0.001692161 0.000571784 -0.001355790 + 7 1 0.000018537 -0.000109309 -0.000465656 + 8 1 -0.000000550 0.000283192 0.000056895 + 9 6 0.000121996 0.000365896 0.000401193 + 10 1 0.000101249 0.000363080 0.000375276 + 11 1 0.000174198 0.000253515 0.000367683 + 12 1 -0.000175774 0.000289203 0.000242720 + 13 1 -0.000152600 0.000003372 0.000027968 + 14 1 0.000000044 -0.000408315 -0.000440251 + 15 53 -0.003123257 -0.000348725 -0.000630043 + 16 35 -0.001891793 -0.000966085 0.001469325 + 17 28 0.001652280 0.001597856 -0.001335029 + 18 7 0.000013256 0.000160802 0.000326098 + 19 6 0.000037622 0.000220033 0.000165663 + 20 6 -0.000023011 -0.000172990 -0.000041675 + 21 6 -0.000013945 -0.000112024 -0.000189283 + 22 6 -0.000068301 -0.000150718 -0.000020954 + 23 6 0.000059666 0.000310521 0.000196121 + 24 6 0.000355218 0.000245186 0.000074558 + 25 6 -0.000007370 -0.000104490 0.000046494 + 26 6 0.000099644 -0.000021530 -0.000186521 + 27 6 -0.000079629 -0.000254919 -0.000049719 + 28 6 0.000379853 -0.000104968 0.000156979 + 29 7 -0.000182155 0.000321152 0.000377376 + 30 6 -0.000055430 0.000257351 0.000231826 + 31 1 0.000072456 -0.000270687 -0.000123424 + 32 1 -0.000052293 -0.000651669 -0.000165725 + 33 1 -0.000011971 -0.000169102 -0.000128377 + 34 1 -0.000036813 -0.000037746 0.000046860 + 35 1 -0.000231449 -0.000297812 -0.000275139 + 36 1 -0.000104944 -0.000132069 -0.000321456 + 37 6 -0.000003568 -0.000158088 0.000214571 + 38 1 -0.000033946 0.000209259 0.000347123 + 39 1 0.000023584 -0.000076087 0.000269917 + 40 1 0.000016901 0.000084982 0.000114504 + 41 1 -0.000229040 0.000374743 0.000155411 + 42 1 0.000348906 0.000060652 0.000250741 + 43 1 -0.000061633 -0.000093126 -0.000289430 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006013097 RMS 0.000841417 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 13 Step number 1 out of a maximum of 40 + Point Number: 13 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.28850 + NET REACTION COORDINATE UP TO THIS POINT = 3.79195 + # OF POINTS ALONG THE PATH = 13 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.108856 -1.949279 -1.215659 + 2 6 0 -0.396199 -1.053549 -2.008292 + 3 6 0 0.992942 -1.089498 -1.996414 + 4 6 0 1.694470 -2.012332 -1.209947 + 5 6 0 0.948947 -2.877891 -0.401712 + 6 6 0 -0.441996 -2.851129 -0.392702 + 7 1 0 -0.922049 -0.340235 -2.645600 + 8 1 0 1.548355 -0.391090 -2.630936 + 9 6 0 3.194427 -2.077389 -1.250207 + 10 1 0 3.564992 -3.030841 -0.846671 + 11 1 0 3.566557 -1.980444 -2.281936 + 12 1 0 3.648648 -1.264709 -0.657835 + 13 1 0 1.470965 -3.601164 0.232699 + 14 1 0 -1.005257 -3.538546 0.241721 + 15 53 0 -3.196559 -2.035574 -1.357608 + 16 35 0 -3.337222 -1.050541 2.659408 + 17 28 0 -1.788707 0.038070 1.361582 + 18 7 0 -1.612014 1.517071 0.060960 + 19 6 0 -2.629043 2.168728 -0.530539 + 20 6 0 -2.385101 3.294070 -1.326051 + 21 6 0 -1.081494 3.734636 -1.518747 + 22 6 0 -0.039788 3.040809 -0.913392 + 23 6 0 -0.341564 1.932952 -0.122513 + 24 6 0 0.678243 1.161115 0.614539 + 25 6 0 2.044412 1.432656 0.545093 + 26 6 0 2.913111 0.687575 1.333165 + 27 6 0 2.394603 -0.309470 2.151115 + 28 6 0 1.017100 -0.550467 2.164562 + 29 7 0 0.188212 0.187658 1.405567 + 30 6 0 -4.012410 1.648752 -0.326914 + 31 1 0 -3.227141 3.819521 -1.780304 + 32 1 0 -0.877131 4.619820 -2.125593 + 33 1 0 0.990259 3.373667 -1.036801 + 34 1 0 2.424085 2.222735 -0.101803 + 35 1 0 3.986205 0.891433 1.316933 + 36 1 0 3.047161 -0.904574 2.792349 + 37 6 0 0.420653 -1.622714 3.011828 + 38 1 0 -4.108590 1.150706 0.649531 + 39 1 0 -4.237579 0.889724 -1.093400 + 40 1 0 -4.755475 2.452783 -0.413020 + 41 1 0 0.245444 -2.524533 2.402858 + 42 1 0 -0.563831 -1.317743 3.398547 + 43 1 0 1.088216 -1.890768 3.842139 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.392293 0.000000 + 3 C 2.401324 1.389657 0.000000 + 4 C 2.804041 2.434649 1.400819 0.000000 + 5 C 2.399872 2.778262 2.396531 1.399372 0.000000 + 6 C 1.391148 2.417338 2.781058 2.436382 1.391230 + 7 H 2.160706 1.091557 2.156392 3.420991 3.869801 + 8 H 3.389946 2.146585 1.094932 2.160784 3.393069 + 9 C 4.305328 3.809926 2.525726 1.501907 2.530401 + 10 H 4.811527 4.577126 3.421427 2.160598 2.658021 + 11 H 4.795561 4.078903 2.738394 2.157519 3.345526 + 12 H 4.838765 4.269556 2.979138 2.163927 3.155367 + 13 H 3.388502 3.872813 3.392037 2.157676 1.094579 + 14 H 2.158810 3.407157 3.872968 3.424207 2.160876 + 15 I 2.094302 3.038056 4.342241 4.893312 4.336872 + 16 Br 4.559549 5.516978 6.358342 6.419881 5.575025 + 17 Ni 3.324745 3.806148 4.503900 4.790557 4.371131 + 18 N 3.728070 3.516831 4.220519 5.000473 5.107669 + 19 C 4.442785 4.189561 5.087593 6.052737 6.187647 + 20 C 5.397564 4.829386 5.574605 6.694347 7.075548 + 21 C 5.692055 4.861687 5.272923 6.389755 7.006852 + 22 C 5.112265 4.253188 4.393052 5.350685 6.022494 + 23 C 4.105535 3.532468 3.798370 4.570909 4.988746 + 24 C 4.027145 3.596999 3.461411 3.798978 4.173682 + 25 C 4.947811 4.319441 3.731770 3.882083 4.547230 + 26 C 5.442952 5.014816 4.234517 3.904101 4.424962 + 27 C 5.128193 5.063882 4.446919 3.832318 3.899184 + 28 C 4.231107 4.434323 4.195815 3.739411 3.465157 + 29 N 3.622115 3.679208 3.721853 3.734927 3.639034 + 30 C 4.708112 4.817307 5.944644 6.837526 6.716484 + 31 H 6.171305 5.640304 6.477212 7.652324 8.012213 + 32 H 6.635867 5.694925 6.009173 7.171957 7.907085 + 33 H 5.724686 4.739863 4.565162 5.434600 6.283871 + 34 H 5.579252 4.724694 4.075366 4.438030 5.318117 + 35 H 6.359506 5.834855 4.884872 4.479846 5.136777 + 36 H 5.867539 5.909744 5.214044 4.367525 4.300989 + 37 C 4.507515 5.117890 5.068956 4.426940 3.675162 + 38 H 4.699707 5.069972 6.168076 6.865710 6.550831 + 39 H 4.226558 4.401084 5.664901 6.604901 6.447744 + 40 H 5.772365 5.817434 6.935357 7.885057 7.807473 + 41 H 3.906240 4.694011 4.687395 3.926116 2.912969 + 42 H 4.689007 5.415885 5.619719 5.178860 4.377731 + 43 H 5.514696 6.093600 5.894048 5.089783 4.359366 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.407431 0.000000 + 8 H 3.875949 2.470970 0.000000 + 9 C 3.815437 4.680833 2.731222 0.000000 + 10 H 4.036625 5.532544 3.770772 1.099650 0.000000 + 11 H 4.516171 4.792715 2.592487 1.101065 1.778574 + 12 H 4.395497 5.069234 3.011241 1.103481 1.778168 + 13 H 2.147813 4.964350 4.302438 2.737009 2.423892 + 14 H 1.091924 4.309610 4.967854 4.690221 4.725414 + 15 I 3.030477 3.115525 5.180724 6.392025 6.853480 + 16 Br 4.576005 5.872027 7.231285 7.681273 7.990916 + 17 Ni 3.638491 4.117247 5.221146 6.010677 6.554136 + 18 N 4.544878 3.354266 4.568951 6.143385 6.950446 + 19 C 5.477330 3.698947 5.330571 7.242944 8.093302 + 20 C 6.512316 4.133993 5.545737 7.745286 8.697006 + 21 C 6.711872 4.230814 5.017438 7.220475 8.234877 + 22 C 5.928560 3.900050 4.153323 6.063790 7.061433 + 23 C 4.792756 3.445331 3.907064 5.464226 6.358053 + 24 C 4.285740 3.929821 3.701290 4.505149 5.295371 + 25 C 5.041081 4.703568 3.695847 4.106831 4.916501 + 26 C 5.172793 5.620980 4.328993 3.794467 4.359273 + 27 C 4.580101 5.831775 4.857038 3.915897 4.214546 + 28 C 3.736523 5.190584 4.827467 4.328152 4.659564 + 29 N 3.586804 4.233593 4.298639 4.606615 5.180150 + 30 C 5.744659 4.345424 6.355437 8.165482 8.921086 + 31 H 7.360709 4.833814 6.423253 8.734477 9.691863 + 32 H 7.681622 4.987441 5.589952 7.886475 8.938720 + 33 H 6.419837 4.476407 4.126273 5.883699 6.905297 + 34 H 5.834649 4.923040 3.741056 4.517004 5.427390 + 35 H 6.044715 6.427256 4.813901 4.003876 4.499204 + 36 H 5.109583 6.756063 5.649965 4.211821 4.246366 + 37 C 3.720751 5.954334 5.884675 5.105438 5.172785 + 38 H 5.526739 4.820253 6.718603 8.207537 8.866105 + 39 H 5.375073 3.861977 6.122216 8.003940 8.735664 + 40 H 6.836519 5.242186 7.262577 9.188269 9.974385 + 41 H 2.897308 5.623266 5.620342 4.716070 4.672813 + 42 H 4.091416 6.133152 6.455593 6.025984 6.164719 + 43 H 4.604098 6.966783 6.660440 5.513886 5.423940 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.776716 0.000000 + 13 H 3.652620 3.315776 0.000000 + 14 H 5.449589 5.257220 2.477030 0.000000 + 15 I 6.826212 6.923928 5.173580 3.101384 0.000000 + 16 Br 8.540713 7.736430 5.959300 4.180124 4.138416 + 17 Ni 6.784430 5.944755 5.014366 3.828847 3.698113 + 18 N 6.673783 5.994125 5.977506 5.095104 4.140580 + 19 C 7.659536 7.156403 7.119288 5.983815 4.322300 + 20 C 8.009772 7.591779 8.052527 7.144684 5.391156 + 21 C 7.406009 6.936055 7.962196 7.483597 6.147746 + 22 C 6.331795 5.675153 6.907366 6.749395 5.994347 + 23 C 5.937271 5.141342 5.834199 5.523626 5.042385 + 24 C 5.157647 4.040651 4.842882 5.005994 5.396506 + 25 C 4.685965 3.361010 5.076000 5.839980 6.566328 + 26 C 4.540295 2.883836 4.656618 5.865574 7.209984 + 27 C 4.880325 3.221073 3.920290 5.062782 6.822878 + 28 C 5.321270 3.924425 3.639346 4.088503 5.689125 + 29 N 5.450831 4.282711 4.168482 4.082095 4.902507 + 30 C 8.627510 8.203022 7.611977 6.022821 3.911803 + 31 H 8.946818 8.624721 9.010602 7.947736 5.870413 + 32 H 7.958284 7.567342 8.869028 8.495853 7.089698 + 33 H 6.070764 5.359588 7.105700 7.307215 6.847792 + 34 H 4.870825 3.737779 5.910848 6.713475 7.162533 + 35 H 4.623380 2.943230 5.261693 6.759844 8.204428 + 36 H 5.213026 3.520689 4.038291 5.464943 7.581909 + 37 C 6.168357 4.900464 3.569450 3.657475 5.687411 + 38 H 8.792354 8.229106 7.340671 5.637913 3.874633 + 39 H 8.399704 8.186811 7.383365 5.642697 3.116232 + 40 H 9.612625 9.192875 8.708374 7.098510 4.844359 + 41 H 5.768286 4.747293 2.714889 2.694993 5.121286 + 42 H 7.054585 5.848249 4.401931 3.884890 5.483388 + 43 H 6.607156 5.215124 4.012481 4.478929 6.739260 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.295065 0.000000 + 18 N 4.039914 1.977443 0.000000 + 19 C 4.587045 2.970857 1.344945 0.000000 + 20 C 5.972107 4.263870 2.383104 1.399550 0.000000 + 21 C 6.741157 4.739308 2.773899 2.413198 1.389467 + 22 C 6.354299 4.153392 2.396463 2.758866 2.394769 + 23 C 5.061055 2.808440 1.349319 2.335516 2.734444 + 24 C 5.019648 2.811609 2.382946 3.642064 4.207073 + 25 C 6.292741 4.159847 3.689304 4.851801 5.156222 + 26 C 6.621679 4.746553 4.773189 6.031806 6.475824 + 27 C 5.801842 4.271327 4.874216 6.210456 6.922554 + 28 C 4.410790 2.977198 3.951215 5.286961 6.208045 + 29 N 3.941312 1.983059 2.610771 3.950959 4.871701 + 30 C 4.081689 3.223379 2.435095 1.491825 2.520611 + 31 H 6.590954 5.122491 3.361572 2.155168 1.091548 + 32 H 7.816730 5.829561 3.866279 3.408994 2.161216 + 33 H 7.208514 4.959950 3.379920 3.848055 3.388666 + 34 H 7.178529 4.966072 4.100555 5.071571 5.076890 + 35 H 7.694549 5.837794 5.771391 6.986140 7.304216 + 36 H 6.387435 5.130428 5.918849 7.259895 8.006204 + 37 C 3.817487 3.219129 4.764201 6.018642 7.131915 + 38 H 3.078978 2.669613 2.591048 2.148952 3.386347 + 39 H 4.319587 3.570605 2.935932 2.130739 3.044122 + 40 H 4.870784 4.216842 3.313843 2.148536 2.675829 + 41 H 3.882521 3.433506 5.026848 6.236522 7.394638 + 42 H 2.882607 2.736381 4.502705 5.644316 6.848918 + 43 H 4.657181 4.260312 5.762111 7.029782 8.102879 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390324 0.000000 + 23 C 2.396462 1.394240 0.000000 + 24 C 3.777644 2.526538 1.476139 0.000000 + 25 C 4.396570 3.009522 2.527623 1.394624 0.000000 + 26 C 5.777097 4.393671 3.776622 2.394849 1.389548 + 27 C 6.473479 5.151877 4.205289 2.733053 2.395192 + 28 C 6.027684 4.846450 3.639238 2.333861 2.758773 + 29 N 4.769153 3.683752 2.379442 1.346653 2.394977 + 30 C 3.789676 4.250118 3.687500 4.808986 6.123086 + 31 H 2.163196 3.393692 3.825437 5.296642 6.236494 + 32 H 1.092510 2.159594 3.393879 4.678691 5.081927 + 33 H 2.157483 1.089506 2.164564 2.778429 2.716827 + 34 H 4.072181 2.720035 2.780867 2.165213 1.089426 + 35 H 6.465791 5.079644 4.678285 3.392447 2.158523 + 36 H 7.560000 6.231197 5.294472 3.823833 3.393864 + 37 C 7.175218 6.112921 4.800816 3.682805 4.249313 + 38 H 4.532265 4.750828 3.924085 4.786972 6.160344 + 39 H 4.270282 4.720277 4.148478 5.211143 6.514817 + 40 H 4.045233 4.778477 4.453899 5.678870 6.942413 + 41 H 7.504461 6.484744 5.156671 4.119393 4.727253 + 42 H 7.069249 6.153407 4.797321 3.929145 4.744452 + 43 H 8.067955 6.943192 5.690656 4.460881 4.778071 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.389961 0.000000 + 28 C 2.412225 1.398490 0.000000 + 29 N 2.771323 2.381415 1.344603 0.000000 + 30 C 7.186276 7.143184 6.028266 4.772999 0.000000 + 31 H 7.563430 8.006787 7.257572 5.916489 2.727862 + 32 H 6.464634 7.300162 6.980359 5.766117 4.678938 + 33 H 4.065611 5.069565 5.064413 4.093788 5.339099 + 34 H 2.157544 3.389480 3.847943 3.378288 6.465957 + 35 H 1.092407 2.161302 3.407805 3.863664 8.200830 + 36 H 2.163822 1.091403 2.154218 3.360018 8.129380 + 37 C 3.790474 2.522283 1.491081 2.431368 6.442184 + 38 H 7.070088 6.832159 5.609101 4.467837 1.100339 + 39 H 7.553903 7.480025 6.348237 5.130824 1.101964 + 40 H 8.060541 8.082601 6.999004 5.733942 1.098191 + 41 H 4.310259 3.096573 2.132879 2.890302 6.557232 + 42 H 4.514003 3.365268 2.147271 2.608404 5.879784 + 43 H 4.033986 2.658328 2.148424 3.326671 7.478341 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506441 0.000000 + 33 H 4.305583 2.495097 0.000000 + 34 H 6.107654 4.554093 2.062698 0.000000 + 35 H 8.378480 7.028790 4.547223 2.495074 0.000000 + 36 H 9.088074 8.372881 6.098900 4.306321 2.506850 + 37 C 8.117195 8.188197 6.455980 5.338156 4.680467 + 38 H 3.715324 5.493486 5.812361 6.662552 8.126399 + 39 H 3.174356 5.125587 5.788218 6.865707 8.569733 + 40 H 2.464396 4.761355 5.852400 7.189983 9.046961 + 41 H 8.354922 8.532808 6.868389 5.792785 5.180864 + 42 H 7.765643 8.115967 6.640545 5.806468 5.469589 + 43 H 9.101734 9.047881 7.178295 5.853215 4.745065 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.731747 0.000000 + 38 H 7.747298 5.812603 0.000000 + 39 H 8.449022 6.698086 1.767075 0.000000 + 40 H 9.078951 7.425063 1.800799 1.781652 0.000000 + 41 H 3.259692 1.102189 5.961473 6.631626 7.596843 + 42 H 3.684759 1.100803 5.120122 6.208617 6.805497 + 43 H 2.431482 1.098594 6.815431 7.775266 8.433358 + 41 42 43 + 41 H 0.000000 + 42 H 1.761438 0.000000 + 43 H 1.784223 1.803992 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1697199 0.1326817 0.1267723 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3590.6781569233 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3590.6082077346 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24397 LenP2D= 63288. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.29D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.007757 0.001908 0.001711 + Rot= 1.000000 -0.000266 0.000534 0.000312 Ang= -0.08 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7836 S= 0.5167 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 4 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25279348 A.U. after 22 cycles + NFock= 22 Conv=0.52D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7841 S= 0.5169 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7841, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.95941680D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24397 LenP2D= 63288. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.007778708 -0.001149866 -0.001732901 + 2 6 -0.000378356 0.001749450 -0.001425691 + 3 6 0.002870737 0.001124019 0.000000481 + 4 6 0.000388075 -0.000359157 0.000125369 + 5 6 0.003185537 0.000156307 0.000780748 + 6 6 -0.000703090 -0.001656258 0.001393122 + 7 1 0.000023351 -0.000246037 -0.000001272 + 8 1 -0.000376484 -0.000573116 0.000254265 + 9 6 -0.000433076 0.000424048 0.000286842 + 10 1 -0.000118052 0.000497534 0.000254067 + 11 1 0.000055268 0.000259383 0.000596034 + 12 1 -0.000636446 -0.000289510 -0.000265594 + 13 1 -0.000223802 0.000092614 -0.000542680 + 14 1 0.000063118 0.000061966 -0.000546178 + 15 53 0.004050454 0.000373584 0.000155296 + 16 35 0.000019608 0.000204117 -0.000019953 + 17 28 -0.000515199 -0.000377815 0.000698247 + 18 7 0.000042017 0.000189963 -0.000148481 + 19 6 0.000209839 0.000633826 -0.000285873 + 20 6 -0.000167869 -0.000477300 0.000246505 + 21 6 0.000146462 -0.000031027 -0.000206797 + 22 6 -0.000182779 -0.000192361 0.000068746 + 23 6 0.000209649 0.000390215 -0.000098853 + 24 6 0.000040564 0.000225332 0.000090294 + 25 6 0.000104119 -0.000101681 0.000173242 + 26 6 0.000047016 0.000030611 -0.000183184 + 27 6 -0.000256145 -0.000159823 0.000012881 + 28 6 0.000139687 0.000275004 -0.000025365 + 29 7 0.000340996 -0.000286073 -0.000072016 + 30 6 0.000030774 0.000165342 0.000178223 + 31 1 0.000061244 -0.000229371 -0.000085088 + 32 1 -0.000037906 -0.000479461 -0.000179675 + 33 1 0.000026068 -0.000116977 -0.000125673 + 34 1 0.000054613 -0.000015103 -0.000036638 + 35 1 -0.000059168 -0.000212067 -0.000190682 + 36 1 -0.000028464 -0.000172564 -0.000260156 + 37 6 -0.000118201 -0.000343921 0.000169523 + 38 1 -0.000045227 0.000215949 0.000426965 + 39 1 -0.000033980 -0.000123033 0.000308478 + 40 1 -0.000016977 0.000077495 0.000138281 + 41 1 -0.000226752 0.000504784 0.000314201 + 42 1 0.000428385 0.000039968 0.000145450 + 43 1 -0.000200901 -0.000098992 -0.000384512 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007778708 RMS 0.000964831 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 14 Step number 1 out of a maximum of 40 + Point Number: 14 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.28587 + NET REACTION COORDINATE UP TO THIS POINT = 4.07782 + # OF POINTS ALONG THE PATH = 14 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.119213 -1.973020 -1.254464 + 2 6 0 -0.391134 -1.057011 -2.025388 + 3 6 0 1.002773 -1.080785 -1.995071 + 4 6 0 1.700480 -2.004819 -1.207428 + 5 6 0 0.956150 -2.874778 -0.405122 + 6 6 0 -0.440677 -2.862651 -0.414222 + 7 1 0 -0.913672 -0.343500 -2.663910 + 8 1 0 1.557162 -0.386778 -2.630592 + 9 6 0 3.197879 -2.063561 -1.239022 + 10 1 0 3.570634 -3.012615 -0.828848 + 11 1 0 3.577825 -1.966089 -2.266989 + 12 1 0 3.641294 -1.247471 -0.647211 + 13 1 0 1.474832 -3.603970 0.221421 + 14 1 0 -1.003041 -3.555943 0.213366 + 15 53 0 -3.181579 -2.044077 -1.387970 + 16 35 0 -3.358317 -1.043909 2.664621 + 17 28 0 -1.793497 0.060221 1.396329 + 18 7 0 -1.613889 1.527287 0.077408 + 19 6 0 -2.630838 2.173515 -0.520025 + 20 6 0 -2.386204 3.286148 -1.331782 + 21 6 0 -1.081793 3.721364 -1.533028 + 22 6 0 -0.040578 3.035141 -0.918389 + 23 6 0 -0.342792 1.937988 -0.113502 + 24 6 0 0.677040 1.166543 0.623960 + 25 6 0 2.044301 1.430260 0.547021 + 26 6 0 2.913438 0.676598 1.326107 + 27 6 0 2.393997 -0.319242 2.145442 + 28 6 0 1.015323 -0.549151 2.169926 + 29 7 0 0.186616 0.194993 1.417118 + 30 6 0 -4.014790 1.658662 -0.304839 + 31 1 0 -3.227810 3.805392 -1.793656 + 32 1 0 -0.876723 4.595409 -2.155330 + 33 1 0 0.990070 3.363454 -1.048564 + 34 1 0 2.424801 2.218625 -0.101609 + 35 1 0 3.988098 0.870756 1.300116 + 36 1 0 3.047715 -0.923385 2.777036 + 37 6 0 0.415876 -1.618367 3.019353 + 38 1 0 -4.110720 1.179461 0.681370 + 39 1 0 -4.241597 0.884512 -1.055869 + 40 1 0 -4.757421 2.461652 -0.406022 + 41 1 0 0.214779 -2.512649 2.406781 + 42 1 0 -0.557312 -1.300692 3.424783 + 43 1 0 1.092516 -1.903519 3.836697 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.401247 0.000000 + 3 C 2.418141 1.394439 0.000000 + 4 C 2.820264 2.437673 1.400362 0.000000 + 5 C 2.416957 2.782933 2.397607 1.398053 0.000000 + 6 C 1.399236 2.420464 2.785260 2.439181 1.396909 + 7 H 2.164283 1.090805 2.159560 3.422735 3.873723 + 8 H 3.401893 2.147404 1.092191 2.159627 3.391766 + 9 C 4.318069 3.809532 2.521101 1.498884 2.525631 + 10 H 4.822506 4.577303 3.418472 2.157881 2.652182 + 11 H 4.804937 4.078901 2.736530 2.156060 3.341474 + 12 H 4.853617 4.265691 2.967541 2.157354 3.149084 + 13 H 3.401074 3.875175 3.391480 2.156342 1.092387 + 14 H 2.161867 3.410441 3.876453 3.425444 2.164473 + 15 I 2.067904 3.027736 4.336508 4.885554 4.333227 + 16 Br 4.608260 5.549822 6.382256 6.442635 5.602680 + 17 Ni 3.408141 3.863026 4.541212 4.822013 4.406813 + 18 N 3.777663 3.549011 4.236051 5.011150 5.120167 + 19 C 4.474166 4.209357 5.096014 6.057336 6.193944 + 20 C 5.410184 4.829537 5.567335 6.686612 7.070151 + 21 C 5.701315 4.853070 5.255429 6.374655 6.995318 + 22 C 5.134011 4.253709 4.380488 5.340040 6.015318 + 23 C 4.147361 3.553542 3.803135 4.573550 4.993497 + 24 C 4.075764 3.619976 3.466396 3.802492 4.179615 + 25 C 4.983521 4.328412 3.721876 3.872476 4.541366 + 26 C 5.471936 5.015786 4.215359 3.883305 4.409126 + 27 C 5.161103 5.069229 4.433881 3.816264 3.886328 + 28 C 4.279029 4.453841 4.198808 3.740980 3.470290 + 29 N 3.680056 3.708389 3.733195 3.744221 3.651880 + 30 C 4.740809 4.844177 5.961324 6.848363 6.728475 + 31 H 6.174703 5.634127 6.466307 7.641352 8.003638 + 32 H 6.634351 5.674727 5.981418 7.148671 7.888367 + 33 H 5.741900 4.733119 4.543930 5.417405 6.271420 + 34 H 5.608832 4.728658 4.061215 4.425489 5.309596 + 35 H 6.379464 5.826915 4.855814 4.448585 5.111709 + 36 H 5.892199 5.908199 5.194185 4.342867 4.278867 + 37 C 4.554974 5.139630 5.077193 4.434550 3.687478 + 38 H 4.757594 5.115043 6.198375 6.890373 6.579551 + 39 H 4.237241 4.419903 5.678724 6.609045 6.447659 + 40 H 5.798511 5.836762 6.946493 7.892788 7.818080 + 41 H 3.933885 4.704267 4.695473 3.940521 2.930454 + 42 H 4.760578 5.458146 5.644203 5.201038 4.408682 + 43 H 5.551261 6.105885 5.890200 5.081642 4.353730 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.410417 0.000000 + 8 H 3.877319 2.471438 0.000000 + 9 C 3.815485 4.679078 2.727640 0.000000 + 10 H 4.035470 5.531783 3.767674 1.099041 0.000000 + 11 H 4.514967 4.792065 2.590272 1.100262 1.778628 + 12 H 4.396086 5.062801 3.003031 1.101299 1.775871 + 13 H 2.150063 4.965960 4.300126 2.733980 2.417675 + 14 H 1.091226 4.313524 4.968535 4.688749 4.722279 + 15 I 3.021720 3.108599 5.171694 6.381227 6.844199 + 16 Br 4.615162 5.904244 7.254863 7.698170 8.005654 + 17 Ni 3.694779 4.174042 5.257644 6.030701 6.570208 + 18 N 4.570523 3.391899 4.588298 6.146568 6.950633 + 19 C 5.492810 3.725623 5.343121 7.241804 8.090091 + 20 C 6.514194 4.137302 5.543233 7.733691 8.683967 + 21 C 6.709098 4.222591 5.004554 7.201902 8.215073 + 22 C 5.932808 3.901840 4.146558 6.048734 7.044447 + 23 C 4.811044 3.469247 3.917921 5.460361 6.350992 + 24 C 4.308307 3.952301 3.712078 4.500989 5.286672 + 25 C 5.052543 4.712315 3.692717 4.089924 4.895084 + 26 C 5.177365 5.622064 4.315752 3.764208 4.322734 + 27 C 4.588701 5.837048 4.849263 3.891461 4.181523 + 28 C 3.761653 5.208578 4.833728 4.321795 4.646602 + 29 N 3.618906 4.260915 4.312865 4.606934 5.175392 + 30 C 5.764418 4.380731 6.374920 8.170082 8.923792 + 31 H 7.357564 4.829688 6.416441 8.720190 9.676514 + 32 H 7.671000 4.965163 5.565237 7.860273 8.911822 + 33 H 6.419798 4.469350 4.109580 5.862013 6.881994 + 34 H 5.841922 4.926995 3.733186 4.497608 5.404413 + 35 H 6.040805 6.419912 4.789708 3.960036 4.448296 + 36 H 5.110162 6.755202 5.634903 4.177472 4.200087 + 37 C 3.751182 5.974317 5.894169 5.106025 5.167696 + 38 H 5.568501 4.871491 6.748858 8.223182 8.880172 + 39 H 5.375866 3.894726 6.141786 8.004404 8.733275 + 40 H 6.854381 5.267005 7.275729 9.190117 9.975113 + 41 H 2.917221 5.629433 5.629959 4.732065 4.688392 + 42 H 4.146236 6.173766 6.478719 6.036100 6.169602 + 43 H 4.619624 6.979709 6.658996 5.497371 5.398007 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773167 0.000000 + 13 H 3.646563 3.316800 0.000000 + 14 H 5.446479 5.257326 2.478351 0.000000 + 15 I 6.816766 6.909045 5.167743 3.097748 0.000000 + 16 Br 8.560448 7.746239 5.990197 4.226854 4.177926 + 17 Ni 6.810061 5.951728 5.048631 3.885983 3.755950 + 18 N 6.682348 5.986761 5.990888 5.121606 4.166489 + 19 C 7.663922 7.145556 7.126402 6.001189 4.341052 + 20 C 8.001891 7.573181 8.049457 7.149464 5.389535 + 21 C 7.389037 6.912420 7.954554 7.484336 6.137626 + 22 C 6.318534 5.654245 6.904595 6.756448 5.990397 + 23 C 5.937218 5.128834 5.842023 5.543109 5.053695 + 24 C 5.156115 4.028665 4.853483 5.029228 5.407854 + 25 C 4.669640 3.338686 5.076789 5.853191 6.566965 + 26 C 4.509494 2.850579 4.648997 5.872938 7.205381 + 27 C 4.856244 3.196290 3.916140 5.074349 6.822544 + 28 C 5.316046 3.914030 3.652360 4.116153 5.701527 + 29 N 5.453734 4.275155 4.185846 4.115072 4.922062 + 30 C 8.639251 8.196246 7.622873 6.044111 3.946859 + 31 H 8.935922 8.604089 9.004111 7.947766 5.863703 + 32 H 7.931502 7.538312 8.854861 8.489476 7.069935 + 33 H 6.048559 5.333921 7.098793 7.310473 6.838073 + 34 H 4.850790 3.713672 5.908418 6.722719 7.159389 + 35 H 4.576052 2.898145 5.244355 6.759302 8.193066 + 36 H 5.177879 3.490392 4.023762 5.469131 7.576762 + 37 C 6.169623 4.897405 3.590603 3.693385 5.705034 + 38 H 8.814819 8.230969 7.368253 5.683375 3.941658 + 39 H 8.410475 8.176327 7.379397 5.640642 3.132182 + 40 H 9.620001 9.184453 8.719313 7.119723 4.873305 + 41 H 5.783851 4.761149 2.748547 2.717097 5.114190 + 42 H 7.066709 5.849124 4.438042 3.949434 5.531906 + 43 H 6.590574 5.199240 4.013467 4.500043 6.751651 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.297026 0.000000 + 18 N 4.043235 1.980933 0.000000 + 19 C 4.585085 2.973141 1.344888 0.000000 + 20 C 5.972071 4.266204 2.382410 1.398838 0.000000 + 21 C 6.746157 4.742533 2.773193 2.412789 1.389748 + 22 C 6.362704 4.157018 2.395943 2.758721 2.394965 + 23 C 5.069820 2.812498 1.349374 2.335785 2.734461 + 24 C 5.033339 2.814970 2.382690 3.642081 4.207270 + 25 C 6.308250 4.162574 3.689486 4.852622 5.157867 + 26 C 6.639780 4.747640 4.772799 6.032244 6.477679 + 27 C 5.820979 4.270862 4.873354 6.210275 6.923889 + 28 C 4.429248 2.976450 3.950061 5.286137 6.208209 + 29 N 3.956981 1.984803 2.609914 3.950332 4.871457 + 30 C 4.068481 3.222287 2.434686 1.492213 2.521034 + 31 H 6.588549 5.124409 3.360860 2.154422 1.091441 + 32 H 7.822540 5.832897 3.865475 3.408330 2.161233 + 33 H 7.219492 4.963577 3.379338 3.847894 3.389013 + 34 H 7.193094 4.969564 4.101343 5.073125 5.079242 + 35 H 7.713471 5.838927 5.771335 6.987161 7.307033 + 36 H 6.408152 5.129441 5.918136 7.259984 8.008122 + 37 C 3.834107 3.214528 4.761316 6.015649 7.130098 + 38 H 3.072908 2.670840 2.592280 2.149777 3.385981 + 39 H 4.282643 3.561731 2.932972 2.131478 3.047370 + 40 H 4.865726 4.219027 3.314896 2.149040 2.675723 + 41 H 3.871782 3.416701 5.009101 6.214810 7.373467 + 42 H 2.913660 2.737675 4.507631 5.650764 6.856301 + 43 H 4.682158 4.259195 5.764314 7.033250 8.108472 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390255 0.000000 + 23 C 2.396164 1.393887 0.000000 + 24 C 3.777989 2.526950 1.476156 0.000000 + 25 C 4.398662 3.011610 2.528298 1.394585 0.000000 + 26 C 5.779889 4.396215 3.777117 2.394688 1.389381 + 27 C 6.476013 5.154232 4.205702 2.733204 2.395411 + 28 C 6.028852 4.847656 3.639283 2.334106 2.758746 + 29 N 4.769435 3.684108 2.379307 1.346672 2.394566 + 30 C 3.790205 4.250353 3.687575 4.808131 6.122942 + 31 H 2.163418 3.393792 3.825369 5.296815 6.238203 + 32 H 1.092368 2.159536 3.393527 4.679290 5.084609 + 33 H 2.157642 1.089482 2.163981 2.778803 2.719290 + 34 H 4.074726 2.722485 2.781810 2.165178 1.089505 + 35 H 6.469657 5.082968 4.679092 3.392312 2.158366 + 36 H 7.563278 6.234072 5.295111 3.824086 3.394031 + 37 C 7.174950 6.113044 4.799794 3.682640 4.249508 + 38 H 4.532022 4.750666 3.924853 4.788122 6.161593 + 39 H 4.273144 4.721511 4.147113 5.205224 6.509962 + 40 H 4.045646 4.779122 4.455193 5.680804 6.945177 + 41 H 7.487730 6.473016 5.144986 4.114437 4.727831 + 42 H 7.076440 6.158702 4.801513 3.931346 4.744260 + 43 H 8.074706 6.948749 5.693976 4.463136 4.779325 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.390261 0.000000 + 28 C 2.411914 1.397926 0.000000 + 29 N 2.770520 2.380635 1.344331 0.000000 + 30 C 7.185038 7.140625 6.025026 4.770669 0.000000 + 31 H 7.565527 8.008359 7.257837 5.916279 2.728436 + 32 H 6.468601 7.303974 6.982419 5.766865 4.679344 + 33 H 4.069104 5.072962 5.066339 4.094420 5.339294 + 34 H 2.157542 3.389831 3.847997 3.378030 6.467086 + 35 H 1.092368 2.161442 3.407359 3.862850 8.200176 + 36 H 2.164063 1.091442 2.153892 3.359469 8.126740 + 37 C 3.791010 2.522777 1.491337 2.430636 6.435835 + 38 H 7.071588 6.833810 5.610723 4.469631 1.100657 + 39 H 7.543975 7.465154 6.332168 5.118610 1.102177 + 40 H 8.064041 8.086168 7.001786 5.736295 1.098422 + 41 H 4.315311 3.102954 2.133611 2.882976 6.530082 + 42 H 4.512230 3.363060 2.147711 2.611747 5.884048 + 43 H 4.034331 2.657843 2.149046 3.328479 7.478371 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506500 0.000000 + 33 H 4.305924 2.495508 0.000000 + 34 H 6.110063 4.557075 2.065384 0.000000 + 35 H 8.381697 7.034176 4.551705 2.495091 0.000000 + 36 H 9.090367 8.377740 6.102959 4.306604 2.506901 + 37 C 8.115335 8.188966 6.457259 5.338416 4.681055 + 38 H 3.714942 5.493114 5.812104 6.663779 8.128284 + 39 H 3.178621 5.128542 5.789261 6.865226 8.560300 + 40 H 2.463915 4.761597 5.853183 7.192777 9.051296 + 41 H 8.331430 8.516379 6.860691 5.793200 5.187492 + 42 H 7.774044 8.124265 6.645260 5.806378 5.467188 + 43 H 9.108115 9.056398 7.184517 5.854683 4.745023 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.732818 0.000000 + 38 H 7.749643 5.812407 0.000000 + 39 H 8.431709 6.675620 1.766953 0.000000 + 40 H 9.083528 7.425816 1.801293 1.782062 0.000000 + 41 H 3.269308 1.102463 5.942951 6.587104 7.574847 + 42 H 3.682140 1.101083 5.128761 6.198816 6.816980 + 43 H 2.430298 1.098728 6.821621 7.756486 8.442579 + 41 42 43 + 41 H 0.000000 + 42 H 1.761048 0.000000 + 43 H 1.784971 1.804163 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1682319 0.1325116 0.1260547 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3582.7975244122 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3582.7278689892 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24383 LenP2D= 63212. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.36D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.000082 0.004228 0.003606 + Rot= 0.999999 -0.000448 0.001388 -0.000287 Ang= -0.17 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7842 S= 0.5169 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25310104 A.U. after 26 cycles + NFock= 26 Conv=0.40D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7835 S= 0.5166 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7835, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.96165829D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24383 LenP2D= 63212. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.009055670 0.002068789 0.001650771 + 2 6 0.000052759 -0.003109176 0.001483673 + 3 6 -0.004056349 -0.001270925 0.000068383 + 4 6 -0.000062189 0.000261512 0.000167218 + 5 6 -0.004140025 0.000198549 -0.001445468 + 6 6 0.000367232 0.001400644 -0.002781371 + 7 1 -0.000097504 0.000246182 -0.000553161 + 8 1 0.000585603 0.001120035 -0.000103254 + 9 6 0.000565503 -0.000011272 0.000229879 + 10 1 0.000111973 0.000144216 0.000264771 + 11 1 0.000128598 0.000102479 0.000033381 + 12 1 0.000189550 0.000648097 0.000493172 + 13 1 0.000445644 -0.000235615 0.000924117 + 14 1 -0.000043152 -0.000453231 -0.000105253 + 15 53 -0.003124224 -0.000237333 -0.000506808 + 16 35 0.000564492 0.000633714 -0.000379803 + 17 28 -0.000287908 -0.000809851 -0.000101258 + 18 7 0.000065034 0.000185098 0.000422119 + 19 6 0.000048597 -0.000035768 0.000154050 + 20 6 0.000098960 -0.000061366 -0.000186264 + 21 6 -0.000103236 -0.000131626 -0.000096033 + 22 6 0.000029079 -0.000086524 -0.000180440 + 23 6 -0.000242863 -0.000079548 0.000022619 + 24 6 -0.000089112 -0.000207582 0.000096456 + 25 6 0.000073130 -0.000014888 -0.000075014 + 26 6 0.000010250 -0.000156387 0.000014297 + 27 6 0.000249812 -0.000076445 -0.000090913 + 28 6 -0.000149079 -0.000095494 -0.000094336 + 29 7 -0.000307501 0.000235681 0.000304563 + 30 6 -0.000009683 0.000169456 0.000219287 + 31 1 0.000025925 -0.000137667 -0.000090238 + 32 1 -0.000018467 -0.000329740 -0.000116008 + 33 1 0.000051526 -0.000079031 -0.000162427 + 34 1 0.000045267 -0.000022944 0.000010377 + 35 1 -0.000053804 -0.000120221 -0.000093127 + 36 1 -0.000052336 -0.000049788 -0.000176786 + 37 6 -0.000225660 -0.000386223 0.000171179 + 38 1 0.000013162 0.000318975 0.000194979 + 39 1 0.000062815 -0.000075327 0.000359005 + 40 1 0.000074808 -0.000060745 0.000124130 + 41 1 -0.000160741 0.000653619 0.000292520 + 42 1 0.000604607 -0.000004014 0.000084680 + 43 1 -0.000296162 -0.000048317 -0.000447665 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009055670 RMS 0.001138857 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 15 Step number 1 out of a maximum of 40 + Point Number: 15 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.28275 + NET REACTION COORDINATE UP TO THIS POINT = 4.36057 + # OF POINTS ALONG THE PATH = 15 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.100838 -1.962791 -1.256907 + 2 6 0 -0.387928 -1.061511 -2.039165 + 3 6 0 1.001693 -1.084135 -2.006655 + 4 6 0 1.701573 -2.001718 -1.211652 + 5 6 0 0.951475 -2.883473 -0.424798 + 6 6 0 -0.440643 -2.871351 -0.438958 + 7 1 0 -0.909839 -0.348203 -2.679890 + 8 1 0 1.561900 -0.374399 -2.627248 + 9 6 0 3.202818 -2.043486 -1.220771 + 10 1 0 3.580187 -2.986868 -0.800541 + 11 1 0 3.595011 -1.948171 -2.245060 + 12 1 0 3.629454 -1.217987 -0.626119 + 13 1 0 1.472680 -3.605048 0.214873 + 14 1 0 -1.005501 -3.571240 0.180454 + 15 53 0 -3.184950 -2.043675 -1.409754 + 16 35 0 -3.354759 -1.013198 2.668157 + 17 28 0 -1.792704 0.054561 1.398602 + 18 7 0 -1.615694 1.532506 0.091168 + 19 6 0 -2.632394 2.175140 -0.509752 + 20 6 0 -2.386545 3.276440 -1.337705 + 21 6 0 -1.081646 3.706014 -1.547217 + 22 6 0 -0.040474 3.025559 -0.926111 + 23 6 0 -0.344260 1.937945 -0.108027 + 24 6 0 0.675057 1.167012 0.630358 + 25 6 0 2.043046 1.425803 0.548014 + 26 6 0 2.912665 0.666155 1.320708 + 27 6 0 2.393016 -0.329403 2.139898 + 28 6 0 1.012951 -0.551189 2.172689 + 29 7 0 0.183757 0.197969 1.425856 + 30 6 0 -4.016256 1.666812 -0.281829 + 31 1 0 -3.227738 3.790883 -1.805555 + 32 1 0 -0.875759 4.570876 -2.182035 + 33 1 0 0.990813 3.350019 -1.063502 + 34 1 0 2.424182 2.214002 -0.100445 + 35 1 0 3.988064 0.854575 1.288584 + 36 1 0 3.047308 -0.939829 2.764477 + 37 6 0 0.411288 -1.617522 3.023568 + 38 1 0 -4.110617 1.209322 0.715029 + 39 1 0 -4.243079 0.874605 -1.014605 + 40 1 0 -4.758619 2.467745 -0.399909 + 41 1 0 0.183114 -2.502402 2.406025 + 42 1 0 -0.548919 -1.285626 3.448847 + 43 1 0 1.097109 -1.920719 3.826904 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390135 0.000000 + 3 C 2.398916 1.390186 0.000000 + 4 C 2.803046 2.436141 1.401363 0.000000 + 5 C 2.398343 2.778440 2.396333 1.399742 0.000000 + 6 C 1.389380 2.416394 2.780675 2.437706 1.392244 + 7 H 2.160615 1.091663 2.156108 3.421887 3.870081 + 8 H 3.389837 2.149370 1.096673 2.161385 3.393944 + 9 C 4.304564 3.811496 2.526444 1.501854 2.531343 + 10 H 4.813418 4.581171 3.423994 2.160723 2.657442 + 11 H 4.798714 4.085629 2.743846 2.157755 3.343116 + 12 H 4.829936 4.261519 2.971350 2.161899 3.160054 + 13 H 3.389120 3.874549 3.392936 2.158248 1.096131 + 14 H 2.159213 3.406882 3.872721 3.424852 2.160812 + 15 I 2.091275 3.030534 4.336473 4.890717 4.334215 + 16 Br 4.624717 5.564467 6.390428 6.449541 5.622095 + 17 Ni 3.405894 3.877790 4.549842 4.822000 4.414448 + 18 N 3.781466 3.574165 4.254220 5.019197 5.133951 + 19 C 4.475084 4.225238 5.105897 6.059874 6.200072 + 20 C 5.395286 4.827456 5.562577 6.677391 7.065430 + 21 C 5.676267 4.842783 5.243749 6.359018 6.986755 + 22 C 5.110522 4.250148 4.375302 5.328205 6.012648 + 23 C 4.136191 3.567624 3.814361 4.574316 5.002534 + 24 C 4.063403 3.636291 3.482556 3.806257 4.194781 + 25 C 4.962289 4.334728 3.729683 3.867936 4.550576 + 26 C 5.446435 5.016721 4.217424 3.872613 4.415077 + 27 C 5.139382 5.072889 4.438389 3.808887 3.896020 + 28 C 4.268823 4.467953 4.213202 3.745931 3.491456 + 29 N 3.676450 3.730883 3.754323 3.754842 3.675540 + 30 C 4.756517 4.867929 5.976834 6.856839 6.738240 + 31 H 6.158692 5.627150 6.457114 7.629223 7.994957 + 32 H 6.602676 5.655278 5.961102 7.126238 7.873626 + 33 H 5.713000 4.723817 4.533363 5.400761 6.266252 + 34 H 5.586481 4.732398 4.066303 4.419190 5.315856 + 35 H 6.349330 5.821908 4.851351 4.431437 5.111707 + 36 H 5.867290 5.906829 5.193175 4.329921 4.282726 + 37 C 4.552823 5.155498 5.092762 4.444044 3.712904 + 38 H 4.796833 5.157584 6.229223 6.914075 6.608703 + 39 H 4.240662 4.434012 5.685813 6.606887 6.438511 + 40 H 5.808913 5.851987 6.955479 7.897412 7.825685 + 41 H 3.918773 4.707650 4.706729 3.955249 2.957897 + 42 H 4.786155 5.494945 5.675165 5.224725 4.450777 + 43 H 5.538760 6.111819 5.894012 5.075331 4.361774 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.407081 0.000000 + 8 H 3.877314 2.472438 0.000000 + 9 C 3.817251 4.681556 2.730686 0.000000 + 10 H 4.038708 5.536682 3.772975 1.099532 0.000000 + 11 H 4.516722 4.800276 2.599301 1.100940 1.779255 + 12 H 4.397082 5.057636 2.998489 1.103212 1.778143 + 13 H 2.150956 4.966195 4.303801 2.737321 2.419669 + 14 H 1.092053 4.310301 4.969359 4.691206 4.725714 + 15 I 3.026337 3.108698 5.177003 6.390563 6.857685 + 16 Br 4.647468 5.917893 7.254165 7.693313 8.001294 + 17 Ni 3.710210 4.192346 5.257836 6.018153 6.553967 + 18 N 4.588653 3.422581 4.595996 6.142228 6.943851 + 19 C 5.502349 3.747526 5.345656 7.235472 8.082515 + 20 C 6.510730 4.137650 5.530077 7.717270 8.667149 + 21 C 6.700810 4.212972 4.980418 7.177740 8.190536 + 22 C 5.930514 3.900488 4.125674 6.025030 7.019561 + 23 C 4.821632 3.487239 3.914953 5.447179 6.335191 + 24 C 4.323956 3.970581 3.711393 4.485929 5.267066 + 25 C 5.060470 4.720804 3.681646 4.063205 4.863442 + 26 C 5.182185 5.625410 4.300427 3.726319 4.276664 + 27 C 4.598002 5.842907 4.839262 3.858491 4.137351 + 28 C 3.783753 5.223586 4.834459 4.305582 4.622048 + 29 N 3.645289 4.283854 4.319089 4.598204 5.160985 + 30 C 5.779672 4.411440 6.386184 8.170860 8.923662 + 31 H 7.349887 4.823810 6.400420 8.702522 9.658975 + 32 H 7.656003 4.944326 5.531378 7.829981 8.881637 + 33 H 6.414403 4.461170 4.079550 5.831603 6.850558 + 34 H 5.846592 4.932964 3.718613 4.470751 5.373596 + 35 H 6.039898 6.417548 4.767640 3.913085 4.391753 + 36 H 5.114546 6.756491 5.621107 4.138169 4.145321 + 37 C 3.779809 5.990491 5.899236 5.097891 5.151780 + 38 H 5.608233 4.918977 6.771737 8.234951 8.891199 + 39 H 5.368619 3.921597 6.152919 7.999947 8.726987 + 40 H 6.866760 5.285923 7.279271 9.187465 9.972412 + 41 H 2.935835 5.630422 5.635893 4.741610 4.696475 + 42 H 4.200151 6.210510 6.496523 6.037815 6.164498 + 43 H 4.633137 6.988491 6.653060 5.470658 5.358693 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.776324 0.000000 + 13 H 3.647026 3.325207 0.000000 + 14 H 5.448136 5.260339 2.478651 0.000000 + 15 I 6.831891 6.908831 5.174052 3.100358 0.000000 + 16 Br 8.562311 7.724857 6.003370 4.272149 4.209523 + 17 Ni 6.805489 5.926101 5.045462 3.905126 3.771977 + 18 N 6.687639 5.965843 5.995650 5.140869 4.183827 + 19 C 7.667695 7.123032 7.126520 6.011992 4.348991 + 20 C 7.993676 7.543107 8.041081 7.148623 5.380173 + 21 C 7.370746 6.876675 7.942365 7.479911 6.123864 + 22 C 6.300346 5.618367 6.896117 6.758219 5.984879 + 23 C 5.931835 5.100856 5.842115 5.556220 5.061355 + 24 C 5.147672 3.999427 4.856067 5.047546 5.419430 + 25 C 4.646886 3.299227 5.074028 5.865081 6.572829 + 26 C 4.473812 2.802482 4.641077 5.882832 7.209682 + 27 C 4.826288 3.157405 3.909295 5.089091 6.830261 + 28 C 5.304253 3.888963 3.656562 4.142928 5.716974 + 29 N 5.451439 4.253041 4.194132 4.143947 4.941037 + 30 C 8.651806 8.179087 7.626771 6.059335 3.966232 + 31 H 8.926354 8.573268 8.993100 7.942507 5.848124 + 32 H 7.905044 7.498583 8.837763 8.478929 7.048480 + 33 H 6.020693 5.293430 7.087975 7.310029 6.829995 + 34 H 4.826375 3.675264 5.904755 6.731319 7.162714 + 35 H 4.527308 2.844328 5.231467 6.763984 8.193474 + 36 H 5.139280 3.451435 4.010402 5.479668 7.581803 + 37 C 6.164727 4.882257 3.600774 3.729289 5.724411 + 38 H 8.837906 8.221873 7.389284 5.725495 3.994190 + 39 H 8.421267 8.155160 7.365379 5.628110 3.129239 + 40 H 9.627463 9.164909 8.722721 7.133867 4.883558 + 41 H 5.794895 4.766642 2.771273 2.740144 5.110231 + 42 H 7.073309 5.836842 4.463761 4.014335 5.579364 + 43 H 6.565745 5.170688 4.003096 4.521259 6.765629 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.278572 0.000000 + 18 N 4.018187 1.981171 0.000000 + 19 C 4.559212 2.973844 1.344530 0.000000 + 20 C 5.948560 4.268551 2.382687 1.399575 0.000000 + 21 C 6.723644 4.745162 2.773743 2.413448 1.389673 + 22 C 6.341514 4.159499 2.396953 2.759460 2.395079 + 23 C 5.047726 2.813371 1.349297 2.335209 2.733972 + 24 C 5.014514 2.813821 2.381565 3.640797 4.206704 + 25 C 6.291266 4.161345 3.688696 4.851816 5.157720 + 26 C 6.626948 4.745589 4.771621 6.031194 6.477837 + 27 C 5.812361 4.268162 4.871730 6.208714 6.923874 + 28 C 4.419935 2.972852 3.947694 5.283645 6.207269 + 29 N 3.940981 1.981845 2.607758 3.947973 4.870390 + 30 C 4.040105 3.219842 2.433077 1.491784 2.522248 + 31 H 6.565776 5.126991 3.361028 2.155032 1.091394 + 32 H 7.800749 5.835996 3.866089 3.409083 2.161234 + 33 H 7.200482 4.966887 3.380902 3.848975 3.389270 + 34 H 7.174687 4.969151 4.101433 5.073264 5.079634 + 35 H 7.701223 5.836901 5.770225 6.986298 7.307425 + 36 H 6.403212 5.126417 5.916300 7.258279 8.008219 + 37 C 3.830748 3.208420 4.757132 6.011043 7.127372 + 38 H 3.053789 2.678332 2.591966 2.148962 3.385132 + 39 H 4.232688 3.535587 2.925529 2.130863 3.052855 + 40 H 4.847764 4.225488 3.315691 2.149074 2.675852 + 41 H 3.847465 3.384792 4.987460 6.189365 7.349400 + 42 H 2.925137 2.747109 4.511528 5.655817 6.862973 + 43 H 4.688861 4.260212 5.765395 7.035043 8.112921 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390263 0.000000 + 23 C 2.396054 1.394436 0.000000 + 24 C 3.778143 2.527603 1.475993 0.000000 + 25 C 4.399211 3.012195 2.528223 1.394686 0.000000 + 26 C 5.781026 4.397273 3.777075 2.394647 1.389373 + 27 C 6.477089 5.155391 4.205558 2.733012 2.395271 + 28 C 6.028998 4.848236 3.638609 2.333489 2.758471 + 29 N 4.769359 3.684737 2.378889 1.346564 2.394815 + 30 C 3.790975 4.250663 3.686092 4.805237 6.120610 + 31 H 2.163251 3.393788 3.824843 5.296242 6.238113 + 32 H 1.092414 2.159410 3.393571 4.679837 5.085673 + 33 H 2.157730 1.089818 2.165481 2.781076 2.721541 + 34 H 4.075546 2.723027 2.782182 2.165572 1.089505 + 35 H 6.471045 5.084010 4.679021 3.392181 2.158202 + 36 H 7.564577 6.235313 5.294865 3.823718 3.393739 + 37 C 7.173630 6.112467 4.797821 3.681122 4.248862 + 38 H 4.530551 4.749539 3.923487 4.786609 6.159734 + 39 H 4.277291 4.721899 4.141662 5.194176 6.500844 + 40 H 4.045956 4.780057 4.455609 5.681390 6.945996 + 41 H 7.468077 6.458442 5.129840 4.106045 4.726769 + 42 H 7.082438 6.163204 4.804648 3.931594 4.741831 + 43 H 8.080116 6.953481 5.696535 4.464316 4.779657 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.390052 0.000000 + 28 C 2.411786 1.398157 0.000000 + 29 N 2.770775 2.380925 1.344084 0.000000 + 30 C 7.181879 7.136414 6.019727 4.765899 0.000000 + 31 H 7.565844 8.008510 7.256959 5.915179 2.730417 + 32 H 6.470565 7.305938 6.983294 5.767301 4.680501 + 33 H 4.071989 5.076031 5.068811 4.096786 5.339938 + 34 H 2.157342 3.389546 3.847726 3.378385 6.466186 + 35 H 1.092253 2.161185 3.407215 3.862994 8.197259 + 36 H 2.163742 1.091245 2.154034 3.359526 8.122099 + 37 C 3.791016 2.523365 1.490993 2.429087 6.427725 + 38 H 7.070245 6.833386 5.610269 4.468753 1.100876 + 39 H 7.530061 7.445689 6.310118 5.100055 1.102724 + 40 H 8.065659 8.088297 7.003089 5.736932 1.098427 + 41 H 4.320661 3.110694 2.133145 2.872758 6.499355 + 42 H 4.507881 3.358972 2.146489 2.613496 5.887041 + 43 H 4.033507 2.656623 2.149214 3.329877 7.476534 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506378 0.000000 + 33 H 4.305947 2.495135 0.000000 + 34 H 6.110495 4.558232 2.067017 0.000000 + 35 H 8.382326 7.036537 4.554454 2.494628 0.000000 + 36 H 9.090711 8.380113 6.106176 4.306125 2.506625 + 37 C 8.112569 8.188471 6.458828 5.337769 4.681321 + 38 H 3.714468 5.491569 5.811226 6.661680 8.126711 + 39 H 3.187663 5.134604 5.789966 6.861636 8.547327 + 40 H 2.463763 4.761905 5.854463 7.193518 9.053054 + 41 H 8.305224 8.497221 6.851338 5.792172 5.195731 + 42 H 7.781757 8.130945 6.649907 5.803809 5.461814 + 43 H 9.113248 9.063131 7.190830 5.855007 4.743727 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.734045 0.000000 + 38 H 7.749514 5.811026 0.000000 + 39 H 8.409719 6.646854 1.766696 0.000000 + 40 H 9.086110 7.425466 1.801839 1.783740 0.000000 + 41 H 3.282336 1.102921 5.922203 6.534223 7.549593 + 42 H 3.677062 1.101370 5.136557 6.183512 6.828052 + 43 H 2.427791 1.098921 6.826517 7.731213 8.450688 + 41 42 43 + 41 H 0.000000 + 42 H 1.761787 0.000000 + 43 H 1.786796 1.804350 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1677378 0.1326886 0.1257599 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3583.4160304868 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3583.3464391411 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24386 LenP2D= 63210. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.31D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.000972 0.002587 -0.006150 + Rot= 1.000000 0.000003 0.000284 0.000612 Ang= 0.08 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7835 S= 0.5166 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 3 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25336261 A.U. after 25 cycles + NFock= 25 Conv=0.53D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7844 S= 0.5171 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7844, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.95810517D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24386 LenP2D= 63210. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.009392299 -0.001884581 -0.002372183 + 2 6 0.001852626 0.003492346 -0.001644138 + 3 6 0.003748690 0.001846951 -0.000317214 + 4 6 -0.000435278 -0.000418819 -0.000095154 + 5 6 0.003441184 -0.000320686 0.001420897 + 6 6 0.001428454 -0.001931783 0.003028704 + 7 1 -0.000085323 -0.000321721 0.000183878 + 8 1 -0.001119458 -0.001354099 0.000704429 + 9 6 -0.000689597 0.000411383 0.000229293 + 10 1 -0.000098759 0.000428861 0.000196559 + 11 1 0.000062524 0.000170455 0.000480883 + 12 1 -0.000504951 -0.000383126 -0.000341210 + 13 1 -0.000900358 0.000601074 -0.001217397 + 14 1 0.000008819 0.000309805 -0.000580343 + 15 53 0.002660190 0.000405937 0.000413425 + 16 35 -0.001622393 -0.001185006 0.001205236 + 17 28 0.001331593 0.001446613 -0.000868576 + 18 7 0.000500922 -0.000164127 -0.000325860 + 19 6 0.000019655 0.000465774 -0.000250521 + 20 6 -0.000121057 -0.000416568 0.000320702 + 21 6 -0.000021654 -0.000113786 -0.000153678 + 22 6 -0.000077277 -0.000301759 0.000148363 + 23 6 0.000126928 0.000128186 -0.000107772 + 24 6 0.000081104 0.000203801 -0.000203090 + 25 6 0.000046620 -0.000049859 0.000081866 + 26 6 0.000050561 0.000062114 -0.000101146 + 27 6 -0.000244066 -0.000133473 0.000109217 + 28 6 0.000385496 -0.000097873 0.000114832 + 29 7 -0.000054301 -0.000261109 -0.000573015 + 30 6 -0.000190896 -0.000125980 0.000083992 + 31 1 -0.000019586 -0.000108655 -0.000040337 + 32 1 -0.000052949 -0.000336225 -0.000090719 + 33 1 -0.000140330 -0.000236155 -0.000076926 + 34 1 -0.000013552 -0.000032536 -0.000029853 + 35 1 0.000025496 -0.000068358 -0.000045082 + 36 1 0.000002228 -0.000091152 -0.000045471 + 37 6 -0.000327442 -0.000620727 0.000216886 + 38 1 0.000043913 0.000402049 0.000022538 + 39 1 0.000029037 0.000174933 0.000589003 + 40 1 0.000068907 -0.000124779 0.000019627 + 41 1 -0.000149401 0.000789710 0.000554289 + 42 1 0.000734436 -0.000169290 -0.000038609 + 43 1 -0.000388456 -0.000087761 -0.000606325 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009392299 RMS 0.001226341 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 16 Step number 1 out of a maximum of 40 + Point Number: 16 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27784 + NET REACTION COORDINATE UP TO THIS POINT = 4.63841 + # OF POINTS ALONG THE PATH = 16 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.109557 -1.974776 -1.288259 + 2 6 0 -0.377225 -1.051615 -2.047837 + 3 6 0 1.014004 -1.070116 -2.003199 + 4 6 0 1.706328 -1.993701 -1.210749 + 5 6 0 0.957255 -2.878474 -0.429006 + 6 6 0 -0.436642 -2.872842 -0.453023 + 7 1 0 -0.898694 -0.339898 -2.689903 + 8 1 0 1.570615 -0.368237 -2.626531 + 9 6 0 3.205998 -2.028393 -1.208044 + 10 1 0 3.587341 -2.965057 -0.776112 + 11 1 0 3.609736 -1.935924 -2.228116 + 12 1 0 3.619339 -1.196187 -0.614868 + 13 1 0 1.471117 -3.608969 0.198694 + 14 1 0 -1.004069 -3.578626 0.156409 + 15 53 0 -3.180137 -2.042140 -1.425447 + 16 35 0 -3.375365 -1.014377 2.676087 + 17 28 0 -1.791832 0.068490 1.411358 + 18 7 0 -1.615705 1.534901 0.097226 + 19 6 0 -2.633963 2.175794 -0.502660 + 20 6 0 -2.388115 3.266424 -1.343214 + 21 6 0 -1.082220 3.688883 -1.563252 + 22 6 0 -0.040574 3.013369 -0.937775 + 23 6 0 -0.343763 1.934467 -0.109022 + 24 6 0 0.675614 1.164311 0.630235 + 25 6 0 2.043672 1.420061 0.546850 + 26 6 0 2.912061 0.656593 1.316623 + 27 6 0 2.391202 -0.338595 2.136305 + 28 6 0 1.011395 -0.555287 2.172956 + 29 7 0 0.183715 0.196355 1.426556 + 30 6 0 -4.018465 1.676376 -0.257189 + 31 1 0 -3.229315 3.777866 -1.813900 + 32 1 0 -0.876049 4.544665 -2.209976 + 33 1 0 0.991173 3.332919 -1.081982 + 34 1 0 2.425102 2.207996 -0.101664 + 35 1 0 3.987870 0.840690 1.281163 + 36 1 0 3.045082 -0.952824 2.757183 + 37 6 0 0.405495 -1.617079 3.026915 + 38 1 0 -4.111248 1.249095 0.753956 + 39 1 0 -4.248320 0.861397 -0.964380 + 40 1 0 -4.759834 2.474965 -0.398265 + 41 1 0 0.147112 -2.492503 2.407819 + 42 1 0 -0.540215 -1.270402 3.472936 + 43 1 0 1.100077 -1.939594 3.815101 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.401961 0.000000 + 3 C 2.416415 1.392068 0.000000 + 4 C 2.817015 2.435043 1.400107 0.000000 + 5 C 2.413856 2.781882 2.398221 1.398233 0.000000 + 6 C 1.398912 2.421535 2.785183 2.437080 1.394116 + 7 H 2.163768 1.091201 2.159443 3.421856 3.873057 + 8 H 3.399302 2.143821 1.091325 2.159859 3.392140 + 9 C 4.316633 3.807734 2.520993 1.500074 2.527129 + 10 H 4.827400 4.582175 3.423245 2.161169 2.654304 + 11 H 4.812126 4.087831 2.745548 2.159012 3.340786 + 12 H 4.839640 4.248156 2.954848 2.156552 3.154572 + 13 H 3.397278 3.873414 3.391616 2.156605 1.091643 + 14 H 2.161140 3.411366 3.876744 3.424523 2.163265 + 15 I 2.076214 3.037240 4.343898 4.891420 4.337092 + 16 Br 4.666079 5.595149 6.416026 6.472261 5.646951 + 17 Ni 3.453747 3.901509 4.563808 4.833756 4.430464 + 18 N 3.807044 3.581227 4.255968 5.019734 5.135652 + 19 C 4.490903 4.230438 5.108348 6.060050 6.200637 + 20 C 5.395174 4.815145 5.551177 6.667152 7.055993 + 21 C 5.670397 4.817070 5.218791 6.339718 6.969660 + 22 C 5.113428 4.227252 4.349955 5.310078 5.997359 + 23 C 4.154422 3.560450 3.802494 4.565871 4.995942 + 24 C 4.089171 3.631923 3.470180 3.797977 4.188726 + 25 C 4.983512 4.324618 3.709980 3.854443 4.539824 + 26 C 5.466528 5.005694 4.195875 3.855575 4.400589 + 27 C 5.163336 5.067508 4.423494 3.796209 3.884329 + 28 C 4.300395 4.470984 4.207770 3.741848 3.488600 + 29 N 3.708987 3.734098 3.749207 3.751010 3.673697 + 30 C 4.780770 4.889477 5.993123 6.866731 6.747887 + 31 H 6.153256 5.613646 6.445504 7.618093 7.984495 + 32 H 6.588414 5.620806 5.927970 7.100518 7.850851 + 33 H 5.712026 4.693562 4.498431 5.375957 6.245713 + 34 H 5.603338 4.718653 4.043890 4.404652 5.304140 + 35 H 6.364947 5.806644 4.825153 4.410084 5.093279 + 36 H 5.888210 5.900014 5.176898 4.315109 4.268366 + 37 C 4.587380 5.165801 5.096224 4.448798 3.720073 + 38 H 4.855321 5.204444 6.264891 6.944061 6.642737 + 39 H 4.242713 4.451839 5.701048 6.608337 6.432051 + 40 H 5.823814 5.862176 6.962802 7.901921 7.832328 + 41 H 3.938052 4.712108 4.715058 3.971648 2.975379 + 42 H 4.846574 5.527510 5.695944 5.244714 4.478109 + 43 H 5.561296 6.111054 5.883538 5.062572 4.349062 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.410708 0.000000 + 8 H 3.876372 2.470284 0.000000 + 9 C 3.814706 4.679254 2.728132 0.000000 + 10 H 4.037986 5.538823 3.772891 1.099694 0.000000 + 11 H 4.516851 4.804840 2.602766 1.100955 1.779868 + 12 H 4.391850 5.044961 2.988238 1.102395 1.776492 + 13 H 2.146198 4.964557 4.300481 2.736228 2.417286 + 14 H 1.091564 4.312998 4.967931 4.689309 4.725156 + 15 I 3.026952 3.114717 5.178243 6.389850 6.860916 + 16 Br 4.677746 5.948333 7.279970 7.709023 8.012621 + 17 Ni 3.736828 4.217205 5.272696 6.019675 6.551559 + 18 N 4.595775 3.434685 4.603630 6.135927 6.934264 + 19 C 5.506306 3.758178 5.353634 7.230346 8.075131 + 20 C 6.503173 4.127651 5.525323 7.703730 8.652111 + 21 C 6.686226 4.187374 4.962693 7.155574 8.166964 + 22 C 5.919402 3.879526 4.108903 6.002719 6.994961 + 23 C 4.820496 3.484484 3.912178 5.432579 6.316955 + 24 C 4.325409 3.970441 3.708942 4.469392 5.244773 + 25 C 5.057739 4.715034 3.673165 4.040110 4.833467 + 26 C 5.177101 5.618461 4.289315 3.697227 4.236967 + 27 C 4.596056 5.840865 4.833100 3.834577 4.100149 + 28 C 3.789939 5.228980 4.835576 4.291559 4.597770 + 29 N 3.652072 4.290036 4.320853 4.585282 5.141103 + 30 C 5.793374 4.440319 6.405625 8.174491 8.925271 + 31 H 7.340498 4.811980 6.394518 8.688668 9.644211 + 32 H 7.635402 4.908137 5.504207 7.802055 8.852895 + 33 H 6.398884 4.432448 4.052153 5.802156 6.818955 + 34 H 5.841913 4.923247 3.707031 4.447568 5.344731 + 35 H 6.031089 6.406377 4.751285 3.878030 4.344712 + 36 H 5.110215 6.752762 5.612501 4.111662 4.102109 + 37 C 3.794219 6.001175 5.905807 5.093807 5.138501 + 38 H 5.652424 4.970470 6.806396 8.254300 8.908898 + 39 H 5.360495 3.954812 6.175334 7.998570 8.722086 + 40 H 6.876919 5.299383 7.288590 9.186427 9.970553 + 41 H 2.944460 5.631535 5.646552 4.758849 4.711252 + 42 H 4.241662 6.242991 6.517132 6.043198 6.161411 + 43 H 4.631344 6.990651 6.647195 5.447456 5.321399 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.774788 0.000000 + 13 H 3.641726 3.331404 0.000000 + 14 H 5.447166 5.258021 2.475733 0.000000 + 15 I 6.837977 6.899678 5.169812 3.098117 0.000000 + 16 Br 8.584409 7.732355 6.029741 4.306645 4.232847 + 17 Ni 6.814717 5.914877 5.063704 3.936613 3.798634 + 18 N 6.690221 5.947403 5.999847 5.150316 4.190609 + 19 C 7.672496 7.105395 7.127908 6.016999 4.352105 + 20 C 7.988847 7.518968 8.033815 7.142769 5.367952 + 21 C 7.354927 6.846021 7.929857 7.468603 6.104496 + 22 C 6.283728 5.587450 6.887099 6.751292 5.971001 + 23 C 5.924579 5.075732 5.841076 5.558835 5.058794 + 24 C 5.137187 3.973380 4.858318 5.053839 5.419777 + 25 C 4.627702 3.267579 5.073478 5.867541 6.570006 + 26 C 4.446692 2.768338 4.639084 5.883812 7.205345 + 27 C 4.804628 3.132529 3.911041 5.093688 6.828468 + 28 C 5.294050 3.870928 3.665246 4.155615 5.720855 + 29 N 5.444342 4.232032 4.200660 4.156271 4.945735 + 30 C 8.667336 8.167962 7.634017 6.072289 3.986852 + 31 H 8.921411 8.548856 8.983871 7.934217 5.833163 + 32 H 7.881664 7.463932 8.820013 8.461916 7.022130 + 33 H 5.994265 5.257211 7.075330 7.299593 6.812420 + 34 H 4.805957 3.643905 5.902320 6.731330 7.157847 + 35 H 4.490837 2.807066 5.225443 6.761278 8.186378 + 36 H 5.112584 3.429245 4.009780 5.482197 7.578546 + 37 C 6.163130 4.875297 3.619670 3.751578 5.732448 + 38 H 8.868523 8.222838 7.421046 5.772219 4.055737 + 39 H 8.436295 8.139771 7.351794 5.612052 3.127959 + 40 H 9.636077 9.150673 8.728996 7.145585 4.894363 + 41 H 5.813040 4.782618 2.807084 2.752041 5.095817 + 42 H 7.082867 5.832456 4.498335 4.067236 5.617734 + 43 H 6.543613 5.150142 4.000361 4.527680 6.767134 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.297764 0.000000 + 18 N 4.030602 1.976948 0.000000 + 19 C 4.564132 2.968734 1.344417 0.000000 + 20 C 5.954385 4.262628 2.381104 1.398730 0.000000 + 21 C 6.734328 4.739104 2.771540 2.412924 1.390054 + 22 C 6.356379 4.154231 2.395439 2.759804 2.395697 + 23 C 5.063904 2.808973 1.349083 2.336280 2.734357 + 24 C 5.034146 2.810563 2.381507 3.641407 4.207114 + 25 C 6.310793 4.157548 3.688684 4.853130 5.159663 + 26 C 6.646203 4.741460 4.770641 6.031264 6.479029 + 27 C 5.831067 4.264861 4.870640 6.207945 6.924239 + 28 C 4.439321 2.971062 3.947049 5.282647 6.206899 + 29 N 3.961597 1.979739 2.607055 3.947070 4.869420 + 30 C 4.032101 3.213603 2.432875 1.492153 2.523042 + 31 H 6.568631 5.121340 3.359618 2.154166 1.091209 + 32 H 7.811731 5.829997 3.863800 3.408334 2.161370 + 33 H 7.217252 4.961689 3.379232 3.849177 3.390022 + 34 H 7.193400 4.964801 4.101309 5.075035 5.082202 + 35 H 7.720383 5.832512 5.769202 6.986645 7.309222 + 36 H 6.421254 5.123481 5.914988 7.257160 8.008429 + 37 C 3.844636 3.206152 4.754293 6.006837 7.123965 + 38 H 3.059317 2.684344 2.596289 2.149471 3.381852 + 39 H 4.187312 3.508157 2.917410 2.132364 3.063990 + 40 H 4.852206 4.227871 3.318852 2.149355 2.672898 + 41 H 3.829447 3.363201 4.966523 6.164273 7.325494 + 42 H 2.956111 2.758493 4.519051 5.662633 6.869703 + 43 H 4.709879 4.263041 5.768031 7.037225 8.116546 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390168 0.000000 + 23 C 2.395429 1.393837 0.000000 + 24 C 3.778205 2.527962 1.476066 0.000000 + 25 C 4.401282 3.014435 2.528760 1.394254 0.000000 + 26 C 5.782971 4.399405 3.777012 2.393868 1.389077 + 27 C 6.478578 5.157438 4.205752 2.733170 2.395834 + 28 C 6.029549 4.849597 3.639060 2.334471 2.758953 + 29 N 4.768574 3.684553 2.378501 1.346488 2.393905 + 30 C 3.791770 4.251395 3.686732 4.804592 6.120595 + 31 H 2.163506 3.394130 3.825067 5.296502 6.239934 + 32 H 1.092301 2.159024 3.392708 4.679877 5.088026 + 33 H 2.158075 1.089684 2.164341 2.781029 2.723944 + 34 H 4.078061 2.725301 2.782353 2.164639 1.089449 + 35 H 6.473695 5.086510 4.678890 3.391088 2.157497 + 36 H 7.566124 6.237361 5.294889 3.823683 3.393962 + 37 C 7.171901 6.112183 4.796767 3.681463 4.249538 + 38 H 4.527365 4.748158 3.925355 4.789212 6.160777 + 39 H 4.286901 4.726184 4.138681 5.184562 6.495005 + 40 H 4.044210 4.780414 4.458416 5.685043 6.949371 + 41 H 7.449175 6.445374 5.116006 4.100172 4.729515 + 42 H 7.088828 6.168849 4.810427 3.935355 4.740997 + 43 H 8.085102 6.958646 5.700155 4.467412 4.781122 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.390529 0.000000 + 28 C 2.411325 1.397199 0.000000 + 29 N 2.769075 2.379688 1.344297 0.000000 + 30 C 7.179766 7.132514 6.015431 4.762749 0.000000 + 31 H 7.566969 8.008720 7.256367 5.914097 2.731733 + 32 H 6.473314 7.308305 6.984415 5.766738 4.681371 + 33 H 4.075027 5.079122 5.070816 4.096680 5.340495 + 34 H 2.157666 3.390396 3.848142 3.377273 6.467331 + 35 H 1.092023 2.161326 3.406384 3.861075 8.195505 + 36 H 2.164053 1.091020 2.152961 3.358363 8.117440 + 37 C 3.791775 2.524033 1.491229 2.428761 6.419003 + 38 H 7.070681 6.834729 5.613451 4.472959 1.101631 + 39 H 7.517711 7.425462 6.286054 5.079546 1.103243 + 40 H 8.068785 8.091816 7.007188 5.741142 1.098760 + 41 H 4.330411 3.122336 2.134233 2.862548 6.467910 + 42 H 4.503466 3.353812 2.146819 2.619757 5.890293 + 43 H 4.033096 2.654912 2.149607 3.332739 7.473839 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506535 0.000000 + 33 H 4.306530 2.495439 0.000000 + 34 H 6.112993 4.560987 2.069452 0.000000 + 35 H 8.384163 7.040255 4.558054 2.494791 0.000000 + 36 H 9.090780 8.382739 6.109445 4.306758 2.506826 + 37 C 8.108685 8.187458 6.459763 5.338354 4.682061 + 38 H 3.710306 5.487457 5.809276 6.661491 8.126529 + 39 H 3.204037 5.146862 5.794354 6.862374 8.536846 + 40 H 2.458467 4.759174 5.854710 7.196009 9.056139 + 41 H 8.278931 8.478952 6.843004 5.794949 5.208739 + 42 H 7.788897 8.137769 6.654547 5.802597 5.455652 + 43 H 9.116943 9.069303 7.196713 5.856556 4.742380 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.735217 0.000000 + 38 H 7.750770 5.812251 0.000000 + 39 H 8.386605 6.612962 1.766855 0.000000 + 40 H 9.089736 7.426796 1.803062 1.784863 0.000000 + 41 H 3.300136 1.102909 5.904952 6.476125 7.525156 + 42 H 3.669812 1.101584 5.147135 6.163147 6.842452 + 43 H 2.424036 1.098954 6.833467 7.700282 8.460458 + 41 42 43 + 41 H 0.000000 + 42 H 1.760802 0.000000 + 43 H 1.787259 1.804288 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1671521 0.1324678 0.1253862 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3578.2313610309 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3578.1618346082 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24378 LenP2D= 63180. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.35D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.001879 0.002274 0.001166 + Rot= 1.000000 -0.000442 0.000735 0.000033 Ang= -0.10 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7845 S= 0.5171 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 3 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25368930 A.U. after 22 cycles + NFock= 22 Conv=0.47D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7845 S= 0.5171 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7845, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.96240325D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24378 LenP2D= 63180. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.006838558 0.002292165 0.001191000 + 2 6 -0.003237516 -0.003672372 0.001454095 + 3 6 -0.002719645 -0.001319100 0.000448187 + 4 6 0.001211926 0.000205331 0.000579191 + 5 6 -0.001887486 0.000731461 -0.001197338 + 6 6 -0.002371487 0.001289863 -0.002967995 + 7 1 0.000206816 0.000383952 -0.000211486 + 8 1 0.001094462 0.001405534 -0.000348361 + 9 6 0.000525885 -0.000032969 0.000220564 + 10 1 -0.000233885 0.000409200 0.000023745 + 11 1 -0.000112552 0.000063023 0.000366418 + 12 1 -0.000093773 -0.000052937 -0.000146833 + 13 1 0.000872212 -0.000549750 0.001074644 + 14 1 0.000228409 -0.000136343 0.000069016 + 15 53 -0.000318634 0.000073606 -0.000360011 + 16 35 0.000849503 0.000529788 -0.000666498 + 17 28 -0.001228553 -0.001064244 0.000867210 + 18 7 0.000427284 -0.000066681 0.000283667 + 19 6 -0.000111133 0.000085942 -0.000065225 + 20 6 0.000203344 -0.000024915 -0.000150446 + 21 6 -0.000228243 -0.000052054 -0.000114477 + 22 6 0.000132727 -0.000154159 -0.000141906 + 23 6 -0.000107406 -0.000105458 -0.000136897 + 24 6 -0.000311144 -0.000185936 -0.000058685 + 25 6 0.000155362 0.000091542 -0.000169744 + 26 6 0.000038794 -0.000166841 0.000156147 + 27 6 0.000386268 0.000111036 -0.000112601 + 28 6 -0.000328053 -0.000114319 -0.000070472 + 29 7 -0.000244544 0.000074658 -0.000090189 + 30 6 -0.000203401 -0.000299463 0.000159267 + 31 1 -0.000082336 0.000028280 -0.000062133 + 32 1 -0.000068563 -0.000223383 -0.000071141 + 33 1 -0.000061040 -0.000129319 -0.000176049 + 34 1 0.000112065 -0.000010528 -0.000025871 + 35 1 0.000178539 -0.000008065 0.000044932 + 36 1 0.000135592 -0.000088149 0.000077974 + 37 6 -0.000352569 -0.000586149 0.000159343 + 38 1 0.000042201 0.000559815 -0.000434838 + 39 1 0.000170641 0.000439689 0.000778658 + 40 1 0.000214967 -0.000355464 0.000077474 + 41 1 -0.000075451 0.000827985 0.000454592 + 42 1 0.000810505 -0.000181306 -0.000091149 + 43 1 -0.000458646 -0.000022960 -0.000615779 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006838558 RMS 0.001002574 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 17 Step number 1 out of a maximum of 40 + Point Number: 17 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27500 + NET REACTION COORDINATE UP TO THIS POINT = 4.91341 + # OF POINTS ALONG THE PATH = 17 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.096478 -1.965852 -1.296307 + 2 6 0 -0.377532 -1.053146 -2.060148 + 3 6 0 1.014886 -1.062963 -2.004731 + 4 6 0 1.711125 -1.980354 -1.206392 + 5 6 0 0.957181 -2.875076 -0.438681 + 6 6 0 -0.437471 -2.875779 -0.476592 + 7 1 0 -0.892281 -0.333968 -2.699005 + 8 1 0 1.579233 -0.344500 -2.611924 + 9 6 0 3.209593 -2.010379 -1.194536 + 10 1 0 3.587345 -2.943721 -0.755469 + 11 1 0 3.616035 -1.923796 -2.212760 + 12 1 0 3.619751 -1.175603 -0.607313 + 13 1 0 1.473609 -3.600816 0.198844 + 14 1 0 -1.002994 -3.583714 0.131170 + 15 53 0 -3.171460 -2.035606 -1.450578 + 16 35 0 -3.380689 -1.006301 2.681702 + 17 28 0 -1.799382 0.070761 1.428198 + 18 7 0 -1.616172 1.534223 0.104703 + 19 6 0 -2.634746 2.174685 -0.495783 + 20 6 0 -2.388632 3.255121 -1.349761 + 21 6 0 -1.082048 3.669683 -1.580937 + 22 6 0 -0.039667 2.995787 -0.955072 + 23 6 0 -0.343381 1.925883 -0.113864 + 24 6 0 0.675487 1.157158 0.627388 + 25 6 0 2.044296 1.411570 0.544370 + 26 6 0 2.911318 0.648258 1.315777 + 27 6 0 2.389310 -0.347000 2.134623 + 28 6 0 1.008884 -0.560765 2.172097 + 29 7 0 0.181755 0.192629 1.426932 + 30 6 0 -4.019564 1.685980 -0.232528 + 31 1 0 -3.230320 3.765983 -1.819893 + 32 1 0 -0.876111 4.518425 -2.236539 + 33 1 0 0.992688 3.310112 -1.107940 + 34 1 0 2.427530 2.199314 -0.103571 + 35 1 0 3.987231 0.831748 1.281629 + 36 1 0 3.042374 -0.962668 2.754858 + 37 6 0 0.399620 -1.619689 3.026948 + 38 1 0 -4.111858 1.293329 0.792922 + 39 1 0 -4.250935 0.845855 -0.909983 + 40 1 0 -4.760123 2.480383 -0.399960 + 41 1 0 0.111844 -2.483505 2.404799 + 42 1 0 -0.530590 -1.259202 3.493564 + 43 1 0 1.101339 -1.962482 3.799744 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390456 0.000000 + 3 C 2.403108 1.393554 0.000000 + 4 C 2.809080 2.439488 1.401322 0.000000 + 5 C 2.404105 2.780295 2.395745 1.399407 0.000000 + 6 C 1.390752 2.415209 2.780441 2.439439 1.395167 + 7 H 2.161551 1.091019 2.156556 3.422895 3.871279 + 8 H 3.393974 2.153036 1.096977 2.160772 3.393191 + 9 C 4.307504 3.812223 2.524036 1.498815 2.528315 + 10 H 4.815281 4.582216 3.422785 2.156759 2.650063 + 11 H 4.800982 4.090219 2.747778 2.155146 3.334935 + 12 H 4.831358 4.254879 2.958173 2.156240 3.163215 + 13 H 3.393217 3.875614 3.392177 2.158008 1.095369 + 14 H 2.159608 3.405414 3.871446 3.424365 2.160829 + 15 I 2.081878 3.023713 4.333429 4.889000 4.332934 + 16 Br 4.686461 5.613046 6.425491 6.480172 5.660938 + 17 Ni 3.473442 3.931079 4.581532 4.844771 4.445428 + 18 N 3.805711 3.593784 4.256471 5.014193 5.134133 + 19 C 4.489004 4.238059 5.106770 6.054413 6.197199 + 20 C 5.378762 4.807321 5.537036 6.651223 7.042999 + 21 C 5.642737 4.799073 5.193714 6.313876 6.949609 + 22 C 5.084403 4.210606 4.322883 5.281138 5.977240 + 23 C 4.136536 3.558623 3.788596 4.546790 4.984593 + 24 C 4.073531 3.635539 3.460084 3.778794 4.180283 + 25 C 4.965836 4.327076 3.698772 3.831621 4.530291 + 26 C 5.451512 5.010806 4.189333 3.835545 4.394390 + 27 C 5.151959 5.074461 4.419943 3.780233 3.881244 + 28 C 4.293791 4.480679 4.206915 3.731296 3.489250 + 29 N 3.702560 3.744927 3.747923 3.741019 3.673228 + 30 C 4.797076 4.909930 6.003589 6.872498 6.753793 + 31 H 6.138515 5.605367 6.432313 7.603595 7.971610 + 32 H 6.555795 5.596615 5.897584 7.070299 7.826692 + 33 H 5.677666 4.671426 4.464136 5.339932 6.221392 + 34 H 5.584788 4.719646 4.031429 4.381675 5.293737 + 35 H 6.349522 5.811321 4.819225 4.390767 5.087359 + 36 H 5.877790 5.906625 5.174404 4.301095 4.266618 + 37 C 4.587884 5.177208 5.099637 4.446493 3.727929 + 38 H 4.907103 5.252728 6.297815 6.972905 6.677395 + 39 H 4.243294 4.464565 5.707094 6.604656 6.418093 + 40 H 5.830501 5.869341 6.962852 7.900985 7.833901 + 41 H 3.927619 4.713933 4.719892 3.981402 2.992206 + 42 H 4.874674 5.559640 5.714740 5.256894 4.504116 + 43 H 5.549788 6.111651 5.874397 5.043170 4.337955 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.406872 0.000000 + 8 H 3.877385 2.473070 0.000000 + 9 C 3.816469 4.679653 2.728042 0.000000 + 10 H 4.035039 5.536713 3.772915 1.098455 0.000000 + 11 H 4.511259 4.805091 2.608077 1.099760 1.778979 + 12 H 4.400993 5.044002 2.978743 1.099960 1.774610 + 13 H 2.152700 4.966614 4.302925 2.735807 2.410471 + 14 H 1.091036 4.310799 4.968396 4.688152 4.718785 + 15 I 3.021463 3.106251 5.174712 6.386238 6.854874 + 16 Br 4.704498 5.966256 7.284318 7.711369 8.007574 + 17 Ni 3.763659 4.245049 5.282998 6.024924 6.547697 + 18 N 4.601669 3.446002 4.595680 6.127008 6.918704 + 19 C 5.507774 3.766126 5.346210 7.222141 8.061013 + 20 C 6.492872 4.115954 5.504024 7.686983 8.630824 + 21 C 6.669193 4.161166 4.925344 7.129558 8.137674 + 22 C 5.904446 3.854286 4.064912 5.973000 6.962242 + 23 C 4.816262 3.477235 3.884763 5.411620 6.290890 + 24 C 4.326896 3.968153 3.683053 4.446841 5.216169 + 25 C 5.057953 4.710612 3.641738 4.011414 4.799910 + 26 C 5.181295 5.616993 4.264605 3.668650 4.201118 + 27 C 4.604765 5.842342 4.815178 3.810904 4.065819 + 28 C 3.803523 5.233880 4.822751 4.275362 4.571388 + 29 N 3.663601 4.295836 4.307413 4.570901 5.118360 + 30 C 5.805222 4.465825 6.413338 8.176139 8.920352 + 31 H 7.329221 4.800923 6.376142 8.673518 9.624640 + 32 H 7.613414 4.874408 5.460556 7.772003 8.820410 + 33 H 6.380377 4.400445 3.995271 5.764528 6.779889 + 34 H 5.839858 4.916802 3.671843 4.418522 5.312339 + 35 H 6.034492 6.404216 4.726709 3.848870 4.308578 + 36 H 5.119725 6.754361 5.596898 4.089422 4.067427 + 37 C 3.814876 6.009045 5.900379 5.086209 5.120677 + 38 H 5.700373 5.020690 6.831104 8.274547 8.923443 + 39 H 5.346110 3.984110 6.189055 7.993655 8.707663 + 40 H 6.883289 5.307200 7.284242 9.182302 9.961301 + 41 H 2.959398 5.628285 5.647661 4.772327 4.719979 + 42 H 4.287672 6.271745 6.524187 6.044131 6.152177 + 43 H 4.635633 6.990015 6.629912 5.421242 5.281385 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.771233 0.000000 + 13 H 3.635687 3.337285 0.000000 + 14 H 5.439187 5.264421 2.477586 0.000000 + 15 I 6.831069 6.897192 5.171763 3.098517 0.000000 + 16 Br 8.587881 7.736436 6.038236 4.336093 4.263682 + 17 Ni 6.823604 5.921464 5.069936 3.958750 3.821875 + 18 N 6.686143 5.938435 5.993682 5.154606 4.193030 + 19 C 7.669277 7.096168 7.121621 6.017877 4.350431 + 20 C 7.976338 7.502214 8.019909 7.133218 5.349277 + 21 C 7.331997 6.821412 7.909434 7.453142 6.077249 + 22 C 6.256854 5.559925 6.865617 6.737785 5.947148 + 23 C 5.907822 5.056592 5.826116 5.554348 5.047596 + 24 C 5.119135 3.954106 4.843445 5.053652 5.413934 + 25 C 4.603998 3.240663 5.056588 5.865967 6.562541 + 26 C 4.422970 2.743469 4.622681 5.885127 7.201114 + 27 C 4.784441 3.117496 3.895262 5.098810 6.828412 + 28 C 5.280347 3.862613 3.653985 4.165483 5.724876 + 29 N 5.433312 4.222561 4.191337 4.164540 4.948651 + 30 C 8.674916 8.166288 7.636180 6.082898 4.006636 + 31 H 8.910696 8.533059 8.970617 7.923741 5.813630 + 32 H 7.853798 7.435665 8.796269 8.441966 6.988683 + 33 H 5.957882 5.222425 7.049815 7.283060 6.784853 + 34 H 4.781344 3.614583 5.885824 6.728076 7.148263 + 35 H 4.465598 2.780756 5.209448 6.761820 8.181292 + 36 H 5.092159 3.418026 3.994253 5.488044 7.579487 + 37 C 6.155676 4.875891 3.616143 3.769649 5.742285 + 38 H 8.894062 8.236144 7.450035 5.821383 4.123039 + 39 H 8.441410 8.131765 7.332992 5.590546 3.124152 + 40 H 9.635510 9.145027 8.729201 7.153418 4.901205 + 41 H 5.823614 4.805085 2.822946 2.760926 5.083761 + 42 H 7.085077 5.835196 4.511668 4.114877 5.658757 + 43 H 6.517315 5.136510 3.973563 4.529354 6.769641 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.287327 0.000000 + 18 N 4.026004 1.981648 0.000000 + 19 C 4.557578 2.970864 1.344719 0.000000 + 20 C 5.949503 4.266664 2.381942 1.398996 0.000000 + 21 C 6.731914 4.745704 2.772519 2.413182 1.390132 + 22 C 6.356514 4.163215 2.396802 2.760360 2.395970 + 23 C 5.063411 2.817690 1.349506 2.336262 2.734478 + 24 C 5.035208 2.818959 2.380562 3.640675 4.207064 + 25 C 6.312270 4.165667 3.688817 4.853627 5.161130 + 26 C 6.647757 4.747298 4.769675 6.030801 6.479992 + 27 C 5.833255 4.268337 4.868619 6.206373 6.924228 + 28 C 4.441458 2.972973 3.943857 5.279802 6.205448 + 29 N 3.962688 1.984883 2.603979 3.944370 4.867830 + 30 C 4.018616 3.208762 2.431677 1.491931 2.523955 + 31 H 6.562139 5.123704 3.360104 2.154113 1.091074 + 32 H 7.809264 5.836475 3.864527 3.408246 2.161026 + 33 H 7.219366 4.972027 3.380893 3.849962 3.390403 + 34 H 7.195076 4.974318 4.103321 5.077507 5.085582 + 35 H 7.721715 5.838277 5.768600 6.986648 7.310854 + 36 H 6.423628 5.125486 5.912684 7.255297 8.008337 + 37 C 3.845280 3.201442 4.748694 6.001191 7.119951 + 38 H 3.064375 2.691801 2.600025 2.149282 3.377755 + 39 H 4.133765 3.475338 2.906100 2.132937 3.076709 + 40 H 4.853499 4.232544 3.321797 2.149387 2.669514 + 41 H 3.802183 3.336287 4.941520 6.136438 7.299379 + 42 H 2.974247 2.764845 4.523946 5.668681 6.876716 + 43 H 4.717296 4.262920 5.767594 7.037474 8.119155 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390109 0.000000 + 23 C 2.395573 1.394478 0.000000 + 24 C 3.778678 2.529067 1.475969 0.000000 + 25 C 4.403412 3.016782 2.529583 1.394724 0.000000 + 26 C 5.785061 4.401813 3.777468 2.394118 1.389043 + 27 C 6.479927 5.159493 4.205863 2.733393 2.395935 + 28 C 6.029424 4.850537 3.638359 2.334211 2.758927 + 29 N 4.768058 3.685196 2.377812 1.346609 2.394533 + 30 C 3.792398 4.251735 3.685914 4.802355 6.119581 + 31 H 2.163665 3.394317 3.825039 5.296270 6.241360 + 32 H 1.092056 2.158755 3.392761 4.680561 5.090656 + 33 H 2.158136 1.089920 2.165493 2.783378 2.727723 + 34 H 4.081879 2.728825 2.784388 2.165651 1.089604 + 35 H 6.476554 5.089381 4.679608 3.391397 2.157485 + 36 H 7.567605 6.239545 5.294962 3.823865 3.394027 + 37 C 7.169756 6.111635 4.794563 3.680336 4.249315 + 38 H 4.523496 4.747273 3.927316 4.792141 6.162304 + 39 H 4.297212 4.728533 4.131494 5.170111 6.485762 + 40 H 4.041952 4.780847 4.460598 5.687901 6.952283 + 41 H 7.427866 6.429178 5.098392 4.090393 4.729394 + 42 H 7.095673 6.175460 4.815948 3.938068 4.739283 + 43 H 8.089511 6.963807 5.702888 4.469602 4.782348 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.390517 0.000000 + 28 C 2.411282 1.397382 0.000000 + 29 N 2.769561 2.380194 1.344253 0.000000 + 30 C 7.177134 7.128119 6.009607 4.757625 0.000000 + 31 H 7.567850 8.008437 7.254487 5.912105 2.732956 + 32 H 6.476246 7.310430 6.984801 5.766507 4.681891 + 33 H 4.079339 5.083230 5.073716 4.099011 5.341051 + 34 H 2.157399 3.390381 3.848280 3.378273 6.468784 + 35 H 1.091982 2.161110 3.406257 3.861507 8.193361 + 36 H 2.164073 1.090978 2.153188 3.358755 8.112385 + 37 C 3.792139 2.524847 1.491071 2.427347 6.409432 + 38 H 7.072093 6.837838 5.617988 4.477569 1.101926 + 39 H 7.502728 7.401715 6.256476 5.053377 1.103761 + 40 H 8.071645 8.095221 7.010385 5.743998 1.098880 + 41 H 4.339466 3.134406 2.134422 2.850054 6.434954 + 42 H 4.497543 3.347335 2.145709 2.624161 5.893284 + 43 H 4.032627 2.653541 2.150021 3.334723 7.469548 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506404 0.000000 + 33 H 4.306797 2.495229 0.000000 + 34 H 6.116493 4.565290 2.073982 0.000000 + 35 H 8.385835 7.044231 4.562851 2.494330 0.000000 + 36 H 9.090389 8.385162 6.113842 4.306597 2.506609 + 37 C 8.103937 8.185856 6.461576 5.338291 4.682589 + 38 H 3.703773 5.481692 5.808364 6.662440 8.126939 + 39 H 3.224398 5.161101 5.797184 6.861782 8.524714 + 40 H 2.451382 4.755227 5.855299 7.199250 9.058805 + 41 H 8.250708 8.458434 6.832366 5.795094 5.222168 + 42 H 7.795759 8.144596 6.661295 5.800964 5.447517 + 43 H 9.119150 9.074645 7.203986 5.857917 4.740992 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.736760 0.000000 + 38 H 7.753822 5.816355 0.000000 + 39 H 8.360273 6.573127 1.766200 0.000000 + 40 H 9.093208 7.428139 1.803418 1.786359 0.000000 + 41 H 3.320164 1.102753 5.890864 6.411416 7.499529 + 42 H 3.660559 1.101350 5.160849 6.137056 6.858059 + 43 H 2.420543 1.098695 6.842420 7.662580 8.469552 + 41 42 43 + 41 H 0.000000 + 42 H 1.759844 0.000000 + 43 H 1.787859 1.803203 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1666247 0.1326122 0.1252700 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3577.5578025390 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3577.4882752414 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24379 LenP2D= 63162. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.31D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.001486 0.002899 -0.001938 + Rot= 0.999999 -0.000672 0.000776 0.000152 Ang= -0.12 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7846 S= 0.5171 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 3 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25393529 A.U. after 22 cycles + NFock= 22 Conv=0.56D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7845 S= 0.5171 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7845, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.96078582D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24379 LenP2D= 63162. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.005450385 -0.001658853 -0.001176509 + 2 6 0.005231022 0.003734350 -0.000925824 + 3 6 0.001012762 0.001523204 -0.000730713 + 4 6 -0.002178775 -0.000432324 -0.000453922 + 5 6 0.000115538 -0.000426757 0.000431102 + 6 6 0.003795134 -0.000944995 0.002833301 + 7 1 -0.000489247 -0.000210704 -0.000193327 + 8 1 -0.001426719 -0.001346376 0.000804928 + 9 6 -0.000222604 -0.000349354 -0.000201872 + 10 1 0.000289329 -0.000167355 0.000283146 + 11 1 0.000300026 -0.000048448 -0.000337793 + 12 1 0.000311647 0.001041685 0.000746409 + 13 1 -0.000722882 0.000504193 -0.000699863 + 14 1 -0.000443255 -0.000211917 -0.000278332 + 15 53 -0.000096698 0.000126990 0.000165410 + 16 35 -0.000151142 -0.000172823 0.000178518 + 17 28 0.000950080 0.000304695 -0.000845438 + 18 7 0.000484272 0.000162390 -0.000009391 + 19 6 0.000084811 0.000053156 0.000081146 + 20 6 0.000177316 -0.000254323 0.000201484 + 21 6 -0.000275358 -0.000201649 -0.000077091 + 22 6 0.000037342 -0.000477194 0.000207398 + 23 6 -0.000492160 -0.000116758 0.000083865 + 24 6 -0.000379437 -0.000198077 0.000140198 + 25 6 -0.000067154 0.000091244 -0.000108148 + 26 6 -0.000011119 -0.000150038 0.000091961 + 27 6 0.000084247 0.000049735 -0.000014604 + 28 6 -0.000179439 -0.000041023 -0.000020728 + 29 7 -0.000422535 -0.000018804 -0.000135908 + 30 6 -0.000477901 -0.000482546 0.000074723 + 31 1 -0.000119657 0.000062200 -0.000134392 + 32 1 -0.000021888 -0.000107237 -0.000200234 + 33 1 -0.000177343 -0.000277979 -0.000154782 + 34 1 -0.000021091 -0.000082083 -0.000035897 + 35 1 0.000210327 0.000013216 0.000029742 + 36 1 0.000140416 -0.000087808 0.000105762 + 37 6 -0.000270225 -0.000582398 0.000172772 + 38 1 0.000098216 0.000621388 -0.000669732 + 39 1 0.000263965 0.000716433 0.000931829 + 40 1 0.000261462 -0.000485242 0.000051329 + 41 1 -0.000055966 0.000765185 0.000394784 + 42 1 0.000639127 -0.000178043 -0.000054246 + 43 1 -0.000334061 -0.000058954 -0.000551061 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005450385 RMS 0.000989622 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 18 Step number 1 out of a maximum of 40 + Point Number: 18 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27985 + NET REACTION COORDINATE UP TO THIS POINT = 5.19326 + # OF POINTS ALONG THE PATH = 18 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.098436 -1.958854 -1.310650 + 2 6 0 -0.362074 -1.028374 -2.057772 + 3 6 0 1.023921 -1.048298 -2.004472 + 4 6 0 1.710250 -1.976007 -1.211168 + 5 6 0 0.956709 -2.870686 -0.446152 + 6 6 0 -0.433672 -2.866934 -0.481349 + 7 1 0 -0.882236 -0.315727 -2.701203 + 8 1 0 1.583829 -0.337470 -2.613752 + 9 6 0 3.211982 -1.996604 -1.182753 + 10 1 0 3.596897 -2.920309 -0.723422 + 11 1 0 3.632323 -1.921584 -2.198651 + 12 1 0 3.604344 -1.144324 -0.598484 + 13 1 0 1.468554 -3.600242 0.186727 + 14 1 0 -1.006900 -3.583940 0.111496 + 15 53 0 -3.170619 -2.022794 -1.467079 + 16 35 0 -3.375033 -0.998187 2.686507 + 17 28 0 -1.794691 0.060068 1.416942 + 18 7 0 -1.618316 1.531832 0.109894 + 19 6 0 -2.637006 2.174016 -0.487883 + 20 6 0 -2.390194 3.244927 -1.353634 + 21 6 0 -1.082281 3.648649 -1.598640 + 22 6 0 -0.040313 2.975826 -0.970745 + 23 6 0 -0.345571 1.916212 -0.116318 + 24 6 0 0.672806 1.149291 0.627061 + 25 6 0 2.041827 1.404125 0.544151 + 26 6 0 2.909058 0.641888 1.316649 + 27 6 0 2.386729 -0.352637 2.136393 + 28 6 0 1.006302 -0.566643 2.173054 + 29 7 0 0.179214 0.185154 1.426269 + 30 6 0 -4.021886 1.695112 -0.209378 + 31 1 0 -3.231564 3.755967 -1.824960 + 32 1 0 -0.874998 4.488316 -2.267078 + 33 1 0 0.993465 3.281307 -1.135863 + 34 1 0 2.425296 2.190257 -0.105599 + 35 1 0 3.985398 0.825203 1.282414 + 36 1 0 3.040190 -0.968409 2.756507 + 37 6 0 0.396199 -1.624966 3.027452 + 38 1 0 -4.112932 1.334153 0.827345 + 39 1 0 -4.252572 0.834265 -0.859505 + 40 1 0 -4.762268 2.483827 -0.400818 + 41 1 0 0.080493 -2.475236 2.399879 + 42 1 0 -0.518825 -1.253287 3.515348 + 43 1 0 1.106601 -1.988884 3.783240 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.402217 0.000000 + 3 C 2.411410 1.387162 0.000000 + 4 C 2.810499 2.430900 1.400365 0.000000 + 5 C 2.408820 2.780400 2.398744 1.397685 0.000000 + 6 C 1.397948 2.422919 2.784226 2.433678 1.390832 + 7 H 2.163387 1.091987 2.157667 3.420193 3.872311 + 8 H 3.394334 2.138457 1.090869 2.160562 3.392484 + 9 C 4.312480 3.804866 2.522324 1.502142 2.528409 + 10 H 4.828600 4.586214 3.430119 2.165419 2.655171 + 11 H 4.813524 4.095470 2.757552 2.161585 3.336308 + 12 H 4.825637 4.227935 2.940171 2.157468 3.164411 + 13 H 3.394957 3.873433 3.392855 2.156540 1.093057 + 14 H 2.161431 3.413568 3.876987 3.423126 2.162282 + 15 I 2.079062 3.037386 4.339653 4.887797 4.335441 + 16 Br 4.699259 5.620233 6.431064 6.481365 5.664256 + 17 Ni 3.464185 3.912894 4.569368 4.830857 4.430648 + 18 N 3.804354 3.582119 4.255470 5.012932 5.130507 + 19 C 4.486063 4.230268 5.107420 6.053468 6.193993 + 20 C 5.361886 4.782277 5.523726 6.640187 7.030363 + 21 C 5.614917 4.754371 5.163536 6.291671 6.927297 + 22 C 5.058283 4.161584 4.288912 5.257654 5.954071 + 23 C 4.124242 3.527053 3.772129 4.535909 4.971833 + 24 C 4.068487 3.608536 3.446396 3.771321 4.170444 + 25 C 4.960964 4.297184 3.680488 3.823137 4.520198 + 26 C 5.452208 4.987665 4.176161 3.831498 4.388315 + 27 C 5.158334 5.059996 4.414516 3.781417 3.880086 + 28 C 4.301670 4.470519 4.205237 3.732935 3.488741 + 29 N 3.704037 3.728832 3.742315 3.737748 3.667236 + 30 C 4.807372 4.922211 6.017377 6.880268 6.759363 + 31 H 6.121596 5.583735 6.420463 7.593010 7.959603 + 32 H 6.521555 5.544436 5.859091 7.041727 7.799092 + 33 H 5.644988 4.610939 4.415982 5.306487 6.190644 + 34 H 5.575298 4.684015 4.007220 4.369362 5.280707 + 35 H 6.349828 5.787323 4.804578 4.386459 5.081387 + 36 H 5.886508 5.895446 5.170943 4.304235 4.268088 + 37 C 4.600494 5.175945 5.103610 4.451500 3.732548 + 38 H 4.949960 5.289080 6.331075 7.001581 6.708482 + 39 H 4.237171 4.476744 5.718074 6.601253 6.405789 + 40 H 5.829998 5.868795 6.966175 7.901916 7.834511 + 41 H 3.927410 4.707434 4.724882 3.993119 3.004003 + 42 H 4.911622 5.579859 5.735024 5.275515 4.526220 + 43 H 5.550748 6.098935 5.864226 5.030772 4.322939 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411395 0.000000 + 8 H 3.875001 2.467710 0.000000 + 9 C 3.813166 4.679065 2.729719 0.000000 + 10 H 4.038185 5.545998 3.781117 1.101079 0.000000 + 11 H 4.513881 4.817943 2.622604 1.101981 1.781855 + 12 H 4.391660 5.023683 2.965603 1.105305 1.780389 + 13 H 2.145351 4.965319 4.301355 2.736178 2.412576 + 14 H 1.092774 4.313703 4.967738 4.689742 4.725721 + 15 I 3.029045 3.110279 5.173001 6.388984 6.867156 + 16 Br 4.709472 5.975551 7.288319 7.704334 7.995622 + 17 Ni 3.744759 4.234727 5.274365 6.004589 6.521735 + 18 N 4.593701 3.443480 4.600681 6.119851 6.907562 + 19 C 5.501445 3.765212 5.351853 7.217172 8.054140 + 20 C 6.476395 4.094891 5.496755 7.673800 8.616992 + 21 C 6.642428 4.119702 4.901810 7.105106 8.112455 + 22 C 5.876400 3.812826 4.039213 5.945370 6.932162 + 23 C 4.797864 3.457050 3.877995 5.394775 6.269255 + 24 C 4.310792 3.954968 3.680121 4.429390 5.189966 + 25 C 5.041992 4.694716 3.635281 3.989538 4.767149 + 26 C 5.168992 5.606610 4.261857 3.646973 4.162242 + 27 C 4.596621 5.838650 4.817547 3.794786 4.029390 + 28 C 3.796145 5.233346 4.826962 4.262775 4.543181 + 29 N 3.651011 4.291105 4.309043 4.556835 5.093685 + 30 C 5.810465 4.484425 6.429342 8.179552 8.922567 + 31 H 7.314117 4.781824 6.369178 8.661627 9.613216 + 32 H 7.581774 4.823624 5.427174 7.741663 8.790247 + 33 H 6.345548 4.348241 3.953256 5.725414 6.738547 + 34 H 5.821517 4.894577 3.659003 4.394193 5.279416 + 35 H 6.022533 6.392557 4.722230 3.825940 4.266517 + 36 H 5.114277 6.752631 5.599889 4.074858 4.028615 + 37 C 3.813510 6.013816 5.906885 5.078639 5.098179 + 38 H 5.735744 5.060647 6.862110 8.293901 8.941297 + 39 H 5.331591 4.009177 6.205958 7.989860 8.702270 + 40 H 6.882868 5.308853 7.289014 9.180105 9.959136 + 41 H 2.952841 5.622399 5.653898 4.782318 4.724214 + 42 H 4.310997 6.297348 6.544138 6.045130 6.138836 + 43 H 4.618456 6.985909 6.623928 5.393865 5.232507 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.779171 0.000000 + 13 H 3.631778 3.348087 0.000000 + 14 H 5.442664 5.264918 2.476651 0.000000 + 15 I 6.842912 6.886674 5.171590 3.100122 0.000000 + 16 Br 8.591883 7.715194 6.039861 4.350270 4.282975 + 17 Ni 6.815566 5.887451 5.055697 3.950139 3.814324 + 18 N 6.695123 5.910988 5.989395 5.152179 4.187105 + 19 C 7.681481 7.069516 7.117077 6.014196 4.342439 + 20 C 7.979824 7.467948 8.007433 7.119939 5.326426 + 21 C 7.322226 6.777710 7.889279 7.432401 6.045141 + 22 C 6.243447 5.513414 6.845516 6.718338 5.918730 + 23 C 5.906642 5.020079 5.814994 5.544450 5.032020 + 24 C 5.116020 3.918742 4.835821 5.048830 5.405502 + 25 C 4.594886 3.200260 5.049760 5.861972 6.554266 + 26 C 4.410423 2.709559 4.620330 5.885978 7.198065 + 27 C 4.775531 3.096596 3.897586 5.104727 6.830706 + 28 C 5.276708 3.842520 3.655392 4.172179 5.728666 + 29 N 5.431606 4.195075 4.186656 4.164320 4.946502 + 30 C 8.696241 8.146974 7.638233 6.087815 4.016129 + 31 H 8.915558 8.499808 8.958338 7.910324 5.790153 + 32 H 7.836290 7.387512 8.771440 8.416432 6.950139 + 33 H 5.929854 5.166399 7.023580 7.258718 6.751502 + 34 H 4.769173 3.571067 5.876281 6.720747 7.135663 + 35 H 4.448293 2.749912 5.207647 6.762738 8.177981 + 36 H 5.080625 3.406638 4.000044 5.496910 7.584495 + 37 C 6.154074 4.865246 3.622344 3.782732 5.751631 + 38 H 8.930030 8.229956 7.477408 5.860675 4.173898 + 39 H 8.459289 8.106421 7.313736 5.567563 3.114892 + 40 H 9.649300 9.121553 8.728359 7.154233 4.896927 + 41 H 5.836823 4.814461 2.844362 2.765564 5.072258 + 42 H 7.094253 5.825462 4.531842 4.154078 5.696379 + 43 H 6.493598 5.113854 3.957574 4.526896 6.772120 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.286740 0.000000 + 18 N 4.015717 1.976251 0.000000 + 19 C 4.548000 2.967597 1.344421 0.000000 + 20 C 5.941099 4.263102 2.381681 1.399032 0.000000 + 21 C 6.724008 4.741221 2.772605 2.413606 1.390559 + 22 C 6.347332 4.156986 2.396455 2.760230 2.396030 + 23 C 5.052444 2.810001 1.348630 2.335637 2.734395 + 24 C 5.023741 2.810491 2.379714 3.639783 4.206758 + 25 C 6.301044 4.157778 3.688026 4.852763 5.160712 + 26 C 6.637481 4.740657 4.769211 6.030140 6.479838 + 27 C 5.823853 4.262888 4.868091 6.205540 6.923998 + 28 C 4.432376 2.968170 3.943203 5.278778 6.204980 + 29 N 3.952362 1.977887 2.603363 3.943431 4.867436 + 30 C 4.007297 3.206038 2.430173 1.491578 2.524612 + 31 H 6.555601 5.121934 3.360507 2.154958 1.091428 + 32 H 7.803198 5.833286 3.865659 3.409721 2.162456 + 33 H 7.211682 4.966589 3.381416 3.850492 3.390854 + 34 H 7.183720 4.966299 4.102531 5.076742 5.085161 + 35 H 7.711820 5.832063 5.768513 6.986379 7.311087 + 36 H 6.415674 5.121355 5.912483 7.254755 8.008404 + 37 C 3.838136 3.198919 4.747187 5.999182 7.118550 + 38 H 3.072587 2.710195 2.603252 2.147918 3.372766 + 39 H 4.086827 3.438426 2.892341 2.131452 3.086083 + 40 H 4.855967 4.240916 3.324388 2.149488 2.667183 + 41 H 3.768884 3.303066 4.917985 6.110607 7.274161 + 42 H 2.984958 2.784967 4.534631 5.679697 6.887883 + 43 H 4.719040 4.267911 5.771835 7.041791 8.124520 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390195 0.000000 + 23 C 2.396113 1.394994 0.000000 + 24 C 3.779004 2.529378 1.475762 0.000000 + 25 C 4.403350 3.016697 2.529451 1.395002 0.000000 + 26 C 5.785353 4.402071 3.777553 2.394538 1.389190 + 27 C 6.480340 5.159797 4.205693 2.733387 2.395914 + 28 C 6.029639 4.850563 3.637768 2.333611 2.758543 + 29 N 4.768359 3.685338 2.377296 1.346078 2.394441 + 30 C 3.793103 4.251216 3.684133 4.799759 6.117278 + 31 H 2.163829 3.394465 3.825325 5.296346 6.241194 + 32 H 1.093077 2.159816 3.394374 4.681969 5.091474 + 33 H 2.158199 1.090541 2.167019 2.784999 2.728612 + 34 H 4.081566 2.728520 2.784406 2.166015 1.089599 + 35 H 6.477167 5.090015 4.680176 3.392313 2.158159 + 36 H 7.568310 6.240104 5.295049 3.824095 3.394137 + 37 C 7.169215 6.110925 4.793063 3.678979 4.248560 + 38 H 4.519639 4.744939 3.927124 4.793493 6.161668 + 39 H 4.303234 4.726710 4.121601 5.154461 6.474137 + 40 H 4.041521 4.781604 4.462100 5.690127 6.953734 + 41 H 7.405550 6.410131 5.079134 4.078101 4.726520 + 42 H 7.106289 6.183802 4.823354 3.941391 4.737804 + 43 H 8.095531 6.968797 5.706587 4.471888 4.783184 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.390643 0.000000 + 28 C 2.411319 1.397398 0.000000 + 29 N 2.769959 2.380466 1.344233 0.000000 + 30 C 7.174679 7.125045 6.006180 4.754425 0.000000 + 31 H 7.567988 8.008631 7.254557 5.912242 2.735295 + 32 H 6.477437 7.311925 6.986177 5.767962 4.683911 + 33 H 4.080545 5.084722 5.075019 4.100450 5.341173 + 34 H 2.157373 3.390328 3.847895 3.378156 6.467000 + 35 H 1.092375 2.161557 3.406682 3.862304 8.191385 + 36 H 2.164127 1.091205 2.153726 3.359379 8.109485 + 37 C 3.792088 2.524879 1.490727 2.426397 6.404644 + 38 H 7.072976 6.841379 5.624102 4.483462 1.101533 + 39 H 7.487430 7.380004 6.230146 5.028602 1.103150 + 40 H 8.074136 8.098835 7.014740 5.748077 1.098583 + 41 H 4.346335 3.145405 2.133377 2.834667 6.405430 + 42 H 4.491809 3.339900 2.144586 2.630708 5.902379 + 43 H 4.031611 2.651063 2.150704 3.337933 7.470890 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.507032 0.000000 + 33 H 4.307090 2.495530 0.000000 + 34 H 6.116185 4.565633 2.074121 0.000000 + 35 H 8.386280 7.045619 4.564228 2.494769 0.000000 + 36 H 9.090901 8.386952 6.115531 4.306613 2.506673 + 37 C 8.103148 8.186587 6.462309 5.337524 4.683036 + 38 H 3.698205 5.477994 5.806969 6.659709 8.127058 + 39 H 3.242053 5.171205 5.795282 6.855728 8.511877 + 40 H 2.447361 4.755184 5.857023 7.199612 9.061234 + 41 H 8.224773 8.437091 6.817095 5.791575 5.233536 + 42 H 7.808359 8.156551 6.669583 5.799750 5.440049 + 43 H 9.125508 9.082246 7.210082 5.858945 4.739270 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.737730 0.000000 + 38 H 7.758261 5.824871 0.000000 + 39 H 8.337240 6.539673 1.764894 0.000000 + 40 H 9.097526 7.432697 1.803267 1.786404 0.000000 + 41 H 3.340287 1.102940 5.879551 6.352309 7.475864 + 42 H 3.650149 1.101571 5.180522 6.118667 6.878167 + 43 H 2.415433 1.099237 6.857362 7.631906 8.482635 + 41 42 43 + 41 H 0.000000 + 42 H 1.759719 0.000000 + 43 H 1.789727 1.804128 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1667882 0.1328130 0.1255281 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3580.5068866818 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3580.4371774824 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24389 LenP2D= 63232. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.32D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.003213 0.002686 -0.005474 + Rot= 1.000000 -0.000739 0.000236 0.000350 Ang= -0.10 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7845 S= 0.5171 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25410179 A.U. after 22 cycles + NFock= 22 Conv=0.72D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7855 S= 0.5176 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7855, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.96114311D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24389 LenP2D= 63232. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.004986417 0.002428392 0.000500732 + 2 6 -0.007658375 -0.004139946 0.000661462 + 3 6 0.001102554 -0.000963667 0.000999693 + 4 6 0.003136129 0.000449463 0.000825146 + 5 6 0.001629057 0.000335754 0.000265754 + 6 6 -0.005514406 0.000412120 -0.002728279 + 7 1 0.000586262 0.000323187 0.000347129 + 8 1 0.001536686 0.001388345 -0.000573527 + 9 6 0.000367911 0.000602217 0.000675367 + 10 1 -0.000709381 0.001163689 -0.000368149 + 11 1 -0.000293258 0.000110469 0.000947147 + 12 1 -0.000579194 -0.001739693 -0.001419629 + 13 1 0.000373316 -0.000183369 0.000206046 + 14 1 0.000677377 0.000643805 -0.000120303 + 15 53 0.000398754 0.000149450 -0.000055437 + 16 35 -0.000349154 -0.000503041 0.000082751 + 17 28 -0.000338186 0.000256590 0.000564563 + 18 7 0.000547421 0.000044836 -0.000262729 + 19 6 -0.000145479 0.000407635 -0.000350772 + 20 6 0.000184667 -0.000110477 0.000052518 + 21 6 -0.000255607 0.000056814 -0.000222288 + 22 6 0.000270227 -0.000398502 0.000179502 + 23 6 0.000397264 0.000454688 -0.000599667 + 24 6 0.000308039 0.000205800 -0.000410547 + 25 6 -0.000044954 0.000007550 0.000034793 + 26 6 0.000046906 0.000043103 0.000050531 + 27 6 0.000050574 0.000039921 0.000052309 + 28 6 0.000295805 -0.000253611 0.000107889 + 29 7 0.000137947 -0.000129160 -0.000341176 + 30 6 -0.000331853 -0.000332908 0.000065857 + 31 1 0.000005741 -0.000075324 0.000079472 + 32 1 -0.000176015 -0.000640070 0.000263586 + 33 1 -0.000562159 -0.000400031 0.000082268 + 34 1 -0.000068120 -0.000004546 0.000042525 + 35 1 -0.000069353 -0.000008173 0.000035203 + 36 1 -0.000026665 0.000011039 0.000067804 + 37 6 -0.000274081 -0.000765112 0.000279442 + 38 1 0.000045422 0.000494591 -0.000472464 + 39 1 0.000072516 0.000439255 0.000711211 + 40 1 0.000183371 -0.000380237 0.000027055 + 41 1 -0.000015883 0.000784609 0.000627358 + 42 1 0.000703266 -0.000323263 -0.000080884 + 43 1 -0.000631508 0.000097810 -0.000829261 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007658375 RMS 0.001204515 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 19 Step number 1 out of a maximum of 40 + Point Number: 19 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.28074 + NET REACTION COORDINATE UP TO THIS POINT = 5.47400 + # OF POINTS ALONG THE PATH = 19 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.091480 -1.948172 -1.323544 + 2 6 0 -0.365210 -1.029045 -2.072742 + 3 6 0 1.031506 -1.032316 -1.996332 + 4 6 0 1.720163 -1.954833 -1.197274 + 5 6 0 0.958447 -2.859392 -0.447486 + 6 6 0 -0.438634 -2.864404 -0.503705 + 7 1 0 -0.873498 -0.303085 -2.708486 + 8 1 0 1.600293 -0.311543 -2.594497 + 9 6 0 3.216504 -1.981881 -1.171054 + 10 1 0 3.591562 -2.902792 -0.706216 + 11 1 0 3.633376 -1.918229 -2.186528 + 12 1 0 3.619221 -1.134582 -0.602174 + 13 1 0 1.465524 -3.594713 0.182104 + 14 1 0 -1.008703 -3.576940 0.092596 + 15 53 0 -3.168790 -2.010607 -1.480078 + 16 35 0 -3.381498 -1.008242 2.692006 + 17 28 0 -1.799290 0.066773 1.430262 + 18 7 0 -1.618402 1.528121 0.109898 + 19 6 0 -2.638496 2.171945 -0.484404 + 20 6 0 -2.391410 3.234035 -1.359762 + 21 6 0 -1.082708 3.627129 -1.616861 + 22 6 0 -0.040145 2.954460 -0.989980 + 23 6 0 -0.344718 1.903594 -0.126807 + 24 6 0 0.673430 1.138745 0.619444 + 25 6 0 2.041553 1.396516 0.541737 + 26 6 0 2.907242 0.637419 1.318663 + 27 6 0 2.384668 -0.357623 2.137925 + 28 6 0 1.005133 -0.574382 2.170631 + 29 7 0 0.179464 0.176173 1.420590 + 30 6 0 -4.024021 1.705028 -0.187094 + 31 1 0 -3.233102 3.747057 -1.827500 + 32 1 0 -0.875311 4.459148 -2.292935 + 33 1 0 0.993260 3.252849 -1.161136 + 34 1 0 2.424571 2.183506 -0.106978 + 35 1 0 3.983075 0.822475 1.287223 + 36 1 0 3.037061 -0.971053 2.761017 + 37 6 0 0.392357 -1.630424 3.026421 + 38 1 0 -4.113632 1.378809 0.861917 + 39 1 0 -4.258160 0.821827 -0.806410 + 40 1 0 -4.763447 2.488444 -0.402873 + 41 1 0 0.050995 -2.469763 2.399495 + 42 1 0 -0.507513 -1.249260 3.534462 + 43 1 0 1.108761 -2.010775 3.766464 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390526 0.000000 + 3 C 2.408009 1.398809 0.000000 + 4 C 2.814485 2.443831 1.401349 0.000000 + 5 C 2.408319 2.782750 2.396345 1.400222 0.000000 + 6 C 1.392057 2.415742 2.783127 2.443105 1.398221 + 7 H 2.161456 1.090662 2.160551 3.426238 3.873351 + 8 H 3.396987 2.156441 1.095825 2.160324 3.393104 + 9 C 4.310814 3.814395 2.521303 1.496815 2.528319 + 10 H 4.819054 4.586324 3.423005 2.154507 2.646152 + 11 H 4.803114 4.097839 2.755130 2.154146 3.326455 + 12 H 4.834564 4.248459 2.941157 2.152528 3.174684 + 13 H 3.393574 3.875380 3.391141 2.157947 1.092798 + 14 H 2.159905 3.405076 3.873136 3.426618 2.162463 + 15 I 2.084135 3.028989 4.343508 4.897443 4.338291 + 16 Br 4.717234 5.639260 6.438610 6.484557 5.667300 + 17 Ni 3.484888 3.940614 4.578532 4.835017 4.437735 + 18 N 3.796974 3.587967 4.244298 4.998568 5.118701 + 19 C 4.480265 4.235207 5.101189 6.044534 6.184959 + 20 C 5.342883 4.773644 5.506663 6.622370 7.013106 + 21 C 5.583018 4.733137 5.130725 6.260227 6.899907 + 22 C 5.025173 4.140815 4.249185 5.219465 5.923881 + 23 C 4.101942 3.519581 3.742818 4.505229 4.948445 + 24 C 4.052057 3.609149 3.418189 3.737157 4.147852 + 25 C 4.947939 4.302482 3.655299 3.789325 4.501603 + 26 C 5.445762 4.998767 4.158798 3.802482 4.375474 + 27 C 5.157056 5.073693 4.402084 3.757153 3.870053 + 28 C 4.300272 4.482273 4.192133 3.709407 3.475340 + 29 N 3.695729 3.735316 3.723141 3.710546 3.648449 + 30 C 4.820496 4.941429 6.027002 6.885543 6.762154 + 31 H 6.105419 5.576387 6.407636 7.579154 7.944728 + 32 H 6.483841 5.516244 5.820663 7.005435 7.767200 + 33 H 5.605634 4.583784 4.365965 5.258293 6.153861 + 34 H 5.559983 4.686960 3.981433 4.337141 5.262727 + 35 H 6.343792 5.798713 4.788919 4.359694 5.070871 + 36 H 5.889249 5.911348 5.163175 4.286037 4.263913 + 37 C 4.607052 5.190090 5.098460 4.439360 3.728117 + 38 H 4.997844 5.334853 6.360469 7.027560 6.738165 + 39 H 4.238890 4.492704 5.730126 6.603254 6.394779 + 40 H 5.832198 5.874154 6.965368 7.900063 7.832076 + 41 H 3.929164 4.716970 4.727680 3.998503 3.013401 + 42 H 4.942643 5.613331 5.745027 5.277282 4.538445 + 43 H 5.545554 6.101862 5.845783 5.001564 4.301177 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.407421 0.000000 + 8 H 3.878883 2.476430 0.000000 + 9 C 3.818932 4.680830 2.725501 0.000000 + 10 H 4.035464 5.541148 3.774298 1.097643 0.000000 + 11 H 4.506485 4.815915 2.623224 1.099555 1.778325 + 12 H 4.412275 5.031149 2.953441 1.097143 1.771484 + 13 H 2.151629 4.966019 4.301963 2.738284 2.405807 + 14 H 1.090074 4.310738 4.968918 4.689713 4.717523 + 15 I 3.022585 3.113355 5.183908 6.392832 6.862741 + 16 Br 4.724231 5.996051 7.297311 7.707453 7.985036 + 17 Ni 3.766087 4.257125 5.281947 6.010159 6.514917 + 18 N 4.589404 3.442599 4.588912 6.110423 6.887870 + 19 C 5.495868 3.766634 5.346731 7.211573 8.038394 + 20 C 6.460428 4.078521 5.479908 7.660946 8.595564 + 21 C 6.617699 4.084360 4.864916 7.081170 8.081952 + 22 C 5.852728 3.776154 3.991527 5.916588 6.897624 + 23 C 4.783793 3.437165 3.844398 5.373050 6.239500 + 24 C 4.303876 3.942966 3.645796 4.405839 5.158187 + 25 C 5.039812 4.685094 3.598352 3.965820 4.737505 + 26 C 5.174812 5.603256 4.233375 3.626991 4.135398 + 27 C 4.607950 5.840062 4.797206 3.778824 4.002951 + 28 C 3.805357 5.235326 4.809339 4.247126 4.515236 + 29 N 3.651036 4.288086 4.286903 4.538439 5.064162 + 30 C 5.816781 4.507297 6.441665 8.184539 8.916199 + 31 H 7.298828 4.769436 6.357847 8.651536 9.594468 + 32 H 7.551586 4.780330 5.383220 7.712874 8.756072 + 33 H 6.316907 4.303921 3.889460 5.687293 6.697017 + 34 H 5.816935 4.881418 3.618350 4.371483 5.252750 + 35 H 6.029263 6.388965 4.693761 3.807252 4.243193 + 36 H 5.130658 6.756783 5.583975 4.063884 4.007591 + 37 C 3.830802 6.021077 5.898582 5.071305 5.078032 + 38 H 5.777143 5.106370 6.888616 8.316135 8.953276 + 39 H 5.316832 4.042185 6.229226 7.991518 8.689129 + 40 H 6.882380 5.314150 7.289742 9.178972 9.948046 + 41 H 2.970531 5.625002 5.656695 4.796592 4.729542 + 42 H 4.349739 6.324839 6.548763 6.045405 6.125352 + 43 H 4.621414 6.983590 6.602334 5.368659 5.192770 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.767621 0.000000 + 13 H 3.622237 3.362403 0.000000 + 14 H 5.430896 5.278779 2.475909 0.000000 + 15 I 6.839376 6.900379 5.171954 3.097205 0.000000 + 16 Br 8.592824 7.738065 6.040121 4.357213 4.296076 + 17 Ni 6.821676 5.910525 5.061955 3.961190 3.828984 + 18 N 6.688204 5.918592 5.979903 5.141369 4.177837 + 19 C 7.678745 7.078560 7.109258 6.003235 4.332011 + 20 C 7.970409 7.469032 7.992815 7.100043 5.303307 + 21 C 7.301847 6.768428 7.866687 7.404481 6.012862 + 22 C 6.218487 5.501056 6.821473 6.690984 5.889015 + 23 C 5.888464 5.016901 5.796877 5.524967 5.012753 + 24 C 5.097043 3.916382 4.819160 5.034365 5.393428 + 25 C 4.578740 3.194373 5.037212 5.851585 6.545524 + 26 C 4.398292 2.708600 4.613162 5.882066 7.194662 + 27 C 4.763996 3.104179 3.892148 5.105130 6.831047 + 28 C 5.262929 3.851717 3.645353 4.170027 5.728181 + 29 N 5.415471 4.200188 4.172215 4.154657 4.940313 + 30 C 8.704106 8.164241 7.639284 6.088477 4.026061 + 31 H 8.909146 8.502126 8.945232 7.891492 5.768495 + 32 H 7.810923 7.372199 8.744714 8.383750 6.912200 + 33 H 5.895904 5.143701 6.994028 7.226736 6.717763 + 34 H 4.754994 3.561196 5.864398 6.708946 7.124723 + 35 H 4.438546 2.744499 5.202970 6.760166 8.175175 + 36 H 5.072567 3.417119 4.000514 5.502666 7.588158 + 37 C 6.145069 4.881108 3.619428 3.789357 5.756287 + 38 H 8.954307 8.261822 7.505001 5.898465 4.226797 + 39 H 8.466934 8.119260 7.296818 5.542232 3.108575 + 40 H 9.649188 9.134285 8.726229 7.150698 4.893339 + 41 H 5.845447 4.850254 2.860634 2.769583 5.062503 + 42 H 7.093956 5.844214 4.542282 4.185180 5.727797 + 43 H 6.466867 5.114208 3.934943 4.520381 6.769317 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.291514 0.000000 + 18 N 4.026030 1.977781 0.000000 + 19 C 4.555789 2.966810 1.344729 0.000000 + 20 C 5.949287 4.262205 2.380669 1.398335 0.000000 + 21 C 6.733307 4.740736 2.770289 2.412570 1.390440 + 22 C 6.358039 4.158232 2.394801 2.760319 2.396528 + 23 C 5.064239 2.813210 1.348807 2.336943 2.734813 + 24 C 5.034630 2.814408 2.379863 3.640719 4.207225 + 25 C 6.309991 4.160500 3.687692 4.853567 5.161718 + 26 C 6.643984 4.742314 4.768220 6.030011 6.480131 + 27 C 5.829149 4.264552 4.867596 6.205441 6.924214 + 28 C 4.438761 2.970524 3.943358 5.278973 6.205177 + 29 N 3.962296 1.981800 2.603459 3.943730 4.867265 + 30 C 4.007978 3.201429 2.430330 1.492007 2.525556 + 31 H 6.562075 5.119894 3.359233 2.153704 1.091062 + 32 H 7.811719 5.831714 3.862217 3.407478 2.161080 + 33 H 7.220949 4.966362 3.378017 3.849152 3.390545 + 34 H 7.192497 4.968367 4.101488 5.077129 5.085937 + 35 H 7.717634 5.833292 5.767199 6.986053 7.311375 + 36 H 6.419038 5.122332 5.911653 7.254181 8.008238 + 37 C 3.839391 3.198674 4.746120 5.997497 7.116946 + 38 H 3.095683 2.720410 2.610363 2.148876 3.368051 + 39 H 4.044330 3.408643 2.882151 2.133030 3.099953 + 40 H 4.869791 4.243949 3.328132 2.149939 2.664227 + 41 H 3.742141 3.285876 4.900226 6.090623 7.254700 + 42 H 3.004598 2.797909 4.547038 5.691838 6.899452 + 43 H 4.724612 4.269756 5.773359 7.043221 8.126342 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390108 0.000000 + 23 C 2.394883 1.393611 0.000000 + 24 C 3.778510 2.529082 1.475978 0.000000 + 25 C 4.404110 3.017750 2.529500 1.394361 0.000000 + 26 C 5.785791 4.402909 3.777278 2.393774 1.388978 + 27 C 6.480692 5.160756 4.206145 2.733722 2.396361 + 28 C 6.029666 4.851267 3.638774 2.334740 2.758967 + 29 N 4.767419 3.684827 2.377642 1.346247 2.393531 + 30 C 3.793419 4.251702 3.685150 4.799711 6.116989 + 31 H 2.164011 3.394793 3.825373 5.296397 6.241820 + 32 H 1.091946 2.158537 3.391829 4.680346 5.091481 + 33 H 2.158104 1.089154 2.163449 2.782480 2.728492 + 34 H 4.082255 2.729266 2.783471 2.164651 1.089444 + 35 H 6.477804 5.090905 4.679540 3.391121 2.157494 + 36 H 7.568460 6.240900 5.295238 3.824177 3.394351 + 37 C 7.167827 6.110621 4.793266 3.679787 4.249219 + 38 H 4.515061 4.743995 3.931626 4.799207 6.163532 + 39 H 4.313936 4.730061 4.116687 5.143353 6.467933 + 40 H 4.039580 4.782410 4.465806 5.694423 6.956480 + 41 H 7.388402 6.396799 5.066067 4.071527 4.728815 + 42 H 7.116611 6.193567 4.834447 3.948990 4.738594 + 43 H 8.097450 6.971177 5.708979 4.473558 4.783157 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.390821 0.000000 + 28 C 2.410877 1.396843 0.000000 + 29 N 2.768377 2.379586 1.344479 0.000000 + 30 C 7.172831 7.122608 6.003913 4.753034 0.000000 + 31 H 7.567828 8.008267 7.254138 5.911591 2.736123 + 32 H 6.477420 7.311722 6.985407 5.765995 4.683387 + 33 H 4.080834 5.084814 5.074299 4.097988 5.340189 + 34 H 2.157733 3.390947 3.848149 3.376885 6.466816 + 35 H 1.092085 2.161303 3.405842 3.860434 8.189389 + 36 H 2.164352 1.090943 2.152820 3.358382 8.106272 + 37 C 3.792650 2.525619 1.491005 2.426481 6.399712 + 38 H 7.074669 6.846261 5.632889 4.493230 1.102213 + 39 H 7.476158 7.361208 6.205999 5.006886 1.103819 + 40 H 8.076476 8.102549 7.019996 5.753606 1.098659 + 41 H 4.356710 3.158414 2.134298 2.824135 6.381621 + 42 H 4.486633 3.333173 2.145599 2.640503 5.911314 + 43 H 4.029788 2.648205 2.149570 3.339081 7.468820 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506567 0.000000 + 33 H 4.307019 2.495533 0.000000 + 34 H 6.116711 4.565762 2.074463 0.000000 + 35 H 8.386173 7.046052 4.565104 2.495022 0.000000 + 36 H 9.090104 8.386667 6.115697 4.307178 2.506742 + 37 C 8.100729 8.184462 6.460888 5.337991 4.683458 + 38 H 3.690108 5.470677 5.803888 6.658408 8.126934 + 39 H 3.263486 5.184933 5.797682 6.855821 8.503015 + 40 H 2.440415 4.751169 5.856531 7.200566 9.062755 + 41 H 8.203757 8.419427 6.805457 5.793892 5.247593 + 42 H 7.819377 8.165768 6.676073 5.800094 5.432086 + 43 H 9.126711 9.083654 7.211125 5.858917 4.736626 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.738553 0.000000 + 38 H 7.762785 5.834766 0.000000 + 39 H 8.316322 6.506261 1.764776 0.000000 + 40 H 9.100893 7.436897 1.803675 1.787672 0.000000 + 41 H 3.360568 1.101841 5.875353 6.299303 7.457609 + 42 H 3.638629 1.101434 5.201282 6.099175 6.898262 + 43 H 2.410454 1.097983 6.870157 7.598596 8.491712 + 41 42 43 + 41 H 0.000000 + 42 H 1.757757 0.000000 + 43 H 1.788335 1.801686 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1667659 0.1327307 0.1255668 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3579.4089261563 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3579.3391410885 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24396 LenP2D= 63245. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.33D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.001081 0.002284 0.000025 + Rot= 1.000000 -0.000870 0.000391 0.000059 Ang= -0.11 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7855 S= 0.5176 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 4 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25427626 A.U. after 21 cycles + NFock= 21 Conv=0.41D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5175 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7852, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.96277328D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24396 LenP2D= 63245. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.004653746 -0.002004569 -0.000355013 + 2 6 0.008988959 0.003967662 0.000239837 + 3 6 -0.003800035 0.000043011 -0.001059658 + 4 6 -0.004001567 -0.000603300 -0.000680282 + 5 6 -0.003299733 0.000418902 -0.001519534 + 6 6 0.006328206 0.000456120 0.002209930 + 7 1 -0.000525821 -0.000165866 -0.000558460 + 8 1 -0.001138402 -0.000616237 0.000612635 + 9 6 0.000190939 -0.001348031 -0.000816931 + 10 1 0.000505327 -0.000632671 0.000438423 + 11 1 0.000246061 -0.000201944 -0.000608233 + 12 1 0.000920520 0.002370211 0.001630782 + 13 1 0.000239136 -0.000254157 0.000600627 + 14 1 -0.000703004 -0.000747469 0.000010999 + 15 53 0.000781711 0.000217329 -0.000061756 + 16 35 0.000419033 0.000155524 -0.000341841 + 17 28 -0.000242426 -0.000479294 0.000093145 + 18 7 0.000239096 -0.000068917 0.000358675 + 19 6 0.000009936 -0.000201673 0.000210051 + 20 6 0.000220604 -0.000040735 -0.000126702 + 21 6 -0.000275920 -0.000128650 0.000025190 + 22 6 -0.000138550 -0.000137805 -0.000210229 + 23 6 -0.000512358 -0.000327300 0.000367107 + 24 6 -0.000476645 -0.000255119 0.000225430 + 25 6 0.000252745 0.000064123 -0.000187525 + 26 6 0.000056878 -0.000121292 0.000101527 + 27 6 0.000339000 0.000068448 -0.000124473 + 28 6 -0.000482329 0.000076332 -0.000063549 + 29 7 -0.000472489 0.000123752 0.000015265 + 30 6 -0.000289126 -0.000669309 0.000137142 + 31 1 -0.000092900 0.000079175 -0.000137303 + 32 1 -0.000024373 -0.000005864 -0.000188846 + 33 1 0.000301054 -0.000019712 -0.000328229 + 34 1 0.000124287 0.000024560 -0.000029724 + 35 1 0.000129470 0.000079548 0.000122011 + 36 1 0.000154091 -0.000061154 0.000122127 + 37 6 -0.000308088 -0.000084019 0.000185588 + 38 1 0.000137245 0.000610589 -0.000920375 + 39 1 0.000246272 0.000829265 0.000888624 + 40 1 0.000242212 -0.000450525 0.000051250 + 41 1 -0.000131822 0.000365421 0.000116215 + 42 1 0.000583319 -0.000141296 -0.000170849 + 43 1 -0.000086766 -0.000183060 -0.000273070 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008988959 RMS 0.001360111 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 20 Step number 1 out of a maximum of 40 + Point Number: 20 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27660 + NET REACTION COORDINATE UP TO THIS POINT = 5.75061 + # OF POINTS ALONG THE PATH = 20 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.089761 -1.936581 -1.331046 + 2 6 0 -0.349213 -1.000499 -2.063800 + 3 6 0 1.032254 -1.023165 -2.001481 + 4 6 0 1.714052 -1.954799 -1.208637 + 5 6 0 0.954138 -2.856350 -0.459430 + 6 6 0 -0.433391 -2.851533 -0.506936 + 7 1 0 -0.862310 -0.281704 -2.706358 + 8 1 0 1.602019 -0.295035 -2.588804 + 9 6 0 3.216187 -1.973827 -1.165312 + 10 1 0 3.594970 -2.885846 -0.679494 + 11 1 0 3.643429 -1.924854 -2.179509 + 12 1 0 3.606547 -1.107191 -0.601472 + 13 1 0 1.463854 -3.584953 0.181815 + 14 1 0 -1.010507 -3.573633 0.075912 + 15 53 0 -3.155508 -1.994135 -1.505745 + 16 35 0 -3.383569 -1.017320 2.695427 + 17 28 0 -1.804205 0.064070 1.441366 + 18 7 0 -1.619513 1.525704 0.118894 + 19 6 0 -2.639043 2.169115 -0.477784 + 20 6 0 -2.392119 3.221159 -1.366502 + 21 6 0 -1.083099 3.604841 -1.635821 + 22 6 0 -0.039920 2.932026 -1.010107 + 23 6 0 -0.345541 1.892768 -0.130502 + 24 6 0 0.672673 1.131142 0.618326 + 25 6 0 2.041540 1.390107 0.541678 + 26 6 0 2.906530 0.634438 1.323047 + 27 6 0 2.383700 -0.361773 2.140783 + 28 6 0 1.003595 -0.579263 2.171400 + 29 7 0 0.177403 0.171230 1.421608 + 30 6 0 -4.024403 1.712563 -0.166547 + 31 1 0 -3.234092 3.734867 -1.833709 + 32 1 0 -0.876101 4.429880 -2.320802 + 33 1 0 0.995048 3.221807 -1.195135 + 34 1 0 2.425656 2.177540 -0.106177 + 35 1 0 3.981701 0.823788 1.297350 + 36 1 0 3.035774 -0.973608 2.766154 + 37 6 0 0.389421 -1.635665 3.025189 + 38 1 0 -4.113059 1.417370 0.890607 + 39 1 0 -4.259594 0.812420 -0.758557 + 40 1 0 -4.763461 2.489504 -0.404048 + 41 1 0 0.020926 -2.461250 2.393383 + 42 1 0 -0.495250 -1.245491 3.552014 + 43 1 0 1.112241 -2.037866 3.748762 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.400568 0.000000 + 3 C 2.405568 1.383057 0.000000 + 4 C 2.806543 2.428797 1.400497 0.000000 + 5 C 2.404831 2.777933 2.396787 1.396987 0.000000 + 6 C 1.395392 2.420174 2.779336 2.430643 1.388350 + 7 H 2.163755 1.092161 2.153134 3.417609 3.870009 + 8 H 3.394452 2.140237 1.095333 2.161534 3.393275 + 9 C 4.309298 3.803515 2.524381 1.502881 2.528633 + 10 H 4.824141 4.585566 3.432892 2.164416 2.650150 + 11 H 4.808650 4.099879 2.768207 2.160089 3.325453 + 12 H 4.824467 4.218747 2.931565 2.160701 3.180410 + 13 H 3.395119 3.874197 3.393496 2.157164 1.096297 + 14 H 2.160035 3.411260 3.872120 3.419635 2.158915 + 15 I 2.073919 3.028866 4.327341 4.878773 4.327514 + 16 Br 4.724307 5.644275 6.446741 6.488938 5.670172 + 17 Ni 3.492749 3.941636 4.591380 4.845252 4.444135 + 18 N 3.790828 3.572047 4.245538 4.998889 5.114738 + 19 C 4.470466 4.219623 5.098110 6.040715 6.177911 + 20 C 5.319744 4.741528 5.490338 6.608789 6.996880 + 21 C 5.549800 4.683045 5.101653 6.238279 6.876134 + 22 C 4.990841 4.082975 4.216149 5.195852 5.898872 + 23 C 4.081553 3.479748 3.728477 4.495338 4.934722 + 24 C 4.039448 3.575185 3.410825 3.734339 4.140153 + 25 C 4.937509 4.268397 3.648314 3.789359 4.496338 + 26 C 5.442857 4.974296 4.160895 3.812555 4.378888 + 27 C 5.157378 5.055225 4.407062 3.768922 3.876554 + 28 C 4.300184 4.465921 4.196523 3.717727 3.479776 + 29 N 3.691297 3.714612 3.724901 3.714764 3.647994 + 30 C 4.825394 4.946443 6.034979 6.889511 6.763625 + 31 H 6.084090 5.549699 6.392865 7.566184 7.929316 + 32 H 6.446479 5.461930 5.786146 6.979249 7.739743 + 33 H 5.565417 4.515472 4.321038 5.226318 6.122657 + 34 H 5.548374 4.651034 3.972186 4.335669 5.256444 + 35 H 6.344117 5.777730 4.795077 4.375242 5.078959 + 36 H 5.893590 5.898078 5.171740 4.302168 4.275783 + 37 C 4.610349 5.181393 5.104488 4.447670 3.735177 + 38 H 5.032400 5.361077 6.387067 7.052203 6.764892 + 39 H 4.234688 4.503489 5.737410 6.598826 6.382190 + 40 H 5.826286 5.866897 6.962825 7.896667 7.827653 + 41 H 3.921769 4.705027 4.733466 4.012195 3.027462 + 42 H 4.967426 5.623053 5.764027 5.296030 4.559307 + 43 H 5.537465 6.082586 5.839632 4.994485 4.289964 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.409612 0.000000 + 8 H 3.874629 2.467167 0.000000 + 9 C 3.810938 4.676777 2.729507 0.000000 + 10 H 4.032201 5.545906 3.785448 1.100579 0.000000 + 11 H 4.502965 4.824851 2.644085 1.101603 1.782105 + 12 H 4.401450 5.008259 2.937213 1.105150 1.780403 + 13 H 2.147515 4.966290 4.303368 2.735169 2.402553 + 14 H 1.092795 4.312746 4.967414 4.686679 4.717426 + 15 I 3.023685 3.103651 5.166625 6.380815 6.859066 + 16 Br 4.724724 6.006426 7.300745 7.705647 7.973800 + 17 Ni 3.765070 4.267357 5.289006 6.012664 6.507776 + 18 N 4.578073 3.438332 4.585301 6.105727 6.876775 + 19 C 5.483854 3.758967 5.339948 7.205580 8.028464 + 20 C 6.438405 4.050380 5.459924 7.647317 8.579786 + 21 C 6.586446 4.037329 4.829809 7.058808 8.057785 + 22 C 5.818724 3.725809 3.949958 5.890137 6.867995 + 23 C 4.760022 3.410338 3.823966 5.357919 6.218052 + 24 C 4.283840 3.925025 3.630888 4.392228 5.134233 + 25 C 5.021592 4.666586 3.582289 3.950907 4.710433 + 26 C 5.162935 5.592814 4.227085 3.618130 4.108104 + 27 C 4.598404 5.834189 4.794212 3.771209 3.973926 + 28 C 3.794947 5.230933 4.806083 4.239578 4.490339 + 29 N 3.637230 4.280917 4.281394 4.530744 5.043819 + 30 C 5.817406 4.519577 6.446270 8.186156 8.914221 + 31 H 7.279074 4.745494 6.340208 8.639563 9.581343 + 32 H 7.516986 4.727353 5.342071 7.686966 8.729502 + 33 H 6.276904 4.243602 3.831306 5.650572 6.657996 + 34 H 5.798822 4.859994 3.599367 4.356668 5.228180 + 35 H 6.021334 6.380927 4.692211 3.804913 4.221239 + 36 H 5.125897 6.754419 5.584952 4.060716 3.980182 + 37 C 3.825083 6.020853 5.897847 5.066089 5.056004 + 38 H 5.806601 5.137351 6.906572 8.333359 8.966415 + 39 H 5.303555 4.066026 6.239772 7.988487 8.682027 + 40 H 6.876537 5.310292 7.283278 9.174728 9.941510 + 41 H 2.961515 5.615859 5.658138 4.807451 4.732510 + 42 H 4.365578 6.342778 6.558319 6.046355 6.109528 + 43 H 4.600217 6.975064 6.591061 5.345916 5.147084 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.777677 0.000000 + 13 H 3.616950 3.368082 0.000000 + 14 H 5.428122 5.278197 2.476652 0.000000 + 15 I 6.832590 6.879663 5.168855 3.097980 0.000000 + 16 Br 8.600425 7.729123 6.033945 4.362112 4.319262 + 17 Ni 6.836904 5.900955 5.057869 3.965766 3.840272 + 18 N 6.699818 5.895996 5.969081 5.135754 4.169892 + 19 C 7.689336 7.053855 7.097755 5.994819 4.319270 + 20 C 7.973096 7.436658 7.974269 7.082274 5.272708 + 21 C 7.294736 6.727994 7.841167 7.380093 5.971627 + 22 C 6.206757 5.457011 6.793602 6.666713 5.849752 + 23 C 5.889358 4.984031 5.777272 5.510564 4.989511 + 24 C 5.098272 3.886600 4.801880 5.026152 5.379033 + 25 C 4.578195 3.161097 5.021399 5.845566 6.531029 + 26 C 4.400101 2.688320 4.602932 5.882719 7.187473 + 27 C 4.763933 3.093697 3.882340 5.108852 6.829685 + 28 C 5.264004 3.839646 3.633794 4.173000 5.728996 + 29 N 5.419866 4.181655 4.159441 4.152833 4.936243 + 30 C 8.722297 8.146875 7.635836 6.089846 4.035845 + 31 H 8.913602 8.471026 8.928203 7.874335 5.738920 + 32 H 7.799279 7.328668 8.716423 8.355748 6.864983 + 33 H 5.871204 5.090441 6.960442 7.198320 6.673054 + 34 H 4.755135 3.525518 5.849302 6.701967 7.107113 + 35 H 4.444998 2.734034 5.198169 6.763974 8.169319 + 36 H 5.072839 3.418264 3.996106 5.510891 7.590953 + 37 C 6.145004 4.876664 3.610942 3.796545 5.764060 + 38 H 8.986611 8.257846 7.525129 5.932930 4.277589 + 39 H 8.483486 8.098503 7.278670 5.521808 3.107096 + 40 H 9.659948 9.112202 8.719043 7.146793 4.888994 + 41 H 5.858463 4.864083 2.869805 2.769823 5.050854 + 42 H 7.102152 5.839119 4.546363 4.215332 5.763537 + 43 H 6.447021 5.100221 3.903872 4.511592 6.769448 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.288332 0.000000 + 18 N 4.027081 1.979752 0.000000 + 19 C 4.558175 2.968384 1.345155 0.000000 + 20 C 5.953734 4.265792 2.382832 1.399138 0.000000 + 21 C 6.739158 4.746170 2.773009 2.413156 1.390423 + 22 C 6.364613 4.165044 2.397394 2.760587 2.396551 + 23 C 5.067948 2.818263 1.349052 2.336048 2.735105 + 24 C 5.038187 2.819745 2.378913 3.639547 4.207216 + 25 C 6.313964 4.166241 3.687878 4.853247 5.162483 + 26 C 6.646584 4.746614 4.767537 6.029229 6.480778 + 27 C 5.830845 4.267209 4.865832 6.204049 6.924369 + 28 C 4.440012 2.971627 3.940097 5.276416 6.204098 + 29 N 3.964314 1.984602 2.600110 3.941015 4.866012 + 30 C 4.006723 3.198780 2.428968 1.491486 2.525888 + 31 H 6.566484 5.123031 3.361536 2.155040 1.091374 + 32 H 7.818052 5.837430 3.865103 3.408187 2.161020 + 33 H 7.230419 4.975768 3.382214 3.850892 3.391499 + 34 H 7.197445 4.975276 4.103528 5.078320 5.088075 + 35 H 7.719552 5.837347 5.766719 6.985360 7.312255 + 36 H 6.419881 5.124181 5.909843 7.252819 8.008554 + 37 C 3.837519 3.195245 4.740952 5.993227 7.114257 + 38 H 3.117250 2.732318 2.612479 2.147170 3.363010 + 39 H 4.005668 3.380624 2.872058 2.132051 3.107907 + 40 H 4.879412 4.247997 3.329682 2.149706 2.661748 + 41 H 3.710357 3.258018 4.874438 6.062946 7.228367 + 42 H 3.021289 2.807695 4.552999 5.700408 6.909477 + 43 H 4.728988 4.271752 5.773859 7.045176 8.130425 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390116 0.000000 + 23 C 2.396074 1.395409 0.000000 + 24 C 3.779299 2.530369 1.475662 0.000000 + 25 C 4.405668 3.019606 2.530345 1.395254 0.000000 + 26 C 5.787515 4.405006 3.777852 2.394465 1.389166 + 27 C 6.481933 5.162475 4.206001 2.733913 2.396517 + 28 C 6.029589 4.851809 3.637287 2.333887 2.758938 + 29 N 4.767224 3.685439 2.376176 1.346100 2.394775 + 30 C 3.793515 4.251446 3.683449 4.797562 6.115654 + 31 H 2.163986 3.394939 3.825960 5.296666 6.242808 + 32 H 1.092125 2.158863 3.393501 4.681757 5.093784 + 33 H 2.158614 1.090581 2.167249 2.786297 2.732543 + 34 H 4.085138 2.732288 2.785896 2.166288 1.089639 + 35 H 6.479965 5.093374 4.680438 3.391932 2.157773 + 36 H 7.569986 6.242917 5.295283 3.824576 3.394694 + 37 C 7.166327 6.109971 4.790448 3.678103 4.248838 + 38 H 4.510935 4.743138 3.932284 4.802009 6.164542 + 39 H 4.319413 4.728811 4.108700 5.130755 6.459769 + 40 H 4.038107 4.782779 4.466423 5.695783 6.957808 + 41 H 7.365515 6.377685 5.045965 4.059665 4.727012 + 42 H 7.126354 6.202574 4.840662 3.952082 4.737490 + 43 H 8.102678 6.976684 5.711716 4.476098 4.785393 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.390856 0.000000 + 28 C 2.411210 1.397472 0.000000 + 29 N 2.769912 2.380977 1.344626 0.000000 + 30 C 7.170710 7.119721 5.999935 4.749012 0.000000 + 31 H 7.568686 8.008660 7.253317 5.910575 2.737469 + 32 H 6.480070 7.313821 6.986032 5.766421 4.683635 + 33 H 4.085277 5.089082 5.077575 4.101453 5.341414 + 34 H 2.157565 3.390974 3.848321 3.378469 6.467079 + 35 H 1.092019 2.161143 3.406115 3.861859 8.187222 + 36 H 2.164503 1.091161 2.153832 3.359872 8.103231 + 37 C 3.792953 2.526286 1.490689 2.425138 6.393720 + 38 H 7.076342 6.850997 5.639780 4.499210 1.101169 + 39 H 7.464455 7.342905 6.182442 4.985096 1.102746 + 40 H 8.077926 8.104804 7.022050 5.754958 1.098294 + 41 H 4.365274 3.170853 2.134665 2.810477 6.351271 + 42 H 4.480462 3.325791 2.143944 2.645409 5.918843 + 43 H 4.030481 2.647922 2.151139 3.342105 7.468632 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506077 0.000000 + 33 H 4.307741 2.495548 0.000000 + 34 H 6.119017 4.569376 2.079173 0.000000 + 35 H 8.387227 7.049338 4.569801 2.494757 0.000000 + 36 H 9.090638 8.389134 6.120285 4.307234 2.506550 + 37 C 8.098232 8.183643 6.463201 5.337813 4.683888 + 38 H 3.683107 5.465004 5.805090 6.657795 8.126679 + 39 H 3.278461 5.193713 5.797155 6.854321 8.493869 + 40 H 2.435946 4.748745 5.858542 7.202044 9.063510 + 41 H 8.176510 8.397373 6.791430 5.792141 5.261226 + 42 H 7.830149 8.175871 6.686791 5.799242 5.422962 + 43 H 9.131212 9.089821 7.219419 5.861336 4.736273 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.740183 0.000000 + 38 H 7.767899 5.843782 0.000000 + 39 H 8.296739 6.474812 1.762719 0.000000 + 40 H 9.103372 7.438338 1.802394 1.786664 0.000000 + 41 H 3.382506 1.102977 5.864457 6.242955 7.431415 + 42 H 3.627620 1.101102 5.221346 6.081637 6.915073 + 43 H 2.407933 1.098995 6.885598 7.569456 8.500986 + 41 42 43 + 41 H 0.000000 + 42 H 1.756968 0.000000 + 43 H 1.790887 1.802941 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1665185 0.1330251 0.1257338 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3580.3449064130 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3580.2750056142 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24403 LenP2D= 63281. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.28D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.003975 0.003324 -0.001472 + Rot= 0.999999 -0.001483 0.000821 -0.000017 Ang= -0.19 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7853 S= 0.5175 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25443053 A.U. after 22 cycles + NFock= 22 Conv=0.48D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5175 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7852, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.96249519D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24403 LenP2D= 63281. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.003960617 0.002646550 -0.000143053 + 2 6 -0.009476942 -0.003225652 -0.000999079 + 3 6 0.006979342 0.002121053 0.000435195 + 4 6 0.003674247 0.000351398 0.000753965 + 5 6 0.005139651 -0.000814547 0.002380792 + 6 6 -0.006649590 -0.001213097 -0.001288967 + 7 1 0.000352551 0.000259835 0.000680343 + 8 1 -0.000245182 -0.000936143 0.000340061 + 9 6 -0.000362081 0.000835494 0.000408008 + 10 1 -0.000479657 0.000945373 -0.000363028 + 11 1 -0.000039024 -0.000036053 0.000657814 + 12 1 -0.000841834 -0.001781503 -0.001321384 + 13 1 -0.000865785 0.000848778 -0.001374743 + 14 1 0.000496185 0.000755112 -0.000136780 + 15 53 -0.001569251 0.000064154 0.000021939 + 16 35 0.000178306 -0.000009556 -0.000202191 + 17 28 0.000637449 0.000143819 -0.000521550 + 18 7 0.000286051 0.000665105 -0.000441245 + 19 6 0.000178545 0.000156582 -0.000064969 + 20 6 -0.000003286 -0.000451660 0.000493055 + 21 6 -0.000120600 -0.000224252 -0.000046733 + 22 6 0.000110722 -0.000673412 0.000573078 + 23 6 -0.000193230 0.000402537 -0.000337096 + 24 6 -0.000100442 -0.000023506 0.000077528 + 25 6 -0.000201109 -0.000003027 0.000152884 + 26 6 -0.000196193 -0.000026114 0.000047053 + 27 6 -0.000225133 0.000073136 0.000059578 + 28 6 0.000047178 0.000012222 -0.000074315 + 29 7 0.000001930 -0.000189098 0.000180346 + 30 6 -0.000297175 -0.000172199 0.000016239 + 31 1 0.000028559 -0.000122855 -0.000012253 + 32 1 -0.000007554 -0.000182730 -0.000207447 + 33 1 -0.000582900 -0.000401591 0.000062971 + 34 1 -0.000074567 -0.000057179 -0.000005823 + 35 1 0.000186178 0.000001487 -0.000024413 + 36 1 0.000007530 -0.000024644 0.000005830 + 37 6 -0.000066576 -0.000986739 0.000057749 + 38 1 0.000059352 0.000384017 -0.000334328 + 39 1 0.000127031 0.000283123 0.000496207 + 40 1 0.000115149 -0.000276843 0.000022524 + 41 1 0.000205701 0.000880696 0.000575164 + 42 1 0.000422225 -0.000152190 0.000100470 + 43 1 -0.000596388 0.000154121 -0.000699394 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009476942 RMS 0.001515800 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 21 Step number 1 out of a maximum of 40 + Point Number: 21 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27512 + NET REACTION COORDINATE UP TO THIS POINT = 6.02573 + # OF POINTS ALONG THE PATH = 21 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.084969 -1.918017 -1.340701 + 2 6 0 -0.350300 -0.993893 -2.077847 + 3 6 0 1.046865 -1.000464 -1.990410 + 4 6 0 1.724713 -1.933815 -1.194517 + 5 6 0 0.958163 -2.840696 -0.454488 + 6 6 0 -0.440182 -2.844352 -0.521986 + 7 1 0 -0.855721 -0.263759 -2.711079 + 8 1 0 1.612410 -0.288159 -2.587724 + 9 6 0 3.220482 -1.962162 -1.156373 + 10 1 0 3.594416 -2.866630 -0.655023 + 11 1 0 3.648021 -1.933779 -2.170806 + 12 1 0 3.613552 -1.091165 -0.610733 + 13 1 0 1.457475 -3.582482 0.169897 + 14 1 0 -1.018061 -3.563737 0.059811 + 15 53 0 -3.164056 -1.971389 -1.518033 + 16 35 0 -3.372391 -1.018956 2.693748 + 17 28 0 -1.798607 0.052713 1.427329 + 18 7 0 -1.621462 1.523516 0.123215 + 19 6 0 -2.641471 2.167970 -0.470107 + 20 6 0 -2.393967 3.210119 -1.369345 + 21 6 0 -1.083919 3.581439 -1.653930 + 22 6 0 -0.041567 2.910429 -1.024444 + 23 6 0 -0.348062 1.883102 -0.132164 + 24 6 0 0.669403 1.124115 0.620198 + 25 6 0 2.037853 1.385920 0.545994 + 26 6 0 2.903434 0.632092 1.328553 + 27 6 0 2.380856 -0.364543 2.145994 + 28 6 0 1.001343 -0.585084 2.173703 + 29 7 0 0.175073 0.163117 1.421955 + 30 6 0 -4.026621 1.721206 -0.145838 + 31 1 0 -3.235480 3.723005 -1.838888 + 32 1 0 -0.875449 4.394727 -2.355540 + 33 1 0 0.994010 3.189200 -1.222284 + 34 1 0 2.421623 2.171931 -0.103798 + 35 1 0 3.979304 0.821714 1.302579 + 36 1 0 3.033945 -0.976683 2.770708 + 37 6 0 0.387604 -1.643361 3.025129 + 38 1 0 -4.113527 1.455130 0.919006 + 39 1 0 -4.260911 0.804463 -0.711934 + 40 1 0 -4.765928 2.491169 -0.403880 + 41 1 0 -0.001634 -2.454342 2.389729 + 42 1 0 -0.482251 -1.246684 3.572268 + 43 1 0 1.115989 -2.062927 3.732057 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.391808 0.000000 + 3 C 2.410134 1.399914 0.000000 + 4 C 2.813527 2.443237 1.401452 0.000000 + 5 C 2.410622 2.785328 2.398620 1.399169 0.000000 + 6 C 1.394324 2.419294 2.787024 2.442979 1.399978 + 7 H 2.160338 1.090655 2.163777 3.427490 3.875949 + 8 H 3.389301 2.147153 1.088119 2.159126 3.390307 + 9 C 4.309621 3.812761 2.518947 1.496524 2.526372 + 10 H 4.823553 4.592642 3.428680 2.158005 2.643997 + 11 H 4.805259 4.108357 2.769409 2.156908 3.317165 + 12 H 4.826245 4.227767 2.915410 2.149087 3.183766 + 13 H 3.393578 3.875719 3.391510 2.156650 1.090603 + 14 H 2.162014 3.408751 3.877847 3.428234 2.166276 + 15 I 2.087319 3.030860 4.347148 4.899606 4.345056 + 16 Br 4.724128 5.648166 6.439838 6.475804 5.655424 + 17 Ni 3.472038 3.934366 4.570212 4.820182 4.417333 + 18 N 3.778230 3.577412 4.237672 4.988632 5.102407 + 19 C 4.458242 4.222756 5.094519 6.034317 6.168009 + 20 C 5.292644 4.727819 5.473031 6.591977 6.977543 + 21 C 5.508369 4.653124 5.064316 6.206247 6.844894 + 22 C 4.950010 4.055700 4.172872 5.159009 5.865130 + 23 C 4.056119 3.473153 3.703223 4.471449 4.911658 + 24 C 4.022128 3.578435 3.386974 3.709152 4.118016 + 25 C 4.922158 4.272157 3.620806 3.761393 4.475598 + 26 C 5.434642 4.983390 4.138551 3.786706 4.361602 + 27 C 5.155799 5.069135 4.392467 3.748620 3.862369 + 28 C 4.298888 4.479926 4.185027 3.699628 3.463674 + 29 N 3.681181 3.723346 3.709202 3.693838 3.627280 + 30 C 4.829592 4.961830 6.045676 6.894690 6.764191 + 31 H 6.057559 5.534482 6.377507 7.551049 7.911092 + 32 H 6.397228 5.421265 5.739050 6.939688 7.702433 + 33 H 5.515418 4.476318 4.259823 5.174938 6.078687 + 34 H 5.527548 4.647889 3.938700 4.304940 5.233654 + 35 H 6.335607 5.785256 4.771091 4.348748 5.062393 + 36 H 5.895358 5.912858 5.159195 4.284063 4.264423 + 37 C 4.615666 5.196794 5.099370 4.435947 3.723826 + 38 H 5.065230 5.398214 6.412822 7.073682 6.786946 + 39 H 4.230113 4.515826 5.750196 6.599905 6.371200 + 40 H 5.819623 5.869037 6.963989 7.895190 7.822823 + 41 H 3.921398 4.713143 4.732730 4.012236 3.026557 + 42 H 4.995119 5.657306 5.774271 5.297648 4.564036 + 43 H 5.531554 6.086692 5.820673 4.965717 4.261102 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.409437 0.000000 + 8 H 3.874859 2.471332 0.000000 + 9 C 3.818530 4.681572 2.727077 0.000000 + 10 H 4.036853 5.550317 3.783146 1.099654 0.000000 + 11 H 4.501239 4.833689 2.650584 1.101213 1.780641 + 12 H 4.417500 5.007040 2.925385 1.100392 1.776121 + 13 H 2.150498 4.966369 4.298958 2.737265 2.399886 + 14 H 1.090846 4.312081 4.965705 4.691417 4.719310 + 15 I 3.028806 3.109304 5.176112 6.394780 6.871914 + 16 Br 4.719202 6.009668 7.299058 7.692792 7.947615 + 17 Ni 3.746750 4.256244 5.279383 5.993871 6.476376 + 18 N 4.570556 3.437141 4.592307 6.101781 6.861809 + 19 C 5.474645 3.758214 5.349054 7.203572 8.016712 + 20 C 6.418093 4.029179 5.456506 7.636747 8.561418 + 21 C 6.556408 3.994395 4.807905 7.036117 8.028837 + 22 C 5.790412 3.685520 3.925614 5.865195 6.836026 + 23 C 4.744394 3.393750 3.819372 5.345051 6.194875 + 24 C 4.276037 3.917857 3.629676 4.380561 5.109593 + 25 C 5.017613 4.658620 3.578230 3.937806 4.685031 + 26 C 5.166230 5.590387 4.225024 3.606318 4.080819 + 27 C 4.607150 5.837529 4.796293 3.763374 3.947007 + 28 C 3.801188 5.235746 4.809652 4.232060 4.464435 + 29 N 3.633499 4.280973 4.283353 4.520963 5.018478 + 30 C 5.817934 4.535985 6.465217 8.192002 8.909979 + 31 H 7.257968 4.724221 6.336579 8.629392 9.564116 + 32 H 7.480350 4.672076 5.307803 7.656676 8.694754 + 33 H 6.241079 4.190577 3.786670 5.612313 6.614905 + 34 H 5.790329 4.844738 3.588420 4.340140 5.202537 + 35 H 6.025026 6.376925 4.687053 3.791071 4.193355 + 36 H 5.138052 6.759271 5.586378 4.053138 3.952425 + 37 C 3.835314 6.029365 5.902613 5.060809 5.032251 + 38 H 5.835706 5.171595 6.937043 8.353010 8.975944 + 39 H 5.286577 4.090599 6.261654 7.988929 8.671005 + 40 H 6.869775 5.310605 7.292259 9.175029 9.932998 + 41 H 2.970272 5.616614 5.663261 4.816546 4.729913 + 42 H 4.395137 6.370720 6.576616 6.048321 6.092080 + 43 H 4.596648 6.974141 6.582998 5.323137 5.102452 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773419 0.000000 + 13 H 3.604941 3.385958 0.000000 + 14 H 5.422613 5.292928 2.478053 0.000000 + 15 I 6.843385 6.894488 5.177189 3.103299 0.000000 + 16 Br 8.589935 7.728403 6.022384 4.353896 4.323150 + 17 Ni 6.823378 5.895220 5.039628 3.944372 3.825781 + 18 N 6.706927 5.897509 5.962655 5.123306 4.157842 + 19 C 7.698989 7.054576 7.090745 5.980697 4.301806 + 20 C 7.975440 7.427437 7.958788 7.058381 5.240532 + 21 C 7.285331 6.707288 7.817083 7.348115 5.931217 + 22 C 6.196253 5.435421 6.769894 6.636564 5.815988 + 23 C 5.890104 4.976915 5.764010 5.491249 4.970670 + 24 C 5.100254 3.884671 4.793316 5.013734 5.371181 + 25 C 4.581926 3.155439 5.016304 5.837302 6.526224 + 26 C 4.402683 2.689742 4.603902 5.881565 7.189966 + 27 C 4.764763 3.105972 3.887508 5.112694 6.837624 + 28 C 5.262950 3.851343 3.634239 4.173597 5.735966 + 29 N 5.419066 4.186668 4.152315 4.143483 4.934514 + 30 C 8.738395 8.154619 7.635713 6.084764 4.032641 + 31 H 8.915826 8.461314 8.912305 7.849753 5.703873 + 32 H 7.781124 7.300033 8.686554 8.318137 6.816639 + 33 H 5.847083 5.055444 6.928826 7.162007 6.633902 + 34 H 4.757461 3.510766 5.841041 6.689999 7.096969 + 35 H 4.445998 2.730136 5.199955 6.763898 8.172201 + 36 H 5.070669 3.432666 4.004954 5.519109 7.602497 + 37 C 6.141042 4.891948 3.613470 3.802216 5.776003 + 38 H 9.015168 8.278373 7.548163 5.958956 4.310648 + 39 H 8.495733 8.100050 7.261050 5.494802 3.091641 + 40 H 9.669371 9.115459 8.714884 7.136064 4.870498 + 41 H 5.864252 4.891891 2.886063 2.773518 5.050224 + 42 H 7.107331 5.856389 4.560112 4.241838 5.799003 + 43 H 6.424302 5.103133 3.887756 4.504664 6.774261 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.286720 0.000000 + 18 N 4.017158 1.973666 0.000000 + 19 C 4.549804 2.963950 1.344533 0.000000 + 20 C 5.945680 4.259702 2.380993 1.398558 0.000000 + 21 C 6.730753 4.738866 2.771686 2.413566 1.391077 + 22 C 6.352905 4.155108 2.395144 2.760079 2.396364 + 23 C 5.055125 2.808278 1.347616 2.335611 2.734469 + 24 C 5.022794 2.808991 2.377935 3.638720 4.206416 + 25 C 6.298176 4.156034 3.686226 4.851818 5.161130 + 26 C 6.631418 4.738631 4.766777 6.028272 6.479764 + 27 C 5.816197 4.261278 4.865692 6.203336 6.923493 + 28 C 4.425861 2.967082 3.940787 5.276279 6.203619 + 29 N 3.949589 1.976772 2.600952 3.941097 4.865752 + 30 C 3.999969 3.197307 2.428221 1.491103 2.525745 + 31 H 6.561229 5.118968 3.360454 2.155121 1.091634 + 32 H 7.812681 5.832273 3.865826 3.410592 2.163740 + 33 H 7.218679 4.965552 3.380171 3.850376 3.391232 + 34 H 7.181826 4.964451 4.101038 5.076329 5.086192 + 35 H 7.705248 5.830196 5.766456 6.984947 7.311789 + 36 H 6.406938 5.120339 5.910417 7.252728 8.008220 + 37 C 3.825868 3.195176 4.742000 5.993180 7.113706 + 38 H 3.133702 2.753910 2.616934 2.145862 3.357592 + 39 H 3.963961 3.347315 2.860280 2.130778 3.115260 + 40 H 4.884487 4.254926 3.331943 2.149922 2.659927 + 41 H 3.676243 3.231198 4.856365 6.042612 7.206942 + 42 H 3.029285 2.832310 4.568126 5.715145 6.923676 + 43 H 4.723719 4.275812 5.777539 7.048203 8.133210 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390326 0.000000 + 23 C 2.396165 1.394813 0.000000 + 24 C 3.779450 2.530068 1.475583 0.000000 + 25 C 4.405160 3.019005 2.529759 1.395244 0.000000 + 26 C 5.787299 4.404593 3.777691 2.394734 1.389203 + 27 C 6.481887 5.161903 4.205818 2.733720 2.396199 + 28 C 6.029843 4.851228 3.637287 2.333435 2.758377 + 29 N 4.767709 3.685040 2.376406 1.345619 2.394265 + 30 C 3.793983 4.250513 3.682145 4.795411 6.113010 + 31 H 2.164131 3.394802 3.825615 5.296173 6.241608 + 32 H 1.094145 2.161092 3.395555 4.683854 5.095012 + 33 H 2.158230 1.090537 2.166889 2.786519 2.732807 + 34 H 4.083925 2.731349 2.784848 2.166187 1.089644 + 35 H 6.480221 5.093640 4.680933 3.393013 2.158699 + 36 H 7.570383 6.242723 5.295565 3.824801 3.394619 + 37 C 7.166415 6.109028 4.790161 3.677230 4.248055 + 38 H 4.507739 4.740860 3.932791 4.803673 6.163068 + 39 H 4.323451 4.726057 4.099998 5.117103 6.449411 + 40 H 4.038380 4.783354 4.467787 5.697402 6.958109 + 41 H 7.345282 6.359161 5.029252 4.048071 4.722973 + 42 H 7.140442 6.213336 4.851431 3.957487 4.737073 + 43 H 8.106005 6.978431 5.713737 4.476643 4.784911 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.390891 0.000000 + 28 C 2.411171 1.397306 0.000000 + 29 N 2.769949 2.380785 1.344489 0.000000 + 30 C 7.168379 7.117486 5.998305 4.747615 0.000000 + 31 H 7.567872 8.008156 7.253357 5.910818 2.738526 + 32 H 6.481506 7.315598 6.988197 5.768846 4.686190 + 33 H 4.085520 5.088981 5.077204 4.101199 5.340456 + 34 H 2.157516 3.390712 3.847771 3.377905 6.464114 + 35 H 1.092762 2.161848 3.406786 3.862665 8.185465 + 36 H 2.164486 1.091562 2.154353 3.360272 8.101632 + 37 C 3.792816 2.526125 1.490487 2.424603 6.392240 + 38 H 7.076924 6.855197 5.647887 4.507143 1.101018 + 39 H 7.451250 7.324438 6.160280 4.964147 1.102621 + 40 H 8.079394 8.107618 7.026285 5.759079 1.098182 + 41 H 4.369392 3.178511 2.132312 2.796230 6.329677 + 42 H 4.475145 3.318105 2.143537 2.653952 5.932557 + 43 H 4.029257 2.645750 2.150728 3.343227 7.470219 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.507565 0.000000 + 33 H 4.307404 2.496486 0.000000 + 34 H 6.117122 4.569666 2.079405 0.000000 + 35 H 8.386860 7.051021 4.570767 2.495467 0.000000 + 36 H 9.090717 8.391294 6.120449 4.307145 2.506659 + 37 C 8.098351 8.185683 6.462343 5.337028 4.684451 + 38 H 3.676983 5.463426 5.803365 6.653429 8.126639 + 39 H 3.292328 5.201229 5.793238 6.848069 8.482907 + 40 H 2.432888 4.750614 5.859515 7.200893 9.065218 + 41 H 8.154666 8.377999 6.774031 5.787249 5.268995 + 42 H 7.845934 8.192620 6.696576 5.799386 5.416201 + 43 H 9.134972 9.095380 7.221163 5.861099 4.735196 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.740859 0.000000 + 38 H 7.773601 5.856328 0.000000 + 39 H 8.277451 6.447183 1.762116 0.000000 + 40 H 9.107251 7.443879 1.802507 1.787432 0.000000 + 41 H 3.397552 1.101331 5.861284 6.195285 7.413556 + 42 H 3.616495 1.101528 5.246499 6.069584 6.937664 + 43 H 2.404719 1.098329 6.902015 7.542017 8.511328 + 41 42 43 + 41 H 0.000000 + 42 H 1.757222 0.000000 + 43 H 1.790009 1.801710 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1672247 0.1331477 0.1260811 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3584.5072648039 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3584.4371475285 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24411 LenP2D= 63331. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.33D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.001249 0.004813 -0.004830 + Rot= 0.999999 -0.001210 0.000071 0.000424 Ang= -0.15 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5175 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25456779 A.U. after 22 cycles + NFock= 22 Conv=0.43D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7861 S= 0.5179 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7861, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.96335663D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24411 LenP2D= 63331. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003827551 -0.002539547 0.000196266 + 2 6 0.008797934 0.002744901 0.001477564 + 3 6 -0.008728990 -0.004261200 0.000403044 + 4 6 -0.002803049 0.000242349 -0.000651133 + 5 6 -0.006407877 0.000690040 -0.002668403 + 6 6 0.006063804 0.001693695 0.001003479 + 7 1 -0.000177321 -0.000023414 -0.000699230 + 8 1 0.002293854 0.002966514 -0.001419708 + 9 6 0.001821535 -0.000559846 0.000231481 + 10 1 -0.000124822 0.000482788 -0.000102930 + 11 1 -0.000195437 -0.000055400 0.000323685 + 12 1 0.000720874 0.000508229 0.000186356 + 13 1 0.001064766 -0.001061717 0.001491492 + 14 1 -0.000264523 -0.000273485 -0.000048639 + 15 53 0.001858084 0.000102783 0.000184634 + 16 35 -0.000182129 -0.000406732 -0.000105594 + 17 28 -0.000768040 -0.000058261 0.000922960 + 18 7 -0.000007247 -0.000072626 -0.000082386 + 19 6 -0.000087759 0.000485605 -0.000459003 + 20 6 0.000200591 0.000093748 -0.000364032 + 21 6 -0.000148632 0.000334205 -0.000433534 + 22 6 0.000353273 -0.000052278 -0.000192501 + 23 6 0.000702269 0.000576114 -0.000597181 + 24 6 0.000562106 0.000311925 -0.000376286 + 25 6 0.000036253 -0.000032776 0.000060464 + 26 6 0.000157108 0.000112251 -0.000063805 + 27 6 0.000068733 -0.000135925 0.000103697 + 28 6 0.000313878 -0.000161776 0.000146634 + 29 7 0.000407466 -0.000075360 -0.000189519 + 30 6 -0.000228536 -0.000304069 0.000100537 + 31 1 0.000105676 -0.000175290 0.000186190 + 32 1 -0.000305694 -0.001123695 0.000840783 + 33 1 -0.000518273 -0.000314046 0.000221986 + 34 1 -0.000099077 0.000058523 0.000115769 + 35 1 -0.000339394 -0.000015907 0.000041144 + 36 1 -0.000237677 0.000157578 -0.000054087 + 37 6 -0.000142291 0.000013380 0.000523567 + 38 1 -0.000006592 0.000323777 -0.000282188 + 39 1 -0.000012814 0.000277753 0.000490957 + 40 1 0.000130045 -0.000251268 0.000015403 + 41 1 -0.000271149 0.000102622 0.000183936 + 42 1 0.000489993 -0.000349030 -0.000195172 + 43 1 -0.000263371 0.000024867 -0.000466700 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008797934 RMS 0.001622592 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 22 Step number 1 out of a maximum of 40 + Point Number: 22 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27335 + NET REACTION COORDINATE UP TO THIS POINT = 6.29908 + # OF POINTS ALONG THE PATH = 22 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.086932 -1.907485 -1.353311 + 2 6 0 -0.337887 -0.971023 -2.074824 + 3 6 0 1.045624 -0.995367 -1.996849 + 4 6 0 1.720586 -1.929866 -1.200627 + 5 6 0 0.947296 -2.839091 -0.469796 + 6 6 0 -0.439823 -2.829216 -0.529656 + 7 1 0 -0.841813 -0.243316 -2.714662 + 8 1 0 1.631729 -0.255273 -2.566982 + 9 6 0 3.222172 -1.954359 -1.148756 + 10 1 0 3.591032 -2.852152 -0.635415 + 11 1 0 3.651617 -1.941261 -2.161993 + 12 1 0 3.620491 -1.077791 -0.616474 + 13 1 0 1.448417 -3.576528 0.167480 + 14 1 0 -1.022066 -3.550256 0.046849 + 15 53 0 -3.154420 -1.956756 -1.531228 + 16 35 0 -3.374999 -1.038043 2.694292 + 17 28 0 -1.804451 0.056266 1.442518 + 18 7 0 -1.621394 1.519470 0.123360 + 19 6 0 -2.642122 2.163648 -0.470105 + 20 6 0 -2.394593 3.195364 -1.380875 + 21 6 0 -1.084639 3.557015 -1.673906 + 22 6 0 -0.041671 2.888349 -1.043366 + 23 6 0 -0.346942 1.870962 -0.141911 + 24 6 0 0.670702 1.116136 0.615124 + 25 6 0 2.037790 1.382585 0.547080 + 26 6 0 2.902212 0.631256 1.333100 + 27 6 0 2.380017 -0.366987 2.149041 + 28 6 0 1.001508 -0.590970 2.172910 + 29 7 0 0.176685 0.155689 1.418071 + 30 6 0 -4.027712 1.729040 -0.126029 + 31 1 0 -3.236546 3.709749 -1.846181 + 32 1 0 -0.876986 4.362933 -2.378596 + 33 1 0 0.992112 3.161858 -1.241775 + 34 1 0 2.420169 2.171677 -0.099397 + 35 1 0 3.977044 0.823598 1.310557 + 36 1 0 3.031598 -0.976209 2.776966 + 37 6 0 0.386632 -1.648408 3.025180 + 38 1 0 -4.112049 1.499025 0.949620 + 39 1 0 -4.266815 0.791727 -0.659704 + 40 1 0 -4.766380 2.492378 -0.407093 + 41 1 0 -0.025509 -2.449042 2.391338 + 42 1 0 -0.469187 -1.247470 3.589254 + 43 1 0 1.119506 -2.081856 3.716774 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.399503 0.000000 + 3 C 2.407051 1.385921 0.000000 + 4 C 2.811756 2.433293 1.401011 0.000000 + 5 C 2.405530 2.778037 2.396013 1.399565 0.000000 + 6 C 1.395259 2.418846 2.778886 2.434420 1.388445 + 7 H 2.163981 1.092195 2.154821 3.420912 3.870191 + 8 H 3.404984 2.152650 1.102864 2.163119 3.397463 + 9 C 4.314211 3.807699 2.525131 1.502681 2.533534 + 10 H 4.826087 4.587695 3.432237 2.160704 2.648950 + 11 H 4.807178 4.106715 2.777263 2.157136 3.314059 + 12 H 4.836441 4.219828 2.922699 2.162615 3.204632 + 13 H 3.395071 3.873947 3.392485 2.158075 1.095927 + 14 H 2.159480 3.409111 3.870336 3.421111 2.156633 + 15 I 2.075714 3.033154 4.333756 4.886278 4.327728 + 16 Br 4.730145 5.654468 6.445971 6.475394 5.651324 + 17 Ni 3.491105 3.946876 4.588911 4.832889 4.428561 + 18 N 3.769645 3.561173 4.234699 4.981936 5.093825 + 19 C 4.446660 4.208418 5.090167 6.026918 6.157217 + 20 C 5.267809 4.697913 5.456808 6.575346 6.957941 + 21 C 5.473897 4.606680 5.036517 6.180546 6.818271 + 22 C 4.918197 4.005796 4.144224 5.132784 5.840429 + 23 C 4.036302 3.437021 3.687259 4.454419 4.895627 + 24 C 4.013265 3.550958 3.379559 3.698288 4.110642 + 25 C 4.919342 4.249434 3.620860 3.758647 4.477249 + 26 C 5.438316 4.967845 4.145043 3.791484 4.372120 + 27 C 5.163268 5.058942 4.400440 3.754691 3.875860 + 28 C 4.304536 4.470086 4.189556 3.700063 3.469997 + 29 N 3.678855 3.706019 3.706975 3.686563 3.623063 + 30 C 4.835155 4.970206 6.054842 6.898209 6.762892 + 31 H 6.034656 5.510365 6.363789 7.536256 7.892166 + 32 H 6.357155 5.369729 5.705571 6.909002 7.670768 + 33 H 5.480246 4.420811 4.225579 5.143735 6.050566 + 34 H 5.523733 4.624474 3.939527 4.304042 5.235872 + 35 H 6.340257 5.770624 4.779204 4.356513 5.075856 + 36 H 5.906671 5.907058 5.170471 4.295283 4.284403 + 37 C 4.627061 5.195557 5.107006 4.440281 3.734558 + 38 H 5.104814 5.430717 6.442458 7.099330 6.814027 + 39 H 4.228296 4.532805 5.762263 6.599139 6.356561 + 40 H 5.813128 5.864130 6.962118 7.890923 7.815024 + 41 H 3.929669 4.714735 4.745174 4.027480 3.047059 + 42 H 5.024557 5.672340 5.793337 5.310717 4.584273 + 43 H 5.532137 6.074583 5.816477 4.956332 4.257984 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.409211 0.000000 + 8 H 3.881650 2.477975 0.000000 + 9 C 3.815608 4.679284 2.725393 0.000000 + 10 H 4.032307 5.547919 3.783331 1.098002 0.000000 + 11 H 4.493648 4.835222 2.662052 1.100565 1.778716 + 12 H 4.422803 5.001090 2.904512 1.100162 1.774707 + 13 H 2.147073 4.966104 4.305998 2.740459 2.400033 + 14 H 1.091450 4.312109 4.973092 4.689340 4.715242 + 15 I 3.022147 3.111999 5.184115 6.388053 6.863333 + 16 Br 4.713534 6.025397 7.304865 7.689689 7.931175 + 17 Ni 3.752025 4.277682 5.289657 6.002020 6.472089 + 18 N 4.553417 3.430675 4.579351 6.094743 6.845159 + 19 C 5.457322 3.751350 5.339838 7.197812 8.002361 + 20 C 6.390718 4.001829 5.433693 7.623751 8.541421 + 21 C 6.519896 3.947741 4.765478 7.014246 8.001112 + 22 C 5.754388 3.638789 3.873504 5.840856 6.805608 + 23 C 4.717060 3.366618 3.783779 5.327795 6.169197 + 24 C 4.255537 3.901703 3.595849 4.364541 5.083256 + 25 C 5.003718 4.644849 3.541870 3.926043 4.663031 + 26 C 5.158868 5.582739 4.196510 3.598248 4.060007 + 27 C 4.603204 5.835331 4.776325 3.755588 3.923748 + 28 C 3.793553 5.235175 4.793376 4.221806 4.439062 + 29 N 3.617096 4.275046 4.262240 4.507316 4.992162 + 30 C 5.814943 4.554247 6.474953 8.195988 8.904609 + 31 H 7.232770 4.702737 6.319894 8.618791 9.546744 + 32 H 7.438864 4.618627 5.258989 7.630451 8.663678 + 33 H 6.200848 4.138585 3.720493 5.581890 6.579542 + 34 H 5.776990 4.828285 3.549747 4.332268 5.186241 + 35 H 6.019813 6.368836 4.658301 3.786172 4.176955 + 36 H 5.139860 6.760061 5.571101 4.050234 3.934015 + 37 C 3.835908 6.035656 5.896046 5.055258 5.011700 + 38 H 5.865763 5.211253 6.959528 8.373759 8.987910 + 39 H 5.270105 4.126112 6.287029 7.991563 8.661651 + 40 H 6.859554 5.311415 7.290439 9.172813 9.922826 + 41 H 2.974625 5.621638 5.669567 4.829534 4.733191 + 42 H 4.412278 6.394257 6.580086 6.047690 6.075212 + 43 H 4.585000 6.970679 6.563868 5.301966 5.063926 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.770643 0.000000 + 13 H 3.599255 3.402379 0.000000 + 14 H 5.413979 5.301549 2.473566 0.000000 + 15 I 6.835222 6.892662 5.166757 3.094593 0.000000 + 16 Br 8.589101 7.739486 6.007831 4.342403 4.329863 + 17 Ni 6.837492 5.912320 5.040245 3.945506 3.836384 + 18 N 6.708513 5.896650 5.949360 5.105601 4.143908 + 19 C 7.702202 7.053274 7.077333 5.961587 4.285575 + 20 C 7.971934 7.417911 7.938807 7.030336 5.210018 + 21 C 7.273334 6.688635 7.790669 7.312880 5.891182 + 22 C 6.181977 5.415158 6.743971 6.603437 5.779469 + 23 C 5.882368 4.965972 5.744057 5.466354 4.946065 + 24 C 5.093713 3.877036 4.777691 4.996360 5.355469 + 25 C 4.581644 3.148373 5.008419 5.826308 6.513801 + 26 C 4.403989 2.690279 4.601916 5.877026 7.182268 + 27 C 4.762385 3.113212 3.885308 5.111416 6.833867 + 28 C 5.257162 3.857037 3.624229 4.168016 5.732168 + 29 N 5.411951 4.185767 4.136511 4.129319 4.925144 + 30 C 8.751478 8.161731 7.630412 6.077397 4.040088 + 31 H 8.915181 8.452910 8.893455 7.822733 5.675845 + 32 H 7.765181 7.275566 8.655926 8.277825 6.770761 + 33 H 5.827657 5.027325 6.899280 7.125302 6.593763 + 34 H 4.763090 3.502454 5.835871 6.679139 7.083089 + 35 H 4.450724 2.730541 5.202085 6.761557 8.164796 + 36 H 5.070411 3.445657 4.009681 5.523717 7.601897 + 37 C 6.136176 4.903580 3.607144 3.804196 5.778839 + 38 H 9.043905 8.299687 7.569132 5.988174 4.360513 + 39 H 8.510445 8.105959 7.240840 5.466300 3.090491 + 40 H 9.674684 9.117541 8.705484 7.123158 4.863834 + 41 H 5.874684 4.921441 2.896416 2.775324 5.041722 + 42 H 7.109093 5.868765 4.561825 4.261118 5.825195 + 43 H 6.402441 5.102951 3.865193 4.495651 6.769315 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.287155 0.000000 + 18 N 4.028114 1.978548 0.000000 + 19 C 4.560850 2.966627 1.345010 0.000000 + 20 C 5.957343 4.263069 2.381005 1.398289 0.000000 + 21 C 6.741029 4.741885 2.769452 2.411714 1.390194 + 22 C 6.363782 4.160253 2.393868 2.759740 2.396751 + 23 C 5.067100 2.815647 1.348386 2.336927 2.735315 + 24 C 5.033004 2.816786 2.378700 3.640028 4.207521 + 25 C 6.306207 4.162180 3.686177 4.852453 5.162286 + 26 C 6.636474 4.742916 4.766068 6.028218 6.480468 + 27 C 5.819607 4.264749 4.865531 6.203702 6.924418 + 28 C 4.430071 2.970823 3.941349 5.277262 6.204775 + 29 N 3.958307 1.983779 2.601781 3.942433 4.866744 + 30 C 4.004622 3.193964 2.428267 1.492358 2.528206 + 31 H 6.570890 5.119998 3.359335 2.153452 1.090865 + 32 H 7.819515 5.831679 3.859950 3.405128 2.159119 + 33 H 7.225196 4.966980 3.375122 3.847019 3.389726 + 34 H 7.189645 4.969897 4.099906 5.075853 5.086459 + 35 H 7.709278 5.833686 5.765083 6.984257 7.312103 + 36 H 6.407430 5.121926 5.909347 7.252122 8.008322 + 37 C 3.825167 3.195555 4.742170 5.993508 7.114118 + 38 H 3.166045 2.765775 2.624211 2.148960 3.355358 + 39 H 3.923352 3.320163 2.853253 2.134887 3.130938 + 40 H 4.900858 4.257784 3.334497 2.150467 2.658537 + 41 H 3.647162 3.215815 4.841453 6.025897 7.190374 + 42 H 3.047714 2.844491 4.582135 5.730250 6.938887 + 43 H 4.726055 4.277070 5.778815 7.050114 8.135354 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390136 0.000000 + 23 C 2.394573 1.393157 0.000000 + 24 C 3.778726 2.529585 1.475962 0.000000 + 25 C 4.405733 3.020099 2.529855 1.394473 0.000000 + 26 C 5.787671 4.405509 3.777503 2.393791 1.389082 + 27 C 6.482018 5.162678 4.206327 2.733919 2.396748 + 28 C 6.029576 4.851631 3.638383 2.334598 2.759008 + 29 N 4.766579 3.684261 2.376950 1.345822 2.393243 + 30 C 3.794614 4.251356 3.683540 4.795837 6.112562 + 31 H 2.164189 3.395061 3.825635 5.296361 6.241956 + 32 H 1.090510 2.157542 3.390225 4.679678 5.092934 + 33 H 2.157726 1.087603 2.160828 2.781430 2.731164 + 34 H 4.084351 2.732280 2.783728 2.164566 1.089410 + 35 H 6.480681 5.094529 4.680117 3.391328 2.157793 + 36 H 7.569927 6.242975 5.295353 3.824304 3.394696 + 37 C 7.165367 6.108901 4.791092 3.678556 4.249026 + 38 H 4.503712 4.740273 3.937742 4.809698 6.164099 + 39 H 4.336089 4.732321 4.098568 5.109746 6.446199 + 40 H 4.036520 4.783776 4.470785 5.700950 6.959800 + 41 H 7.329440 6.347062 5.018278 4.043531 4.726506 + 42 H 7.152811 6.224864 4.864274 3.966287 4.738876 + 43 H 8.106452 6.979270 5.715304 4.477590 4.784617 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391020 0.000000 + 28 C 2.410766 1.396791 0.000000 + 29 N 2.768011 2.379534 1.344476 0.000000 + 30 C 7.166452 7.115354 5.996718 4.747276 0.000000 + 31 H 7.567648 8.007956 7.253302 5.910738 2.740087 + 32 H 6.479540 7.312982 6.984706 5.764183 4.683858 + 33 H 4.084411 5.086911 5.073843 4.095944 5.338211 + 34 H 2.158080 3.391446 3.848143 3.376410 6.463112 + 35 H 1.092139 2.161260 3.405653 3.860103 8.182892 + 36 H 2.164586 1.090871 2.152803 3.358321 8.098124 + 37 C 3.793171 2.526508 1.490842 2.425210 6.389343 + 38 H 7.078131 6.860578 5.658002 4.518543 1.103195 + 39 H 7.442578 7.308354 6.139282 4.946351 1.104778 + 40 H 8.080802 8.110535 7.030789 5.764133 1.098778 + 41 H 4.379458 3.190645 2.134222 2.787966 6.309607 + 42 H 4.470589 3.311710 2.144752 2.664590 5.943571 + 43 H 4.027520 2.643378 2.149460 3.343584 7.468863 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505522 0.000000 + 33 H 4.306628 2.495691 0.000000 + 34 H 6.116809 4.568105 2.079623 0.000000 + 35 H 8.386343 7.049706 4.570742 2.495826 0.000000 + 36 H 9.089628 8.388283 6.118283 4.307725 2.506696 + 37 C 8.097371 8.181305 6.458496 5.337725 4.684208 + 38 H 3.670192 5.453863 5.798249 6.650021 8.125263 + 39 H 3.314216 5.215270 5.797641 6.850837 8.476093 + 40 H 2.427624 4.744807 5.857059 7.200279 9.065463 + 41 H 8.136218 8.359443 6.761454 5.791041 5.281921 + 42 H 7.859787 8.201107 6.701970 5.800439 5.408396 + 43 H 9.135883 9.092570 7.218031 5.860668 4.732553 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.740312 0.000000 + 38 H 7.778025 5.869618 0.000000 + 39 H 8.258519 6.417725 1.764694 0.000000 + 40 H 9.109215 7.448499 1.804319 1.790416 0.000000 + 41 H 3.415238 1.101195 5.862218 6.148181 7.397615 + 42 H 3.604010 1.100616 5.270802 6.052599 6.958672 + 43 H 2.400373 1.096944 6.917299 7.511558 8.519011 + 41 42 43 + 41 H 0.000000 + 42 H 1.753747 0.000000 + 43 H 1.789600 1.799001 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1672268 0.1333668 0.1262452 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3584.7140424036 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3584.6438327777 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24414 LenP2D= 63349. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.27D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.001702 0.001285 -0.000650 + Rot= 0.999999 -0.001229 0.000452 -0.000125 Ang= -0.15 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7861 S= 0.5179 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25473810 A.U. after 22 cycles + NFock= 22 Conv=0.46D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7853 S= 0.5175 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7853, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.96425545D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24414 LenP2D= 63349. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.003419737 0.002248015 0.000147431 + 2 6 -0.006808781 -0.002193686 -0.001274179 + 3 6 0.008565481 0.005349208 -0.000799974 + 4 6 0.000791707 -0.000826369 0.000345953 + 5 6 0.006480680 0.000358444 0.001728965 + 6 6 -0.005298286 -0.000834611 -0.001463613 + 7 1 0.000291238 0.000059170 0.000563247 + 8 1 -0.003635321 -0.004145054 0.002176982 + 9 6 -0.002008904 -0.000678536 -0.001213696 + 10 1 0.000202273 -0.000421552 0.000405480 + 11 1 0.000222793 -0.000211625 -0.000133823 + 12 1 -0.000346309 0.000763167 0.000442386 + 13 1 -0.000810442 0.000808210 -0.000965435 + 14 1 -0.000064689 0.000046285 0.000136999 + 15 53 -0.000907110 0.000243912 -0.000253706 + 16 35 0.000062564 -0.000080684 -0.000163547 + 17 28 0.000360923 0.000057525 -0.000355786 + 18 7 -0.000044198 -0.000121814 0.000311457 + 19 6 -0.000094044 -0.000543257 0.000513631 + 20 6 -0.000156042 -0.000446032 0.000314973 + 21 6 -0.000074858 -0.000529263 0.000603841 + 22 6 -0.000940544 -0.000100977 -0.000054257 + 23 6 -0.000728284 -0.000486217 0.000802029 + 24 6 -0.000426445 -0.000236786 0.000239335 + 25 6 0.000290579 -0.000023711 -0.000109853 + 26 6 -0.000026768 -0.000050699 0.000075507 + 27 6 0.000209777 0.000094931 -0.000156618 + 28 6 -0.000366578 0.000104416 -0.000055182 + 29 7 -0.000699884 0.000100488 0.000128276 + 30 6 -0.000366542 -0.001059936 0.000309812 + 31 1 -0.000132863 0.000079738 -0.000302036 + 32 1 0.000239440 0.000675870 -0.000885485 + 33 1 0.001320782 0.000346952 -0.000636989 + 34 1 0.000157893 0.000066422 -0.000046761 + 35 1 0.000086053 0.000102279 0.000118037 + 36 1 0.000185526 -0.000093005 0.000099025 + 37 6 -0.000236757 0.000092223 -0.000293332 + 38 1 0.000229897 0.000632975 -0.001707793 + 39 1 0.000400183 0.001555478 0.001107559 + 40 1 0.000294116 -0.000613003 0.000137896 + 41 1 -0.000054346 0.000097114 -0.000033050 + 42 1 0.000096979 0.000178036 0.000084358 + 43 1 0.000319375 -0.000364043 0.000111934 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008565481 RMS 0.001561246 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 23 Step number 1 out of a maximum of 40 + Point Number: 23 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27202 + NET REACTION COORDINATE UP TO THIS POINT = 6.57110 + # OF POINTS ALONG THE PATH = 23 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.077882 -1.886380 -1.358623 + 2 6 0 -0.333548 -0.957221 -2.081353 + 3 6 0 1.057837 -0.974231 -1.989151 + 4 6 0 1.724829 -1.918637 -1.198477 + 5 6 0 0.952719 -2.823332 -0.467017 + 6 6 0 -0.443215 -2.819300 -0.543242 + 7 1 0 -0.830986 -0.221670 -2.715264 + 8 1 0 1.626743 -0.260428 -2.576528 + 9 6 0 3.221712 -1.951028 -1.147119 + 10 1 0 3.590750 -2.837152 -0.605277 + 11 1 0 3.657346 -1.963345 -2.159952 + 12 1 0 3.612561 -1.055618 -0.631308 + 13 1 0 1.445834 -3.566694 0.164768 + 14 1 0 -1.028553 -3.540170 0.030355 + 15 53 0 -3.149857 -1.931028 -1.554517 + 16 35 0 -3.377557 -1.057289 2.691533 + 17 28 0 -1.806118 0.054562 1.451582 + 18 7 0 -1.622862 1.519174 0.137723 + 19 6 0 -2.643243 2.160435 -0.459657 + 20 6 0 -2.396292 3.180486 -1.385030 + 21 6 0 -1.086314 3.534108 -1.690075 + 22 6 0 -0.042368 2.868106 -1.058492 + 23 6 0 -0.348659 1.863651 -0.138893 + 24 6 0 0.669766 1.111656 0.618849 + 25 6 0 2.037433 1.379876 0.551321 + 26 6 0 2.901467 0.631142 1.340077 + 27 6 0 2.379781 -0.369826 2.153067 + 28 6 0 1.001019 -0.595114 2.175513 + 29 7 0 0.174811 0.152539 1.422622 + 30 6 0 -4.027988 1.735215 -0.107418 + 31 1 0 -3.237959 3.691717 -1.856447 + 32 1 0 -0.878713 4.329975 -2.410765 + 33 1 0 0.995122 3.131096 -1.277206 + 34 1 0 2.420150 2.170882 -0.093067 + 35 1 0 3.975275 0.828696 1.323391 + 36 1 0 3.031605 -0.977988 2.782131 + 37 6 0 0.385124 -1.653694 3.024980 + 38 1 0 -4.110688 1.520742 0.964636 + 39 1 0 -4.269330 0.798333 -0.625653 + 40 1 0 -4.765940 2.492088 -0.396185 + 41 1 0 -0.058765 -2.438797 2.384727 + 42 1 0 -0.453455 -1.241470 3.613177 + 43 1 0 1.128409 -2.114066 3.696262 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.392734 0.000000 + 3 C 2.406425 1.394541 0.000000 + 4 C 2.807469 2.437357 1.400695 0.000000 + 5 C 2.407527 2.782613 2.397315 1.396303 0.000000 + 6 C 1.392117 2.417675 2.783540 2.437405 1.398019 + 7 H 2.161641 1.091019 2.158991 3.422357 3.873612 + 8 H 3.382604 2.138565 1.085439 2.158309 3.387155 + 9 C 4.305279 3.807929 2.519029 1.498114 2.524239 + 10 H 4.823652 4.594894 3.435291 2.162687 2.641687 + 11 H 4.803169 4.116515 2.786568 2.158947 3.304635 + 12 H 4.818653 4.205246 2.894301 2.151747 3.197900 + 13 H 3.393129 3.875643 3.392753 2.156935 1.093115 + 14 H 2.160258 3.407927 3.874980 3.423523 2.164873 + 15 I 2.081694 3.026128 4.336942 4.887687 4.337049 + 16 Br 4.730715 5.661841 6.448909 6.473674 5.643283 + 17 Ni 3.492110 3.959015 4.593398 4.835692 4.424305 + 18 N 3.759502 3.566394 4.234007 4.981065 5.084947 + 19 C 4.431163 4.205279 5.085615 6.022021 6.145643 + 20 C 5.235650 4.675510 5.436694 6.558925 6.935737 + 21 C 5.430619 4.570754 5.001195 6.154398 6.787531 + 22 C 4.875193 3.970411 4.103674 5.104458 5.807970 + 23 C 4.010267 3.425011 3.668142 4.441596 4.875352 + 24 C 3.994107 3.546546 3.362022 3.687615 4.091857 + 25 C 4.901174 4.244355 3.599365 3.746959 4.458764 + 26 C 5.427350 4.969347 4.130370 3.785513 4.358509 + 27 C 5.156291 5.063349 4.389854 3.749750 3.862776 + 28 C 4.298757 4.475835 4.182270 3.695866 3.456913 + 29 N 3.669027 3.710504 3.699938 3.682728 3.609943 + 30 C 4.835761 4.979409 6.061983 6.901880 6.761442 + 31 H 6.002410 5.486239 6.343702 7.519193 7.870081 + 32 H 6.307910 5.325426 5.662383 6.877006 7.635581 + 33 H 5.429460 4.373369 4.167074 5.102790 6.009444 + 34 H 5.504474 4.617485 3.916985 4.292967 5.218752 + 35 H 6.332396 5.774751 4.768116 4.355705 5.067417 + 36 H 5.904143 5.914234 5.163421 4.293918 4.275982 + 37 C 4.627149 5.203480 5.104481 4.438761 3.726159 + 38 H 5.118977 5.448407 6.454720 7.110671 6.823394 + 39 H 4.234414 4.548781 5.777527 6.606057 6.356998 + 40 H 5.805087 5.863755 6.961989 7.888488 7.807802 + 41 H 3.918728 4.713432 4.745794 4.036227 3.050149 + 42 H 5.052189 5.702881 5.808744 5.324988 4.596477 + 43 H 5.520093 6.070951 5.798977 4.934814 4.226916 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.408186 0.000000 + 8 H 3.868695 2.461946 0.000000 + 9 C 3.814480 4.676978 2.728602 0.000000 + 10 H 4.034481 5.553786 3.792448 1.102269 0.000000 + 11 H 4.490101 4.846331 2.682687 1.102614 1.784653 + 12 H 4.423534 4.978298 2.891312 1.104800 1.781858 + 13 H 2.151368 4.966657 4.298700 2.735903 2.392877 + 14 H 1.091461 4.311601 4.960155 4.687917 4.715529 + 15 I 3.022849 3.105866 5.162491 6.384612 6.867161 + 16 Br 4.709439 6.034629 7.309615 7.686636 7.911648 + 17 Ni 3.754452 4.288332 5.301832 6.004558 6.459014 + 18 N 4.547267 3.434697 4.592828 6.096148 6.834572 + 19 C 5.444710 3.747861 5.345512 7.195445 7.991229 + 20 C 6.365575 3.974213 5.426266 7.612556 8.524356 + 21 C 6.488035 3.901548 4.748155 6.995757 7.977761 + 22 C 5.724749 3.593540 3.857213 5.821180 6.779006 + 23 C 4.701326 3.349461 3.788930 5.321264 6.150935 + 24 C 4.247540 3.891828 3.606779 4.360172 5.061987 + 25 C 4.998476 4.632856 3.555658 3.922007 4.640457 + 26 C 5.161331 5.577122 4.214216 3.599487 4.035911 + 27 C 4.608613 5.833663 4.790418 3.755034 3.893920 + 28 C 3.797952 5.235972 4.804730 4.220173 4.412055 + 29 N 3.616408 4.274782 4.274558 4.506902 4.971847 + 30 C 5.812413 4.566298 6.484988 8.199239 8.899413 + 31 H 7.206140 4.673937 6.308985 8.606456 9.530101 + 32 H 7.401988 4.562068 5.232264 7.606661 8.637337 + 33 H 6.165608 4.079671 3.686409 5.550010 6.542840 + 34 H 5.770913 4.813534 3.564876 4.329396 5.168469 + 35 H 6.026213 6.365073 4.680936 3.794489 4.160056 + 36 H 5.150040 6.761138 5.586033 4.052401 3.904315 + 37 C 3.844085 6.039869 5.904210 5.053815 4.985517 + 38 H 5.878777 5.228204 6.973559 8.383125 8.987102 + 39 H 5.266234 4.150794 6.300044 7.996663 8.660139 + 40 H 6.849702 5.312859 7.293602 9.171029 9.913565 + 41 H 2.977513 5.614435 5.674529 4.844934 4.734741 + 42 H 4.445838 6.421191 6.603190 6.055638 6.057817 + 43 H 4.576106 6.966209 6.559894 5.278905 5.008914 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.778406 0.000000 + 13 H 3.586897 3.410857 0.000000 + 14 H 5.407538 5.305727 2.478177 0.000000 + 15 I 6.834150 6.881058 5.172207 3.098563 0.000000 + 16 Br 8.593468 7.739705 5.995562 4.331788 4.340991 + 17 Ni 6.853069 5.910415 5.034340 3.942917 3.845105 + 18 N 6.729624 5.884778 5.940007 5.095262 4.135128 + 19 C 7.719714 7.036160 7.064734 5.945101 4.265611 + 20 C 7.981605 7.390466 7.917591 7.002945 5.169541 + 21 C 7.276337 6.653270 7.763608 7.280702 5.843312 + 22 C 6.184175 5.379276 6.716976 6.574508 5.738834 + 23 C 5.897342 4.945287 5.727221 5.449053 4.924458 + 24 C 5.109109 3.862643 4.763972 4.986993 5.345182 + 25 C 4.599157 3.132295 4.996796 5.820527 6.504200 + 26 C 4.421868 2.690199 4.595873 5.878799 7.180663 + 27 C 4.772170 3.121347 3.878860 5.116026 6.838160 + 28 C 5.265395 3.861406 3.615417 4.170637 5.738254 + 29 N 5.425850 4.182869 4.126790 4.125845 4.925244 + 30 C 8.772490 8.151147 7.625421 6.070031 4.038136 + 31 H 8.922840 8.424238 8.871740 7.793696 5.631535 + 32 H 7.761740 7.234820 8.625211 8.241401 6.715013 + 33 H 5.815497 4.979633 6.866063 7.093008 6.548500 + 34 H 4.784820 3.481645 5.825423 6.672698 7.070112 + 35 H 4.475517 2.739169 5.201916 6.767365 8.164921 + 36 H 5.078057 3.463395 4.008324 5.533709 7.610866 + 37 C 6.138961 4.913501 3.600762 3.811175 5.791787 + 38 H 9.068862 8.296580 7.576063 5.998772 4.379959 + 39 H 8.533060 8.096998 7.234731 5.454869 3.092801 + 40 H 9.690897 9.101691 8.695381 7.109018 4.849475 + 41 H 5.889791 4.948564 2.909328 2.774271 5.032923 + 42 H 7.123820 5.880704 4.572253 4.295506 5.869509 + 43 H 6.380712 5.100901 3.831754 4.486104 6.775525 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.289784 0.000000 + 18 N 4.029772 1.976081 0.000000 + 19 C 4.563218 2.964509 1.345086 0.000000 + 20 C 5.961542 4.262168 2.382630 1.399216 0.000000 + 21 C 6.747533 4.742928 2.772848 2.413490 1.390735 + 22 C 6.371412 4.162609 2.397604 2.761150 2.396907 + 23 C 5.071235 2.815422 1.348619 2.335827 2.734906 + 24 C 5.037972 2.817959 2.377750 3.638564 4.206698 + 25 C 6.312083 4.164110 3.686221 4.851812 5.162322 + 26 C 6.641038 4.744074 4.764851 6.026740 6.480094 + 27 C 5.823185 4.265434 4.863237 6.201557 6.923418 + 28 C 4.433036 2.970887 3.937962 5.274259 6.202769 + 29 N 3.961457 1.983562 2.598131 3.939041 4.864354 + 30 C 4.006902 3.192457 2.427220 1.490772 2.526565 + 31 H 6.576980 5.120754 3.362320 2.156278 1.091786 + 32 H 7.829449 5.835834 3.866413 3.409881 2.162522 + 33 H 7.239736 4.975770 3.384399 3.853345 3.393487 + 34 H 7.196422 4.972533 4.101698 5.076657 5.087885 + 35 H 7.713163 5.834400 5.763827 6.982662 7.311862 + 36 H 6.410293 5.122507 5.907010 7.250020 8.007509 + 37 C 3.824219 3.193002 4.736597 5.988429 7.110117 + 38 H 3.188400 2.774499 2.621653 2.142711 3.348856 + 39 H 3.904141 3.306889 2.847130 2.127683 3.124032 + 40 H 4.905067 4.256327 3.333251 2.149387 2.658371 + 41 H 3.607918 3.184468 4.812583 5.993578 7.159011 + 42 H 3.071436 2.860400 4.589929 5.740741 6.950567 + 43 H 4.736031 4.284038 5.782138 7.054671 8.140966 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390064 0.000000 + 23 C 2.395982 1.395853 0.000000 + 24 C 3.779316 2.530954 1.475419 0.000000 + 25 C 4.407081 3.021903 2.530586 1.395355 0.000000 + 26 C 5.788906 4.407188 3.777532 2.394066 1.388990 + 27 C 6.482612 5.163828 4.205459 2.733635 2.396717 + 28 C 6.029113 4.851941 3.636431 2.333665 2.759119 + 29 N 4.765955 3.684752 2.374921 1.345710 2.394761 + 30 C 3.793977 4.251252 3.681704 4.794286 6.111426 + 31 H 2.163815 3.395124 3.826209 5.296615 6.242733 + 32 H 1.093570 2.159902 3.394866 4.683367 5.097150 + 33 H 2.159920 1.092422 2.169774 2.789090 2.738009 + 34 H 4.087066 2.735354 2.786179 2.166247 1.089678 + 35 H 6.482277 5.096471 4.680364 3.391583 2.157574 + 36 H 7.570792 6.244368 5.294665 3.824223 3.394763 + 37 C 7.163111 6.107714 4.787509 3.676635 4.248725 + 38 H 4.499774 4.739162 3.935508 4.810370 6.163608 + 39 H 4.330017 4.726364 4.091882 5.103100 6.441950 + 40 H 4.037277 4.784576 4.469173 5.699367 6.958496 + 41 H 7.303113 6.326076 4.996374 4.031723 4.726276 + 42 H 7.164575 6.235551 4.871426 3.970494 4.738243 + 43 H 8.112922 6.985731 5.719473 4.481752 4.787966 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391060 0.000000 + 28 C 2.411092 1.397227 0.000000 + 29 N 2.769572 2.380820 1.344786 0.000000 + 30 C 7.164605 7.113402 5.994423 4.744407 0.000000 + 31 H 7.568186 8.008205 7.252762 5.909744 2.740648 + 32 H 6.483822 7.316726 6.987405 5.766778 4.685735 + 33 H 4.090732 5.093183 5.079955 4.102899 5.343081 + 34 H 2.157862 3.391452 3.848522 3.378249 6.462854 + 35 H 1.091957 2.161116 3.405811 3.861420 8.180538 + 36 H 2.164661 1.091081 2.153569 3.359706 8.096222 + 37 C 3.793595 2.527292 1.490474 2.423688 6.385309 + 38 H 7.078323 6.863876 5.663269 4.521861 1.096421 + 39 H 7.437229 7.300449 6.129013 4.935876 1.097525 + 40 H 8.078791 8.108672 7.028674 5.761299 1.095818 + 41 H 4.390763 3.206371 2.136838 2.774027 6.275977 + 42 H 4.464210 3.304377 2.144796 2.671425 5.956573 + 43 H 4.028835 2.643815 2.153166 3.349073 7.474849 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506129 0.000000 + 33 H 4.309152 2.496703 0.000000 + 34 H 6.118549 4.573391 2.086840 0.000000 + 35 H 8.386836 7.054366 4.576621 2.495242 0.000000 + 36 H 9.090104 8.392331 6.124545 4.307670 2.506500 + 37 C 8.094967 8.182231 6.463368 5.337690 4.684747 + 38 H 3.665147 5.452594 5.804170 6.647801 8.123449 + 39 H 3.309116 5.211084 5.794890 6.849575 8.471907 + 40 H 2.430267 4.748356 5.862965 7.199648 9.062707 + 41 H 8.104198 8.335785 6.748639 5.790822 5.298719 + 42 H 7.874426 8.216430 6.718151 5.799827 5.398366 + 43 H 9.143570 9.102196 7.229445 5.864162 4.732337 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.742156 0.000000 + 38 H 7.781984 5.876596 0.000000 + 39 H 8.250573 6.403397 1.753871 0.000000 + 40 H 9.107405 7.444819 1.795746 1.779911 0.000000 + 41 H 3.441262 1.106050 5.840606 6.104936 7.362376 + 42 H 3.592451 1.104137 5.293386 6.057176 6.972228 + 43 H 2.397596 1.102286 6.936984 7.503106 8.526906 + 41 42 43 + 41 H 0.000000 + 42 H 1.760245 0.000000 + 43 H 1.798599 1.808486 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1673680 0.1335771 0.1262882 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3585.3209757285 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3585.2506542249 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24427 LenP2D= 63380. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.28D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.001861 0.006044 0.000597 + Rot= 0.999997 -0.002107 0.000820 0.000031 Ang= -0.26 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7853 S= 0.5175 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25485654 A.U. after 21 cycles + NFock= 21 Conv=0.77D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7855 S= 0.5176 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7855, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.96488679D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24427 LenP2D= 63380. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003305996 -0.001100359 -0.000638271 + 2 6 0.004636495 0.002029357 0.000347599 + 3 6 -0.006547098 -0.004750964 0.000795535 + 4 6 0.000844778 0.001092435 0.000033544 + 5 6 -0.005008550 -0.001292910 -0.000585702 + 6 6 0.004391842 -0.000063459 0.002182444 + 7 1 -0.000279767 -0.000042265 -0.000278873 + 8 1 0.003740104 0.004055435 -0.002242673 + 9 6 0.002707948 0.000644377 0.001398762 + 10 1 -0.000803063 0.001833810 -0.001077394 + 11 1 -0.000386585 -0.000073047 0.001111067 + 12 1 -0.000114855 -0.001898142 -0.001292223 + 13 1 0.000289919 -0.000083369 0.000152483 + 14 1 -0.000085896 0.000047053 -0.000192719 + 15 53 -0.000001681 0.000130386 0.000095683 + 16 35 0.000484181 0.000207954 -0.000472690 + 17 28 0.000002571 -0.000361650 0.000109580 + 18 7 0.000309509 0.000862335 -0.000582229 + 19 6 0.000305455 0.000738610 -0.000547489 + 20 6 -0.000144275 -0.000376990 0.000385278 + 21 6 0.000093702 0.000329331 -0.000699169 + 22 6 0.001050819 -0.000575923 0.000445996 + 23 6 0.000231307 0.000716403 -0.000757863 + 24 6 -0.000149192 0.000057309 0.000155667 + 25 6 -0.000246297 0.000055357 0.000151441 + 26 6 -0.000163477 -0.000059537 0.000042522 + 27 6 -0.000214017 0.000064417 0.000061078 + 28 6 -0.000075876 0.000079986 -0.000132539 + 29 7 0.000269381 -0.000160943 0.000215010 + 30 6 0.001031977 0.001676310 -0.000846971 + 31 1 0.000167393 -0.000313706 0.000247806 + 32 1 -0.000241100 -0.000837647 0.000529093 + 33 1 -0.001726079 -0.000617011 0.000614394 + 34 1 -0.000076225 -0.000056003 0.000005831 + 35 1 0.000234592 -0.000015836 -0.000034545 + 36 1 0.000045271 -0.000070621 -0.000014918 + 37 6 -0.000691047 -0.002488334 0.000848265 + 38 1 -0.000071095 -0.000246492 0.002593997 + 39 1 -0.000508106 -0.002606448 -0.001052488 + 40 1 -0.000700584 0.001072156 -0.000372999 + 41 1 0.001168513 0.002283769 0.001953264 + 42 1 0.001833520 -0.001046836 -0.000839952 + 43 1 -0.002298416 0.001161704 -0.001814630 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006547098 RMS 0.001475545 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 24 Step number 1 out of a maximum of 40 + Point Number: 24 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27365 + NET REACTION COORDINATE UP TO THIS POINT = 6.84474 + # OF POINTS ALONG THE PATH = 24 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.080774 -1.874604 -1.372014 + 2 6 0 -0.326187 -0.941776 -2.087637 + 3 6 0 1.060490 -0.968019 -1.995319 + 4 6 0 1.726441 -1.907817 -1.196343 + 5 6 0 0.945797 -2.816870 -0.473334 + 6 6 0 -0.444907 -2.806203 -0.548051 + 7 1 0 -0.823861 -0.207922 -2.724401 + 8 1 0 1.645606 -0.239640 -2.569692 + 9 6 0 3.224622 -1.942494 -1.140288 + 10 1 0 3.584981 -2.822277 -0.592094 + 11 1 0 3.658243 -1.972178 -2.151866 + 12 1 0 3.624242 -1.048501 -0.640621 + 13 1 0 1.438955 -3.559957 0.159632 + 14 1 0 -1.036108 -3.529850 0.017559 + 15 53 0 -3.151455 -1.908377 -1.572904 + 16 35 0 -3.371683 -1.066283 2.682964 + 17 28 0 -1.804342 0.048517 1.447771 + 18 7 0 -1.624092 1.519476 0.142678 + 19 6 0 -2.644628 2.159518 -0.455448 + 20 6 0 -2.397234 3.168717 -1.391026 + 21 6 0 -1.086574 3.511847 -1.708145 + 22 6 0 -0.043647 2.850013 -1.069899 + 23 6 0 -0.350495 1.857654 -0.138374 + 24 6 0 0.666804 1.109167 0.624321 + 25 6 0 2.034335 1.378658 0.558034 + 26 6 0 2.899391 0.629002 1.345475 + 27 6 0 2.377942 -0.373418 2.156658 + 28 6 0 0.998757 -0.598915 2.178642 + 29 7 0 0.172340 0.149002 1.426825 + 30 6 0 -4.029265 1.744508 -0.088508 + 31 1 0 -3.239101 3.677302 -1.863966 + 32 1 0 -0.878682 4.296348 -2.441398 + 33 1 0 0.991839 3.105549 -1.293138 + 34 1 0 2.417124 2.168898 -0.087349 + 35 1 0 3.974092 0.825831 1.327730 + 36 1 0 3.031408 -0.984669 2.782272 + 37 6 0 0.384427 -1.660879 3.025463 + 38 1 0 -4.109625 1.575362 1.004280 + 39 1 0 -4.268503 0.770744 -0.567602 + 40 1 0 -4.769320 2.494796 -0.411529 + 41 1 0 -0.036731 -2.441644 2.398689 + 42 1 0 -0.451012 -1.263287 3.602723 + 43 1 0 1.110390 -2.105331 3.699229 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.397027 0.000000 + 3 C 2.407366 1.389994 0.000000 + 4 C 2.812902 2.437400 1.401810 0.000000 + 5 C 2.408834 2.782067 2.397465 1.399473 0.000000 + 6 C 1.396824 2.420848 2.782035 2.437649 1.392751 + 7 H 2.161662 1.091645 2.158723 3.424710 3.873706 + 8 H 3.397158 2.147868 1.096723 2.162275 3.395079 + 9 C 4.312162 3.808826 2.522726 1.499631 2.530297 + 10 H 4.824482 4.590226 3.432255 2.157667 2.641860 + 11 H 4.803745 4.116010 2.789474 2.156160 3.299748 + 12 H 4.832654 4.208460 2.900777 2.156130 3.213904 + 13 H 3.396378 3.875669 3.391930 2.156591 1.093631 + 14 H 2.161654 3.410860 3.874322 3.425817 2.162698 + 15 I 2.080678 3.030084 4.336264 4.892409 4.338420 + 16 Br 4.726997 5.661199 6.445164 6.461275 5.627380 + 17 Ni 3.489002 3.957870 4.592981 4.825454 4.411842 + 18 N 3.756230 3.566037 4.238589 4.976483 5.078158 + 19 C 4.422655 4.202051 5.087297 6.016510 6.136441 + 20 C 5.212343 4.655175 5.425275 6.543225 6.917027 + 21 C 5.396932 4.533978 4.976098 6.127622 6.760765 + 22 C 4.846536 3.936151 4.080795 5.078006 5.783463 + 23 C 3.998115 3.411308 3.663816 4.428513 4.862483 + 24 C 3.992777 3.542190 3.366334 3.679652 4.086128 + 25 C 4.900276 4.237459 3.602066 3.738122 4.455456 + 26 C 5.430884 4.965677 4.134361 3.777844 4.358741 + 27 C 5.164088 5.064522 4.396379 3.744523 3.865017 + 28 C 4.308014 4.480420 4.190703 3.692326 3.457615 + 29 N 3.674068 3.713458 3.707778 3.677873 3.606277 + 30 C 4.841380 4.992537 6.074482 6.906151 6.760584 + 31 H 5.976959 5.465434 6.331093 7.503057 7.849935 + 32 H 6.266185 5.279048 5.627872 6.843135 7.602623 + 33 H 5.394799 4.330041 4.134214 5.067824 5.979067 + 34 H 5.498687 4.604693 3.914213 4.280948 5.212645 + 35 H 6.335033 5.769018 4.769658 4.346920 5.067906 + 36 H 5.912708 5.915344 5.168188 4.287718 4.278516 + 37 C 4.640075 5.212089 5.113254 4.436849 3.727336 + 38 H 5.169428 5.496394 6.495881 7.143875 6.858013 + 39 H 4.219783 4.559067 5.784448 6.596163 6.329991 + 40 H 5.798238 5.861809 6.963201 7.886308 7.802575 + 41 H 3.953450 4.739252 4.762643 4.039555 3.058541 + 42 H 5.051566 5.700803 5.806022 5.309215 4.580277 + 43 H 5.529190 6.074984 5.807223 4.938133 4.235995 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.410450 0.000000 + 8 H 3.878727 2.474511 0.000000 + 9 C 3.816043 4.680637 2.726940 0.000000 + 10 H 4.030161 5.551529 3.787095 1.097449 0.000000 + 11 H 4.483711 4.850737 2.688303 1.100999 1.777900 + 12 H 4.433515 4.983405 2.879335 1.099357 1.774874 + 13 H 2.148929 4.967305 4.303071 2.737624 2.390542 + 14 H 1.092290 4.312609 4.971010 4.691921 4.714531 + 15 I 3.030152 3.104060 5.175912 6.390828 6.868536 + 16 Br 4.693911 6.038856 7.310740 7.674389 7.886995 + 17 Ni 3.739090 4.293498 5.303318 5.996053 6.437958 + 18 N 4.536417 3.441572 4.598083 6.094363 6.820935 + 19 C 5.431918 3.750749 5.350897 7.193304 7.977782 + 20 C 6.342070 3.956651 5.417630 7.602146 8.503953 + 21 C 6.455642 3.865033 4.720246 6.975580 7.949222 + 22 C 5.694393 3.563296 3.827390 5.801264 6.750564 + 23 C 4.682767 3.343384 3.780790 5.312854 6.131524 + 24 C 4.235620 3.894964 3.602645 4.355332 5.044965 + 25 C 4.988299 4.632591 3.542975 3.915500 4.623327 + 26 C 5.154648 5.579152 4.201792 3.591294 4.016906 + 27 C 4.604604 5.839835 4.784622 3.748163 3.874209 + 28 C 3.793565 5.245440 4.805639 4.216038 4.394186 + 29 N 3.607543 4.283981 4.277114 4.503427 4.954862 + 30 C 5.811004 4.586342 6.503636 8.204822 8.893024 + 31 H 7.181572 4.654965 6.300860 8.595669 9.509484 + 32 H 7.363366 4.513485 5.192657 7.579786 8.603433 + 33 H 6.129290 4.040342 3.639683 5.521904 6.508070 + 34 H 5.758047 4.807006 3.543773 4.320218 5.150776 + 35 H 6.019783 6.364650 4.663366 3.783708 4.140752 + 36 H 5.147213 6.766822 5.578444 4.042430 3.881957 + 37 C 3.843119 6.052436 5.908998 5.049703 4.967807 + 38 H 5.919291 5.280097 7.013573 8.412234 9.005255 + 39 H 5.235917 4.180327 6.325024 7.989779 8.636413 + 40 H 6.842498 5.312318 7.299732 9.171900 9.904455 + 41 H 2.997130 5.644036 5.688927 4.838382 4.712374 + 42 H 4.428268 6.425365 6.598665 6.038855 6.026291 + 43 H 4.577069 6.971693 6.562517 5.283693 5.005303 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.771495 0.000000 + 13 H 3.576214 3.423929 0.000000 + 14 H 5.400896 5.320634 2.479319 0.000000 + 15 I 6.834564 6.893374 5.176993 3.103779 0.000000 + 16 Br 8.579982 7.745288 5.977277 4.316070 4.343965 + 17 Ni 6.846928 5.918982 5.019895 3.929427 3.842998 + 18 N 6.734956 5.895173 5.931540 5.084985 4.126287 + 19 C 7.724956 7.044460 7.054528 5.931272 4.248924 + 20 C 7.979755 7.389602 7.899110 6.979081 5.136031 + 21 C 7.265308 6.642904 7.738042 7.250248 5.801798 + 22 C 6.174801 5.369926 6.693098 6.547533 5.705591 + 23 C 5.898452 4.949396 5.713268 5.433192 4.907774 + 24 C 5.113766 3.873247 4.755298 4.978809 5.339708 + 25 C 4.605295 3.139376 4.990302 5.814910 6.499071 + 26 C 4.424182 2.698890 4.592000 5.877717 7.181084 + 27 C 4.770596 3.135885 3.876060 5.118061 6.843974 + 28 C 5.264221 3.878601 3.610809 4.171490 5.745698 + 29 N 5.427518 4.198091 4.119037 4.120720 4.927353 + 30 C 8.784588 8.165898 7.622358 6.065401 4.039499 + 31 H 8.920362 8.422307 8.851952 7.767647 5.593944 + 32 H 7.743509 7.217101 8.594087 8.204915 6.664713 + 33 H 5.799175 4.960993 6.836623 7.061091 6.510346 + 34 H 4.790733 3.480647 5.817009 6.664199 7.059754 + 35 H 4.476182 2.740424 5.198703 6.766876 8.164742 + 36 H 5.070880 3.474439 4.005778 5.537713 7.618963 + 37 C 6.133475 4.930677 3.596041 3.815554 5.805919 + 38 H 9.104179 8.330850 7.607343 6.040142 4.438064 + 39 H 8.536207 8.100025 7.201314 5.411645 3.071827 + 40 H 9.695693 9.113689 8.690738 7.100518 4.832620 + 41 H 5.880544 4.957921 2.905452 2.802272 5.075375 + 42 H 7.106603 5.887257 4.549895 4.281711 5.873300 + 43 H 6.383149 5.125488 3.840916 4.493484 6.782146 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.285834 0.000000 + 18 N 4.024087 1.974710 0.000000 + 19 C 4.558950 2.963892 1.344955 0.000000 + 20 C 5.956691 4.259806 2.381175 1.398210 0.000000 + 21 C 6.742613 4.740217 2.772006 2.413623 1.391450 + 22 C 6.363739 4.157775 2.395512 2.760333 2.396679 + 23 C 5.063292 2.811139 1.347369 2.335532 2.734441 + 24 C 5.027919 2.812403 2.376665 3.637956 4.206151 + 25 C 6.302229 4.158888 3.684622 4.850731 5.161585 + 26 C 6.632438 4.740519 4.764615 6.026770 6.480188 + 27 C 5.815088 4.262869 4.863686 6.202022 6.923518 + 28 C 4.424197 2.968282 3.938535 5.274622 6.202446 + 29 N 3.951570 1.979345 2.598922 3.939599 4.864327 + 30 C 4.001751 3.191680 2.426715 1.491341 2.527538 + 31 H 6.572194 5.118029 3.360221 2.154295 1.091361 + 32 H 7.825085 5.833229 3.865761 3.410074 2.163524 + 33 H 7.228685 4.967560 3.379392 3.849752 3.391075 + 34 H 7.186885 4.967231 4.099523 5.075128 5.086970 + 35 H 7.705658 5.831717 5.764126 6.983259 7.312629 + 36 H 6.404381 5.121800 5.908627 7.251630 8.008570 + 37 C 3.818273 3.194033 4.739119 5.990605 7.111119 + 38 H 3.215715 2.800406 2.631228 2.149014 3.347918 + 39 H 3.839939 3.264267 2.838664 2.139683 3.151182 + 40 H 4.920422 4.269939 3.339290 2.151431 2.653371 + 41 H 3.618609 3.198373 4.826983 6.009819 7.170081 + 42 H 3.068401 2.862891 4.592581 5.744241 6.954709 + 43 H 4.711836 4.266589 5.767639 7.039207 8.125866 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390352 0.000000 + 23 C 2.396320 1.395232 0.000000 + 24 C 3.779895 2.530942 1.475410 0.000000 + 25 C 4.407509 3.022095 2.530185 1.395407 0.000000 + 26 C 5.789932 4.407765 3.777982 2.394799 1.389377 + 27 C 6.483430 5.163843 4.205855 2.733881 2.396546 + 28 C 6.029434 4.851260 3.636450 2.333163 2.758548 + 29 N 4.766721 3.684527 2.375435 1.345519 2.394551 + 30 C 3.795543 4.250932 3.680848 4.792165 6.108937 + 31 H 2.164492 3.394978 3.825288 5.295563 6.241712 + 32 H 1.093765 2.161060 3.395605 4.684580 5.098547 + 33 H 2.158033 1.089663 2.166237 2.787084 2.737844 + 34 H 4.087345 2.735821 2.785533 2.166362 1.089737 + 35 H 6.483946 5.097859 4.681471 3.393113 2.158867 + 36 H 7.572336 6.244996 5.295870 3.825213 3.395100 + 37 C 7.164355 6.107649 4.788532 3.676734 4.248433 + 38 H 4.499563 4.739107 3.939087 4.814144 6.163285 + 39 H 4.351915 4.735512 4.088570 5.088465 6.431360 + 40 H 4.034629 4.784519 4.472872 5.704770 6.962438 + 41 H 7.308373 6.327147 5.001909 4.031327 4.719326 + 42 H 7.170158 6.238476 4.873005 3.968492 4.735711 + 43 H 8.100557 6.973651 5.706717 4.470438 4.781104 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.390960 0.000000 + 28 C 2.411297 1.397671 0.000000 + 29 N 2.770166 2.381231 1.344460 0.000000 + 30 C 7.162886 7.111869 5.992712 4.742927 0.000000 + 31 H 7.567941 8.007804 7.251768 5.908987 2.740858 + 32 H 6.485652 7.318090 6.988072 5.767866 4.687660 + 33 H 4.090760 5.091717 5.077042 4.100115 5.339949 + 34 H 2.157973 3.391235 3.848021 3.378129 6.460344 + 35 H 1.092722 2.161716 3.406842 3.862802 8.179451 + 36 H 2.164659 1.091805 2.155191 3.361059 8.095856 + 37 C 3.793541 2.527149 1.490729 2.424107 6.385464 + 38 H 7.080842 6.871263 5.674696 4.533021 1.108717 + 39 H 7.420153 7.273647 6.096052 4.907687 1.111298 + 40 H 8.085628 8.118226 7.039229 5.770815 1.102251 + 41 H 4.377092 3.188540 2.125160 2.774830 6.296851 + 42 H 4.461068 3.299387 2.138043 2.667895 5.956165 + 43 H 4.027064 2.643054 2.143347 3.335532 7.455485 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.507633 0.000000 + 33 H 4.307388 2.497069 0.000000 + 34 H 6.117559 4.574924 2.088703 0.000000 + 35 H 8.387369 7.056928 4.578198 2.496082 0.000000 + 36 H 9.090697 8.394324 6.123618 4.307790 2.506444 + 37 C 8.095223 8.183555 6.460503 5.337476 4.685266 + 38 H 3.660983 5.451189 5.800391 6.643975 8.124833 + 39 H 3.344892 5.237546 5.800769 6.847123 8.457878 + 40 H 2.418567 4.743736 5.860137 7.201131 9.069605 + 41 H 8.115842 8.338817 6.742321 5.784366 5.282997 + 42 H 7.878296 8.223372 6.718482 5.798511 5.396440 + 43 H 9.127214 9.090940 7.217412 5.857880 4.734607 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.742792 0.000000 + 38 H 7.791622 5.895332 0.000000 + 39 H 8.221426 6.361813 1.772983 0.000000 + 40 H 9.119123 7.459467 1.812476 1.802091 0.000000 + 41 H 3.418097 1.086192 5.888054 6.084917 7.393454 + 42 H 3.588596 1.090536 5.309923 6.008505 6.991794 + 43 H 2.405618 1.085597 6.932446 7.443800 8.522352 + 41 42 43 + 41 H 0.000000 + 42 H 1.734892 0.000000 + 43 H 1.766465 1.776606 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1677500 0.1338698 0.1264386 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3588.0277832382 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3587.9573452113 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24431 LenP2D= 63414. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.28D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.001213 0.004481 -0.005105 + Rot= 0.999999 -0.001576 0.000484 0.000321 Ang= -0.19 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7855 S= 0.5176 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 4 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25473613 A.U. after 22 cycles + NFock= 22 Conv=0.28D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7858 S= 0.5177 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7858, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.96548693D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24431 LenP2D= 63414. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001545085 -0.000080785 0.000953775 + 2 6 -0.002000746 -0.001096150 -0.000051243 + 3 6 0.002915473 0.001604384 -0.000079540 + 4 6 -0.001355515 -0.000342895 -0.000549285 + 5 6 0.001493931 0.000825536 0.000025754 + 6 6 -0.002636143 0.000498128 -0.001553403 + 7 1 0.000347220 0.000083269 0.000011262 + 8 1 -0.001041014 -0.001214133 0.000889115 + 9 6 -0.000746114 -0.000491847 -0.001220135 + 10 1 0.000394585 -0.000599829 0.000662321 + 11 1 0.000070306 -0.000084185 0.000027132 + 12 1 0.000349915 0.001024277 0.000508852 + 13 1 -0.000165168 -0.000074192 0.000093117 + 14 1 0.000441358 0.000513304 -0.000023234 + 15 53 0.000448301 -0.000114777 0.000101176 + 16 35 -0.000072216 -0.000244940 -0.000169057 + 17 28 -0.000431242 -0.000011259 0.000389165 + 18 7 -0.000088434 0.000111241 -0.000179898 + 19 6 -0.000078489 0.000015627 -0.000060814 + 20 6 0.000245347 -0.000059721 -0.000410302 + 21 6 -0.000195644 0.000095060 -0.000070105 + 22 6 -0.000360103 -0.000244556 0.000184246 + 23 6 0.000516713 0.000650561 -0.000654730 + 24 6 0.000585464 0.000214344 -0.000373298 + 25 6 -0.000043138 -0.000124396 0.000158978 + 26 6 0.000026306 0.000165872 -0.000132203 + 27 6 -0.000226272 -0.000215831 0.000180881 + 28 6 0.000349125 -0.000110464 0.000265694 + 29 7 0.000518409 -0.000150734 0.000019253 + 30 6 -0.002793310 -0.003513846 0.001860971 + 31 1 0.000020404 -0.000089476 0.000047079 + 32 1 -0.000230448 -0.000899600 0.000725715 + 33 1 0.000100576 -0.000144960 0.000112503 + 34 1 -0.000135088 0.000034495 0.000106947 + 35 1 -0.000306574 -0.000049999 -0.000017095 + 36 1 -0.000372663 0.000227804 -0.000151830 + 37 6 0.003333007 0.007061050 -0.001707711 + 38 1 0.000106734 0.001008837 -0.005256098 + 39 1 0.001086848 0.005409683 0.002752869 + 40 1 0.001621144 -0.002499795 0.000903315 + 41 1 -0.004114580 -0.006860385 -0.006235945 + 42 1 -0.005275939 0.002992432 0.003227254 + 43 1 0.006152592 -0.003217148 0.004688550 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007061050 RMS 0.001831147 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 25 Step number 1 out of a maximum of 40 + Point Number: 25 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27480 + NET REACTION COORDINATE UP TO THIS POINT = 7.11954 + # OF POINTS ALONG THE PATH = 25 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.079482 -1.861847 -1.380941 + 2 6 0 -0.320339 -0.930974 -2.093466 + 3 6 0 1.067641 -0.957566 -1.994208 + 4 6 0 1.726764 -1.902344 -1.196533 + 5 6 0 0.941183 -2.809748 -0.477220 + 6 6 0 -0.449005 -2.794302 -0.555561 + 7 1 0 -0.813632 -0.194906 -2.731224 + 8 1 0 1.660317 -0.223779 -2.558156 + 9 6 0 3.225659 -1.941390 -1.137372 + 10 1 0 3.581641 -2.815576 -0.578153 + 11 1 0 3.659774 -1.985020 -2.147540 + 12 1 0 3.631834 -1.043648 -0.649812 + 13 1 0 1.429610 -3.554170 0.158592 + 14 1 0 -1.040153 -3.512232 0.013841 + 15 53 0 -3.149599 -1.892498 -1.583341 + 16 35 0 -3.366396 -1.081060 2.675186 + 17 28 0 -1.804515 0.043681 1.446591 + 18 7 0 -1.624330 1.515815 0.142010 + 19 6 0 -2.645896 2.155147 -0.454014 + 20 6 0 -2.399222 3.154593 -1.400157 + 21 6 0 -1.089146 3.491338 -1.721685 + 22 6 0 -0.046007 2.834431 -1.078697 + 23 6 0 -0.350840 1.849325 -0.143149 + 24 6 0 0.666418 1.104617 0.624091 + 25 6 0 2.032617 1.379224 0.561823 + 26 6 0 2.898088 0.631868 1.350300 + 27 6 0 2.377914 -0.371357 2.161408 + 28 6 0 1.000204 -0.600159 2.182290 + 29 7 0 0.173546 0.144107 1.427077 + 30 6 0 -4.030227 1.748605 -0.073852 + 31 1 0 -3.241239 3.662551 -1.872681 + 32 1 0 -0.881881 4.268888 -2.458253 + 33 1 0 0.987625 3.087611 -1.299085 + 34 1 0 2.413200 2.171052 -0.082646 + 35 1 0 3.972456 0.829419 1.332546 + 36 1 0 3.030893 -0.981832 2.787201 + 37 6 0 0.388067 -1.661606 3.030006 + 38 1 0 -4.109359 1.592711 1.011018 + 39 1 0 -4.271385 0.782121 -0.539843 + 40 1 0 -4.768746 2.490660 -0.402635 + 41 1 0 -0.098261 -2.428541 2.377630 + 42 1 0 -0.431220 -1.240156 3.651989 + 43 1 0 1.145427 -2.153054 3.676624 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396608 0.000000 + 3 C 2.409141 1.391779 0.000000 + 4 C 2.812590 2.436940 1.401190 0.000000 + 5 C 2.407969 2.780913 2.397462 1.399261 0.000000 + 6 C 1.395789 2.419442 2.782718 2.437294 1.392478 + 7 H 2.161627 1.091728 2.159637 3.424067 3.872636 + 8 H 3.402294 2.153848 1.098975 2.162409 3.396276 + 9 C 4.312760 3.809089 2.521730 1.500571 2.531537 + 10 H 4.824949 4.590571 3.431852 2.157998 2.642393 + 11 H 4.802437 4.117674 2.792549 2.155871 3.295586 + 12 H 4.837406 4.209097 2.896531 2.159990 3.223120 + 13 H 3.395536 3.874951 3.392333 2.157126 1.094067 + 14 H 2.161189 3.409071 3.873161 3.422363 2.158776 + 15 I 2.080214 3.031414 4.339127 4.891690 4.335821 + 16 Br 4.721416 5.660480 6.440433 6.450194 5.610816 + 17 Ni 3.485922 3.960396 4.592481 4.821105 4.402495 + 18 N 3.744975 3.561533 4.234117 4.970447 5.067129 + 19 C 4.410111 4.197637 5.084441 6.011217 6.125182 + 20 C 5.187172 4.636194 5.411274 6.529766 6.898078 + 21 C 5.364027 4.504013 4.951641 6.107122 6.736068 + 22 C 4.818137 3.909385 4.056798 5.059016 5.761344 + 23 C 3.979428 3.396282 3.649267 4.416003 4.846431 + 24 C 3.983494 3.535877 3.356942 3.671624 4.075614 + 25 C 4.895307 4.233671 3.595143 3.735512 4.451777 + 26 C 5.431331 4.965911 4.130687 3.778968 4.360508 + 27 C 5.169467 5.069289 4.396544 3.747491 3.869407 + 28 C 4.314344 4.487244 4.192305 3.693240 3.458144 + 29 N 3.671361 3.714019 3.703819 3.672027 3.597342 + 30 C 4.842596 5.002225 6.082712 6.908892 6.756937 + 31 H 5.952644 5.448016 6.318758 7.490413 7.831387 + 32 H 6.227805 5.242801 5.597481 6.817703 7.573318 + 33 H 5.364398 4.300097 4.105247 5.045443 5.954533 + 34 H 5.490780 4.597629 3.905489 4.278376 5.208733 + 35 H 6.334667 5.767550 4.764301 4.347633 5.070248 + 36 H 5.919714 5.920663 5.168831 4.291647 4.285395 + 37 C 4.652983 5.223564 5.118615 4.440011 3.731595 + 38 H 5.180308 5.510306 6.506660 7.151854 6.863269 + 39 H 4.229214 4.578122 5.800594 6.604195 6.330585 + 40 H 5.788961 5.861298 6.963245 7.881651 7.791224 + 41 H 3.925659 4.720458 4.757737 4.047498 3.062014 + 42 H 5.112449 5.754836 5.848588 5.348230 4.625741 + 43 H 5.532991 6.077490 5.795997 4.914109 4.210389 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.409299 0.000000 + 8 H 3.881651 2.480164 0.000000 + 9 C 3.816951 4.680432 2.723805 0.000000 + 10 H 4.030765 5.551761 3.785408 1.097110 0.000000 + 11 H 4.480111 4.853510 2.695998 1.100363 1.777331 + 12 H 4.441499 4.981446 2.863711 1.099379 1.774087 + 13 H 2.148629 4.966671 4.304120 2.739776 2.391557 + 14 H 1.090458 4.311768 4.972085 4.689348 4.711343 + 15 I 3.027011 3.107442 5.183646 6.391025 6.868192 + 16 Br 4.678044 6.044100 7.306890 7.663613 7.865620 + 17 Ni 3.728293 4.300338 5.302320 5.993333 6.425388 + 18 N 4.521626 3.440824 4.594125 6.091920 6.810412 + 19 C 5.416058 3.750416 5.350717 7.191923 7.969047 + 20 C 6.317123 3.937636 5.406868 7.594564 8.490544 + 21 C 6.424866 3.831902 4.696948 6.962292 7.931020 + 22 C 5.667338 3.535106 3.801709 5.789276 6.732975 + 23 C 4.662938 3.330344 3.764940 5.305596 6.116775 + 24 C 4.223424 3.890686 3.588755 4.350934 5.031085 + 25 C 4.982500 4.628517 3.527391 3.916260 4.614690 + 26 C 5.154996 5.578464 4.188107 3.594089 4.008871 + 27 C 4.609128 5.844224 4.776087 3.750417 3.863723 + 28 C 3.796090 5.253270 4.800962 4.215651 4.380860 + 29 N 3.598982 4.287296 4.269415 4.499010 4.939208 + 30 C 5.804757 4.602753 6.514933 8.209447 8.889690 + 31 H 7.156978 4.637925 6.292749 8.588691 9.497032 + 32 H 7.327774 4.472653 5.163023 7.562022 8.581809 + 33 H 6.100298 4.008798 3.605978 5.506887 6.488164 + 34 H 5.750705 4.798454 3.525648 4.322583 5.145604 + 35 H 6.020434 6.361613 4.646803 3.786237 4.133945 + 36 H 5.154492 6.771458 5.570095 4.044869 3.871892 + 37 C 3.852269 6.065233 5.908766 5.049480 4.954732 + 38 H 5.924377 5.297335 7.023375 8.420685 9.006105 + 39 H 5.234657 4.208656 6.345905 7.998764 8.637992 + 40 H 6.827472 5.317661 7.303924 9.170247 9.895247 + 41 H 2.976644 5.621501 5.684678 4.862202 4.735834 + 42 H 4.485440 6.479521 6.631248 6.066505 6.039793 + 43 H 4.567800 6.980886 6.546732 5.248498 4.947443 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.769223 0.000000 + 13 H 3.571289 3.435990 0.000000 + 14 H 5.393816 5.325580 2.474357 0.000000 + 15 I 6.833334 6.897815 5.173456 3.102305 0.000000 + 16 Br 8.569883 7.748047 5.954091 4.290078 4.340563 + 17 Ni 6.847764 5.927148 5.006301 3.909161 3.839079 + 18 N 6.739410 5.899584 5.918748 5.063492 4.113378 + 19 C 7.731138 7.048441 7.041402 5.909017 4.232319 + 20 C 7.980329 7.386601 7.880175 6.949318 5.105855 + 21 C 7.261136 6.633450 7.714840 7.215570 5.766307 + 22 C 6.172711 5.361898 6.672522 6.516295 5.677218 + 23 C 5.899561 4.948504 5.697263 5.407966 4.889626 + 24 C 5.117418 3.877055 4.743779 4.959847 5.330801 + 25 C 4.615888 3.145769 4.986440 5.802459 6.493169 + 26 C 4.434316 2.710385 4.593420 5.871067 7.180055 + 27 C 4.776411 3.150754 3.878254 5.114717 6.847658 + 28 C 5.266743 3.891396 3.606373 4.164781 5.750738 + 29 N 5.428154 4.205233 4.106581 4.103549 4.924801 + 30 C 8.796377 8.175303 7.614675 6.051829 4.038774 + 31 H 8.921580 8.419195 8.833118 7.738298 5.563334 + 32 H 7.735279 7.201883 8.566861 8.165913 6.623496 + 33 H 5.795847 4.947797 6.814207 7.028057 6.480656 + 34 H 4.805276 3.484400 5.814105 6.650915 7.050479 + 35 H 4.486629 2.748481 5.201931 6.761299 8.163021 + 36 H 5.074795 3.489701 4.011311 5.537857 7.624266 + 37 C 6.133159 4.944184 3.593276 3.816003 5.818192 + 38 H 9.117899 8.344747 7.609020 6.039440 4.449552 + 39 H 8.552488 8.112114 7.196706 5.402675 3.082349 + 40 H 9.701359 9.117136 8.676092 7.078882 4.819520 + 41 H 5.898873 4.999694 2.919857 2.765691 5.028648 + 42 H 7.136217 5.920517 4.584886 4.332350 5.934966 + 43 H 6.345948 5.111854 3.797425 4.476617 6.795761 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.283409 0.000000 + 18 N 4.024368 1.975241 0.000000 + 19 C 4.558953 2.962855 1.344466 0.000000 + 20 C 5.956896 4.258571 2.379985 1.398187 0.000000 + 21 C 6.739819 4.736673 2.768117 2.411611 1.390351 + 22 C 6.359850 4.154241 2.391647 2.758818 2.396551 + 23 C 5.061990 2.810835 1.346967 2.336118 2.734897 + 24 C 5.024715 2.812046 2.376765 3.638317 4.206915 + 25 C 6.298304 4.158133 3.683498 4.849996 5.161637 + 26 C 6.628213 4.740223 4.763780 6.025919 6.480020 + 27 C 5.810744 4.263325 4.863882 6.201800 6.923735 + 28 C 4.420567 2.970225 3.940593 5.275970 6.203885 + 29 N 3.948418 1.980705 2.601026 3.941071 4.865739 + 30 C 4.000610 3.189405 2.426752 1.492036 2.529045 + 31 H 6.572717 5.116441 3.358846 2.153907 1.091005 + 32 H 7.819652 5.826786 3.859016 3.405382 2.159524 + 33 H 7.220121 4.959868 3.371884 3.845271 3.389017 + 34 H 7.182311 4.965218 4.096517 5.072733 5.085527 + 35 H 7.701387 5.831277 5.763032 6.982260 7.312482 + 36 H 6.399039 5.121531 5.908162 7.250659 8.008129 + 37 C 3.815616 3.197284 4.741969 5.992573 7.112742 + 38 H 3.235815 2.810964 2.633715 2.145781 3.343323 + 39 H 3.824507 3.252177 2.830217 2.129502 3.142254 + 40 H 4.919019 4.265443 3.336812 2.149814 2.655278 + 41 H 3.547528 3.144840 4.783809 5.959769 7.123025 + 42 H 3.097534 2.897923 4.619399 5.769934 6.979330 + 43 H 4.744322 4.301261 5.798763 7.070848 8.155327 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390359 0.000000 + 23 C 2.394385 1.392339 0.000000 + 24 C 3.779035 2.529683 1.475826 0.000000 + 25 C 4.406907 3.021525 2.529594 1.394914 0.000000 + 26 C 5.788929 4.406701 3.777317 2.393997 1.388985 + 27 C 6.482231 5.162437 4.205771 2.733324 2.396338 + 28 C 6.028827 4.850258 3.637713 2.333594 2.758577 + 29 N 4.765820 3.683062 2.376627 1.345469 2.393808 + 30 C 3.795054 4.250028 3.681417 4.791693 6.107257 + 31 H 2.164167 3.394952 3.825373 5.295912 6.241310 + 32 H 1.090906 2.158593 3.390575 4.680885 5.095617 + 33 H 2.157444 1.086769 2.158941 2.781015 2.733783 + 34 H 4.086077 2.734938 2.783358 2.165181 1.089576 + 35 H 6.483360 5.097276 4.680681 3.392275 2.158536 + 36 H 7.570602 6.243104 5.295141 3.824010 3.394621 + 37 C 7.163348 6.106079 4.789731 3.676669 4.247718 + 38 H 4.493789 4.734934 3.940103 4.816222 6.162079 + 39 H 4.343185 4.728230 4.082519 5.083369 6.427335 + 40 H 4.034936 4.783252 4.471749 5.702306 6.958736 + 41 H 7.268508 6.296650 4.971746 4.017815 4.726190 + 42 H 7.190012 6.255401 4.894326 3.983835 4.741389 + 43 H 8.123682 6.993397 5.731362 4.489970 4.792293 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391020 0.000000 + 28 C 2.410822 1.396736 0.000000 + 29 N 2.768923 2.379955 1.344486 0.000000 + 30 C 7.160786 7.110197 5.992671 4.743301 0.000000 + 31 H 7.567297 8.007570 7.252815 5.910043 2.742531 + 32 H 6.482373 7.314329 6.984591 5.763985 4.685006 + 33 H 4.086537 5.086489 5.071467 4.093763 5.336007 + 34 H 2.158134 3.391293 3.847870 3.376954 6.457266 + 35 H 1.092524 2.161351 3.405883 3.861387 8.177151 + 36 H 2.164798 1.091182 2.152972 3.358885 8.093227 + 37 C 3.792313 2.525608 1.489967 2.424046 6.386297 + 38 H 7.081147 6.875003 5.682270 4.540356 1.098866 + 39 H 7.415967 7.269143 6.091827 4.902371 1.099726 + 40 H 8.081351 8.114198 7.036746 5.768917 1.097340 + 41 H 4.404500 3.226485 2.141907 2.756075 6.238483 + 42 H 4.459432 3.296647 2.149090 2.689268 5.980588 + 43 H 4.029813 2.643738 2.160001 3.358864 7.488418 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505416 0.000000 + 33 H 4.306142 2.496826 0.000000 + 34 H 6.115674 4.571868 2.086160 0.000000 + 35 H 8.386747 7.054410 4.575383 2.496804 0.000000 + 36 H 9.089798 8.390152 6.118255 4.307929 2.506630 + 37 C 8.096595 8.179517 6.454111 5.336575 4.683420 + 38 H 3.654256 5.441909 5.792283 6.638851 8.124145 + 39 H 3.336845 5.227483 5.792143 6.842648 8.453934 + 40 H 2.422322 4.742930 5.856260 7.196172 9.065274 + 41 H 8.065039 8.297914 6.717538 5.789357 5.317635 + 42 H 7.902830 8.239401 6.727245 5.802979 5.390299 + 43 H 9.157450 9.109777 7.228219 5.868326 4.730956 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.739630 0.000000 + 38 H 7.795274 5.907091 0.000000 + 39 H 8.216082 6.358153 1.757406 0.000000 + 40 H 9.114144 7.457684 1.799866 1.784741 0.000000 + 41 H 3.471645 1.118168 5.841832 6.019548 7.330883 + 42 H 3.577822 1.111627 5.341215 6.033898 7.012354 + 43 H 2.391196 1.110509 6.982047 7.465634 8.554640 + 41 42 43 + 41 H 0.000000 + 42 H 1.774010 0.000000 + 43 H 1.819351 1.822033 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1681784 0.1341284 0.1266119 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3590.2077188652 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3590.1371646006 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24436 LenP2D= 63444. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.26D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.002008 0.002056 -0.003409 + Rot= 0.999999 -0.001174 0.000333 -0.000086 Ang= -0.14 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7858 S= 0.5177 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 3 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25487824 A.U. after 22 cycles + NFock= 22 Conv=0.41D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7853 S= 0.5175 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7853, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.96743398D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24436 LenP2D= 63444. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001241928 0.000085222 0.000559605 + 2 6 -0.000559238 -0.000272002 -0.000346732 + 3 6 0.001982791 0.002286844 -0.000699639 + 4 6 -0.000226056 -0.000003612 -0.000233822 + 5 6 0.001848187 0.000531259 0.000241578 + 6 6 -0.001275545 0.000702563 -0.001180800 + 7 1 0.000286588 0.000067823 0.000096597 + 8 1 -0.002217727 -0.002326190 0.001226804 + 9 6 -0.001155871 -0.000481725 -0.000905070 + 10 1 0.000477206 -0.000814700 0.000730796 + 11 1 0.000197706 -0.000283747 -0.000418141 + 12 1 -0.000040016 0.001119340 0.000626888 + 13 1 -0.000246324 0.000136482 -0.000138823 + 14 1 -0.000551022 -0.000384880 0.000268327 + 15 53 0.000271421 0.000067602 -0.000097630 + 16 35 -0.000324841 -0.000429879 0.000043964 + 17 28 0.000020586 0.000131091 0.000294888 + 18 7 -0.000683555 -0.000597439 0.000685226 + 19 6 -0.000223317 -0.000085611 0.000128969 + 20 6 -0.000291833 -0.000310291 0.000225433 + 21 6 0.000042434 -0.000455540 0.000745610 + 22 6 -0.001127096 0.000439292 -0.000554534 + 23 6 -0.000132225 -0.000554152 0.000913769 + 24 6 0.000243353 0.000055770 -0.000075602 + 25 6 0.000108072 -0.000016847 -0.000169499 + 26 6 0.000210067 -0.000055356 0.000056060 + 27 6 0.000367541 0.000004619 -0.000091233 + 28 6 0.000274912 -0.000089136 -0.000036757 + 29 7 -0.000200589 0.000261984 -0.000177916 + 30 6 0.000817577 0.001090682 -0.000990771 + 31 1 -0.000091904 0.000024588 -0.000182886 + 32 1 0.000235243 0.000473727 -0.000654528 + 33 1 0.001917338 0.000530353 -0.000763746 + 34 1 0.000046823 0.000055759 0.000020891 + 35 1 -0.000186808 0.000068653 0.000059256 + 36 1 0.000013478 0.000105550 0.000051379 + 37 6 -0.004324833 -0.007421008 0.001413565 + 38 1 0.000112846 0.000175364 0.000874564 + 39 1 -0.000378281 -0.001261127 -0.000172057 + 40 1 -0.000202895 0.000179710 0.000030493 + 41 1 0.004618761 0.006878691 0.006852843 + 42 1 0.005189387 -0.003054253 -0.003399874 + 43 1 -0.006084270 0.003424529 -0.004857446 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007421008 RMS 0.001685311 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 26 Step number 1 out of a maximum of 40 + Point Number: 26 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26946 + NET REACTION COORDINATE UP TO THIS POINT = 7.38901 + # OF POINTS ALONG THE PATH = 26 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.074300 -1.844076 -1.391606 + 2 6 0 -0.312065 -0.914388 -2.100120 + 3 6 0 1.075761 -0.943900 -1.995066 + 4 6 0 1.727906 -1.895336 -1.200663 + 5 6 0 0.938239 -2.799376 -0.483797 + 6 6 0 -0.453611 -2.781486 -0.570428 + 7 1 0 -0.797202 -0.172336 -2.736721 + 8 1 0 1.664581 -0.219047 -2.561522 + 9 6 0 3.226386 -1.939365 -1.134540 + 10 1 0 3.583514 -2.800002 -0.540362 + 11 1 0 3.666867 -2.015036 -2.144960 + 12 1 0 3.626140 -1.019874 -0.667925 + 13 1 0 1.419352 -3.547651 0.152427 + 14 1 0 -1.048846 -3.496742 -0.001386 + 15 53 0 -3.142911 -1.873055 -1.602962 + 16 35 0 -3.372999 -1.102846 2.670434 + 17 28 0 -1.807866 0.047532 1.463794 + 18 7 0 -1.626176 1.516104 0.155912 + 19 6 0 -2.647449 2.151973 -0.445170 + 20 6 0 -2.401008 3.139690 -1.405378 + 21 6 0 -1.090911 3.469770 -1.735606 + 22 6 0 -0.046155 2.816602 -1.092359 + 23 6 0 -0.351399 1.842541 -0.141860 + 24 6 0 0.667597 1.100106 0.624566 + 25 6 0 2.033318 1.375634 0.563549 + 26 6 0 2.897747 0.628894 1.353744 + 27 6 0 2.377557 -0.375801 2.163243 + 28 6 0 0.999963 -0.605900 2.182414 + 29 7 0 0.174430 0.140397 1.428439 + 30 6 0 -4.031544 1.755497 -0.054480 + 31 1 0 -3.243036 3.644050 -1.882538 + 32 1 0 -0.883982 4.238281 -2.483682 + 33 1 0 0.990821 3.061373 -1.327737 + 34 1 0 2.413257 2.170494 -0.077559 + 35 1 0 3.971002 0.829809 1.339538 + 36 1 0 3.029725 -0.982965 2.791944 + 37 6 0 0.384168 -1.666907 3.030106 + 38 1 0 -4.105192 1.607089 1.026505 + 39 1 0 -4.283440 0.792972 -0.510248 + 40 1 0 -4.767775 2.494790 -0.376910 + 41 1 0 -0.074274 -2.434242 2.401278 + 42 1 0 -0.431512 -1.257176 3.638185 + 43 1 0 1.125321 -2.136090 3.679509 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395462 0.000000 + 3 C 2.407747 1.392110 0.000000 + 4 C 2.809171 2.435726 1.400571 0.000000 + 5 C 2.405624 2.780097 2.397006 1.398127 0.000000 + 6 C 1.392238 2.417860 2.783037 2.437513 1.394658 + 7 H 2.163523 1.091448 2.157164 3.421165 3.871532 + 8 H 3.392771 2.145582 1.092242 2.160068 3.391550 + 9 C 4.309416 3.808354 2.521238 1.500585 2.529566 + 10 H 4.830491 4.600426 3.442397 2.167418 2.645880 + 11 H 4.803690 4.128600 2.807780 2.159999 3.289387 + 12 H 4.826713 4.191869 2.876022 2.157206 3.228830 + 13 H 3.391830 3.873738 3.392536 2.157823 1.093694 + 14 H 2.159784 3.408237 3.873721 3.422443 2.160450 + 15 I 2.079582 3.029835 4.337542 4.887453 4.332018 + 16 Br 4.725844 5.671245 6.448536 6.452338 5.604833 + 17 Ni 3.502800 3.982988 4.611069 4.834848 4.408978 + 18 N 3.740347 3.567053 4.240141 4.972735 5.060516 + 19 C 4.397607 4.194693 5.084181 6.007929 6.113469 + 20 C 5.157351 4.613231 5.395495 6.514701 6.875492 + 21 C 5.324995 4.467697 4.923644 6.084099 6.707210 + 22 C 4.782107 3.873832 4.026779 5.036009 5.733985 + 23 C 3.959242 3.381862 3.638050 4.406393 4.829853 + 24 C 3.970814 3.527300 3.347691 3.664477 4.062964 + 25 C 4.883283 4.223761 3.583806 3.728937 4.441491 + 26 C 5.424914 4.961229 4.124056 3.776939 4.355372 + 27 C 5.167988 5.069557 4.394194 3.747919 3.866804 + 28 C 4.313846 4.489620 4.191817 3.692934 3.453090 + 29 N 3.667440 3.714832 3.702497 3.670106 3.589194 + 30 C 4.846661 5.014724 6.094029 6.914737 6.754992 + 31 H 5.921482 5.423771 6.301901 7.473955 7.807513 + 32 H 6.182549 5.198481 5.561864 6.788914 7.539804 + 33 H 5.322803 4.254499 4.061373 5.012824 5.921433 + 34 H 5.477824 4.586353 3.894249 4.273412 5.200031 + 35 H 6.329604 5.763518 4.758996 4.348623 5.068845 + 36 H 5.923397 5.924910 5.170587 4.297449 4.290005 + 37 C 4.659405 5.231658 5.123806 4.444909 3.733228 + 38 H 5.190770 5.524621 6.517646 7.159070 6.865430 + 39 H 4.246103 4.605930 5.826015 6.621174 6.338106 + 40 H 5.787670 5.869012 6.970649 7.883252 7.784486 + 41 H 3.966651 4.757004 4.782420 4.063527 3.079312 + 42 H 5.104550 5.749776 5.839823 5.337114 4.609266 + 43 H 5.535324 6.079700 5.798670 4.923124 4.219960 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.408598 0.000000 + 8 H 3.875214 2.468452 0.000000 + 9 C 3.817037 4.677461 2.726721 0.000000 + 10 H 4.037279 5.560512 3.798515 1.105117 0.000000 + 11 H 4.477157 4.865556 2.721810 1.104852 1.788255 + 12 H 4.444901 4.956227 2.841609 1.105891 1.785201 + 13 H 2.148841 4.965183 4.301774 2.740117 2.392181 + 14 H 1.090736 4.312430 4.965910 4.689037 4.715368 + 15 I 3.020548 3.111303 5.173641 6.386843 6.872637 + 16 Br 4.673739 6.061180 7.316534 7.663516 7.847459 + 17 Ni 3.738370 4.325981 5.322793 6.003565 6.418105 + 18 N 4.513509 3.450414 4.606982 6.095318 6.801062 + 19 C 5.400706 3.751937 5.356705 7.191399 7.959649 + 20 C 6.288865 3.913335 5.398778 7.585363 8.476007 + 21 C 6.390774 3.788593 4.677846 6.946875 7.911314 + 22 C 5.637111 3.493100 3.781563 5.773260 6.710099 + 23 C 4.644970 3.315384 3.764184 5.299884 6.098815 + 24 C 4.213297 3.881108 3.589610 4.345140 5.007042 + 25 C 4.975175 4.615175 3.527753 3.911028 4.588863 + 26 C 5.154098 5.570146 4.191540 3.591033 3.976838 + 27 C 4.612568 5.842101 4.780827 3.747081 3.826299 + 28 C 3.797919 5.255062 4.805861 4.211565 4.347681 + 29 N 3.595456 4.288406 4.274288 4.495410 4.913652 + 30 C 5.801036 4.622978 6.529160 8.215600 8.886943 + 31 H 7.126712 4.612649 6.282455 8.578312 9.483091 + 32 H 7.288544 4.418722 5.135076 7.541791 8.559932 + 33 H 6.066209 3.954635 3.568940 5.481100 6.457377 + 34 H 5.743166 4.781950 3.527109 4.320802 5.127330 + 35 H 6.022177 6.352634 4.651661 3.787326 4.106056 + 36 H 5.164673 6.772638 5.577346 4.046067 3.835696 + 37 C 3.861088 6.073357 5.916253 5.049427 4.926251 + 38 H 5.928222 5.317050 7.035551 8.426119 8.999650 + 39 H 5.239080 4.247688 6.372665 8.015790 8.648660 + 40 H 6.818252 5.333641 7.315234 9.172914 9.889670 + 41 H 3.015876 5.660201 5.706144 4.862229 4.708124 + 42 H 4.476207 6.476885 6.626287 6.051819 5.996749 + 43 H 4.579467 6.980002 6.551055 5.256258 4.928570 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.781471 0.000000 + 13 H 3.560649 3.454351 0.000000 + 14 H 5.387793 5.332414 2.473510 0.000000 + 15 I 6.832789 6.886382 5.167195 3.096209 0.000000 + 16 Br 8.577868 7.754964 5.940038 4.274465 4.348341 + 17 Ni 6.873864 5.933970 5.005992 3.909571 3.856941 + 18 N 6.766039 5.890392 5.909050 5.048434 4.108592 + 19 C 7.753956 7.033360 7.027211 5.887313 4.217442 + 20 C 7.996080 7.360185 7.857636 6.916775 5.071201 + 21 C 7.272353 6.599047 7.688321 7.179247 5.724866 + 22 C 6.183788 5.327705 6.648377 6.484899 5.643004 + 23 C 5.919440 4.928588 5.681226 5.386475 4.871655 + 24 C 5.135174 3.862360 4.731775 4.946616 5.321799 + 25 C 4.636933 3.129229 4.978424 5.793007 6.483911 + 26 C 4.452285 2.708531 4.590462 5.867951 7.175752 + 27 C 4.786442 3.160586 3.875844 5.115283 6.848477 + 28 C 5.274866 3.897770 3.598699 4.162159 5.753100 + 29 N 5.441709 4.201818 4.096307 4.095068 4.924239 + 30 C 8.823410 8.168178 7.607789 6.040308 4.043990 + 31 H 8.935372 8.391248 8.809058 7.703513 5.525092 + 32 H 7.741378 7.161450 8.536694 8.125241 6.574713 + 33 H 5.796465 4.902737 6.786289 6.994878 6.442986 + 34 H 4.833668 3.463823 5.808435 6.641500 7.039045 + 35 H 4.508588 2.751394 5.204066 6.761360 8.159139 + 36 H 5.083714 3.511092 4.017208 5.545855 7.629475 + 37 C 6.138291 4.960289 3.590242 3.819917 5.826500 + 38 H 9.142367 8.339395 7.606309 6.037127 4.466708 + 39 H 8.588631 8.116201 7.197359 5.396590 3.098795 + 40 H 9.726651 9.104689 8.664401 7.061864 4.818866 + 41 H 5.902555 5.011337 2.920261 2.802051 5.075963 + 42 H 7.128523 5.921439 4.563166 4.317781 5.933010 + 43 H 6.355986 5.138114 3.810415 4.486353 6.796432 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.286699 0.000000 + 18 N 4.029033 1.974910 0.000000 + 19 C 4.563689 2.962720 1.344852 0.000000 + 20 C 5.962895 4.259742 2.382021 1.399399 0.000000 + 21 C 6.747587 4.739398 2.771491 2.413426 1.390812 + 22 C 6.370916 4.159963 2.397070 2.761759 2.397436 + 23 C 5.070934 2.814512 1.349181 2.336577 2.734954 + 24 C 5.036367 2.817824 2.377833 3.638721 4.206771 + 25 C 6.309524 4.162810 3.684806 4.850752 5.162540 + 26 C 6.637383 4.742667 4.763174 6.025368 6.480252 + 27 C 5.818482 4.264528 4.861950 6.200334 6.923035 + 28 C 4.428083 2.971076 3.937794 5.273867 6.202282 + 29 N 3.958846 1.984785 2.598861 3.939524 4.864068 + 30 C 4.003619 3.188580 2.426390 1.491828 2.529736 + 31 H 6.578713 5.117869 3.361200 2.155700 1.091362 + 32 H 7.828649 5.830823 3.863749 3.408522 2.161252 + 33 H 7.236644 4.970768 3.381974 3.852654 3.393622 + 34 H 7.193538 4.969972 4.098751 5.074074 5.087199 + 35 H 7.709785 5.832899 5.761977 6.981203 7.312499 + 36 H 6.404999 5.121347 5.905204 7.248244 8.006664 + 37 C 3.816259 3.193376 4.736458 5.987661 7.108734 + 38 H 3.253053 2.810897 2.629016 2.141901 3.341730 + 39 H 3.813104 3.252843 2.833327 2.127813 3.138773 + 40 H 4.916777 4.258911 3.333372 2.148946 2.659930 + 41 H 3.567443 3.169136 4.801594 5.979704 7.139541 + 42 H 3.100436 2.885236 4.609179 5.762504 6.974874 + 43 H 4.724480 4.275650 5.772780 7.045158 8.131723 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389932 0.000000 + 23 C 2.394739 1.394781 0.000000 + 24 C 3.778634 2.530540 1.475457 0.000000 + 25 C 4.408211 3.023678 2.530312 1.394572 0.000000 + 26 C 5.789996 4.408633 3.777131 2.393180 1.388981 + 27 C 6.482261 5.163793 4.204966 2.733091 2.396883 + 28 C 6.027746 4.850982 3.636385 2.334055 2.759533 + 29 N 4.764136 3.683090 2.374791 1.345536 2.393598 + 30 C 3.796346 4.252818 3.682212 4.792971 6.108094 + 31 H 2.164164 3.395453 3.825828 5.296251 6.242512 + 32 H 1.092266 2.158449 3.392247 4.681532 5.098137 + 33 H 2.160267 1.091163 2.166428 2.786132 2.739613 + 34 H 4.088574 2.737880 2.784782 2.164726 1.089576 + 35 H 6.484510 5.098924 4.680098 3.390683 2.157477 + 36 H 7.570020 6.243842 5.293647 3.823135 3.394343 + 37 C 7.160539 6.105878 4.787343 3.677406 4.249783 + 38 H 4.492742 4.735851 3.938461 4.816441 6.160292 + 39 H 4.342695 4.731650 4.086350 5.088704 6.433814 + 40 H 4.039304 4.786348 4.470466 5.700121 6.956425 + 41 H 7.280434 6.306952 4.983495 4.024760 4.725923 + 42 H 7.187242 6.254775 4.889111 3.980794 4.739247 + 43 H 8.103136 6.976549 5.710785 4.473829 4.781827 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391151 0.000000 + 28 C 2.411015 1.396809 0.000000 + 29 N 2.767791 2.379110 1.344226 0.000000 + 30 C 7.160127 7.108959 5.991324 4.743186 0.000000 + 31 H 7.567952 8.007409 7.251824 5.909080 2.744116 + 32 H 6.484982 7.315825 6.984826 5.763469 4.687471 + 33 H 4.091902 5.091576 5.076429 4.098183 5.343281 + 34 H 2.158677 3.392062 3.848797 3.376636 6.458190 + 35 H 1.091991 2.161262 3.405697 3.859683 8.175631 + 36 H 2.164239 1.090522 2.152589 3.357648 8.090910 + 37 C 3.794598 2.528241 1.491147 2.423979 6.381696 + 38 H 7.078496 6.873867 5.682961 4.541794 1.093608 + 39 H 7.420973 7.272033 6.092751 4.904790 1.094363 + 40 H 8.076941 8.108541 7.030735 5.764360 1.092040 + 41 H 4.394660 3.210188 2.131835 2.763519 6.264555 + 42 H 4.456445 3.292893 2.143024 2.683906 5.972621 + 43 H 4.024402 2.639275 2.144409 3.339746 7.461929 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505916 0.000000 + 33 H 4.309624 2.497240 0.000000 + 34 H 6.117431 4.575692 2.092830 0.000000 + 35 H 8.387137 7.057306 4.579925 2.496432 0.000000 + 36 H 9.088871 8.391111 6.122547 4.307945 2.506319 + 37 C 8.093018 8.178099 6.458750 5.338579 4.685828 + 38 H 3.654457 5.442497 5.798857 6.635251 8.119548 + 39 H 3.330806 5.226941 5.799290 6.850587 8.459248 + 40 H 2.431572 4.749957 5.864002 7.194582 9.060055 + 41 H 8.083178 8.309092 6.726200 5.791030 5.305240 + 42 H 7.899687 8.239055 6.732999 5.800723 5.387153 + 43 H 9.133943 9.091470 7.218325 5.858413 4.729685 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.742894 0.000000 + 38 H 7.793086 5.906591 0.000000 + 39 H 8.218322 6.353871 1.748190 0.000000 + 40 H 9.106999 7.447819 1.787905 1.774415 0.000000 + 41 H 3.448714 1.092884 5.871171 6.050535 7.351370 + 42 H 3.573721 1.096802 5.340487 6.020793 7.000101 + 43 H 2.396711 1.091404 6.957591 7.442322 8.522216 + 41 42 43 + 41 H 0.000000 + 42 H 1.744432 0.000000 + 43 H 1.778144 1.788275 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1681353 0.1344052 0.1264532 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3589.4556936895 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3589.3850979222 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24431 LenP2D= 63438. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.25D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.000734 0.003658 0.000673 + Rot= 0.999998 -0.001942 0.000742 -0.000044 Ang= -0.24 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7853 S= 0.5175 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 5 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25514689 A.U. after 22 cycles + NFock= 22 Conv=0.54D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5175 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7852, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10301404D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10286266D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.96630704D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24431 LenP2D= 63438. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001207808 0.000697782 -0.000963772 + 2 6 0.001033101 0.000580744 -0.000150705 + 3 6 -0.001531717 -0.001037208 -0.000096865 + 4 6 0.000957238 -0.000307965 0.000705245 + 5 6 -0.000642985 -0.000336849 -0.000168929 + 6 6 0.001963836 -0.000303397 0.001305339 + 7 1 -0.000235709 -0.000104055 0.000025431 + 8 1 0.000726878 0.000774123 -0.000449630 + 9 6 0.002480701 -0.000337629 0.001289290 + 10 1 -0.001469811 0.003179631 -0.002181568 + 11 1 -0.000718352 0.000075954 0.002353091 + 12 1 -0.000642842 -0.002582997 -0.001592484 + 13 1 0.000123855 0.000128286 -0.000069693 + 14 1 -0.000471788 -0.000318688 -0.000036021 + 15 53 -0.000362192 0.000345405 -0.000191706 + 16 35 0.000205836 0.000039564 -0.000221670 + 17 28 0.000265723 -0.000312716 -0.000126218 + 18 7 0.001016222 0.000721119 -0.000563508 + 19 6 0.000025977 0.000619086 -0.000431718 + 20 6 -0.000198156 -0.000716677 0.000840461 + 21 6 -0.000162742 0.000113556 -0.000249719 + 22 6 0.000550397 -0.000573898 0.000421710 + 23 6 -0.000631758 0.000229190 0.000037489 + 24 6 -0.000659425 -0.000178827 0.000274666 + 25 6 0.000162461 0.000052080 -0.000069254 + 26 6 -0.000089556 -0.000065807 0.000053633 + 27 6 0.000011737 0.000112399 -0.000122400 + 28 6 -0.000628659 0.000131855 -0.000000579 + 29 7 -0.000549871 0.000018108 0.000058215 + 30 6 0.003255289 0.001999748 -0.001350411 + 31 1 0.000023565 -0.000122585 0.000056835 + 32 1 -0.000095156 -0.000155327 -0.000051185 + 33 1 -0.000937256 -0.000265274 0.000234546 + 34 1 0.000104851 -0.000015505 -0.000052531 + 35 1 0.000197931 0.000023125 0.000081198 + 36 1 0.000338284 -0.000275221 0.000196571 + 37 6 0.001925124 0.004022886 -0.000183212 + 38 1 0.000193025 -0.000369535 0.004374975 + 39 1 -0.000832384 -0.004489341 -0.001775144 + 40 1 -0.002210591 0.002928222 -0.001404832 + 41 1 -0.002386818 -0.003360197 -0.003437326 + 42 1 -0.001884089 0.001315191 0.001211094 + 43 1 0.002987634 -0.001878356 0.002421292 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004489341 RMS 0.001291352 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 27 Step number 1 out of a maximum of 40 + Point Number: 27 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26188 + NET REACTION COORDINATE UP TO THIS POINT = 7.65088 + # OF POINTS ALONG THE PATH = 27 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.071912 -1.826431 -1.397970 + 2 6 0 -0.305261 -0.900980 -2.105479 + 3 6 0 1.080406 -0.938196 -1.998237 + 4 6 0 1.729505 -1.887714 -1.197503 + 5 6 0 0.936405 -2.788059 -0.481700 + 6 6 0 -0.455592 -2.766736 -0.573645 + 7 1 0 -0.788399 -0.159612 -2.744659 + 8 1 0 1.668763 -0.222315 -2.569898 + 9 6 0 3.226309 -1.937823 -1.131682 + 10 1 0 3.573946 -2.792911 -0.541682 + 11 1 0 3.663976 -2.021188 -2.137134 + 12 1 0 3.634521 -1.024558 -0.675430 + 13 1 0 1.414422 -3.537401 0.155505 + 14 1 0 -1.060040 -3.485644 -0.014472 + 15 53 0 -3.139010 -1.851028 -1.623414 + 16 35 0 -3.373548 -1.125231 2.658133 + 17 28 0 -1.807904 0.042117 1.464790 + 18 7 0 -1.625788 1.515717 0.159472 + 19 6 0 -2.647659 2.148713 -0.445627 + 20 6 0 -2.402698 3.129488 -1.407883 + 21 6 0 -1.093148 3.454972 -1.742675 + 22 6 0 -0.048053 2.804772 -1.097193 + 23 6 0 -0.353139 1.839163 -0.138711 + 24 6 0 0.665957 1.098944 0.629753 + 25 6 0 2.032371 1.375445 0.568094 + 26 6 0 2.897788 0.629844 1.358625 + 27 6 0 2.378682 -0.376209 2.166950 + 28 6 0 1.000549 -0.606327 2.186908 + 29 7 0 0.172826 0.139654 1.434090 + 30 6 0 -4.030081 1.759693 -0.046078 + 31 1 0 -3.245025 3.630692 -1.887978 + 32 1 0 -0.887340 4.215959 -2.498475 + 33 1 0 0.988603 3.043447 -1.340549 + 34 1 0 2.412381 2.170798 -0.072658 + 35 1 0 3.970838 0.833003 1.346551 + 36 1 0 3.031945 -0.984038 2.795032 + 37 6 0 0.387151 -1.668272 3.033589 + 38 1 0 -4.101899 1.669701 1.062251 + 39 1 0 -4.275832 0.747315 -0.451519 + 40 1 0 -4.773085 2.490231 -0.417910 + 41 1 0 -0.098488 -2.427791 2.393277 + 42 1 0 -0.421017 -1.251737 3.655201 + 43 1 0 1.137571 -2.159467 3.671941 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394555 0.000000 + 3 C 2.404528 1.390309 0.000000 + 4 C 2.809249 2.436870 1.401459 0.000000 + 5 C 2.407825 2.781989 2.396375 1.397141 0.000000 + 6 C 1.394108 2.418711 2.780703 2.436499 1.395193 + 7 H 2.161535 1.091604 2.157724 3.423429 3.873586 + 8 H 3.384952 2.138467 1.088782 2.158868 3.388209 + 9 C 4.307902 3.807270 2.520926 1.499088 2.527654 + 10 H 4.821961 4.590546 3.432093 2.156721 2.638227 + 11 H 4.797179 4.124404 2.804817 2.154739 3.281493 + 12 H 4.828621 4.193113 2.877634 2.155617 3.229132 + 13 H 3.394490 3.875575 3.392055 2.156705 1.093638 + 14 H 2.160369 3.409178 3.873799 3.425566 2.165807 + 15 I 2.079501 3.027394 4.333270 4.887247 4.334807 + 16 Br 4.716056 5.670686 6.446275 6.441153 5.585628 + 17 Ni 3.496935 3.986752 4.614749 4.829628 4.396584 + 18 N 3.728586 3.565700 4.242745 4.968169 5.049596 + 19 C 4.380834 4.188385 5.083117 6.001468 6.100700 + 20 C 5.131493 4.596798 5.387633 6.503205 6.857462 + 21 C 5.292682 4.441476 4.908113 6.067032 6.684653 + 22 C 4.752557 3.849077 4.011872 5.018884 5.712071 + 23 C 3.941947 3.373256 3.636841 4.398643 4.815782 + 24 C 3.961019 3.524834 3.350827 3.659252 4.051822 + 25 C 4.873806 4.218368 3.584023 3.722535 4.431475 + 26 C 5.421311 4.960137 4.126760 3.773164 4.349239 + 27 C 5.168984 5.072730 4.398878 3.745079 3.861674 + 28 C 4.316839 4.496282 4.199042 3.691554 3.447541 + 29 N 3.665436 3.720220 3.710300 3.668617 3.581174 + 30 C 4.841349 5.019422 6.099722 6.913912 6.748170 + 31 H 5.894295 5.406068 6.292556 7.461602 7.788604 + 32 H 6.144562 5.164913 5.539637 6.767217 7.513301 + 33 H 5.288168 4.221102 4.036640 4.988561 5.894642 + 34 H 5.465765 4.577527 3.892024 4.266510 5.189998 + 35 H 6.327267 5.762658 4.762284 4.347193 5.065804 + 36 H 5.927271 5.929490 5.175522 4.295733 4.287511 + 37 C 4.668254 5.241965 5.131558 4.444346 3.729995 + 38 H 5.239890 5.572915 6.559268 7.194926 6.902168 + 39 H 4.217231 4.606288 5.824308 6.600298 6.298190 + 40 H 5.769988 5.857444 6.965264 7.877679 7.775776 + 41 H 3.960145 4.755283 4.784776 4.065334 3.076734 + 42 H 5.127228 5.772509 5.857809 5.345834 4.617015 + 43 H 5.540463 6.086390 5.800490 4.912811 4.205749 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.408982 0.000000 + 8 H 3.869365 2.464167 0.000000 + 9 C 3.815087 4.677778 2.727156 0.000000 + 10 H 4.029749 5.551345 3.788317 1.095504 0.000000 + 11 H 4.468913 4.863969 2.721048 1.099743 1.774579 + 12 H 4.446861 4.959039 2.845489 1.099480 1.774439 + 13 H 2.150008 4.967175 4.299105 2.738327 2.388279 + 14 H 1.093097 4.311635 4.962447 4.692195 4.715045 + 15 I 3.023453 3.105390 5.163644 6.384874 6.864478 + 16 Br 4.653320 6.066759 7.319321 7.653830 7.828642 + 17 Ni 3.724731 4.335844 5.332527 6.000427 6.405281 + 18 N 4.499580 3.455709 4.617822 6.094002 6.789191 + 19 C 5.383603 3.751101 5.363376 7.188459 7.945895 + 20 C 6.265192 3.900142 5.400153 7.578894 8.458451 + 21 C 6.362606 3.763252 4.672782 6.936372 7.890513 + 22 C 5.610873 3.471287 3.778832 5.763232 6.690406 + 23 C 4.627523 3.312932 3.774712 5.297553 6.086091 + 24 C 4.201134 3.884041 3.604041 4.345113 4.997519 + 25 C 4.964996 4.613835 3.540062 3.910559 4.580748 + 26 C 5.149328 5.572087 4.203566 3.592001 3.972859 + 27 C 4.610703 5.848181 4.792222 3.746743 3.821752 + 28 C 3.795836 5.265002 4.818836 4.211880 4.341512 + 29 N 3.587897 4.298308 4.289611 4.496983 4.906244 + 30 C 5.791706 4.634066 6.540248 8.216164 8.876545 + 31 H 7.101796 4.597317 6.281401 8.570794 9.464331 + 32 H 7.255991 4.383608 5.122210 7.527234 8.535594 + 33 H 6.035898 3.922862 3.555153 5.464796 6.433138 + 34 H 5.731971 4.776546 3.537819 4.320275 5.119338 + 35 H 6.019846 6.354024 4.663884 3.791232 4.107335 + 36 H 5.166131 6.779593 5.587572 4.045562 3.833986 + 37 C 3.863803 6.086553 5.927258 5.048065 4.919658 + 38 H 5.971071 5.368261 7.076211 8.457553 9.022533 + 39 H 5.192080 4.271205 6.384819 7.997168 8.611639 + 40 H 6.804462 5.321010 7.313437 9.171010 9.879263 + 41 H 3.007496 5.658533 5.711428 4.870285 4.715301 + 42 H 4.492165 6.502761 6.646709 6.057057 5.995729 + 43 H 4.575144 6.991533 6.557078 5.242780 4.908339 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.769383 0.000000 + 13 H 3.551843 3.454515 0.000000 + 14 H 5.382068 5.341602 2.480833 0.000000 + 15 I 6.824477 6.889300 5.171281 3.095606 0.000000 + 16 Br 8.562947 7.761173 5.916618 4.250492 4.348958 + 17 Ni 6.868228 5.944605 4.991048 3.897770 3.859125 + 18 N 6.765035 5.900924 5.897193 5.036262 4.099207 + 19 C 7.751517 7.041892 7.013826 5.869617 4.198397 + 20 C 7.991608 7.364821 7.839770 6.892336 5.039261 + 21 C 7.264582 6.599701 7.667091 7.152617 5.688006 + 22 C 6.176612 5.329447 6.628065 6.462642 5.613145 + 23 C 5.918887 4.938664 5.667299 5.372962 4.856226 + 24 C 5.136050 3.876227 4.720255 4.940905 5.315720 + 25 C 4.638697 3.142173 4.968717 5.790732 6.477346 + 26 C 4.453689 2.723453 4.584081 5.872566 7.175668 + 27 C 4.783625 3.174368 3.868959 5.123670 6.854697 + 28 C 5.271908 3.912251 3.590138 4.169241 5.762273 + 29 N 5.441600 4.217677 4.086205 4.094029 4.927413 + 30 C 8.824177 8.178891 7.598846 6.027910 4.039716 + 31 H 8.929733 8.394628 8.790213 7.676355 5.489125 + 32 H 7.729621 7.157774 8.512127 8.094120 6.530244 + 33 H 5.782965 4.898155 6.762178 6.970254 6.408829 + 34 H 4.837488 3.473795 5.799268 6.637501 7.028362 + 35 H 4.514048 2.766233 5.201373 6.768517 8.159329 + 36 H 5.079509 3.522620 4.012873 5.558389 7.639046 + 37 C 6.131762 4.971580 3.582220 3.832477 5.844219 + 38 H 9.174287 8.374411 7.639758 6.081926 4.531610 + 39 H 8.575923 8.109460 7.148864 5.333879 3.068727 + 40 H 9.720732 9.116353 8.657159 7.047024 4.792700 + 41 H 5.903057 5.032036 2.920232 2.800160 5.070625 + 42 H 7.129541 5.937454 4.565190 4.343407 5.967446 + 43 H 6.336181 5.140273 3.786908 4.491980 6.813594 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.288670 0.000000 + 18 N 4.033928 1.976997 0.000000 + 19 C 4.569349 2.965237 1.345753 0.000000 + 20 C 5.964702 4.258860 2.380011 1.395659 0.000000 + 21 C 6.748748 4.737752 2.768137 2.409389 1.390305 + 22 C 6.372308 4.158497 2.393766 2.759149 2.397148 + 23 C 5.072755 2.813704 1.346538 2.335560 2.734306 + 24 C 5.037746 2.816764 2.376333 3.638477 4.206152 + 25 C 6.312337 4.162876 3.683581 4.850593 5.162459 + 26 C 6.640682 4.743440 4.762927 6.026132 6.480504 + 27 C 5.821550 4.265622 4.862626 6.202008 6.923218 + 28 C 4.429902 2.971420 3.938427 5.275406 6.201687 + 29 N 3.959164 1.983367 2.598694 3.940151 4.863048 + 30 C 4.008314 3.189179 2.425366 1.490659 2.525713 + 31 H 6.580460 5.117055 3.359629 2.152554 1.091427 + 32 H 7.829441 5.828882 3.860220 3.403883 2.160120 + 33 H 7.238487 4.969744 3.379211 3.850174 3.393061 + 34 H 7.197083 4.970496 4.097539 5.073816 5.087917 + 35 H 7.713296 5.833810 5.761725 6.981941 7.313188 + 36 H 6.408511 5.123151 5.906727 7.250786 8.007555 + 37 C 3.818208 3.194499 4.738170 5.990358 7.108336 + 38 H 3.299846 2.841387 2.640047 2.148944 3.334640 + 39 H 3.740385 3.203157 2.826037 2.148231 3.177737 + 40 H 4.948971 4.281369 3.344926 2.152867 2.647155 + 41 H 3.534519 3.143984 4.782654 5.958358 7.116288 + 42 H 3.118908 2.897484 4.618484 5.773888 6.982622 + 43 H 4.737894 4.288858 5.786239 7.059939 8.143166 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389831 0.000000 + 23 C 2.393983 1.394333 0.000000 + 24 C 3.778060 2.530218 1.475472 0.000000 + 25 C 4.408282 3.023958 2.530862 1.395471 0.000000 + 26 C 5.790249 4.409006 3.777962 2.394238 1.389175 + 27 C 6.482031 5.163557 4.205567 2.733584 2.396782 + 28 C 6.026553 4.849792 3.636124 2.333374 2.759101 + 29 N 4.762968 3.682260 2.374589 1.345502 2.394794 + 30 C 3.791832 4.248950 3.678967 4.790210 6.105586 + 31 H 2.163924 3.395308 3.825248 5.295706 6.242543 + 32 H 1.092104 2.158574 3.391609 4.681274 5.098733 + 33 H 2.159802 1.091258 2.166792 2.786984 2.741277 + 34 H 4.089841 2.739586 2.786117 2.166160 1.089751 + 35 H 6.485522 5.100122 4.681361 3.392162 2.158216 + 36 H 7.570468 6.244269 5.294914 3.824284 3.394932 + 37 C 7.159024 6.104170 4.786817 3.676091 4.248485 + 38 H 4.484126 4.731305 3.940080 4.821335 6.161172 + 39 H 4.373553 4.745960 4.083809 5.070904 6.420870 + 40 H 4.028357 4.783961 4.476356 5.711082 6.966289 + 41 H 7.259638 6.290122 4.968169 4.016498 4.726146 + 42 H 7.193187 6.259362 4.894082 3.982531 4.738294 + 43 H 8.112712 6.985271 5.721217 4.482697 4.788542 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391044 0.000000 + 28 C 2.411159 1.397356 0.000000 + 29 N 2.769729 2.380967 1.344748 0.000000 + 30 C 7.158570 7.108574 5.990953 4.741292 0.000000 + 31 H 7.568334 8.007733 7.251340 5.908062 2.740355 + 32 H 6.485725 7.315812 6.983651 5.762402 4.682341 + 33 H 4.093410 5.092044 5.075820 4.098308 5.339557 + 34 H 2.158409 3.391788 3.848549 3.378083 6.455621 + 35 H 1.092179 2.161066 3.405949 3.861774 8.173915 + 36 H 2.164689 1.091190 2.153846 3.359972 8.091488 + 37 C 3.793434 2.527189 1.490253 2.423413 6.383356 + 38 H 7.082708 6.885060 5.699134 4.555500 1.114293 + 39 H 7.399408 7.238870 6.052589 4.869838 1.117893 + 40 H 8.090699 8.126854 7.050432 5.780757 1.106345 + 41 H 4.404237 3.224373 2.137335 2.754164 6.240425 + 42 H 4.452985 3.289339 2.143195 2.687369 5.982769 + 43 H 4.028653 2.642983 2.153216 3.350323 7.475835 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.504780 0.000000 + 33 H 4.309078 2.496946 0.000000 + 34 H 6.118246 4.577711 2.096714 0.000000 + 35 H 8.387964 7.059073 4.582608 2.496525 0.000000 + 36 H 9.089922 8.391781 6.123636 4.308189 2.506243 + 37 C 8.092809 8.176322 6.457176 5.337489 4.684579 + 38 H 3.644663 5.430984 5.794294 6.631362 8.120959 + 39 H 3.382284 5.263402 5.811787 6.848506 8.440851 + 40 H 2.407637 4.733487 5.861259 7.200844 9.072812 + 41 H 8.058229 8.287999 6.712501 5.790709 5.318630 + 42 H 7.908222 8.245052 6.737444 5.799898 5.381858 + 43 H 9.145807 9.100569 7.226171 5.865011 4.731777 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.742265 0.000000 + 38 H 7.806189 5.931257 0.000000 + 39 H 8.181765 6.302733 1.781165 0.000000 + 40 H 9.127543 7.472217 1.820614 1.812774 0.000000 + 41 H 3.470654 1.105764 5.881188 5.968614 7.344492 + 42 H 3.568542 1.101380 5.367223 5.976701 7.037972 + 43 H 2.395674 1.100861 6.994645 7.399813 8.560515 + 41 42 43 + 41 H 0.000000 + 42 H 1.754872 0.000000 + 43 H 1.798561 1.803732 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1684328 0.1346524 0.1264947 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3590.5289944033 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3590.4583114794 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24438 LenP2D= 63463. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.001840 0.004268 -0.002313 + Rot= 0.999998 -0.002001 0.000898 -0.000103 Ang= -0.25 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7853 S= 0.5175 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25508823 A.U. after 22 cycles + NFock= 22 Conv=0.53D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7851 S= 0.5174 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7851, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.96935667D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24438 LenP2D= 63463. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000867323 -0.000912169 0.000290527 + 2 6 -0.000147108 0.000493069 -0.000333137 + 3 6 -0.001004896 -0.002105295 0.001143526 + 4 6 -0.000011860 0.000827998 -0.000497917 + 5 6 -0.001622921 -0.000721223 0.000223257 + 6 6 0.000102108 -0.000526077 0.000719114 + 7 1 0.000118473 -0.000088477 -0.000027008 + 8 1 0.002405739 0.002393216 -0.001392076 + 9 6 -0.000876606 0.000802885 -0.001025660 + 10 1 0.000707405 -0.001526058 0.001453627 + 11 1 0.000363168 -0.000202032 -0.000917015 + 12 1 0.000351529 0.000886407 0.000510940 + 13 1 0.000007160 0.000064676 0.000017947 + 14 1 0.000834136 0.000830383 -0.000342281 + 15 53 -0.000380043 0.000153286 -0.000088026 + 16 35 0.000508133 0.000255934 -0.000459245 + 17 28 -0.000210639 -0.000258203 0.000048542 + 18 7 -0.000798593 -0.000002428 0.000028553 + 19 6 -0.000091437 -0.001574837 0.001611460 + 20 6 -0.000272226 0.000776982 -0.001123591 + 21 6 0.000734979 0.000237110 -0.000523377 + 22 6 0.000830797 0.000268846 -0.000379478 + 23 6 0.000686489 0.000018940 -0.000291774 + 24 6 0.000157735 -0.000011746 0.000141029 + 25 6 -0.000293581 -0.000023242 0.000134329 + 26 6 -0.000131310 0.000029926 -0.000012418 + 27 6 -0.000277282 0.000050151 0.000046811 + 28 6 0.000122190 0.000123623 -0.000099091 + 29 7 0.000368859 -0.000087568 0.000182586 + 30 6 -0.005618331 -0.005541748 0.003463803 + 31 1 0.000122222 -0.000075771 0.000085537 + 32 1 0.000043026 -0.000021807 -0.000049532 + 33 1 -0.000966157 -0.000198415 0.000445456 + 34 1 -0.000084053 -0.000064677 -0.000020798 + 35 1 0.000073069 -0.000031024 -0.000075590 + 36 1 -0.000015919 -0.000022300 -0.000045499 + 37 6 -0.000477369 -0.002938868 -0.000504270 + 38 1 -0.000084137 0.000896931 -0.008778660 + 39 1 0.002149023 0.009325755 0.003679324 + 40 1 0.003207351 -0.004369757 0.002121768 + 41 1 0.001422008 0.002080657 0.001775542 + 42 1 0.000527520 -0.000189200 0.000110545 + 43 1 -0.001611327 0.000976147 -0.001247779 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009325755 RMS 0.001684503 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 28 Step number 1 out of a maximum of 40 + Point Number: 28 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27310 + NET REACTION COORDINATE UP TO THIS POINT = 7.92398 + # OF POINTS ALONG THE PATH = 28 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.072580 -1.813290 -1.415730 + 2 6 0 -0.296905 -0.887756 -2.118108 + 3 6 0 1.088726 -0.929317 -2.003742 + 4 6 0 1.730870 -1.878925 -1.197474 + 5 6 0 0.930060 -2.778144 -0.485354 + 6 6 0 -0.459430 -2.750782 -0.580713 + 7 1 0 -0.776270 -0.145717 -2.759195 + 8 1 0 1.694422 -0.201897 -2.561637 + 9 6 0 3.227563 -1.935638 -1.128146 + 10 1 0 3.566797 -2.787181 -0.528982 + 11 1 0 3.666874 -2.031674 -2.131321 + 12 1 0 3.644149 -1.024385 -0.680901 + 13 1 0 1.406138 -3.525143 0.157326 + 14 1 0 -1.066060 -3.464391 -0.020691 + 15 53 0 -3.141881 -1.818991 -1.651875 + 16 35 0 -3.366379 -1.140157 2.646455 + 17 28 0 -1.805827 0.034921 1.464250 + 18 7 0 -1.628418 1.515735 0.174149 + 19 6 0 -2.651167 2.147144 -0.426440 + 20 6 0 -2.406466 3.112542 -1.412899 + 21 6 0 -1.096041 3.427347 -1.765389 + 22 6 0 -0.050749 2.784535 -1.110982 + 23 6 0 -0.354982 1.832357 -0.136157 + 24 6 0 0.663728 1.096088 0.635891 + 25 6 0 2.029583 1.373694 0.573237 + 26 6 0 2.895961 0.629164 1.363542 + 27 6 0 2.377742 -0.376891 2.172546 + 28 6 0 0.999755 -0.607792 2.193347 + 29 7 0 0.171629 0.137087 1.440820 + 30 6 0 -4.033296 1.765771 -0.018722 + 31 1 0 -3.249440 3.609871 -1.895512 + 32 1 0 -0.890394 4.175294 -2.538396 + 33 1 0 0.983519 3.019397 -1.356038 + 34 1 0 2.408538 2.166885 -0.070872 + 35 1 0 3.969453 0.831619 1.349111 + 36 1 0 3.032958 -0.986571 2.797606 + 37 6 0 0.387274 -1.672353 3.038236 + 38 1 0 -4.108381 1.668482 1.065432 + 39 1 0 -4.272856 0.784533 -0.430667 + 40 1 0 -4.772981 2.487226 -0.385667 + 41 1 0 -0.104463 -2.420913 2.399963 + 42 1 0 -0.409195 -1.252532 3.674197 + 43 1 0 1.138417 -2.169253 3.665501 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.397005 0.000000 + 3 C 2.407989 1.390964 0.000000 + 4 C 2.812699 2.437593 1.401490 0.000000 + 5 C 2.409794 2.782966 2.397673 1.398930 0.000000 + 6 C 1.397175 2.420923 2.782002 2.436790 1.393028 + 7 H 2.161828 1.091515 2.159387 3.424725 3.874479 + 8 H 3.400880 2.152325 1.098751 2.162104 3.395916 + 9 C 4.311485 3.807881 2.520709 1.499371 2.530122 + 10 H 4.822718 4.589263 3.430366 2.154632 2.637114 + 11 H 4.798144 4.125562 2.806833 2.154881 3.279722 + 12 H 4.838375 4.197158 2.879085 2.158175 3.237312 + 13 H 3.398380 3.877341 3.392533 2.156610 1.094393 + 14 H 2.161552 3.410250 3.873266 3.423644 2.161329 + 15 I 2.082739 3.029597 4.337438 4.894260 4.342977 + 16 Br 4.713382 5.673310 6.443349 6.426781 5.563328 + 17 Ni 3.499688 3.995181 4.619000 4.822428 4.381708 + 18 N 3.730828 3.578287 4.254922 4.968892 5.041641 + 19 C 4.376719 4.197012 5.093064 6.000499 6.089920 + 20 C 5.103242 4.577111 5.376066 6.486810 6.833222 + 21 C 5.252341 4.402629 4.879605 6.039080 6.652195 + 22 C 4.719852 3.815837 3.985991 4.992946 5.683027 + 23 C 3.929758 3.366083 3.633044 4.387572 4.798957 + 24 C 3.960858 3.527459 3.354185 3.653865 4.042004 + 25 C 4.871988 4.215453 3.581884 3.715397 4.423497 + 26 C 5.425795 4.961586 4.127174 3.769185 4.346600 + 27 C 5.181089 5.081775 4.405465 3.745876 3.863448 + 28 C 4.332809 4.510915 4.210327 3.694317 3.448293 + 29 N 3.675854 3.733068 3.720658 3.668260 3.575463 + 30 C 4.850479 5.040759 6.118735 6.920902 6.745355 + 31 H 5.863411 5.384762 6.279780 7.444302 7.762957 + 32 H 6.095630 5.115011 5.500893 6.732211 7.475247 + 33 H 5.252235 4.181636 4.002866 4.957544 5.862800 + 34 H 5.456063 4.565241 3.881283 4.254062 5.177934 + 35 H 6.329453 5.760179 4.758267 4.340898 5.062959 + 36 H 5.940632 5.938182 5.180373 4.295625 4.290657 + 37 C 4.689226 5.260378 5.144480 4.448500 3.732703 + 38 H 5.243567 5.585395 6.571021 7.197340 6.896616 + 39 H 4.238019 4.631652 5.844520 6.612619 6.306028 + 40 H 5.766146 5.867463 6.974995 7.875430 7.762650 + 41 H 3.983211 4.774995 4.800123 4.074770 3.085921 + 42 H 5.163515 5.804866 5.881091 5.357744 4.628494 + 43 H 5.552848 6.095287 5.803467 4.907526 4.200447 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.410650 0.000000 + 8 H 3.880716 2.479215 0.000000 + 9 C 3.815503 4.679190 2.722365 0.000000 + 10 H 4.026725 5.550984 3.784332 1.095082 0.000000 + 11 H 4.466306 4.867503 2.724669 1.099353 1.774344 + 12 H 4.453072 4.963010 2.831093 1.097248 1.771021 + 13 H 2.150507 4.968855 4.303467 2.737984 2.384126 + 14 H 1.091266 4.312421 4.971974 4.690282 4.709601 + 15 I 3.034990 3.101953 5.180008 6.392004 6.870564 + 16 Br 4.632394 6.076070 7.322312 7.639403 7.801604 + 17 Ni 3.708746 4.350874 5.339999 5.994884 6.387670 + 18 N 4.487707 3.477224 4.634226 6.098237 6.782311 + 19 C 5.368165 3.770172 5.381562 7.191729 7.938587 + 20 C 6.233943 3.884109 5.396516 7.570171 8.442033 + 21 C 6.322817 3.722458 4.646731 6.918182 7.867092 + 22 C 5.575656 3.439384 3.750840 5.746969 6.668537 + 23 C 4.605833 3.312188 3.771100 5.293057 6.072462 + 24 C 4.188081 3.891309 3.601567 4.344702 4.986434 + 25 C 4.953594 4.613732 3.524522 3.909160 4.570645 + 26 C 5.144202 5.575185 4.188244 3.591194 3.962712 + 27 C 4.611436 5.858610 4.786443 3.747860 3.810722 + 28 C 3.796978 5.281615 4.822570 4.214097 4.330187 + 29 N 3.581148 4.314929 4.295750 4.498278 4.894756 + 30 C 5.786847 4.666069 6.568477 8.225042 8.874185 + 31 H 7.069000 4.578969 6.278142 8.561138 9.447263 + 32 H 7.210324 4.328153 5.083465 7.502657 8.507665 + 33 H 5.998183 3.883768 3.512206 5.444266 6.408877 + 34 H 5.715648 4.766363 3.510698 4.315011 5.108248 + 35 H 6.014385 6.352578 4.640890 3.787467 4.096960 + 36 H 5.169357 6.789352 5.579326 4.043529 3.820127 + 37 C 3.869975 6.106935 5.935440 5.049286 4.906857 + 38 H 5.962762 5.387212 7.094115 8.462715 9.016843 + 39 H 5.202228 4.302734 6.412682 8.008876 8.615508 + 40 H 6.788335 5.342259 7.334408 9.171789 9.868730 + 41 H 3.019809 5.678447 5.725163 4.877032 4.710735 + 42 H 4.511267 6.538220 6.664432 6.062602 5.985848 + 43 H 4.574016 7.002674 6.554149 5.234325 4.885954 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.766032 0.000000 + 13 H 3.546729 3.459062 0.000000 + 14 H 5.376625 5.345612 2.479343 0.000000 + 15 I 6.828927 6.901042 5.183497 3.110809 0.000000 + 16 Br 8.549186 7.760940 5.887345 4.219858 4.357391 + 17 Ni 6.866542 5.951977 4.969791 3.872659 3.864229 + 18 N 6.777863 5.914666 5.883814 5.015562 4.092106 + 19 C 7.764457 7.053677 6.998382 5.845213 4.180038 + 20 C 7.991529 7.366133 7.814116 6.854996 4.991789 + 21 C 7.253977 6.592681 7.635107 7.109214 5.632264 + 22 C 6.169091 5.324012 6.598725 6.424069 5.571365 + 23 C 5.923406 4.944772 5.647166 5.345512 4.836997 + 24 C 5.143855 3.887577 4.704889 4.921508 5.311706 + 25 C 4.646708 3.151264 4.955832 5.774324 6.472125 + 26 C 4.459646 2.733817 4.575238 5.862670 7.179258 + 27 C 4.787843 3.188290 3.862204 5.118859 6.868194 + 28 C 5.276715 3.927807 3.580708 4.162898 5.779783 + 29 N 5.447977 4.231916 4.072260 4.079036 4.936633 + 30 C 8.841735 8.195524 7.590270 6.013242 4.038852 + 31 H 8.928496 8.394830 8.763389 7.637230 5.435391 + 32 H 7.711086 7.144860 8.475713 8.045773 6.464252 + 33 H 5.771895 4.887426 6.730519 6.929894 6.365253 + 34 H 4.843218 3.476071 5.784122 6.617146 7.013838 + 35 H 4.517013 2.769750 5.193487 6.759323 8.161048 + 36 H 5.078229 3.531996 4.007739 5.557368 7.656333 + 37 C 6.132634 4.985887 3.573591 3.831529 5.871420 + 38 H 9.185041 8.390645 7.629438 6.064797 4.525522 + 39 H 8.594333 8.124886 7.153322 5.339005 3.090112 + 40 H 9.731337 9.125057 8.638573 7.021127 4.775696 + 41 H 5.908217 5.049169 2.920729 2.805902 5.099570 + 42 H 7.136206 5.953866 4.563833 4.356144 6.012944 + 43 H 6.325754 5.145932 3.770597 4.486102 6.835065 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.283361 0.000000 + 18 N 4.023253 1.971964 0.000000 + 19 C 4.556375 2.958174 1.343652 0.000000 + 20 C 5.956948 4.255643 2.381989 1.401775 0.000000 + 21 C 6.743952 4.737396 2.774796 2.418703 1.393041 + 22 C 6.365135 4.156019 2.398011 2.763520 2.397529 + 23 C 5.064314 2.810165 1.348398 2.335770 2.734507 + 24 C 5.028412 2.812642 2.375551 3.636179 4.205915 + 25 C 6.303498 4.158916 3.682447 4.848402 5.162059 + 26 C 6.632742 4.740261 4.761373 6.023200 6.480087 + 27 C 5.813957 4.263042 4.860550 6.198017 6.922442 + 28 C 4.421747 2.969167 3.936219 5.270881 6.200664 + 29 N 3.949988 1.980232 2.597170 3.936390 4.862470 + 30 C 3.999045 3.186952 2.425522 1.490624 2.530632 + 31 H 6.573120 5.113931 3.361044 2.157701 1.091264 + 32 H 7.827336 5.831113 3.869862 3.416734 2.166716 + 33 H 7.227964 4.964028 3.380043 3.851743 3.391741 + 34 H 7.188189 4.966160 4.096468 5.072223 5.087196 + 35 H 7.706194 5.831110 5.760617 6.979670 7.313251 + 36 H 6.402964 5.122024 5.905293 7.247339 8.007397 + 37 C 3.811383 3.194043 4.736023 5.985371 7.107236 + 38 H 3.307363 2.851199 2.639684 2.139689 3.335258 + 39 H 3.740964 3.199822 2.809539 2.118160 3.141308 + 40 H 4.932566 4.270831 3.338483 2.149282 2.654547 + 41 H 3.513003 3.130706 4.772199 5.944864 7.103257 + 42 H 3.132702 2.914101 4.626028 5.779227 6.994391 + 43 H 4.731879 4.286311 5.781353 7.052390 8.139637 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390717 0.000000 + 23 C 2.397407 1.396240 0.000000 + 24 C 3.781231 2.532370 1.475101 0.000000 + 25 C 4.410917 3.025698 2.529775 1.395188 0.000000 + 26 C 5.792765 4.410442 3.776957 2.393816 1.389071 + 27 C 6.484346 5.164663 4.204601 2.732914 2.396571 + 28 C 6.028789 4.850776 3.635413 2.332764 2.758910 + 29 N 4.765771 3.683765 2.374472 1.345271 2.394554 + 30 C 3.799888 4.253422 3.680790 4.789471 6.104313 + 31 H 2.165034 3.395334 3.825281 5.295280 6.242058 + 32 H 1.095104 2.162573 3.398054 4.687526 5.104653 + 33 H 2.158371 1.088542 2.165355 2.787323 2.743117 + 34 H 4.091727 2.740696 2.784460 2.165752 1.089787 + 35 H 6.488232 5.101760 4.680623 3.392114 2.158453 + 36 H 7.573126 6.245603 5.294475 3.824099 3.394912 + 37 C 7.161144 6.105057 4.786513 3.675861 4.248741 + 38 H 4.492365 4.737798 3.944449 4.825471 6.164719 + 39 H 4.342592 4.721126 4.066252 5.060087 6.409030 + 40 H 4.038236 4.786852 4.473234 5.704092 6.959478 + 41 H 7.248140 6.279038 4.958324 4.008911 4.721242 + 42 H 7.208476 6.270911 4.902884 3.987290 4.739267 + 43 H 8.112293 6.983475 5.718018 4.479544 4.786308 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391109 0.000000 + 28 C 2.411272 1.397353 0.000000 + 29 N 2.769494 2.380448 1.344223 0.000000 + 30 C 7.156615 7.105918 5.988210 4.739648 0.000000 + 31 H 7.567827 8.006782 7.250042 5.907204 2.745447 + 32 H 6.491274 7.320934 6.988559 5.767943 4.693867 + 33 H 4.094724 5.092106 5.074928 4.097474 5.341201 + 34 H 2.158637 3.391854 3.848401 3.377729 6.454521 + 35 H 1.092511 2.161501 3.406426 3.861897 8.172368 + 36 H 2.164696 1.091658 2.154650 3.360161 8.089440 + 37 C 3.794086 2.527766 1.490725 2.423286 6.380214 + 38 H 7.087303 6.890504 5.704969 4.561203 1.091097 + 39 H 7.391567 7.235750 6.051814 4.865706 1.090833 + 40 H 8.082377 8.116679 7.039527 5.771341 1.096486 + 41 H 4.402236 3.223521 2.132932 2.745824 6.230096 + 42 H 4.450164 3.284619 2.143303 2.693765 5.990151 + 43 H 4.027296 2.641477 2.150494 3.347101 7.470242 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.509601 0.000000 + 33 H 4.307857 2.499123 0.000000 + 34 H 6.117535 4.583157 2.099788 0.000000 + 35 H 8.388008 7.064770 4.584758 2.497146 0.000000 + 36 H 9.089619 8.397050 6.123785 4.308405 2.506188 + 37 C 8.091320 8.180845 6.455825 5.337772 4.685619 + 38 H 3.643345 5.443080 5.797925 6.633991 8.126021 + 39 H 3.343006 5.232669 5.786226 6.832377 8.432407 + 40 H 2.420980 4.749557 5.861922 7.195550 9.065354 + 41 H 8.044399 8.277380 6.699868 5.785162 5.317899 + 42 H 7.920329 8.263725 6.744798 5.801515 5.377943 + 43 H 9.142015 9.102619 7.222322 5.863086 4.731349 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.743691 0.000000 + 38 H 7.813351 5.938354 0.000000 + 39 H 8.181288 6.307645 1.745489 0.000000 + 40 H 9.117740 7.460124 1.793802 1.775195 0.000000 + 41 H 3.472588 1.099790 5.876690 5.971838 7.324250 + 42 H 3.561960 1.102297 5.387203 5.993948 7.036400 + 43 H 2.396093 1.097537 7.001247 7.401710 8.546309 + 41 42 43 + 41 H 0.000000 + 42 H 1.755462 0.000000 + 43 H 1.791555 1.798765 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1687403 0.1351263 0.1263622 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3592.7349779550 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3592.6641951515 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24441 LenP2D= 63483. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.25D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.001180 0.006104 -0.006178 + Rot= 0.999997 -0.002368 0.000621 0.000372 Ang= -0.28 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7851 S= 0.5174 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 4 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25531932 A.U. after 22 cycles + NFock= 22 Conv=0.50D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5174 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7852, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10188206D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10235211D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.96841642D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24441 LenP2D= 63483. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001409735 -0.000004422 0.001016576 + 2 6 -0.001064837 -0.001002327 -0.000059100 + 3 6 0.002732655 0.002431601 -0.000442810 + 4 6 -0.000866129 0.000111736 -0.000871656 + 5 6 0.001267934 0.000475502 0.000290651 + 6 6 -0.002476501 0.000868007 -0.001811788 + 7 1 0.000274875 0.000091553 -0.000069376 + 8 1 -0.002081117 -0.002172725 0.001155776 + 9 6 -0.001566652 -0.000476287 -0.001106202 + 10 1 0.000957970 -0.001824647 0.001510966 + 11 1 0.000347057 -0.000411914 -0.001189294 + 12 1 0.000457414 0.002319017 0.001162512 + 13 1 -0.000522823 0.000214815 -0.000265893 + 14 1 -0.000070287 0.000041169 0.000238136 + 15 53 0.001110010 -0.000197049 0.000295954 + 16 35 -0.000199084 -0.000344337 -0.000084908 + 17 28 -0.000157376 -0.000108159 0.000715731 + 18 7 0.001022741 0.000401344 -0.000211985 + 19 6 0.000913005 0.002836262 -0.003262794 + 20 6 0.000938657 -0.001138163 0.001289827 + 21 6 -0.001258081 -0.000046051 0.000236011 + 22 6 -0.001515748 -0.000944763 0.001376334 + 23 6 -0.000149781 0.001046532 -0.001117968 + 24 6 0.000376421 0.000280805 -0.000431060 + 25 6 -0.000048145 -0.000054437 0.000040178 + 26 6 0.000114557 0.000020488 -0.000027040 + 27 6 0.000025882 -0.000171625 0.000140659 + 28 6 0.000440807 -0.000282292 0.000130141 + 29 7 0.000360524 0.000017386 -0.000124355 + 30 6 0.002057337 0.005628326 -0.003788783 + 31 1 -0.000115234 -0.000110864 0.000119414 + 32 1 -0.000522482 -0.001436023 0.001467518 + 33 1 0.000886239 -0.000088309 -0.000239316 + 34 1 -0.000079616 0.000011115 0.000087394 + 35 1 -0.000156844 -0.000056408 -0.000026088 + 36 1 -0.000282453 0.000207431 -0.000097811 + 37 6 -0.000130286 0.001046592 0.000993034 + 38 1 -0.000238421 -0.000136152 0.005892536 + 39 1 -0.001882018 -0.006837606 -0.002108219 + 40 1 -0.000364405 0.000824627 0.000049686 + 41 1 -0.000599527 -0.000369094 -0.000162690 + 42 1 0.000612406 -0.000612964 -0.000628964 + 43 1 0.000041622 -0.000047690 -0.000080936 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006837606 RMS 0.001389331 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 29 Step number 1 out of a maximum of 40 + Point Number: 29 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26215 + NET REACTION COORDINATE UP TO THIS POINT = 8.18614 + # OF POINTS ALONG THE PATH = 29 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.069182 -1.795687 -1.428233 + 2 6 0 -0.289612 -0.876706 -2.130422 + 3 6 0 1.098298 -0.917764 -2.007164 + 4 6 0 1.730797 -1.875473 -1.204278 + 5 6 0 0.922875 -2.769174 -0.493803 + 6 6 0 -0.467239 -2.736059 -0.594425 + 7 1 0 -0.761852 -0.131394 -2.773029 + 8 1 0 1.703471 -0.196274 -2.564436 + 9 6 0 3.228681 -1.937987 -1.124050 + 10 1 0 3.570869 -2.771536 -0.474017 + 11 1 0 3.675754 -2.080300 -2.129350 + 12 1 0 3.636547 -0.994085 -0.706001 + 13 1 0 1.390106 -3.519268 0.150199 + 14 1 0 -1.074051 -3.440505 -0.026506 + 15 53 0 -3.134792 -1.800401 -1.666850 + 16 35 0 -3.364224 -1.159861 2.634604 + 17 28 0 -1.805894 0.034886 1.471813 + 18 7 0 -1.627248 1.510431 0.166710 + 19 6 0 -2.650389 2.139157 -0.440285 + 20 6 0 -2.408117 3.099515 -1.420133 + 21 6 0 -1.100157 3.412232 -1.766523 + 22 6 0 -0.054410 2.773148 -1.111129 + 23 6 0 -0.355763 1.824462 -0.140979 + 24 6 0 0.663829 1.091515 0.634431 + 25 6 0 2.029046 1.371261 0.573726 + 26 6 0 2.895875 0.627898 1.364681 + 27 6 0 2.378487 -0.377642 2.174916 + 28 6 0 1.001123 -0.609654 2.196015 + 29 7 0 0.172915 0.133583 1.441585 + 30 6 0 -4.033073 1.769438 -0.014531 + 31 1 0 -3.252075 3.595593 -1.901246 + 32 1 0 -0.896819 4.156371 -2.534071 + 33 1 0 0.980259 3.003683 -1.357959 + 34 1 0 2.406806 2.165217 -0.069945 + 35 1 0 3.969314 0.830158 1.349256 + 36 1 0 3.033281 -0.985715 2.801046 + 37 6 0 0.389381 -1.672366 3.043667 + 38 1 0 -4.096633 1.709771 1.089004 + 39 1 0 -4.292500 0.757057 -0.387677 + 40 1 0 -4.770185 2.487680 -0.380180 + 41 1 0 -0.118499 -2.415239 2.406662 + 42 1 0 -0.398515 -1.252343 3.687697 + 43 1 0 1.143514 -2.177623 3.661213 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394749 0.000000 + 3 C 2.409125 1.393977 0.000000 + 4 C 2.810054 2.436663 1.400674 0.000000 + 5 C 2.406061 2.780302 2.397656 1.398647 0.000000 + 6 C 1.393510 2.418270 2.784409 2.438010 1.394145 + 7 H 2.161666 1.091533 2.159881 3.422877 3.871829 + 8 H 3.396569 2.150287 1.094227 2.161130 3.393621 + 9 C 4.310963 3.810182 2.521761 1.501333 2.530775 + 10 H 4.836619 4.608402 3.449727 2.173034 2.648069 + 11 H 4.804892 4.144004 2.830141 2.163463 3.275348 + 12 H 4.827843 4.178214 2.853341 2.158010 3.249612 + 13 H 3.392679 3.873734 3.392225 2.157021 1.093473 + 14 H 2.161084 3.408059 3.873800 3.421059 2.157954 + 15 I 2.079353 3.027072 4.337501 4.888105 4.333501 + 16 Br 4.709367 5.677930 6.443503 6.419374 5.545812 + 17 Ni 3.507707 4.013254 4.630892 4.828988 4.378650 + 18 N 3.712910 3.572746 4.248584 4.961897 5.025378 + 19 C 4.354222 4.186318 5.084538 5.991304 6.071473 + 20 C 5.075019 4.561021 5.364521 6.475161 6.811395 + 21 C 5.218987 4.380000 4.862096 6.024139 6.627387 + 22 C 4.690903 3.796803 3.969187 4.980494 5.661582 + 23 C 3.907873 3.355379 3.621705 4.378797 4.781306 + 24 C 3.948904 3.525246 3.347236 3.649971 4.030500 + 25 C 4.861730 4.212119 3.573083 3.713696 4.416608 + 26 C 5.421790 4.962550 4.121855 3.771449 4.345893 + 27 C 5.184588 5.089573 4.406859 3.752593 3.867853 + 28 C 4.339125 4.522761 4.215577 3.700908 3.450328 + 29 N 3.674335 3.740835 3.722302 3.669318 3.568496 + 30 C 4.846991 5.049017 6.125571 6.922649 6.737219 + 31 H 5.835638 5.369373 6.269558 7.432855 7.740889 + 32 H 6.056367 5.085617 5.477679 6.712366 7.445613 + 33 H 5.219109 4.155321 3.976575 4.938936 5.837460 + 34 H 5.442077 4.557360 3.869080 4.250985 5.170098 + 35 H 6.324235 5.758472 4.750107 4.341882 5.062889 + 36 H 5.947525 5.947510 5.183402 4.304736 4.300065 + 37 C 4.705370 5.278759 5.155859 4.459337 3.741830 + 38 H 5.271639 5.616759 6.593748 7.216097 6.910983 + 39 H 4.241349 4.661487 5.872689 6.623984 6.296484 + 40 H 5.757002 5.870092 6.977336 7.872675 7.749733 + 41 H 3.999258 4.793902 4.817145 4.092693 3.102004 + 42 H 5.188232 5.831249 5.897782 5.371562 4.640236 + 43 H 5.562765 6.106494 5.806874 4.910113 4.202710 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.408429 0.000000 + 8 H 3.878586 2.474982 0.000000 + 9 C 3.818016 4.680520 2.726636 0.000000 + 10 H 4.040059 5.570303 3.806442 1.111053 0.000000 + 11 H 4.466588 4.889264 2.762020 1.109395 1.796925 + 12 H 4.459594 4.935863 2.797689 1.109987 1.793729 + 13 H 2.148863 4.965266 4.302293 2.739437 2.388404 + 14 H 1.089494 4.311736 4.967972 4.687821 4.714135 + 15 I 3.023473 3.104845 5.175681 6.388064 6.879814 + 16 Br 4.615577 6.088725 7.323937 7.628851 7.768947 + 17 Ni 3.706680 4.374512 5.353539 5.998140 6.369603 + 18 N 4.467396 3.476573 4.633108 6.094071 6.765071 + 19 C 5.343934 3.763465 5.377950 7.187079 7.925912 + 20 C 6.205057 3.870309 5.392292 7.565553 8.432831 + 21 C 6.290937 3.699296 4.638784 6.912052 7.856720 + 22 C 5.548763 3.420343 3.744291 5.742269 6.655230 + 23 C 4.584364 3.304234 3.767886 5.288733 6.054135 + 24 C 4.176090 3.890868 3.601667 4.341498 4.960110 + 25 C 4.946321 4.609539 3.522957 3.908029 4.542879 + 26 C 5.144399 5.574597 4.187964 3.590029 3.923337 + 27 C 4.618391 5.865537 4.790615 3.747090 3.764219 + 28 C 3.803188 5.294167 4.829706 4.212994 4.290267 + 29 N 3.576308 4.325155 4.301117 4.495731 4.863675 + 30 C 5.775028 4.682239 6.578296 8.228555 8.868568 + 31 H 7.039383 4.566361 6.274991 8.557146 9.440862 + 32 H 7.173030 4.296539 5.070301 7.493271 8.497055 + 33 H 5.968490 3.855655 3.495475 5.434172 6.391069 + 34 H 5.705937 4.756204 3.506252 4.315426 5.088206 + 35 H 6.014882 6.348365 4.637304 3.785288 4.056510 + 36 H 5.181367 6.797293 5.583906 4.043684 3.768844 + 37 C 3.885995 6.126490 5.946133 5.049955 4.868690 + 38 H 5.980956 5.424569 7.114902 8.477262 9.017523 + 39 H 5.184325 4.352554 6.449712 8.023321 8.619222 + 40 H 6.771166 5.352757 7.340491 9.171790 9.861102 + 41 H 3.038268 5.697284 5.740661 4.888488 4.694326 + 42 H 4.532406 6.567306 6.680029 6.064616 5.948429 + 43 H 4.584412 7.015479 6.557286 5.225332 4.831657 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.790900 0.000000 + 13 H 3.534284 3.486563 0.000000 + 14 H 5.369615 5.351300 2.471740 0.000000 + 15 I 6.831969 6.886538 5.170191 3.102793 0.000000 + 16 Br 8.550074 7.758732 5.860267 4.186614 4.354932 + 17 Ni 6.891361 5.951623 4.959142 3.854724 3.871105 + 18 N 6.803461 5.894214 5.865371 4.985492 4.073849 + 19 C 7.789534 7.029464 6.977968 5.812803 4.154422 + 20 C 8.021656 7.335223 7.791067 6.818635 4.959648 + 21 C 7.287584 6.555661 7.610580 7.070244 5.596537 + 22 C 6.205389 5.289550 6.578151 6.389488 5.542105 + 23 C 5.954319 4.919552 5.629236 5.314971 4.815695 + 24 C 5.174030 3.870857 4.692683 4.898598 5.299868 + 25 C 4.683113 3.133149 4.950241 5.756959 6.461025 + 26 C 4.488964 2.732608 4.576165 5.852146 7.173267 + 27 C 4.807147 3.203498 3.866030 5.113454 6.868745 + 28 C 5.293887 3.938901 3.578061 4.154475 5.783200 + 29 N 5.470168 4.228535 4.061102 4.060089 4.933922 + 30 C 8.872371 8.181580 7.576834 5.991616 4.034950 + 31 H 8.958940 8.363424 8.739537 7.600336 5.402356 + 32 H 7.743919 7.100735 8.446938 8.001988 6.422128 + 33 H 5.805826 4.843868 6.707563 6.893512 6.333110 + 34 H 4.886286 3.449349 5.778884 6.598664 6.998967 + 35 H 4.545068 2.768154 5.196879 6.750320 8.153838 + 36 H 5.091139 3.558564 4.018196 5.557987 7.659695 + 37 C 6.142212 5.006412 3.575564 3.833264 5.884315 + 38 H 9.226724 8.386593 7.637310 6.075007 4.565214 + 39 H 8.635803 8.126353 7.132200 5.301734 3.084990 + 40 H 9.760119 9.105052 8.620552 6.994988 4.766305 + 41 H 5.923171 5.080228 2.930255 2.807946 5.105835 + 42 H 7.150050 5.971013 4.566400 4.363452 6.038109 + 43 H 6.320787 5.166095 3.766701 4.484611 6.843570 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.282082 0.000000 + 18 N 4.029646 1.977989 0.000000 + 19 C 4.565963 2.966014 1.345569 0.000000 + 20 C 5.957963 4.256521 2.377607 1.393229 0.000000 + 21 C 6.737949 4.731950 2.762619 2.404755 1.388718 + 22 C 6.360342 4.151790 2.387707 2.755192 2.396233 + 23 C 5.065657 2.811860 1.345348 2.335363 2.733889 + 24 C 5.029373 2.813753 2.375561 3.638215 4.205967 + 25 C 6.304059 4.159233 3.681510 4.849226 5.162437 + 26 C 6.633071 4.740229 4.761580 6.025184 6.480464 + 27 C 5.813941 4.263048 4.862471 6.201866 6.922902 + 28 C 4.421690 2.969722 3.939692 5.276322 6.201401 + 29 N 3.950651 1.981499 2.600308 3.941421 4.862911 + 30 C 4.005754 3.190331 2.426505 1.493243 2.526917 + 31 H 6.572736 5.113472 3.356248 2.148870 1.090792 + 32 H 7.814449 5.818948 3.850810 3.395305 2.154489 + 33 H 7.221509 4.958227 3.369497 3.843323 3.390301 + 34 H 7.188569 4.966102 4.093696 5.070804 5.087181 + 35 H 7.706691 5.830996 5.760443 6.981146 7.313763 + 36 H 6.402039 5.121143 5.906861 7.250872 8.007263 + 37 C 3.810452 3.194475 4.740662 5.992147 7.107908 + 38 H 3.340672 2.863436 2.643525 2.148189 3.328399 + 39 H 3.697357 3.187858 2.824622 2.146974 3.178676 + 40 H 4.936619 4.270023 3.336489 2.149097 2.652397 + 41 H 3.487501 3.118391 4.764934 5.937852 7.092195 + 42 H 3.148491 2.923665 4.641127 5.797710 7.004791 + 43 H 4.733864 4.288086 5.787091 7.060494 8.141397 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389804 0.000000 + 23 C 2.391136 1.389968 0.000000 + 24 C 3.776501 2.527992 1.475819 0.000000 + 25 C 4.408429 3.024040 2.530516 1.394905 0.000000 + 26 C 5.790098 4.408619 3.777821 2.393791 1.389097 + 27 C 6.480668 5.161837 4.205800 2.733416 2.396785 + 28 C 6.024338 4.847134 3.636977 2.333728 2.759071 + 29 N 4.760484 3.679039 2.375517 1.345409 2.393794 + 30 C 3.790811 4.247319 3.679895 4.789742 6.103596 + 31 H 2.163913 3.394961 3.824142 5.294750 6.242065 + 32 H 1.088218 2.155857 3.384882 4.676363 5.096658 + 33 H 2.159159 1.088399 2.157906 2.779593 2.737913 + 34 H 4.090503 2.740663 2.784412 2.164937 1.089670 + 35 H 6.486504 5.100889 4.681425 3.391978 2.158444 + 36 H 7.569012 6.242436 5.295114 3.824056 3.394816 + 37 C 7.156102 6.100974 4.788008 3.676788 4.248855 + 38 H 4.475631 4.723443 3.939558 4.821916 6.156626 + 39 H 4.375183 4.748622 4.086332 5.071663 6.423666 + 40 H 4.030614 4.780618 4.470368 5.701511 6.955995 + 41 H 7.234539 6.268838 4.951953 4.006265 4.723260 + 42 H 7.211039 6.273095 4.911956 3.993078 4.740586 + 43 H 8.108074 6.980001 5.720244 4.480934 4.786577 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391144 0.000000 + 28 C 2.410962 1.396927 0.000000 + 29 N 2.768533 2.379847 1.344431 0.000000 + 30 C 7.156512 7.107161 5.990803 4.742007 0.000000 + 31 H 7.567746 8.006555 7.249920 5.906825 2.739434 + 32 H 6.483434 7.311598 6.977886 5.756126 4.677780 + 33 H 4.089830 5.086217 5.068271 4.089832 5.334947 + 34 H 2.158863 3.392099 3.848432 3.376763 6.452268 + 35 H 1.092437 2.161302 3.405909 3.860880 8.171926 + 36 H 2.164664 1.091122 2.153404 3.358967 8.090222 + 37 C 3.793774 2.527366 1.490671 2.423835 6.384096 + 38 H 7.081074 6.889388 5.708968 4.564835 1.106973 + 39 H 7.400012 7.235779 6.046967 4.865681 1.109710 + 40 H 8.079097 8.114314 7.038342 5.770168 1.092202 + 41 H 4.408272 3.231168 2.134962 2.740947 6.220738 + 42 H 4.448001 3.281058 2.144096 2.700434 6.003971 + 43 H 4.026882 2.640866 2.150723 3.348207 7.475790 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.502432 0.000000 + 33 H 4.307919 2.497068 0.000000 + 34 H 6.117399 4.577177 2.096913 0.000000 + 35 H 8.388197 7.058554 4.581231 2.497588 0.000000 + 36 H 9.088764 8.387503 6.117803 4.308530 2.506241 + 37 C 8.090968 8.169433 6.448944 5.337755 4.685037 + 38 H 3.634721 5.417686 5.782445 6.621579 8.117940 + 39 H 3.380927 5.262413 5.812983 6.853071 8.442740 + 40 H 2.417803 4.735688 5.855760 7.190927 9.061853 + 41 H 8.031654 8.258491 6.689122 5.787169 5.325498 + 42 H 7.929790 8.259109 6.743398 5.802535 5.374295 + 43 H 9.142876 9.091974 7.215586 5.863251 4.730438 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.742364 0.000000 + 38 H 7.812324 5.948435 0.000000 + 39 H 8.177547 6.292553 1.768224 0.000000 + 40 H 9.114755 7.459881 1.793688 1.795353 0.000000 + 41 H 3.483216 1.102533 5.880262 5.940882 7.310491 + 42 H 3.554499 1.100897 5.404017 5.984103 7.046055 + 43 H 2.394108 1.097891 7.013361 7.386211 8.548084 + 41 42 43 + 41 H 0.000000 + 42 H 1.752651 0.000000 + 43 H 1.795282 1.798526 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1690050 0.1355282 0.1264114 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3594.1057268579 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3594.0348683072 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24437 LenP2D= 63496. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.003428 0.003152 -0.004133 + Rot= 0.999998 -0.001631 0.000651 -0.000117 Ang= -0.20 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7852 S= 0.5174 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25529885 A.U. after 22 cycles + NFock= 22 Conv=0.32D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7847 S= 0.5172 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7847, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10437385D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10327121D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.97164873D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24437 LenP2D= 63496. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000777234 -0.000055855 -0.000265020 + 2 6 0.002534992 0.001006849 -0.000099710 + 3 6 -0.001965387 -0.000580051 -0.000616982 + 4 6 0.000909195 -0.000440817 0.000668118 + 5 6 -0.000151329 0.000073429 -0.000375096 + 6 6 0.001846337 0.000564527 0.000415857 + 7 1 0.000015945 -0.000077810 -0.000047880 + 8 1 -0.000191602 -0.000157451 0.000024040 + 9 6 0.004579743 -0.000807597 0.002279016 + 10 1 -0.002540719 0.005854491 -0.004617988 + 11 1 -0.001656406 0.000697412 0.004948964 + 12 1 -0.001151253 -0.005029773 -0.002664778 + 13 1 0.000044074 -0.000008927 0.000066268 + 14 1 -0.001173574 -0.000806827 0.000264537 + 15 53 -0.000410354 0.000135955 -0.000162731 + 16 35 -0.000271208 -0.000314681 0.000141068 + 17 28 0.000147108 0.000174506 -0.000548616 + 18 7 -0.002021181 -0.000998997 0.000880034 + 19 6 -0.001763967 -0.003195563 0.004132344 + 20 6 -0.001053713 0.001245753 -0.001644348 + 21 6 0.001306104 -0.000395772 0.000734385 + 22 6 0.000639939 0.001700106 -0.002443247 + 23 6 0.000130527 -0.001683427 0.002191480 + 24 6 0.000164680 -0.000200769 0.000142010 + 25 6 -0.000042879 -0.000023379 -0.000167466 + 26 6 0.000149719 -0.000039168 0.000027528 + 27 6 0.000106005 -0.000015683 -0.000128434 + 28 6 -0.000026494 0.000021461 0.000010709 + 29 7 -0.000147431 0.000290009 -0.000061869 + 30 6 0.001532103 -0.006551214 0.004403196 + 31 1 -0.000016106 0.000219703 -0.000370522 + 32 1 0.000759076 0.001819879 -0.001950360 + 33 1 0.000824217 0.000536560 -0.000440364 + 34 1 0.000067253 0.000013987 -0.000011038 + 35 1 -0.000126433 0.000034300 0.000048172 + 36 1 0.000031646 0.000026541 0.000050114 + 37 6 -0.000493046 -0.000729609 -0.000605980 + 38 1 0.000724175 0.000048685 -0.004244340 + 39 1 0.001435190 0.004919233 0.001593902 + 40 1 -0.002451538 0.001990061 -0.002130370 + 41 1 0.000521363 0.000662500 0.000744559 + 42 1 0.000183196 0.000049303 0.000039046 + 43 1 -0.000220735 0.000028121 -0.000208210 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006551214 RMS 0.001695503 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 30 Step number 1 out of a maximum of 40 + Point Number: 30 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26926 + NET REACTION COORDINATE UP TO THIS POINT = 8.45540 + # OF POINTS ALONG THE PATH = 30 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.065238 -1.771629 -1.439699 + 2 6 0 -0.275056 -0.856255 -2.138113 + 3 6 0 1.107648 -0.910856 -2.011970 + 4 6 0 1.733870 -1.865406 -1.198761 + 5 6 0 0.916777 -2.755763 -0.494052 + 6 6 0 -0.472863 -2.715867 -0.603369 + 7 1 0 -0.740066 -0.111878 -2.787998 + 8 1 0 1.713503 -0.201886 -2.576195 + 9 6 0 3.230198 -1.933929 -1.113863 + 10 1 0 3.559188 -2.762885 -0.486733 + 11 1 0 3.670825 -2.073141 -2.108532 + 12 1 0 3.652072 -1.009302 -0.703474 + 13 1 0 1.374640 -3.510843 0.150504 + 14 1 0 -1.093785 -3.422266 -0.046030 + 15 53 0 -3.129027 -1.776110 -1.691259 + 16 35 0 -3.368294 -1.187889 2.624054 + 17 28 0 -1.806925 0.031544 1.482121 + 18 7 0 -1.631252 1.512185 0.188823 + 19 6 0 -2.655172 2.136897 -0.419189 + 20 6 0 -2.412627 3.083964 -1.423022 + 21 6 0 -1.103697 3.391343 -1.779472 + 22 6 0 -0.055401 2.755636 -1.125399 + 23 6 0 -0.357656 1.818923 -0.135089 + 24 6 0 0.664774 1.087612 0.636965 + 25 6 0 2.029822 1.367184 0.573629 + 26 6 0 2.896868 0.625631 1.366036 + 27 6 0 2.380401 -0.379467 2.177516 + 28 6 0 1.003321 -0.612263 2.199566 + 29 7 0 0.174765 0.131395 1.446327 + 30 6 0 -4.034141 1.771004 0.011711 + 31 1 0 -3.255758 3.575491 -1.912268 + 32 1 0 -0.900397 4.127459 -2.560408 + 33 1 0 0.981080 2.979729 -1.385102 + 34 1 0 2.406567 2.162134 -0.069443 + 35 1 0 3.969437 0.830348 1.352089 + 36 1 0 3.034745 -0.983817 2.806649 + 37 6 0 0.389754 -1.672824 3.048695 + 38 1 0 -4.099234 1.731201 1.107567 + 39 1 0 -4.280401 0.760019 -0.345891 + 40 1 0 -4.780682 2.477988 -0.394089 + 41 1 0 -0.129688 -2.409893 2.418106 + 42 1 0 -0.388128 -1.248690 3.701941 + 43 1 0 1.145231 -2.184829 3.657123 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396453 0.000000 + 3 C 2.406213 1.389518 0.000000 + 4 C 2.811023 2.436503 1.401652 0.000000 + 5 C 2.406481 2.780563 2.396704 1.398925 0.000000 + 6 C 1.393535 2.419240 2.782128 2.438738 1.394503 + 7 H 2.162966 1.092100 2.157459 3.423579 3.872653 + 8 H 3.387790 2.138803 1.089976 2.159869 3.390041 + 9 C 4.310833 3.807528 2.521605 1.500300 2.532093 + 10 H 4.824526 4.589523 3.430220 2.155050 2.642431 + 11 H 4.792551 4.129366 2.816045 2.150031 3.264552 + 12 H 4.834893 4.183772 2.862857 2.158176 3.252050 + 13 H 3.392140 3.873771 3.392272 2.158014 1.093269 + 14 H 2.160493 3.410505 3.875359 3.427569 2.165019 + 15 I 2.079068 3.031660 4.336004 4.888588 4.331461 + 16 Br 4.707324 5.688263 6.450079 6.411320 5.526540 + 17 Ni 3.512629 4.030000 4.646668 4.829366 4.369541 + 18 N 3.708893 3.586559 4.268043 4.965637 5.017385 + 19 C 4.341188 4.192686 5.097506 5.990814 6.058263 + 20 C 5.039099 4.539371 5.357031 6.460649 6.786039 + 21 C 5.174283 4.342506 4.842831 6.001868 6.597085 + 22 C 4.649160 3.757605 3.947386 4.955895 5.631985 + 23 C 3.885195 3.342978 3.622360 4.368083 4.762435 + 24 C 3.934556 3.516099 3.347666 3.637742 4.014254 + 25 C 4.846136 4.196389 3.567239 3.698458 4.401989 + 26 C 5.414545 4.953397 4.119834 3.759789 4.337570 + 27 C 5.186018 5.089541 4.410677 3.745032 3.863451 + 28 C 4.343653 4.528713 4.223397 3.694955 3.443496 + 29 N 3.672636 3.745130 3.730466 3.662583 3.556872 + 30 C 4.844711 5.065072 6.142121 6.925219 6.727481 + 31 H 5.797706 5.345649 6.259118 7.416794 7.714024 + 32 H 6.006864 5.040515 5.451390 6.686395 7.412874 + 33 H 5.173568 4.106053 3.942795 4.906806 5.804651 + 34 H 5.422686 4.536647 3.860553 4.236621 5.156111 + 35 H 6.317620 5.748204 4.747475 4.332630 5.058376 + 36 H 5.954996 5.951615 5.190195 4.302649 4.303512 + 37 C 4.719369 5.292611 5.167814 4.459217 3.741867 + 38 H 5.288054 5.643909 6.619939 7.230479 6.917976 + 39 H 4.235910 4.676237 5.882067 6.617530 6.276411 + 40 H 5.740825 5.870218 6.983855 7.870956 7.737130 + 41 H 4.020608 4.816020 4.837735 4.105002 3.113740 + 42 H 5.212332 5.854317 5.916102 5.375881 4.645472 + 43 H 5.570861 6.112862 5.810597 4.901850 4.196476 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.409510 0.000000 + 8 H 3.871993 2.464338 0.000000 + 9 C 3.818990 4.678204 2.727407 0.000000 + 10 H 4.034012 5.550427 3.785646 1.090273 0.000000 + 11 H 4.455195 4.874853 2.747984 1.096767 1.765911 + 12 H 4.465140 4.943833 2.813726 1.096053 1.769367 + 13 H 2.147924 4.965857 4.301036 2.743788 2.395363 + 14 H 1.093239 4.313024 4.965223 4.695981 4.720081 + 15 I 3.020241 3.111212 5.168306 6.387333 6.867083 + 16 Br 4.597227 6.111930 7.337537 7.620281 7.755490 + 17 Ni 3.698277 4.403711 5.377530 5.997901 6.362420 + 18 N 4.454868 3.506174 4.665913 6.099703 6.758200 + 19 C 5.324069 3.786275 5.404433 7.189699 7.913956 + 20 C 6.170296 3.856686 5.399219 7.557532 8.409807 + 21 C 6.251334 3.663592 4.634941 6.898130 7.828678 + 22 C 5.512180 3.384618 3.739086 5.726020 6.627762 + 23 C 4.560359 3.303355 3.785811 5.283425 6.038069 + 24 C 4.159218 3.891365 3.617601 4.333187 4.946378 + 25 C 4.931537 4.600048 3.533190 3.896906 4.529989 + 26 C 5.138020 5.570207 4.198372 3.579435 3.918349 + 27 C 4.618788 5.870711 4.803546 3.737871 3.764099 + 28 C 3.802724 5.307125 4.845684 4.205305 4.286471 + 29 N 3.567573 4.338849 4.319661 4.489522 4.854678 + 30 C 5.761339 4.715352 6.604919 8.231893 8.857948 + 31 H 7.002778 4.548879 6.277175 8.547443 9.415448 + 32 H 7.130491 4.248469 5.057267 7.476278 8.465511 + 33 H 5.929997 3.806376 3.475316 5.410742 6.358563 + 34 H 5.689559 4.739512 3.514646 4.306613 5.075281 + 35 H 6.011113 6.340940 4.646091 3.777383 4.057203 + 36 H 5.189560 6.805112 5.597509 4.038729 3.779747 + 37 C 3.894819 6.146546 5.962831 5.046106 4.871632 + 38 H 5.987845 5.464099 7.148065 8.490494 9.021643 + 39 H 5.161921 4.388401 6.467333 8.015999 8.595921 + 40 H 6.751091 5.363281 7.356476 9.173727 9.850318 + 41 H 3.056256 5.723369 5.763305 4.897977 4.708556 + 42 H 4.549229 6.598145 6.702809 6.062491 5.951394 + 43 H 4.588247 7.027877 6.565763 5.212709 4.830412 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.762468 0.000000 + 13 H 3.527420 3.489081 0.000000 + 14 H 5.364286 5.364493 2.477820 0.000000 + 15 I 6.819115 6.895435 5.165695 3.091734 0.000000 + 16 Br 8.528202 7.771092 5.831809 4.158748 4.361786 + 17 Ni 6.879551 5.971669 4.944094 3.843517 3.884058 + 18 N 6.800325 5.921790 5.853859 4.969189 4.073195 + 19 C 7.784378 7.054128 6.961387 5.786318 4.141778 + 20 C 8.004626 7.352084 7.766006 6.779859 4.919909 + 21 C 7.263947 6.568165 7.583346 7.030660 5.550884 + 22 C 6.178058 5.300767 6.552992 6.356867 5.504916 + 23 C 5.938964 4.939618 5.611490 5.293381 4.798586 + 24 C 5.154072 3.888158 4.678284 4.888559 5.292868 + 25 C 4.660763 3.148074 4.939985 5.751498 6.451646 + 26 C 4.467102 2.743394 4.572211 5.857022 7.171250 + 27 C 4.785805 3.211532 3.863399 5.125695 6.875451 + 28 C 5.273466 3.949830 3.569076 4.163733 5.793907 + 29 N 5.451554 4.244349 4.047809 4.057691 4.939440 + 30 C 8.867885 8.204844 7.561222 5.968172 4.037494 + 31 H 8.939973 8.378522 8.712735 7.558147 5.357662 + 32 H 7.716716 7.110520 8.418343 7.959765 6.369800 + 33 H 5.769712 4.848833 6.681355 6.861758 6.293228 + 34 H 4.867626 3.465730 5.770262 6.590792 6.984472 + 35 H 4.527175 2.776755 5.198338 6.758378 8.151305 + 36 H 5.074468 3.564086 4.024540 5.579299 7.671440 + 37 C 6.125575 5.016149 3.570410 3.852111 5.904207 + 38 H 9.229850 8.418609 7.639260 6.076326 4.590856 + 39 H 8.622975 8.135263 7.103955 5.266494 3.093159 + 40 H 9.750900 9.130621 8.605270 6.966158 4.744256 + 41 H 5.920114 5.099767 2.935492 2.833081 5.126850 + 42 H 7.135574 5.982325 4.564800 4.389724 6.072669 + 43 H 6.295544 5.165358 3.755971 4.500865 6.858682 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.286679 0.000000 + 18 N 4.029648 1.973772 0.000000 + 19 C 4.563341 2.960915 1.344752 0.000000 + 20 C 5.961615 4.257229 2.383083 1.401230 0.000000 + 21 C 6.744539 4.735057 2.771955 2.414762 1.390983 + 22 C 6.370640 4.157845 2.399304 2.764124 2.398519 + 23 C 5.071265 2.812556 1.349465 2.336751 2.735326 + 24 C 5.039053 2.817598 2.377568 3.638475 4.207061 + 25 C 6.314452 4.162922 3.684096 4.850496 5.164233 + 26 C 6.642569 4.742582 4.761899 6.024625 6.481742 + 27 C 5.822408 4.264528 4.860721 6.199352 6.923319 + 28 C 4.429736 2.970976 3.936666 5.272602 6.201124 + 29 N 3.959901 1.984526 2.597998 3.938367 4.862656 + 30 C 4.002841 3.185642 2.423269 1.490338 2.532120 + 31 H 6.578805 5.116694 3.363159 2.158597 1.091710 + 32 H 7.824455 5.825835 3.864206 3.409750 2.160872 + 33 H 7.235981 4.968474 3.384554 3.855604 3.395519 + 34 H 7.199070 4.969937 4.097941 5.073870 5.089850 + 35 H 7.715793 5.832782 5.760712 6.980683 7.315105 + 36 H 6.408892 5.121240 5.903776 7.247072 8.006923 + 37 C 3.812927 3.191304 4.733668 5.984294 7.104691 + 38 H 3.369732 2.878160 2.642535 2.140301 3.328437 + 39 H 3.666996 3.160758 2.805292 2.131322 3.170096 + 40 H 4.954057 4.283513 3.345366 2.152850 2.652093 + 41 H 3.467604 3.106413 4.754691 5.924661 7.081563 + 42 H 3.169689 2.929093 4.637865 5.795292 7.009689 + 43 H 4.736352 4.284643 5.779781 7.052425 8.137961 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389554 0.000000 + 23 C 2.394385 1.396246 0.000000 + 24 C 3.778073 2.531182 1.475210 0.000000 + 25 C 4.410583 3.026987 2.531086 1.394822 0.000000 + 26 C 5.792056 4.411356 3.777466 2.393160 1.389093 + 27 C 6.481952 5.164421 4.204523 2.732946 2.397113 + 28 C 6.025042 4.849642 3.635043 2.333647 2.759635 + 29 N 4.761041 3.681493 2.373205 1.345186 2.393745 + 30 C 3.797543 4.253574 3.679727 4.789339 6.103316 + 31 H 2.164004 3.396117 3.826604 5.297047 6.244490 + 32 H 1.092273 2.157584 3.392062 4.681200 5.101714 + 33 H 2.161308 1.091768 2.168459 2.787277 2.745320 + 34 H 4.093544 2.743824 2.786221 2.165053 1.089690 + 35 H 6.488610 5.103332 4.681101 3.390927 2.157846 + 36 H 7.569758 6.244479 5.293161 3.822971 3.394622 + 37 C 7.154536 6.101843 4.784078 3.675878 4.249403 + 38 H 4.479320 4.731616 3.943513 4.830263 6.163029 + 39 H 4.366974 4.737166 4.068617 5.052532 6.405707 + 40 H 4.034070 4.789591 4.479354 5.713948 6.968022 + 41 H 7.226526 6.264553 4.945063 4.004518 4.725663 + 42 H 7.217191 6.280808 4.912635 3.995120 4.740846 + 43 H 8.106043 6.980131 5.715730 4.478957 4.786150 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391207 0.000000 + 28 C 2.410948 1.396792 0.000000 + 29 N 2.767772 2.379169 1.344210 0.000000 + 30 C 7.154367 7.103632 5.986877 4.739339 0.000000 + 31 H 7.569925 8.008390 7.251498 5.908507 2.750228 + 32 H 6.488374 7.316006 6.981867 5.760072 4.689247 + 33 H 4.096435 5.092596 5.074716 4.096357 5.344581 + 34 H 2.159130 3.392528 3.848998 3.376744 6.453083 + 35 H 1.092020 2.161022 3.405464 3.859657 8.169376 + 36 H 2.164416 1.090511 2.152507 3.357627 8.085163 + 37 C 3.794714 2.528715 1.490729 2.422604 6.376054 + 38 H 7.087633 6.898216 5.720171 4.576156 1.098509 + 39 H 7.379834 7.213342 6.023308 4.843111 1.100278 + 40 H 8.091603 8.127688 7.052049 5.783605 1.105361 + 41 H 4.413762 3.237447 2.136105 2.737734 6.206076 + 42 H 4.445304 3.277831 2.144365 2.703568 6.002480 + 43 H 4.026909 2.640874 2.148854 3.345790 7.467498 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.504492 0.000000 + 33 H 4.310874 2.497716 0.000000 + 34 H 6.120090 4.582948 2.105096 0.000000 + 35 H 8.390189 7.063558 4.587191 2.497393 0.000000 + 36 H 9.089879 8.391412 6.123562 4.308541 2.506110 + 37 C 8.089854 8.171280 6.454027 5.338279 4.685986 + 38 H 3.637618 5.424819 5.794982 6.625443 8.122485 + 39 H 3.380874 5.260054 5.804331 6.837974 8.423058 + 40 H 2.415528 4.740286 5.867858 7.201507 9.073501 + 41 H 8.021800 8.253276 6.689261 5.789985 5.332764 + 42 H 7.938223 8.269367 6.755166 5.802361 5.369597 + 43 H 9.141559 9.093254 7.219670 5.862965 4.730815 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.743956 0.000000 + 38 H 7.819965 5.958723 0.000000 + 39 H 8.154192 6.265165 1.757429 0.000000 + 40 H 9.127416 7.470971 1.810258 1.789977 0.000000 + 41 H 3.492606 1.100334 5.884171 5.909013 7.309689 + 42 H 3.547924 1.100782 5.420594 5.964030 7.068248 + 43 H 2.394995 1.096849 7.024239 7.357563 8.559826 + 41 42 43 + 41 H 0.000000 + 42 H 1.750262 0.000000 + 43 H 1.791992 1.797096 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1691564 0.1358953 0.1261718 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3593.9825154266 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3593.9115798578 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24445 LenP2D= 63495. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.22D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.001380 0.004480 0.000313 + Rot= 0.999996 -0.002514 0.000915 -0.000198 Ang= -0.31 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7847 S= 0.5172 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 4 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25555533 A.U. after 24 cycles + NFock= 24 Conv=0.54D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7845 S= 0.5171 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7845, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10366128D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10395178D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.97112532D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24445 LenP2D= 63495. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000056689 0.000339477 -0.000264853 + 2 6 -0.002189014 -0.000511444 -0.000499579 + 3 6 0.000048890 -0.001568318 0.001325768 + 4 6 -0.000669802 0.000116976 0.000070079 + 5 6 0.000191230 0.000245753 -0.000056065 + 6 6 -0.000015798 -0.000722447 0.000790610 + 7 1 0.000225251 -0.000249454 0.000263007 + 8 1 0.001992896 0.001830117 -0.000979845 + 9 6 -0.003906492 0.001330950 -0.002698119 + 10 1 0.001533502 -0.004064387 0.003832481 + 11 1 0.001271631 -0.000537352 -0.002908887 + 12 1 0.000716215 0.002774065 0.001521257 + 13 1 0.000265863 0.000032944 0.000284360 + 14 1 0.000886639 0.000778931 -0.000558227 + 15 53 -0.000433439 0.000559928 -0.000276768 + 16 35 0.000373041 0.000170281 -0.000334998 + 17 28 0.000045092 -0.000441699 0.000219706 + 18 7 0.001901645 0.001044363 -0.001060299 + 19 6 0.001164558 0.001388663 -0.002273118 + 20 6 -0.000453006 -0.001309403 0.002258574 + 21 6 -0.000278333 0.000151009 -0.000752206 + 22 6 0.000367194 -0.001248211 0.001799443 + 23 6 -0.000474296 0.000783133 -0.000957462 + 24 6 -0.000621193 -0.000060952 0.000292296 + 25 6 0.000097633 0.000029583 0.000030019 + 26 6 -0.000160562 0.000000894 0.000012096 + 27 6 -0.000072775 0.000154668 -0.000078151 + 28 6 -0.000467963 0.000182274 -0.000075641 + 29 7 -0.000312570 -0.000113731 0.000052496 + 30 6 -0.003233906 0.003518909 -0.003625993 + 31 1 0.000142173 -0.000258462 0.000365080 + 32 1 -0.000140227 -0.000133366 -0.000083835 + 33 1 -0.001312100 -0.000326624 0.000440029 + 34 1 0.000039956 -0.000046002 -0.000065791 + 35 1 0.000175715 0.000001821 -0.000003316 + 36 1 0.000362986 -0.000300848 0.000153406 + 37 6 0.000127499 0.000195319 0.000073522 + 38 1 -0.000587137 0.000545597 0.000854718 + 39 1 -0.000036894 -0.001063271 0.000128980 + 40 1 0.003149695 -0.002999007 0.002697486 + 41 1 -0.000064721 -0.000091818 -0.000329718 + 42 1 0.000183190 0.000174644 0.000088639 + 43 1 0.000224425 -0.000303504 0.000328818 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004064387 RMS 0.001241909 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 31 Step number 1 out of a maximum of 40 + Point Number: 31 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26368 + NET REACTION COORDINATE UP TO THIS POINT = 8.71908 + # OF POINTS ALONG THE PATH = 31 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.063410 -1.755233 -1.457834 + 2 6 0 -0.268283 -0.847138 -2.156797 + 3 6 0 1.115648 -0.905695 -2.022104 + 4 6 0 1.733214 -1.860301 -1.203641 + 5 6 0 0.913513 -2.740632 -0.493841 + 6 6 0 -0.475481 -2.695198 -0.609191 + 7 1 0 -0.725739 -0.099289 -2.806369 + 8 1 0 1.738083 -0.190568 -2.575671 + 9 6 0 3.227537 -1.938364 -1.115235 + 10 1 0 3.549749 -2.756922 -0.446806 + 11 1 0 3.678789 -2.110031 -2.108747 + 12 1 0 3.652184 -1.000702 -0.721952 + 13 1 0 1.369734 -3.490031 0.161077 + 14 1 0 -1.099963 -3.395014 -0.051008 + 15 53 0 -3.129157 -1.737853 -1.724647 + 16 35 0 -3.363704 -1.211213 2.605704 + 17 28 0 -1.805378 0.024144 1.481036 + 18 7 0 -1.630425 1.509056 0.190147 + 19 6 0 -2.656340 2.132098 -0.415604 + 20 6 0 -2.417826 3.073521 -1.416046 + 21 6 0 -1.108770 3.372414 -1.790373 + 22 6 0 -0.060467 2.742910 -1.128351 + 23 6 0 -0.360409 1.814816 -0.131564 + 24 6 0 0.661270 1.086258 0.644134 + 25 6 0 2.026900 1.364916 0.577239 + 26 6 0 2.895718 0.623907 1.368375 + 27 6 0 2.380640 -0.380471 2.181606 + 28 6 0 1.002739 -0.611782 2.207166 + 29 7 0 0.171944 0.131004 1.454978 + 30 6 0 -4.035966 1.773573 0.019605 + 31 1 0 -3.262917 3.561030 -1.904439 + 32 1 0 -0.906433 4.094349 -2.592083 + 33 1 0 0.973796 2.962887 -1.393490 + 34 1 0 2.403174 2.157101 -0.069757 + 35 1 0 3.968848 0.827462 1.351290 + 36 1 0 3.037835 -0.987249 2.807461 + 37 6 0 0.392333 -1.673741 3.056664 + 38 1 0 -4.100033 1.759511 1.119971 + 39 1 0 -4.281837 0.751013 -0.313086 + 40 1 0 -4.777391 2.471701 -0.378045 + 41 1 0 -0.140674 -2.400958 2.424217 + 42 1 0 -0.374227 -1.246311 3.722182 + 43 1 0 1.151181 -2.198975 3.653829 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394780 0.000000 + 3 C 2.405911 1.391703 0.000000 + 4 C 2.810117 2.437415 1.400907 0.000000 + 5 C 2.410087 2.783412 2.396547 1.396678 0.000000 + 6 C 1.396206 2.419368 2.780348 2.434904 1.394516 + 7 H 2.162110 1.091095 2.157793 3.422915 3.874484 + 8 H 3.397955 2.152218 1.097847 2.161133 3.393635 + 9 C 4.308496 3.807412 2.519701 1.498971 2.526751 + 10 H 4.827711 4.598773 3.439979 2.162529 2.636706 + 11 H 4.799794 4.144464 2.833306 2.160288 3.263791 + 12 H 4.831942 4.177610 2.851918 2.157170 3.252646 + 13 H 3.398616 3.878212 3.392585 2.156524 1.094831 + 14 H 2.160875 3.408477 3.871803 3.422105 2.162962 + 15 I 2.082980 3.027330 4.335820 4.891737 4.343228 + 16 Br 4.701027 5.691713 6.447833 6.396171 5.499172 + 17 Ni 3.514777 4.044208 4.654996 4.824962 4.351608 + 18 N 3.700396 3.593776 4.273873 4.960774 4.999931 + 19 C 4.328396 4.196476 5.102638 5.985685 6.040982 + 20 C 5.015282 4.532197 5.356015 6.451266 6.764070 + 21 C 5.138618 4.318020 4.827416 5.983513 6.568101 + 22 C 4.620361 3.740231 3.936287 4.940901 5.605396 + 23 C 3.872784 3.346051 3.626854 4.363381 4.744073 + 24 C 3.932793 3.528074 3.359042 3.639443 4.000462 + 25 C 4.840131 4.199524 3.569683 3.695918 4.386612 + 26 C 5.415022 4.960012 4.123552 3.760050 4.326327 + 27 C 5.195861 5.104538 4.421226 3.750861 3.857569 + 28 C 4.359894 4.551380 4.240974 3.704862 3.440262 + 29 N 3.683540 3.767689 3.749056 3.670302 3.548819 + 30 C 4.844728 5.079398 6.155175 6.927107 6.718558 + 31 H 5.770610 5.335116 6.255982 7.405624 7.690468 + 32 H 5.960602 5.001500 5.423480 6.659832 7.377790 + 33 H 5.139552 4.079422 3.921887 4.886297 5.774350 + 34 H 5.408356 4.529666 3.853583 4.227772 5.136801 + 35 H 6.315466 5.750151 4.745984 4.330104 5.046867 + 36 H 5.966804 5.966063 5.198668 4.307342 4.299499 + 37 C 4.744104 5.319762 5.187192 4.470232 3.743791 + 38 H 5.312210 5.675749 6.646750 7.247687 6.927576 + 39 H 4.236742 4.697017 5.899005 6.617619 6.262261 + 40 H 5.729447 5.874581 6.988393 7.863575 7.718044 + 41 H 4.042118 4.839042 4.856328 4.118874 3.121177 + 42 H 5.250385 5.893467 5.944120 5.392775 4.654688 + 43 H 5.588418 6.132350 5.821516 4.903925 4.189635 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.410127 0.000000 + 8 H 3.878154 2.476282 0.000000 + 9 C 3.813295 4.676594 2.721423 0.000000 + 10 H 4.028977 5.559708 3.794783 1.104833 0.000000 + 11 H 4.455227 4.891792 2.769241 1.104610 1.788062 + 12 H 4.463367 4.931891 2.785027 1.101910 1.780592 + 13 H 2.151718 4.969294 4.302549 2.736435 2.378957 + 14 H 1.091462 4.312060 4.969598 4.688461 4.709951 + 15 I 3.033604 3.103455 5.177679 6.388987 6.875985 + 16 Br 4.569420 6.122562 7.342792 7.603854 7.713811 + 17 Ni 3.678654 4.422974 5.390648 5.993522 6.334690 + 18 N 4.432673 3.519139 4.678175 6.098240 6.740808 + 19 C 5.300605 3.797639 5.419558 7.188752 7.900572 + 20 C 6.140182 3.855240 5.410229 7.555104 8.399133 + 21 C 6.213868 3.637537 4.627753 6.889393 7.815096 + 22 C 5.478575 3.366960 3.732935 5.720618 6.614100 + 23 C 4.536695 3.309357 3.794587 5.284632 6.024078 + 24 C 4.142757 3.903241 3.627252 4.339291 4.929857 + 25 C 4.914677 4.601056 3.527575 3.900982 4.511906 + 26 C 5.127593 5.573729 4.190345 3.583805 3.892640 + 27 C 4.615619 5.882903 4.804230 3.743451 3.731338 + 28 C 3.802319 5.327834 4.857333 4.212825 4.258222 + 29 N 3.559125 4.360957 4.336166 4.497214 4.833888 + 30 C 5.748248 4.738285 6.628194 8.235583 8.847938 + 31 H 6.970499 4.544082 6.287689 8.543546 9.404979 + 32 H 7.086292 4.202995 5.035300 7.460859 8.449834 + 33 H 5.893170 3.776449 3.453398 5.401762 6.344128 + 34 H 5.667667 4.729740 3.497642 4.306441 5.060082 + 35 H 6.000390 6.339096 4.629656 3.779296 4.031948 + 36 H 5.189797 6.816748 5.594834 4.040810 3.739526 + 37 C 3.903200 6.172855 5.977796 5.051054 4.839097 + 38 H 5.997650 5.500649 7.179427 8.506686 9.020650 + 39 H 5.143189 4.425528 6.499638 8.016663 8.582379 + 40 H 6.727310 5.377976 7.373509 9.169024 9.832827 + 41 H 3.065980 5.744476 5.780521 4.907806 4.689211 + 42 H 4.568404 6.637861 6.726024 6.070605 5.921148 + 43 H 4.589728 7.047387 6.571516 5.207988 4.783267 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.776096 0.000000 + 13 H 3.519692 3.490856 0.000000 + 14 H 5.359286 5.363376 2.480608 0.000000 + 15 I 6.828922 6.894591 5.183253 3.108839 0.000000 + 16 Br 8.522361 7.767902 5.794364 4.117236 4.368559 + 17 Ni 6.893282 5.973981 4.916611 3.812534 3.890171 + 18 N 6.824255 5.919187 5.830324 4.938568 4.056483 + 19 C 7.810009 7.050231 6.939032 5.753626 4.112623 + 20 C 8.032294 7.343438 7.740358 6.741071 4.873453 + 21 C 7.285552 6.552278 7.552767 6.987385 5.495554 + 22 C 6.204373 5.288059 6.523623 6.317858 5.463485 + 23 C 5.968986 4.937267 5.587526 5.262677 4.777587 + 24 C 5.186524 3.894503 4.655931 4.864871 5.287161 + 25 C 4.692389 3.150491 4.916866 5.729651 6.442886 + 26 C 4.491992 2.753373 4.550900 5.842247 7.172435 + 27 C 4.804549 3.229885 3.843675 5.117288 6.889062 + 28 C 5.294629 3.968696 3.550421 4.155369 5.813756 + 29 N 5.479082 4.258152 4.027503 4.039623 4.949739 + 30 C 8.895488 8.206958 7.546333 5.944695 4.024281 + 31 H 8.966044 8.368171 8.685924 7.516657 5.303619 + 32 H 7.729955 7.087872 8.383535 7.911074 6.301392 + 33 H 5.793364 4.830607 6.649330 6.820971 6.248267 + 34 H 4.898274 3.457904 5.745554 6.564930 6.965344 + 35 H 4.548060 2.782227 5.178102 6.744523 8.150086 + 36 H 5.083361 3.582507 4.006224 5.575801 7.689942 + 37 C 6.137802 5.035628 3.555088 3.853227 5.938514 + 38 H 9.268659 8.432575 7.641696 6.077889 4.611508 + 39 H 8.647631 8.135377 7.081775 5.232834 3.084741 + 40 H 9.772132 9.123244 8.580213 6.931722 4.717028 + 41 H 5.934702 5.122974 2.930736 2.834629 5.155949 + 42 H 7.153508 6.001886 4.556002 4.402339 6.123660 + 43 H 6.293170 5.180573 3.730135 4.497108 6.889262 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.284593 0.000000 + 18 N 4.029769 1.975339 0.000000 + 19 C 4.561403 2.960549 1.344476 0.000000 + 20 C 5.952151 4.250514 2.376427 1.394291 0.000000 + 21 C 6.739426 4.732683 2.768878 2.413161 1.393946 + 22 C 6.363146 4.152746 2.392823 2.760372 2.397751 + 23 C 5.066486 2.809791 1.345336 2.335090 2.732616 + 24 C 5.032549 2.812978 2.374180 3.636394 4.204092 + 25 C 6.309495 4.159432 3.680576 4.848406 5.162179 + 26 C 6.639203 4.740540 4.760009 6.023501 6.479765 + 27 C 5.819578 4.263480 4.860542 6.199167 6.920869 + 28 C 4.425379 2.969376 3.936988 5.272254 6.197530 + 29 N 3.953040 1.980379 2.597568 3.937339 4.858815 + 30 C 4.006095 3.189327 2.426042 1.490408 2.523754 + 31 H 6.567028 5.108367 3.356027 2.150909 1.091042 + 32 H 7.823310 5.827948 3.866356 3.413160 2.170130 + 33 H 7.227072 4.962149 3.376907 3.850241 3.393501 + 34 H 7.194479 4.966526 4.093585 5.071382 5.088650 + 35 H 7.713370 5.831282 5.758879 6.979764 7.313858 + 36 H 6.408633 5.122405 5.905466 7.248593 8.005754 + 37 C 3.811183 3.193016 4.736947 5.986273 7.102015 + 38 H 3.402174 2.899535 2.650710 2.140342 3.314789 + 39 H 3.634919 3.143256 2.803186 2.135450 3.175704 + 40 H 4.946223 4.275461 3.339598 2.148394 2.647108 + 41 H 3.440400 3.089005 4.743273 5.911155 7.064202 + 42 H 3.191352 2.947030 4.652456 5.808869 7.017024 + 43 H 4.739032 4.290050 5.786529 7.058024 8.138836 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390499 0.000000 + 23 C 2.395370 1.394599 0.000000 + 24 C 3.779732 2.531226 1.475241 0.000000 + 25 C 4.412262 3.027376 2.530624 1.395374 0.000000 + 26 C 5.793781 4.411671 3.777625 2.393961 1.389186 + 27 C 6.483575 5.164332 4.205163 2.733376 2.396978 + 28 C 6.025994 4.848715 3.635411 2.333026 2.759149 + 29 N 4.762275 3.680985 2.373971 1.345146 2.394541 + 30 C 3.794838 4.249942 3.678896 4.788160 6.102156 + 31 H 2.165395 3.395190 3.823205 5.293294 6.242099 + 32 H 1.097666 2.164384 3.398318 4.688220 5.108703 + 33 H 2.159238 1.090133 2.165785 2.787709 2.747055 + 34 H 4.095272 2.744690 2.785386 2.165774 1.089837 + 35 H 6.490687 5.104208 4.681473 3.392214 2.158512 + 36 H 7.572388 6.245332 5.295045 3.824588 3.395373 + 37 C 7.156169 6.101326 4.785546 3.675625 4.248858 + 38 H 4.474284 4.726533 3.943879 4.832153 6.163568 + 39 H 4.372925 4.738382 4.067213 5.046084 6.400758 + 40 H 4.032956 4.783919 4.472357 5.704677 6.959591 + 41 H 7.213307 6.251923 4.934881 3.996559 4.721388 + 42 H 7.229138 6.288083 4.921590 3.998438 4.740736 + 43 H 8.110924 6.982805 5.720545 4.482302 4.788905 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391196 0.000000 + 28 C 2.411196 1.397415 0.000000 + 29 N 2.769368 2.380743 1.344522 0.000000 + 30 C 7.154660 7.105420 5.988647 4.739708 0.000000 + 31 H 7.567482 8.005056 7.246618 5.903306 2.737618 + 32 H 6.495041 7.322361 6.987518 5.766256 4.690511 + 33 H 4.097866 5.092992 5.073836 4.095888 5.339384 + 34 H 2.159053 3.392406 3.848677 3.377614 6.451172 + 35 H 1.092398 2.161234 3.406134 3.861643 8.169796 + 36 H 2.164945 1.091686 2.154749 3.360511 8.089064 + 37 C 3.794264 2.528169 1.490637 2.423030 6.381030 + 38 H 7.091674 6.906932 5.730908 4.584108 1.102319 + 39 H 7.372975 7.203634 6.011291 4.831834 1.103071 + 40 H 8.083373 8.119366 7.042803 5.773625 1.093260 + 41 H 4.414101 3.240100 2.134398 2.729100 6.195335 + 42 H 4.441921 3.272972 2.143347 2.708415 6.019727 + 43 H 4.029314 2.643098 2.152685 3.350023 7.476311 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.512031 0.000000 + 33 H 4.309127 2.500419 0.000000 + 34 H 6.118959 4.590050 2.108241 0.000000 + 35 H 8.388717 7.070439 4.589574 2.497728 0.000000 + 36 H 9.087811 8.398510 6.124689 4.309073 2.506071 + 37 C 8.085556 8.177163 6.452928 5.337915 4.685699 + 38 H 3.618465 5.424933 5.788725 6.623084 8.125827 + 39 H 3.386266 5.269257 5.803562 6.835617 8.417231 + 40 H 2.410425 4.745447 5.860763 7.194062 9.065915 + 41 H 8.001935 8.242492 6.677406 5.785064 5.334982 + 42 H 7.944427 8.287089 6.760518 5.803100 5.365069 + 43 H 9.140911 9.102260 7.221614 5.865832 4.732891 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.744459 0.000000 + 38 H 7.832080 5.976567 0.000000 + 39 H 8.144751 6.251601 1.761753 0.000000 + 40 H 9.120830 7.463776 1.791669 1.791803 0.000000 + 41 H 3.499767 1.101332 5.889574 5.880219 7.286605 + 42 H 3.542033 1.101465 5.448678 5.961720 7.072716 + 43 H 2.396682 1.099239 7.047361 7.345511 8.556821 + 41 42 43 + 41 H 0.000000 + 42 H 1.752847 0.000000 + 43 H 1.794891 1.799753 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1694462 0.1364056 0.1260094 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3595.6184060006 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3595.5473862390 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24451 LenP2D= 63526. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.22D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.001519 0.007411 -0.008198 + Rot= 0.999995 -0.002989 0.000992 0.000301 Ang= -0.36 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7845 S= 0.5171 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25571151 A.U. after 22 cycles + NFock= 22 Conv=0.71D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7848 S= 0.5173 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7848, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10359169D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10318986D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.97219071D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24451 LenP2D= 63526. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000230626 -0.001038284 0.001063512 + 2 6 0.001154167 0.000444550 -0.000254004 + 3 6 0.001711808 0.001979152 -0.000917407 + 4 6 0.000635116 0.000686362 -0.000873957 + 5 6 -0.001323525 -0.001037745 0.000702363 + 6 6 -0.001185835 0.000374307 -0.000803976 + 7 1 -0.000155855 0.000016671 -0.000291728 + 8 1 -0.001757116 -0.001742412 0.000878941 + 9 6 0.002590676 -0.002265297 0.001480579 + 10 1 -0.000966075 0.002783386 -0.002532072 + 11 1 -0.000899420 -0.000020897 0.001938640 + 12 1 -0.000162339 -0.000340775 -0.000451696 + 13 1 -0.000567178 0.000541007 -0.000477652 + 14 1 0.000033706 0.000156833 0.000199362 + 15 53 0.000964749 -0.000184419 0.000272472 + 16 35 0.000124598 -0.000048944 -0.000205228 + 17 28 -0.000324735 -0.000242799 0.000212856 + 18 7 -0.000989989 -0.000982369 0.001233309 + 19 6 -0.000232781 -0.000325661 0.000795578 + 20 6 0.002175331 0.002061269 -0.003581226 + 21 6 -0.000548354 0.001033743 -0.000953810 + 22 6 -0.000067857 0.000664717 -0.000897217 + 23 6 0.000841917 0.000297469 -0.000657591 + 24 6 0.000567922 0.000146292 -0.000245871 + 25 6 -0.000225441 -0.000057922 0.000107210 + 26 6 0.000032083 0.000043400 -0.000046540 + 27 6 -0.000157150 -0.000121066 0.000116513 + 28 6 0.000419775 -0.000083690 0.000014980 + 29 7 0.000488093 -0.000022574 0.000111659 + 30 6 0.001444732 -0.002856867 0.003549354 + 31 1 -0.000130291 0.000109231 0.000019928 + 32 1 -0.000884700 -0.002177451 0.003102800 + 33 1 -0.000109449 -0.000199915 0.000180413 + 34 1 -0.000079317 -0.000023381 0.000043648 + 35 1 -0.000086504 -0.000038945 -0.000052281 + 36 1 -0.000273429 0.000180890 -0.000174764 + 37 6 0.000196528 -0.000606903 0.000447228 + 38 1 0.000149324 -0.000272179 -0.001321174 + 39 1 -0.000015119 0.001082650 0.000446190 + 40 1 -0.001836824 0.001448359 -0.001790230 + 41 1 0.000054266 0.000242081 0.000334083 + 42 1 0.000391050 -0.000271772 -0.000145045 + 43 1 -0.000765931 0.000669896 -0.000578150 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003581226 RMS 0.001064977 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 32 Step number 1 out of a maximum of 40 + Point Number: 32 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26583 + NET REACTION COORDINATE UP TO THIS POINT = 8.98490 + # OF POINTS ALONG THE PATH = 32 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.060225 -1.733085 -1.473369 + 2 6 0 -0.253311 -0.831307 -2.171090 + 3 6 0 1.130559 -0.894674 -2.026813 + 4 6 0 1.736242 -1.852426 -1.202046 + 5 6 0 0.901561 -2.728410 -0.497953 + 6 6 0 -0.486129 -2.674593 -0.620227 + 7 1 0 -0.706797 -0.088731 -2.830976 + 8 1 0 1.751211 -0.194678 -2.587543 + 9 6 0 3.231212 -1.940054 -1.103165 + 10 1 0 3.545890 -2.744630 -0.427331 + 11 1 0 3.677038 -2.138711 -2.092249 + 12 1 0 3.659946 -0.990937 -0.736263 + 13 1 0 1.348865 -3.477393 0.161552 + 14 1 0 -1.114022 -3.363855 -0.055532 + 15 53 0 -3.121707 -1.705730 -1.752364 + 16 35 0 -3.358581 -1.234686 2.590974 + 17 28 0 -1.805060 0.017491 1.485365 + 18 7 0 -1.633032 1.503525 0.196731 + 19 6 0 -2.658286 2.123196 -0.415014 + 20 6 0 -2.418988 3.051335 -1.440730 + 21 6 0 -1.113790 3.351714 -1.800019 + 22 6 0 -0.064173 2.725937 -1.137768 + 23 6 0 -0.360890 1.803084 -0.138064 + 24 6 0 0.661645 1.079734 0.642302 + 25 6 0 2.026218 1.360433 0.575956 + 26 6 0 2.895813 0.621662 1.368091 + 27 6 0 2.382019 -0.381747 2.183374 + 28 6 0 1.004785 -0.613612 2.210819 + 29 7 0 0.173718 0.127009 1.457300 + 30 6 0 -4.036689 1.775670 0.045694 + 31 1 0 -3.265828 3.540423 -1.922685 + 32 1 0 -0.917092 4.082373 -2.568761 + 33 1 0 0.966893 2.948845 -1.391875 + 34 1 0 2.401033 2.151492 -0.073103 + 35 1 0 3.968900 0.824809 1.348896 + 36 1 0 3.039692 -0.988173 2.808447 + 37 6 0 0.395400 -1.673432 3.064228 + 38 1 0 -4.097652 1.785242 1.142395 + 39 1 0 -4.285813 0.749034 -0.263609 + 40 1 0 -4.783508 2.465372 -0.384716 + 41 1 0 -0.150196 -2.395687 2.437922 + 42 1 0 -0.360749 -1.242495 3.739592 + 43 1 0 1.153879 -2.199334 3.653628 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396828 0.000000 + 3 C 2.410138 1.392812 0.000000 + 4 C 2.812132 2.437222 1.401564 0.000000 + 5 C 2.406390 2.780668 2.398424 1.399924 0.000000 + 6 C 1.394230 2.420142 2.785727 2.439960 1.394105 + 7 H 2.161460 1.092025 2.161504 3.425271 3.872689 + 8 H 3.392970 2.144023 1.090697 2.160545 3.392357 + 9 C 4.312344 3.809420 2.521644 1.500796 2.532797 + 10 H 4.830498 4.597328 3.437223 2.161257 2.645321 + 11 H 4.794705 4.142844 2.834866 2.154322 3.254657 + 12 H 4.834679 4.171066 2.841230 2.158647 3.268684 + 13 H 3.394009 3.874269 3.392202 2.156381 1.093620 + 14 H 2.161612 3.410309 3.875686 3.423875 2.159190 + 15 I 2.080456 3.027812 4.337615 4.891221 4.336601 + 16 Br 4.695714 5.699357 6.449181 6.381679 5.470054 + 17 Ni 3.517585 4.061779 4.667472 4.822820 4.335819 + 18 N 3.686867 3.600229 4.281698 4.956914 4.981569 + 19 C 4.306369 4.194854 5.104976 5.978033 6.018095 + 20 C 4.973728 4.505384 5.339828 6.431935 6.732037 + 21 C 5.095562 4.286699 4.808363 5.963501 6.536431 + 22 C 4.581225 3.709112 3.914921 4.920065 5.576011 + 23 C 3.844034 3.329382 3.615203 4.346583 4.717811 + 24 C 3.918271 3.521988 3.352960 3.626837 3.982424 + 25 C 4.826563 4.188823 3.558387 3.683455 4.374559 + 26 C 5.410080 4.955189 4.115917 3.751177 4.322285 + 27 C 5.200666 5.109640 4.422095 3.747132 3.858510 + 28 C 4.369294 4.564135 4.248805 3.703693 3.438092 + 29 N 3.683936 3.777028 3.754787 3.664938 3.536409 + 30 C 4.845436 5.101412 6.174664 6.931571 6.705863 + 31 H 5.733799 5.314977 6.245730 7.390727 7.661283 + 32 H 5.919453 4.974234 5.409028 6.643037 7.347279 + 33 H 5.102579 4.047915 3.899047 4.866224 5.747572 + 34 H 5.388041 4.510452 3.835389 4.212816 5.122729 + 35 H 6.308732 5.741087 4.733732 4.319683 5.044282 + 36 H 5.974794 5.971957 5.199353 4.304646 4.304918 + 37 C 4.765730 5.342148 5.202462 4.475600 3.749441 + 38 H 5.333555 5.710033 6.675329 7.263840 6.932239 + 39 H 4.246040 4.732551 5.928554 6.626720 6.249511 + 40 H 5.716208 5.880638 6.997326 7.862478 7.701182 + 41 H 4.070061 4.868358 4.881315 4.135596 3.136282 + 42 H 5.282509 5.925941 5.966272 5.402701 4.664564 + 43 H 5.604083 6.146464 5.828387 4.902761 4.192757 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.409222 0.000000 + 8 H 3.876338 2.472304 0.000000 + 9 C 3.819869 4.681949 2.727658 0.000000 + 10 H 4.037237 5.560275 3.793368 1.096866 0.000000 + 11 H 4.448143 4.895523 2.780897 1.102956 1.776594 + 12 H 4.476394 4.926485 2.775705 1.104198 1.784344 + 13 H 2.150086 4.966287 4.300654 2.739735 2.389695 + 14 H 1.090051 4.312234 4.966318 4.691034 4.715554 + 15 I 3.027657 3.099981 5.169732 6.390301 6.876909 + 16 Br 4.542700 6.143510 7.349056 7.587461 7.685168 + 17 Ni 3.663389 4.455140 5.411161 5.991369 6.318258 + 18 N 4.409023 3.544037 4.699912 6.099904 6.727370 + 19 C 5.270594 3.812847 5.434712 7.188166 7.885916 + 20 C 6.098805 3.837238 5.407619 7.546699 8.378541 + 21 C 6.172702 3.614579 4.626589 6.882402 7.795018 + 22 C 5.441656 3.346980 3.731951 5.712462 6.592751 + 23 C 4.505304 3.309137 3.801575 5.276902 6.002358 + 24 C 4.123874 3.911727 3.639118 4.332256 4.908028 + 25 C 4.901446 4.601808 3.535778 3.894184 4.490827 + 26 C 5.124084 5.578138 4.198044 3.575190 3.870150 + 27 C 4.619913 5.896639 4.816074 3.735075 3.708583 + 28 C 3.805955 5.350207 4.874109 4.207007 4.237722 + 29 N 3.549717 4.383054 4.353473 4.491881 4.813490 + 30 C 5.731908 4.779058 6.657026 8.243110 8.840382 + 31 H 6.931778 4.532591 6.289967 8.539248 9.388155 + 32 H 7.045503 4.184625 5.041167 7.458286 8.432787 + 33 H 5.859161 3.754879 3.453478 5.395537 6.324335 + 34 H 5.650322 4.720494 3.499885 4.300113 5.040653 + 35 H 5.997544 6.337826 4.631744 3.768455 4.009341 + 36 H 5.199157 6.829955 5.604153 4.030318 3.716402 + 37 C 3.918497 6.203188 5.997287 5.047779 4.823280 + 38 H 6.003338 5.549536 7.213995 8.522477 9.022611 + 39 H 5.126987 4.483590 6.537348 8.027559 8.577182 + 40 H 6.703892 5.396962 7.391269 9.173858 9.824703 + 41 H 3.089161 5.778680 5.806470 4.917400 4.689615 + 42 H 4.590712 6.680066 6.752105 6.069684 5.906055 + 43 H 4.602318 7.068724 6.582376 5.197077 4.761648 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.776619 0.000000 + 13 H 3.506005 3.511357 0.000000 + 14 H 5.348219 5.374468 2.475041 0.000000 + 15 I 6.820992 6.894506 5.175701 3.107960 0.000000 + 16 Br 8.499986 7.771077 5.752554 4.071290 4.375223 + 17 Ni 6.892164 5.984885 4.890188 3.779603 3.896915 + 18 N 6.833897 5.925238 5.805385 4.901469 4.039114 + 19 C 7.817499 7.051318 6.910592 5.711541 4.082149 + 20 C 8.032595 7.334145 7.706381 6.691514 4.818776 + 21 C 7.292613 6.540548 7.519917 6.938451 5.441668 + 22 C 6.210675 5.276876 6.493551 6.273673 5.419033 + 23 C 5.971721 4.932699 5.558460 5.222191 4.747616 + 24 C 5.189292 3.895886 4.633659 4.835850 5.273234 + 25 C 4.699843 3.149592 4.902560 5.707782 6.428341 + 26 C 4.494878 2.759109 4.544342 5.830079 7.166907 + 27 C 4.800515 3.244763 3.839036 5.111552 6.894488 + 28 C 5.289920 3.984664 3.538238 4.146026 5.824731 + 29 N 5.477776 4.267940 4.006451 4.016599 4.951839 + 30 C 8.910373 8.216068 7.524114 5.913285 4.023724 + 31 H 8.971326 8.361051 8.653853 7.468974 5.250896 + 32 H 7.748225 7.074306 8.351003 7.861387 6.247318 + 33 H 5.806774 4.817078 6.622354 6.779837 6.205777 + 34 H 4.910293 3.449566 5.731184 6.540257 6.942531 + 35 H 4.550727 2.782135 5.175259 6.734494 8.142368 + 36 H 5.074127 3.598568 4.007639 5.576700 7.699268 + 37 C 6.129835 5.056361 3.548084 3.856006 5.964113 + 38 H 9.290109 8.450850 7.636880 6.070443 4.638856 + 39 H 8.665448 8.147760 7.056419 5.198019 3.097967 + 40 H 9.782335 9.130256 8.556919 6.895895 4.693627 + 41 H 5.936009 5.154218 2.932429 2.843171 5.183090 + 42 H 7.149635 6.021839 4.551914 4.412544 6.164337 + 43 H 6.275755 5.197282 3.723715 4.500817 6.910068 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.281172 0.000000 + 18 N 4.025881 1.974454 0.000000 + 19 C 4.560892 2.961997 1.345128 0.000000 + 20 C 5.958812 4.259477 2.386361 1.403852 0.000000 + 21 C 6.734610 4.731664 2.769914 2.411009 1.386671 + 22 C 6.359494 4.152974 2.395098 2.759546 2.396419 + 23 C 5.065752 2.812382 1.349136 2.336066 2.736939 + 24 C 5.031508 2.814915 2.375643 3.637125 4.209101 + 25 C 6.308010 4.160433 3.681630 4.848547 5.165852 + 26 C 6.637689 4.740990 4.760274 6.023461 6.483818 + 27 C 5.817914 4.263594 4.860210 6.199277 6.926027 + 28 C 4.423710 2.969816 3.936611 5.272875 6.203859 + 29 N 3.951780 1.982005 2.597726 3.938346 4.865427 + 30 C 4.000066 3.184967 2.423724 1.494329 2.540420 + 31 H 6.571406 5.114655 3.362573 2.156551 1.090241 + 32 H 7.800952 5.809276 3.848502 3.392457 2.142705 + 33 H 7.216283 4.955307 3.372273 3.844201 3.387784 + 34 H 7.192819 4.967293 4.094673 5.070938 5.090453 + 35 H 7.712084 5.831723 5.759322 6.979741 7.317413 + 36 H 6.406712 5.121868 5.904573 7.248329 8.010638 + 37 C 3.809047 3.192812 4.736046 5.987028 7.109068 + 38 H 3.429952 2.915228 2.654806 2.147442 3.330681 + 39 H 3.597714 3.122211 2.796143 2.135436 3.189238 + 40 H 4.957376 4.284913 3.344955 2.152805 2.655084 + 41 H 3.415418 3.077234 4.735567 5.903394 7.061261 + 42 H 3.210355 2.958908 4.659528 5.819562 7.036267 + 43 H 4.735195 4.286140 5.781711 7.054836 8.141707 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389918 0.000000 + 23 C 2.393158 1.392517 0.000000 + 24 C 3.778757 2.530898 1.475733 0.000000 + 25 C 4.412495 3.028397 2.530623 1.394723 0.000000 + 26 C 5.793706 4.412348 3.777615 2.393346 1.389048 + 27 C 6.482811 5.164449 4.205486 2.733224 2.396993 + 28 C 6.024865 4.848535 3.636309 2.333540 2.759158 + 29 N 4.760938 3.680407 2.374915 1.345354 2.393712 + 30 C 3.799198 4.252584 3.680491 4.786921 6.100200 + 31 H 2.163775 3.395596 3.826471 5.297093 6.245103 + 32 H 1.078664 2.148286 3.378284 4.671101 5.095222 + 33 H 2.158270 1.085060 2.155879 2.779322 2.741821 + 34 H 4.095943 2.746040 2.784569 2.164703 1.089743 + 35 H 6.491122 5.105239 4.681363 3.391489 2.158319 + 36 H 7.571262 6.245094 5.294998 3.824072 3.395157 + 37 C 7.154764 6.101018 4.786733 3.676483 4.249164 + 38 H 4.473820 4.727896 3.950100 4.837225 6.164666 + 39 H 4.381350 4.742841 4.065932 5.040574 6.396907 + 40 H 4.031812 4.786137 4.478729 5.711782 6.965354 + 41 H 7.205642 6.246918 4.930495 3.995233 4.723572 + 42 H 7.236098 6.294843 4.930697 4.003903 4.741459 + 43 H 8.105475 6.978497 5.717588 4.479136 4.785914 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391223 0.000000 + 28 C 2.410825 1.396885 0.000000 + 29 N 2.768112 2.379624 1.344241 0.000000 + 30 C 7.151227 7.100982 5.984388 4.736902 0.000000 + 31 H 7.570613 8.008827 7.251207 5.908144 2.753742 + 32 H 6.481788 7.307208 6.970673 5.748386 4.678476 + 33 H 4.093155 5.087025 5.066748 4.087748 5.336551 + 34 H 2.159219 3.392544 3.848585 3.376625 6.449776 + 35 H 1.092315 2.161092 3.405575 3.860321 8.166512 + 36 H 2.164924 1.091331 2.153671 3.359023 8.083737 + 37 C 3.794260 2.528045 1.490931 2.423417 6.375834 + 38 H 7.093195 6.911268 5.738545 4.592767 1.098436 + 39 H 7.365760 7.192105 5.997502 4.820359 1.100779 + 40 H 8.089720 8.126866 7.051332 5.782305 1.103938 + 41 H 4.418949 3.245437 2.135732 2.725901 6.182864 + 42 H 4.438952 3.268865 2.144137 2.714784 6.022187 + 43 H 4.026914 2.640757 2.149056 3.346109 7.467252 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.495532 0.000000 + 33 H 4.306698 2.493862 0.000000 + 34 H 6.120734 4.578926 2.105157 0.000000 + 35 H 8.391608 7.059227 4.586437 2.498075 0.000000 + 36 H 9.091280 8.383374 6.118767 4.309143 2.506116 + 37 C 8.090622 8.159810 6.445843 5.338113 4.685453 + 38 H 3.628678 5.400505 5.781532 6.621516 8.126152 + 39 H 3.403639 5.270025 5.805435 6.834990 8.411076 + 40 H 2.413387 4.725877 5.857920 7.198142 9.072017 + 41 H 7.997465 8.223155 6.669277 5.787128 5.340835 + 42 H 7.960978 8.273999 6.757360 5.803725 5.360506 + 43 H 9.141875 9.081129 7.210812 5.862901 4.730916 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.743590 0.000000 + 38 H 7.836405 5.986935 0.000000 + 39 H 8.131325 6.233506 1.756696 0.000000 + 40 H 9.128292 7.473018 1.806943 1.791140 0.000000 + 41 H 3.506248 1.100720 5.894147 5.855840 7.284556 + 42 H 3.534786 1.101628 5.465992 5.949616 7.093588 + 43 H 2.395315 1.095106 7.054199 7.323106 8.562726 + 41 42 43 + 41 H 0.000000 + 42 H 1.751721 0.000000 + 43 H 1.793630 1.793608 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1697840 0.1370582 0.1258856 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3597.7722572844 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3597.7011014146 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24456 LenP2D= 63552. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.22D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.004887 0.005198 -0.006332 + Rot= 0.999997 -0.002460 0.000965 0.000034 Ang= -0.30 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7848 S= 0.5173 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25560705 A.U. after 24 cycles + NFock= 24 Conv=0.58D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7837 S= 0.5167 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7837, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.97551739D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24456 LenP2D= 63552. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000409015 0.000770460 -0.000502091 + 2 6 0.000132544 -0.000701401 0.000187101 + 3 6 -0.002480965 -0.002140740 0.000771586 + 4 6 -0.000868593 -0.000332143 0.000233778 + 5 6 0.001243396 0.001060330 -0.000288000 + 6 6 0.000955630 0.000654955 -0.000044580 + 7 1 0.000485997 -0.000111019 0.000180406 + 8 1 0.001530691 0.001521717 -0.000793570 + 9 6 -0.000300176 0.002512593 -0.001768512 + 10 1 0.000305928 -0.000378423 0.001325195 + 11 1 -0.000071849 0.000171531 0.000837055 + 12 1 -0.000456000 -0.002207811 -0.000497651 + 13 1 -0.000252024 -0.000087797 0.000058271 + 14 1 -0.000879855 -0.000551512 0.000149239 + 15 53 0.000060198 0.000059334 0.000034812 + 16 35 -0.000279508 -0.000372594 0.000061296 + 17 28 0.000310609 0.000153937 -0.000013064 + 18 7 0.000369902 0.001225593 -0.001878181 + 19 6 -0.000017390 0.000557221 -0.001194299 + 20 6 -0.003455301 -0.003964289 0.006931110 + 21 6 0.000352420 -0.004006532 0.005153821 + 22 6 -0.002269983 -0.000885069 0.001605933 + 23 6 -0.001316561 -0.000841698 0.001463818 + 24 6 -0.000127959 -0.000065859 -0.000130433 + 25 6 0.000135157 -0.000033094 -0.000116491 + 26 6 0.000125155 -0.000058637 0.000022878 + 27 6 0.000161589 -0.000053074 -0.000015813 + 28 6 -0.000056355 -0.000076424 0.000045764 + 29 7 -0.000043915 0.000141590 -0.000272076 + 30 6 -0.001254944 0.003218875 -0.005136745 + 31 1 -0.000244596 0.000199219 -0.000716826 + 32 1 0.002240471 0.005780444 -0.007652357 + 33 1 0.003010576 0.000909155 -0.001302939 + 34 1 0.000058881 -0.000001405 -0.000007170 + 35 1 -0.000040238 0.000027729 0.000017552 + 36 1 -0.000049771 0.000119309 -0.000017150 + 37 6 -0.001446947 0.001179273 -0.000356682 + 38 1 0.000157839 0.000760225 0.000804769 + 39 1 -0.000019036 -0.000617544 0.000120629 + 40 1 0.002320999 -0.002502529 0.002339402 + 41 1 0.000061682 -0.000028129 0.000090476 + 42 1 0.000338332 -0.000090738 -0.000402116 + 43 1 0.001164953 -0.000915028 0.000671856 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007652357 RMS 0.001656831 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 33 Step number 1 out of a maximum of 40 + Point Number: 33 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27132 + NET REACTION COORDINATE UP TO THIS POINT = 9.25622 + # OF POINTS ALONG THE PATH = 33 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.055763 -1.708692 -1.488945 + 2 6 0 -0.240843 -0.817510 -2.187315 + 3 6 0 1.139272 -0.892375 -2.038129 + 4 6 0 1.736301 -1.846353 -1.203451 + 5 6 0 0.894222 -2.712504 -0.498340 + 6 6 0 -0.492279 -2.649672 -0.627868 + 7 1 0 -0.682337 -0.072984 -2.852961 + 8 1 0 1.772002 -0.194131 -2.596266 + 9 6 0 3.230347 -1.939356 -1.098339 + 10 1 0 3.539129 -2.735014 -0.407665 + 11 1 0 3.679936 -2.150501 -2.078745 + 12 1 0 3.667181 -0.999957 -0.738321 + 13 1 0 1.328047 -3.467003 0.163078 + 14 1 0 -1.133413 -3.334639 -0.067512 + 15 53 0 -3.113618 -1.680627 -1.776161 + 16 35 0 -3.357408 -1.261167 2.575345 + 17 28 0 -1.804153 0.011595 1.489282 + 18 7 0 -1.634721 1.498186 0.198542 + 19 6 0 -2.662848 2.117047 -0.407866 + 20 6 0 -2.428557 3.045193 -1.414244 + 21 6 0 -1.120756 3.342654 -1.788761 + 22 6 0 -0.069714 2.719086 -1.128787 + 23 6 0 -0.366093 1.797983 -0.129635 + 24 6 0 0.661186 1.073211 0.642035 + 25 6 0 2.025794 1.354182 0.572616 + 26 6 0 2.896341 0.618082 1.366119 + 27 6 0 2.383783 -0.383101 2.185001 + 28 6 0 1.007067 -0.616003 2.214368 + 29 7 0 0.175477 0.121946 1.459235 + 30 6 0 -4.039038 1.774501 0.048824 + 31 1 0 -3.271635 3.520801 -1.925524 + 32 1 0 -0.918675 4.052688 -2.616575 + 33 1 0 0.969843 2.927653 -1.413945 + 34 1 0 2.399372 2.145674 -0.076529 + 35 1 0 3.968702 0.823516 1.347153 + 36 1 0 3.041142 -0.984589 2.813693 + 37 6 0 0.396541 -1.669948 3.073685 + 38 1 0 -4.091903 1.811980 1.151480 + 39 1 0 -4.294523 0.737068 -0.231833 + 40 1 0 -4.783448 2.453092 -0.368711 + 41 1 0 -0.162363 -2.388036 2.453814 + 42 1 0 -0.349024 -1.234998 3.755594 + 43 1 0 1.161425 -2.206974 3.652564 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394999 0.000000 + 3 C 2.405443 1.390172 0.000000 + 4 C 2.809997 2.436310 1.401144 0.000000 + 5 C 2.406528 2.780649 2.396637 1.398748 0.000000 + 6 C 1.394422 2.419073 2.781886 2.437865 1.393954 + 7 H 2.162297 1.091934 2.157223 3.422796 3.872576 + 8 H 3.393569 2.146482 1.095175 2.161260 3.393227 + 9 C 4.310049 3.807042 2.520312 1.500624 2.532832 + 10 H 4.830688 4.596973 3.437011 2.161755 2.646557 + 11 H 4.792693 4.142603 2.835403 2.153222 3.251727 + 12 H 4.834454 4.171992 2.844538 2.158942 3.267983 + 13 H 3.391664 3.873703 3.392588 2.158837 1.093136 + 14 H 2.161066 3.409719 3.874671 3.426457 2.164247 + 15 I 2.077991 3.027682 4.333249 4.886428 4.331325 + 16 Br 4.692152 5.709005 6.452927 6.369271 5.443369 + 17 Ni 3.519845 4.080284 4.682258 4.820539 4.318864 + 18 N 3.669723 3.605226 4.290980 4.951294 4.960958 + 19 C 4.288091 4.200496 5.115710 5.974446 5.998791 + 20 C 4.948692 4.506019 5.350053 6.427884 6.710500 + 21 C 5.060652 4.270838 4.806805 5.952408 6.510780 + 22 C 4.550519 3.695576 3.915508 4.910245 5.552369 + 23 C 3.823628 3.330246 3.625810 4.342157 4.697747 + 24 C 3.902303 3.520469 3.357881 3.617395 3.960605 + 25 C 4.809077 4.179845 3.556533 3.671736 4.354921 + 26 C 5.402258 4.952751 4.117969 3.744573 4.310161 + 27 C 5.204378 5.118058 4.432042 3.747259 3.852951 + 28 C 4.377643 4.579596 4.263518 3.705001 3.430282 + 29 N 3.682248 3.788565 3.766868 3.660638 3.518920 + 30 C 4.837075 5.113231 6.187285 6.930607 6.691013 + 31 H 5.696340 5.298602 6.240585 7.376121 7.631861 + 32 H 5.872294 4.935843 5.387336 6.621518 7.317194 + 33 H 5.060079 4.011247 3.874393 4.839721 5.714492 + 34 H 5.365539 4.495176 3.829551 4.200702 5.103459 + 35 H 6.300856 5.736349 4.733930 4.314788 5.036041 + 36 H 5.985119 5.984098 5.212081 4.310765 4.308657 + 37 C 4.788349 5.367591 5.223688 4.485529 3.754195 + 38 H 5.346505 5.735193 6.697188 7.273037 6.932121 + 39 H 4.248721 4.761612 5.953479 6.632416 6.236477 + 40 H 5.698333 5.885527 7.004121 7.854244 7.676987 + 41 H 4.099393 4.900285 4.910072 4.156192 3.152280 + 42 H 5.313102 5.958537 5.991630 5.414283 4.671685 + 43 H 5.621327 6.164508 5.840603 4.903204 4.190103 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.409763 0.000000 + 8 H 3.877014 2.470698 0.000000 + 9 C 3.818879 4.676659 2.723301 0.000000 + 10 H 4.038319 5.557576 3.790620 1.097929 0.000000 + 11 H 4.445401 4.893354 2.781263 1.099049 1.775948 + 12 H 4.476032 4.924357 2.773629 1.096771 1.770919 + 13 H 2.146441 4.965631 4.303808 2.746566 2.398008 + 14 H 1.092809 4.312840 4.969790 4.695937 4.723124 + 15 I 3.021431 3.107272 5.172188 6.385318 6.873395 + 16 Br 4.516357 6.167194 7.361723 7.573269 7.657205 + 17 Ni 3.644953 4.485610 5.433499 5.987335 6.300233 + 18 N 4.380965 3.561921 4.720238 6.096514 6.712391 + 19 C 5.242269 3.833686 5.458803 7.187552 7.874453 + 20 C 6.066222 3.852560 5.434619 7.547762 8.368827 + 21 C 6.136011 3.604346 4.639931 6.878111 7.782031 + 22 C 5.408609 3.338224 3.745964 5.708977 6.579588 + 23 C 4.477253 3.319191 3.824165 5.276407 5.989668 + 24 C 4.099145 3.915841 3.650569 4.324933 4.887433 + 25 C 4.879825 4.594056 3.536029 3.884640 4.469078 + 26 C 5.112430 5.575405 4.198133 3.567295 3.847432 + 27 C 4.617500 5.905788 4.823951 3.730807 3.686223 + 28 C 3.802914 5.369057 4.889304 4.203363 4.216231 + 29 N 3.533237 4.401009 4.369884 4.485797 4.791835 + 30 C 5.710580 4.806350 6.681332 8.243341 8.830216 + 31 H 6.890826 4.525472 6.299912 8.530728 9.371533 + 32 H 7.004170 4.139191 5.027487 7.444731 8.415712 + 33 H 5.819130 3.715412 3.433202 5.375617 6.299177 + 34 H 5.626807 4.704035 3.495333 4.292095 5.022928 + 35 H 5.988664 6.330627 4.627273 3.762852 3.990871 + 36 H 5.205949 6.841512 5.612771 4.031299 3.699882 + 37 C 3.930821 6.232127 6.018162 5.050626 4.809369 + 38 H 6.002476 5.586929 7.242614 8.529335 9.018799 + 39 H 5.107241 4.535899 6.577263 8.033539 8.570436 + 40 H 6.672294 5.419564 7.412403 9.167708 9.807306 + 41 H 3.110316 5.813063 5.835949 4.932503 4.691428 + 42 H 4.608314 6.718212 6.777040 6.071958 5.890714 + 43 H 4.610077 7.090503 6.593346 5.188750 4.734740 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.766537 0.000000 + 13 H 3.505757 3.517155 0.000000 + 14 H 5.349352 5.380188 2.475778 0.000000 + 15 I 6.816504 6.893451 5.165286 3.094584 0.000000 + 16 Br 8.483848 7.771323 5.712987 4.028664 4.378468 + 17 Ni 6.890625 5.993408 4.865196 3.751104 3.904027 + 18 N 6.836997 5.935367 5.782071 4.866034 4.023859 + 19 C 7.825261 7.063581 6.887294 5.672380 4.061742 + 20 C 8.046769 7.346981 7.681712 6.647807 4.788910 + 21 C 7.301061 6.548743 7.495180 6.895585 5.404165 + 22 C 6.218937 5.286599 6.472275 6.237415 5.389056 + 23 C 5.979959 4.946338 5.538579 5.190033 4.728707 + 24 C 5.187274 3.903768 4.613853 4.811775 5.261221 + 25 C 4.695605 3.155103 4.888598 5.689938 6.414076 + 26 C 4.488447 2.764219 4.538146 5.823935 7.160838 + 27 C 4.794085 3.251682 3.835779 5.114299 6.898971 + 28 C 5.284859 3.992743 3.526899 4.144830 5.834192 + 29 N 5.473806 4.275501 3.986099 3.999016 4.953302 + 30 C 8.917105 8.228185 7.502800 5.878733 4.015580 + 31 H 8.972820 8.366234 8.622571 7.417632 5.205971 + 32 H 7.740545 7.077226 8.325862 7.817700 6.196367 + 33 H 5.794326 4.812299 6.595978 6.741874 6.167828 + 34 H 4.909769 3.455474 5.719028 6.520312 6.922599 + 35 H 4.545871 2.786605 5.175292 6.732244 8.135422 + 36 H 5.069849 3.606794 4.015325 5.590259 7.709235 + 37 C 6.128553 5.067284 3.545242 3.870281 5.986847 + 38 H 9.302532 8.466506 7.630233 6.060223 4.661161 + 39 H 8.679927 8.164711 7.031604 5.157365 3.102375 + 40 H 9.784997 9.136372 8.525297 6.849183 4.675134 + 41 H 5.946745 5.175123 2.938190 2.862880 5.206057 + 42 H 7.149138 6.031618 4.549789 4.431693 6.200152 + 43 H 6.260510 5.197650 3.713751 4.514075 6.929942 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.282993 0.000000 + 18 N 4.028756 1.976024 0.000000 + 19 C 4.560076 2.961327 1.344532 0.000000 + 20 C 5.943426 4.245357 2.371599 1.388936 0.000000 + 21 C 6.726306 4.723193 2.759637 2.405624 1.392512 + 22 C 6.353891 4.146453 2.387812 2.757992 2.398326 + 23 C 5.061944 2.807150 1.344245 2.335443 2.731210 + 24 C 5.033499 2.814739 2.376653 3.638831 4.202798 + 25 C 6.311088 4.160686 3.682395 4.850430 5.162206 + 26 C 6.641022 4.741059 4.761128 6.024824 6.478875 + 27 C 5.821051 4.263639 4.861443 6.200176 6.918553 + 28 C 4.426644 2.970284 3.938577 5.273893 6.194730 + 29 N 3.954741 1.982931 2.600038 3.939871 4.856258 + 30 C 4.007893 3.190214 2.424770 1.489901 2.519697 + 31 H 6.567526 5.111647 3.358886 2.155095 1.094711 + 32 H 7.819239 5.828599 3.868215 3.415734 2.177244 + 33 H 7.223970 4.962578 3.380421 3.855609 3.400432 + 34 H 7.195798 4.967462 4.094973 5.073132 5.089942 + 35 H 7.715325 5.831404 5.759586 6.980743 7.313418 + 36 H 6.408958 5.120872 5.904818 7.248040 8.002012 + 37 C 3.808881 3.190764 4.735984 5.985181 7.096142 + 38 H 3.465705 2.930750 2.654110 2.137013 3.297039 + 39 H 3.570907 3.112955 2.799834 2.144223 3.194897 + 40 H 4.949422 4.276593 3.338878 2.147418 2.643716 + 41 H 3.390120 3.063336 4.728299 5.893845 7.043968 + 42 H 3.231725 2.967754 4.666468 5.824464 7.026501 + 43 H 4.740760 4.289113 5.785923 7.057571 8.133005 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.388918 0.000000 + 23 C 2.389189 1.390891 0.000000 + 24 C 3.772858 2.525654 1.475152 0.000000 + 25 C 4.408050 3.024713 2.532042 1.394961 0.000000 + 26 C 5.789096 4.408657 3.777952 2.393190 1.389008 + 27 C 6.477178 5.159884 4.204341 2.732934 2.397101 + 28 C 6.018607 4.843445 3.634177 2.333518 2.759489 + 29 N 4.754226 3.674658 2.372110 1.344855 2.393359 + 30 C 3.788429 4.246709 3.677353 4.789135 6.101902 + 31 H 2.162572 3.395561 3.825636 5.296238 6.244813 + 32 H 1.109171 2.170885 3.402046 4.689540 5.111044 + 33 H 2.164098 1.097950 2.170330 2.785907 2.745409 + 34 H 4.093385 2.744528 2.787742 2.165133 1.089683 + 35 H 6.487111 5.102183 4.681981 3.391047 2.157871 + 36 H 7.564986 6.240015 5.292933 3.822934 3.394585 + 37 C 7.146451 6.094406 4.782198 3.675307 4.249138 + 38 H 4.451482 4.711736 3.939937 4.837062 6.162051 + 39 H 4.391571 4.752045 4.070447 5.043381 6.401122 + 40 H 4.027800 4.782024 4.472063 5.706989 6.961284 + 41 H 7.194357 6.239096 4.923258 3.992619 4.725583 + 42 H 7.231206 6.290467 4.928921 4.005322 4.740776 + 43 H 8.100293 6.974460 5.716469 4.480305 4.786966 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391277 0.000000 + 28 C 2.410778 1.396586 0.000000 + 29 N 2.767295 2.378744 1.344000 0.000000 + 30 C 7.153464 7.104303 5.988928 4.741554 0.000000 + 31 H 7.569982 8.007535 7.249768 5.906894 2.745273 + 32 H 6.497132 7.323769 6.988789 5.767160 4.693736 + 33 H 4.095641 5.090455 5.071838 4.093675 5.344001 + 34 H 2.159109 3.392561 3.848841 3.376352 6.450318 + 35 H 1.092026 2.160991 3.405225 3.859186 8.167860 + 36 H 2.164484 1.090487 2.152326 3.357233 8.086163 + 37 C 3.794715 2.528807 1.490627 2.422024 6.378744 + 38 H 7.092744 6.915277 5.746680 4.600159 1.104558 + 39 H 7.367233 7.189967 5.993459 4.818608 1.104675 + 40 H 8.084310 8.120015 7.044267 5.776381 1.090398 + 41 H 4.424421 3.251905 2.136587 2.720907 6.175702 + 42 H 4.435751 3.265076 2.144182 2.718393 6.034354 + 43 H 4.027245 2.640911 2.150215 3.347634 7.475553 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.509357 0.000000 + 33 H 4.313197 2.505698 0.000000 + 34 H 6.121280 4.593253 2.108014 0.000000 + 35 H 8.390962 7.072846 4.587398 2.497553 0.000000 + 36 H 9.088997 8.398936 6.121180 4.308573 2.506062 + 37 C 8.086500 8.176639 6.450228 5.337991 4.686002 + 38 H 3.613981 5.411874 5.783373 6.614832 8.123343 + 39 H 3.415269 5.298743 5.823195 6.842259 8.413178 + 40 H 2.418522 4.748481 5.866692 7.195330 9.066413 + 41 H 7.985020 8.231876 6.670683 5.789616 5.348314 + 42 H 7.964570 8.299919 6.766920 5.802395 5.355448 + 43 H 9.141909 9.100126 7.215997 5.863803 4.730707 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.744309 0.000000 + 38 H 7.839903 5.997068 0.000000 + 39 H 8.127196 6.223042 1.763532 0.000000 + 40 H 9.119735 7.462027 1.788921 1.789559 0.000000 + 41 H 3.515910 1.101029 5.897245 5.835556 7.263443 + 42 H 3.527479 1.100022 5.484034 5.946055 7.090558 + 43 H 2.394006 1.099339 7.071413 7.315961 8.557359 + 41 42 43 + 41 H 0.000000 + 42 H 1.748991 0.000000 + 43 H 1.795049 1.799114 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1700915 0.1375425 0.1258255 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3599.6330565250 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3599.5618122672 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24459 LenP2D= 63571. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.20D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.002768 0.004942 -0.002431 + Rot= 0.999996 -0.002815 0.000893 -0.000269 Ang= -0.34 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7837 S= 0.5167 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25551975 A.U. after 22 cycles + NFock= 22 Conv=0.60D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7843 S= 0.5170 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7843, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.97507311D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24459 LenP2D= 63571. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000139388 -0.000626738 0.000499147 + 2 6 -0.000788482 0.000421778 -0.001034609 + 3 6 0.001823203 0.000773549 0.000031709 + 4 6 0.000020029 0.000018386 0.000047663 + 5 6 0.000123315 -0.000017481 -0.000048053 + 6 6 -0.000539336 -0.000303325 0.000223112 + 7 1 0.000062316 -0.000263854 0.000184547 + 8 1 -0.000387453 -0.000531262 0.000373747 + 9 6 -0.001795169 -0.001908244 0.000228808 + 10 1 -0.000164083 -0.000581865 0.000418104 + 11 1 0.000750372 -0.000598654 -0.001424080 + 12 1 0.000538531 0.002644854 0.000717755 + 13 1 0.000455968 0.000124984 0.000378506 + 14 1 0.000678255 0.000597217 -0.000439723 + 15 53 -0.000811253 0.000411995 -0.000303778 + 16 35 -0.000007404 -0.000132764 -0.000036941 + 17 28 0.000046772 -0.000294829 -0.000304228 + 18 7 -0.001030110 -0.001780698 0.002599326 + 19 6 -0.001546529 -0.002723800 0.004004762 + 20 6 0.000659712 0.005602122 -0.008338415 + 21 6 0.001864078 0.005994666 -0.009414612 + 22 6 0.005830371 0.002959191 -0.004699420 + 23 6 0.001393785 -0.000787911 0.000926276 + 24 6 -0.000389363 -0.000273043 0.000791045 + 25 6 -0.000112938 0.000114567 -0.000099508 + 26 6 -0.000140209 -0.000081414 0.000026161 + 27 6 0.000014707 0.000151990 -0.000134659 + 28 6 -0.000419704 0.000125068 -0.000054041 + 29 7 -0.000447519 0.000142463 0.000099918 + 30 6 0.001528864 -0.005141516 0.005870079 + 31 1 0.001294706 -0.000825484 0.002264323 + 32 1 -0.002273121 -0.006301850 0.009090207 + 33 1 -0.005131964 -0.000768144 0.002050826 + 34 1 0.000023563 -0.000017148 -0.000060442 + 35 1 0.000159376 -0.000011404 -0.000035771 + 36 1 0.000376436 -0.000242937 0.000232265 + 37 6 0.001303781 -0.001405751 -0.000048525 + 38 1 0.000032826 -0.000468883 -0.002626190 + 39 1 0.000939779 0.002044523 0.000563840 + 40 1 -0.002953572 0.002789212 -0.002683633 + 41 1 0.000186844 0.000173300 -0.000036246 + 42 1 -0.000005310 0.000382655 0.000510608 + 43 1 -0.001024682 0.000616480 -0.000309858 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009414612 RMS 0.002219871 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 34 Step number 1 out of a maximum of 40 + Point Number: 34 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26529 + NET REACTION COORDINATE UP TO THIS POINT = 9.52151 + # OF POINTS ALONG THE PATH = 34 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.053166 -1.691547 -1.505813 + 2 6 0 -0.231392 -0.808168 -2.206204 + 3 6 0 1.149439 -0.888224 -2.048287 + 4 6 0 1.736169 -1.843074 -1.207975 + 5 6 0 0.889605 -2.698079 -0.497926 + 6 6 0 -0.496997 -2.629136 -0.635200 + 7 1 0 -0.664100 -0.060341 -2.872304 + 8 1 0 1.790866 -0.194076 -2.603011 + 9 6 0 3.227938 -1.946812 -1.095880 + 10 1 0 3.527393 -2.729250 -0.373593 + 11 1 0 3.687740 -2.189579 -2.073542 + 12 1 0 3.665772 -0.992389 -0.755660 + 13 1 0 1.319522 -3.448320 0.172644 + 14 1 0 -1.143717 -3.306965 -0.074489 + 15 53 0 -3.113872 -1.650922 -1.801396 + 16 35 0 -3.357400 -1.289715 2.559529 + 17 28 0 -1.803374 0.003798 1.492693 + 18 7 0 -1.637273 1.500096 0.216965 + 19 6 0 -2.665845 2.116440 -0.391446 + 20 6 0 -2.430635 3.034354 -1.426817 + 21 6 0 -1.121953 3.321578 -1.820750 + 22 6 0 -0.069032 2.702455 -1.155220 + 23 6 0 -0.366291 1.795219 -0.127916 + 24 6 0 0.658677 1.073347 0.649337 + 25 6 0 2.023949 1.351310 0.573625 + 26 6 0 2.896322 0.615834 1.365979 + 27 6 0 2.385198 -0.383665 2.187800 + 28 6 0 1.007918 -0.616010 2.220171 + 29 7 0 0.173744 0.122702 1.467759 + 30 6 0 -4.039224 1.773620 0.069010 + 31 1 0 -3.279808 3.517396 -1.903280 + 32 1 0 -0.925910 4.037995 -2.609069 + 33 1 0 0.958788 2.922308 -1.416084 + 34 1 0 2.396653 2.139698 -0.080069 + 35 1 0 3.969145 0.820331 1.343644 + 36 1 0 3.044616 -0.984123 2.816568 + 37 6 0 0.400498 -1.671322 3.080454 + 38 1 0 -4.097693 1.825652 1.162884 + 39 1 0 -4.275383 0.732958 -0.199904 + 40 1 0 -4.796100 2.440509 -0.385607 + 41 1 0 -0.170002 -2.382790 2.462908 + 42 1 0 -0.334849 -1.229718 3.772598 + 43 1 0 1.164066 -2.213378 3.652874 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395069 0.000000 + 3 C 2.406465 1.392136 0.000000 + 4 C 2.809280 2.436962 1.400755 0.000000 + 5 C 2.409005 2.783274 2.397229 1.397095 0.000000 + 6 C 1.395122 2.419612 2.781788 2.435774 1.395085 + 7 H 2.163216 1.090950 2.157155 3.421903 3.874188 + 8 H 3.396290 2.150371 1.095897 2.160628 3.393183 + 9 C 4.308254 3.807400 2.519493 1.499567 2.527796 + 10 H 4.831177 4.601900 3.442186 2.165638 2.640901 + 11 H 4.800681 4.157582 2.852566 2.162846 3.251261 + 12 H 4.829072 4.162440 2.830842 2.156762 3.268472 + 13 H 3.396045 3.877455 3.393458 2.157897 1.094237 + 14 H 2.160200 3.408889 3.873596 3.423668 2.164356 + 15 I 2.082193 3.030312 4.338028 4.889986 4.338594 + 16 Br 4.690199 5.719792 6.457922 6.359617 5.419277 + 17 Ni 3.525343 4.100275 4.696099 4.820052 4.302887 + 18 N 3.673653 3.629922 4.312911 4.958563 4.951854 + 19 C 4.282909 4.215832 5.131229 5.976804 5.985996 + 20 C 4.923190 4.495452 5.346940 6.418679 6.689366 + 21 C 5.023479 4.242226 4.788886 5.934474 6.483248 + 22 C 4.516491 3.668161 3.895538 4.891152 5.524201 + 23 C 3.811552 3.333932 3.631270 4.338667 4.680161 + 24 C 3.901245 3.533616 3.371317 3.621616 3.948822 + 25 C 4.801217 4.180594 3.557345 3.668924 4.339644 + 26 C 5.400893 4.956901 4.119587 3.743984 4.299194 + 27 C 5.213030 5.131668 4.441408 3.752652 3.847913 + 28 C 4.391789 4.600610 4.279470 3.713249 3.425940 + 29 N 3.693094 3.811648 3.786361 3.669468 3.511863 + 30 C 4.837767 5.132428 6.204078 6.932988 6.679137 + 31 H 5.678820 5.300482 6.248899 7.374151 7.615193 + 32 H 5.836181 4.912225 5.374866 6.605807 7.288876 + 33 H 5.034249 3.994655 3.867322 4.832855 5.695309 + 34 H 5.349059 4.485197 3.820698 4.191763 5.084278 + 35 H 6.297026 5.735673 4.730232 4.311689 5.025351 + 36 H 5.997937 5.999286 5.221849 4.318191 4.309012 + 37 C 4.811174 5.393799 5.241959 4.494901 3.754764 + 38 H 5.363000 5.765071 6.723773 7.287966 6.935097 + 39 H 4.238668 4.770133 5.955959 6.617469 6.207893 + 40 H 5.686677 5.891098 7.013872 7.854674 7.664525 + 41 H 4.124141 4.927860 4.932092 4.171350 3.160492 + 42 H 5.347044 5.994537 6.016845 5.428759 4.678968 + 43 H 5.639191 6.184716 5.853160 4.908389 4.188007 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.410464 0.000000 + 8 H 3.877644 2.473311 0.000000 + 9 C 3.814831 4.675726 2.721893 0.000000 + 10 H 4.034127 5.561946 3.796438 1.106156 0.000000 + 11 H 4.446803 4.910212 2.803658 1.107329 1.790750 + 12 H 4.474606 4.908838 2.750506 1.103798 1.783762 + 13 H 2.150213 4.968387 4.303084 2.739659 2.385399 + 14 H 1.091831 4.312582 4.969435 4.690908 4.716194 + 15 I 3.027367 3.110977 5.178943 6.387790 6.878068 + 16 Br 4.492465 6.186277 7.372712 7.560453 7.620750 + 17 Ni 3.628621 4.511680 5.452753 5.984955 6.274524 + 18 N 4.367719 3.595221 4.751276 6.105326 6.701484 + 19 C 5.223390 3.860053 5.485597 7.193254 7.863664 + 20 C 6.036616 3.845414 5.443093 7.545924 8.356226 + 21 C 6.099762 3.571102 4.632092 6.870438 7.766801 + 22 C 5.373960 3.306891 3.734329 5.699931 6.561146 + 23 C 4.455259 3.326177 3.838843 5.278089 5.974273 + 24 C 4.085829 3.928988 3.669603 4.332233 4.871925 + 25 C 4.864194 4.592689 3.540277 3.887730 4.450678 + 26 C 5.103838 5.576456 4.198913 3.569015 3.822819 + 27 C 4.617198 5.916706 4.831257 3.733120 3.656105 + 28 C 3.804023 5.388666 4.904501 4.206628 4.188215 + 29 N 3.527739 4.423984 4.391652 4.492575 4.771914 + 30 C 5.694519 4.837996 6.708314 8.246831 8.816202 + 31 H 6.865269 4.536644 6.322688 8.535820 9.364748 + 32 H 6.966402 4.115118 5.029049 7.440571 8.403860 + 33 H 5.792031 3.694663 3.437004 5.381440 6.294809 + 34 H 5.605637 4.690944 3.489802 4.292140 5.007133 + 35 H 5.980056 6.325880 4.620607 3.762678 3.967816 + 36 H 5.211890 6.853555 5.618532 4.033315 3.668197 + 37 C 3.940684 6.258111 6.034663 5.050948 4.777773 + 38 H 6.003603 5.623990 7.275740 8.543908 9.013868 + 39 H 5.076353 4.562062 6.590425 8.017715 8.538171 + 40 H 6.651758 5.432433 7.432768 9.172691 9.798321 + 41 H 3.125041 5.839725 5.856536 4.939741 4.672954 + 42 H 4.627455 6.755040 6.799971 6.075339 5.861433 + 43 H 4.617311 7.110254 6.603527 5.184717 4.697220 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.780607 0.000000 + 13 H 3.498319 3.521113 0.000000 + 14 H 5.346750 5.380747 2.479638 0.000000 + 15 I 6.828333 6.891357 5.175177 3.099386 0.000000 + 16 Br 8.479923 7.771989 5.677182 3.988451 4.382630 + 17 Ni 6.905162 5.996586 4.838608 3.721876 3.912356 + 18 N 6.871381 5.939761 5.764670 4.841113 4.022816 + 19 C 7.857435 7.063062 6.867889 5.641866 4.047432 + 20 C 8.071074 7.336981 7.658134 6.610391 4.749625 + 21 C 7.319146 6.532002 7.467660 6.854741 5.356666 + 22 C 6.236076 5.268804 6.443861 6.199682 5.351681 + 23 C 6.008264 4.941897 5.516068 5.161349 4.714406 + 24 C 5.218810 3.909463 4.594499 4.791625 5.259264 + 25 C 4.723726 3.155235 4.867592 5.670422 6.407132 + 26 C 4.508546 2.771243 4.519701 5.812504 7.161905 + 27 C 4.808011 3.267165 3.819506 5.110467 6.910818 + 28 C 5.300334 4.007670 3.508767 4.139594 5.850915 + 29 N 5.498693 4.287340 3.967661 3.984576 4.964025 + 30 C 8.944464 8.227871 7.483018 5.849521 4.010260 + 31 H 9.008067 8.360400 8.601425 7.381007 5.171985 + 32 H 7.768862 7.058572 8.296072 7.773028 6.148438 + 33 H 5.831879 4.805078 6.575643 6.710010 6.135915 + 34 H 4.937963 3.446310 5.696492 6.496182 6.906349 + 35 H 4.562446 2.790173 5.158791 6.722129 8.134341 + 36 H 5.077392 3.625840 4.004816 5.594277 7.726396 + 37 C 6.135000 5.083181 3.529545 3.874738 6.015287 + 38 H 9.338602 8.479007 7.625062 6.049861 4.673481 + 39 H 8.686948 8.145406 6.994630 5.113124 3.097866 + 40 H 9.811339 9.139202 8.508278 6.816902 4.644799 + 41 H 5.958094 5.196687 2.932464 2.870645 5.233191 + 42 H 7.160999 6.047017 4.540794 4.446268 6.242579 + 43 H 6.257902 5.213878 3.696113 4.518299 6.954579 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.286112 0.000000 + 18 N 4.028584 1.973317 0.000000 + 19 C 4.559428 2.959238 1.344620 0.000000 + 20 C 5.953774 4.254558 2.384406 1.403526 0.000000 + 21 C 6.741519 4.738238 2.781300 2.424638 1.396542 + 22 C 6.367899 4.159584 2.405813 2.769513 2.400227 + 23 C 5.068127 2.810831 1.349606 2.336788 2.735712 + 24 C 5.036046 2.813695 2.374962 3.636443 4.207115 + 25 C 6.314883 4.160394 3.681561 4.848810 5.165049 + 26 C 6.645653 4.741074 4.759793 6.023127 6.482701 + 27 C 5.825508 4.263501 4.859323 6.198070 6.923912 + 28 C 4.430016 2.969301 3.935451 5.270992 6.200752 + 29 N 3.956748 1.980847 2.596436 3.936356 4.862004 + 30 C 4.006444 3.187188 2.421999 1.488528 2.532688 + 31 H 6.559802 5.104690 3.356019 2.150645 1.086941 + 32 H 7.810956 5.819720 3.864380 3.411393 2.160836 + 33 H 7.223303 4.960667 3.380690 3.851917 3.391291 + 34 H 7.199824 4.967482 4.095104 5.072118 5.090860 + 35 H 7.720681 5.831888 5.758767 6.979507 7.316730 + 36 H 6.414457 5.121683 5.903334 7.246668 8.008299 + 37 C 3.812975 3.191248 4.733917 5.983618 7.104520 + 38 H 3.493445 2.948190 2.656015 2.133234 3.308564 + 39 H 3.542368 3.083405 2.778832 2.131038 3.194500 + 40 H 4.965708 4.292083 3.350472 2.154772 2.651828 + 41 H 3.371001 3.050413 4.719528 5.883845 7.041723 + 42 H 3.257445 2.979277 4.668053 5.828342 7.043333 + 43 H 4.742595 4.288118 5.782980 7.054932 8.140260 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.391002 0.000000 + 23 C 2.401350 1.402424 0.000000 + 24 C 3.785039 2.537712 1.475053 0.000000 + 25 C 4.417204 3.032338 2.530309 1.395337 0.000000 + 26 C 5.798519 4.416306 3.777209 2.393731 1.389166 + 27 C 6.488252 5.169446 4.204851 2.733245 2.397123 + 28 C 6.030754 4.854411 3.635380 2.333113 2.759308 + 29 N 4.767172 3.687016 2.373843 1.344879 2.394204 + 30 C 3.804975 4.257217 3.678272 4.785126 6.098775 + 31 H 2.168292 3.395998 3.821831 5.291587 6.241541 + 32 H 1.083113 2.152111 3.391067 4.681588 5.103870 + 33 H 2.157001 1.082958 2.164610 2.788313 2.749826 + 34 H 4.099683 2.748136 2.784747 2.165572 1.089853 + 35 H 6.495299 5.108189 4.681014 3.391943 2.158391 + 36 H 7.576548 6.249861 5.294243 3.823974 3.395114 + 37 C 7.160217 6.106662 4.785239 3.675621 4.249246 + 38 H 4.471565 4.729957 3.948475 4.842804 6.168203 + 39 H 4.390013 4.741828 4.051492 5.018169 6.376699 + 40 H 4.041691 4.796466 4.483973 5.717940 6.972772 + 41 H 7.196926 6.241856 4.920026 3.990066 4.725073 + 42 H 7.253921 6.309995 4.936116 4.005740 4.739099 + 43 H 8.113087 6.985966 5.718848 4.480983 4.788338 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391271 0.000000 + 28 C 2.411048 1.397116 0.000000 + 29 N 2.768748 2.380209 1.344495 0.000000 + 30 C 7.150132 7.100447 5.984269 4.736151 0.000000 + 31 H 7.566485 8.002969 7.243790 5.900413 2.739963 + 32 H 6.490119 7.316041 6.980044 5.758410 4.689587 + 33 H 4.100455 5.094319 5.073900 4.095197 5.339017 + 34 H 2.159371 3.392745 3.848846 3.377183 6.448004 + 35 H 1.092368 2.161270 3.405912 3.860978 8.165012 + 36 H 2.164731 1.091206 2.153911 3.359502 8.083007 + 37 C 3.794686 2.528622 1.490882 2.422958 6.375544 + 38 H 7.100785 6.925274 5.757329 4.608488 1.096670 + 39 H 7.341597 7.163192 5.965715 4.790433 1.100483 + 40 H 8.097583 8.134460 7.058259 5.788484 1.106471 + 41 H 4.426888 3.255954 2.137271 2.717714 6.162578 + 42 H 4.431517 3.259762 2.142356 2.720292 6.038128 + 43 H 4.029273 2.643002 2.151419 3.348542 7.470908 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.511970 0.000000 + 33 H 4.307805 2.494004 0.000000 + 34 H 6.119180 4.586807 2.113024 0.000000 + 35 H 8.388325 7.066743 4.593110 2.498083 0.000000 + 36 H 9.085096 8.391917 6.125865 4.309132 2.506055 + 37 C 8.081155 8.168619 6.452285 5.338297 4.686158 + 38 H 3.596151 5.402064 5.781153 6.619674 8.131249 + 39 H 3.412588 5.286427 5.802490 6.819776 8.388230 + 40 H 2.400450 4.740687 5.866238 7.205522 9.079912 + 41 H 7.971617 8.217227 6.668193 5.788553 5.352127 + 42 H 7.963885 8.296012 6.770172 5.801475 5.350409 + 43 H 9.135680 9.091732 7.218847 5.865442 4.733329 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.744675 0.000000 + 38 H 7.851247 6.011624 0.000000 + 39 H 8.101226 6.197191 1.755774 0.000000 + 40 H 9.135582 7.478327 1.806557 1.794815 0.000000 + 41 H 3.523509 1.101372 5.901508 5.801086 7.264918 + 42 H 3.520667 1.102186 5.504987 5.929644 7.117864 + 43 H 2.397279 1.097508 7.085190 7.287826 8.572723 + 41 42 43 + 41 H 0.000000 + 42 H 1.752722 0.000000 + 43 H 1.795678 1.796849 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1701428 0.1378890 0.1254844 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3598.4642136401 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3598.3929317819 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24464 LenP2D= 63573. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.21D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.000509 0.003277 -0.006583 + Rot= 0.999997 -0.002460 0.000752 0.000090 Ang= -0.29 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7843 S= 0.5170 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25567565 A.U. after 23 cycles + NFock= 23 Conv=0.57D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7844 S= 0.5170 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7844, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.97331633D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24464 LenP2D= 63573. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000481256 -0.000765513 0.000495284 + 2 6 0.001240838 0.000415665 0.000098799 + 3 6 0.000342683 0.000797752 -0.000597410 + 4 6 0.000958467 0.000250279 -0.000281167 + 5 6 -0.001836703 -0.000912405 0.000115689 + 6 6 -0.000116356 -0.000006608 -0.000110082 + 7 1 -0.000364383 -0.000075981 -0.000370721 + 8 1 -0.000910694 -0.000854239 0.000411956 + 9 6 0.003407545 -0.001839897 0.001193261 + 10 1 -0.001249066 0.003232204 -0.003240617 + 11 1 -0.001565240 0.000550754 0.003334266 + 12 1 -0.000370318 -0.001617330 -0.000915345 + 13 1 -0.000131870 0.000509261 -0.000175771 + 14 1 0.000268542 0.000248442 0.000056015 + 15 53 0.000612698 0.000238021 -0.000077819 + 16 35 0.000405057 0.000151936 -0.000431523 + 17 28 -0.000448376 -0.000407290 0.000609527 + 18 7 0.002619304 0.001161024 -0.001648578 + 19 6 0.003159354 0.003304265 -0.005664592 + 20 6 0.004479715 -0.003375089 0.003931711 + 21 6 -0.004328926 -0.005053409 0.008812350 + 22 6 -0.007399326 -0.004027165 0.006967593 + 23 6 -0.000798620 0.002546116 -0.004356416 + 24 6 0.000423469 0.000499291 -0.000748956 + 25 6 -0.000016685 -0.000080870 0.000272296 + 26 6 -0.000011624 0.000200387 -0.000091369 + 27 6 -0.000198765 0.000023213 0.000078055 + 28 6 0.000180263 0.000075990 0.000005795 + 29 7 0.000321850 -0.000198413 0.000278454 + 30 6 -0.004215314 0.003316222 -0.004092375 + 31 1 -0.001937228 0.001398201 -0.001936651 + 32 1 0.000728098 0.003521354 -0.005309070 + 33 1 0.004575956 0.000386616 -0.001763230 + 34 1 -0.000048182 -0.000049218 0.000023868 + 35 1 -0.000063581 -0.000078052 -0.000062190 + 36 1 -0.000008419 -0.000088311 -0.000109244 + 37 6 -0.000850382 0.000272204 0.000226705 + 38 1 -0.000899720 0.000505128 0.002162789 + 39 1 -0.000174848 -0.000699201 0.000141997 + 40 1 0.003854979 -0.003351313 0.002920888 + 41 1 0.000242509 0.000323971 0.000295044 + 42 1 0.000585126 -0.000494220 -0.000434915 + 43 1 0.000019427 0.000046230 -0.000014299 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008812350 RMS 0.002179012 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 35 Step number 1 out of a maximum of 40 + Point Number: 35 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26124 + NET REACTION COORDINATE UP TO THIS POINT = 9.78275 + # OF POINTS ALONG THE PATH = 35 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.049777 -1.674912 -1.524431 + 2 6 0 -0.215664 -0.797634 -2.222972 + 3 6 0 1.163747 -0.883614 -2.055392 + 4 6 0 1.739217 -1.837427 -1.204592 + 5 6 0 0.879312 -2.685052 -0.497978 + 6 6 0 -0.505567 -2.609495 -0.644002 + 7 1 0 -0.644896 -0.056975 -2.900909 + 8 1 0 1.807025 -0.201669 -2.614917 + 9 6 0 3.230462 -1.950732 -1.082889 + 10 1 0 3.517971 -2.725603 -0.372044 + 11 1 0 3.682052 -2.202669 -2.051875 + 12 1 0 3.676190 -0.996869 -0.758947 + 13 1 0 1.306007 -3.425631 0.186760 + 14 1 0 -1.155310 -3.276592 -0.077344 + 15 53 0 -3.108727 -1.608495 -1.840332 + 16 35 0 -3.351967 -1.316071 2.539439 + 17 28 0 -1.803810 -0.002860 1.494542 + 18 7 0 -1.635287 1.488379 0.206408 + 19 6 0 -2.664778 2.103557 -0.402355 + 20 6 0 -2.434554 3.019217 -1.429497 + 21 6 0 -1.133098 3.311559 -1.804592 + 22 6 0 -0.080042 2.695406 -1.139877 + 23 6 0 -0.368151 1.783766 -0.135988 + 24 6 0 0.657995 1.067275 0.646688 + 25 6 0 2.022340 1.347040 0.571796 + 26 6 0 2.895821 0.614115 1.364950 + 27 6 0 2.385982 -0.382921 2.190583 + 28 6 0 1.008403 -0.613461 2.227025 + 29 7 0 0.173344 0.121565 1.472303 + 30 6 0 -4.041745 1.772842 0.080079 + 31 1 0 -3.285971 3.502765 -1.910950 + 32 1 0 -0.938786 4.020583 -2.615225 + 33 1 0 0.955779 2.904450 -1.425820 + 34 1 0 2.394202 2.132401 -0.085935 + 35 1 0 3.969217 0.815825 1.337743 + 36 1 0 3.047666 -0.985571 2.816047 + 37 6 0 0.403552 -1.667701 3.090627 + 38 1 0 -4.099594 1.854653 1.180132 + 39 1 0 -4.284535 0.727116 -0.162930 + 40 1 0 -4.786592 2.433922 -0.366501 + 41 1 0 -0.173160 -2.373729 2.476078 + 42 1 0 -0.322341 -1.226374 3.790780 + 43 1 0 1.168067 -2.214380 3.656313 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.397613 0.000000 + 3 C 2.409929 1.392210 0.000000 + 4 C 2.811974 2.437176 1.401708 0.000000 + 5 C 2.407358 2.781533 2.398254 1.399002 0.000000 + 6 C 1.394548 2.420750 2.785192 2.439140 1.394604 + 7 H 2.162484 1.091977 2.160883 3.425127 3.873509 + 8 H 3.394249 2.144777 1.091753 2.160861 3.392532 + 9 C 4.311784 3.808570 2.521074 1.500487 2.531650 + 10 H 4.826621 4.591626 3.430592 2.155449 2.641974 + 11 H 4.790296 4.146756 2.842847 2.150791 3.240779 + 12 H 4.835336 4.162882 2.829482 2.158008 3.277284 + 13 H 3.397486 3.876682 3.392541 2.155440 1.095168 + 14 H 2.161153 3.410556 3.875183 3.423473 2.160217 + 15 I 2.084102 3.028816 4.338864 4.894807 4.343426 + 16 Br 4.684430 5.725883 6.456869 6.341114 5.385511 + 17 Ni 3.532495 4.119925 4.710005 4.817053 4.285257 + 18 N 3.653086 3.625337 4.310067 4.943600 4.923097 + 19 C 4.259590 4.210666 5.129651 5.964068 5.958228 + 20 C 4.895045 4.485691 5.345241 6.407647 6.662440 + 21 C 4.995030 4.231099 4.789351 5.926403 6.458822 + 22 C 4.493100 3.659620 3.898021 4.884718 5.502883 + 23 C 3.788778 3.323008 3.625705 4.323881 4.653765 + 24 C 3.892278 3.532154 3.370903 3.610203 3.929274 + 25 C 4.792105 4.173610 3.551777 3.657396 4.325355 + 26 C 5.399622 4.954549 4.116068 3.735015 4.292006 + 27 C 5.222549 5.140040 4.446668 3.749814 3.846845 + 28 C 4.408652 4.618954 4.293741 3.715936 3.425463 + 29 N 3.701861 3.827704 3.799463 3.668157 3.501071 + 30 C 4.838733 5.152697 6.222069 6.935701 6.665116 + 31 H 5.653167 5.293163 6.249894 7.366757 7.591781 + 32 H 5.800071 4.887943 5.365185 6.593775 7.263178 + 33 H 5.000254 3.963983 3.845653 4.811249 5.666504 + 34 H 5.331594 4.468046 3.806459 4.176114 5.066806 + 35 H 6.291750 5.726706 4.719335 4.298385 5.017322 + 36 H 6.008659 6.006359 5.224028 4.313147 4.309612 + 37 C 4.838489 5.419850 5.260627 4.501301 3.760243 + 38 H 5.392019 5.805226 6.757919 7.308219 6.943664 + 39 H 4.252891 4.808778 5.988292 6.629293 6.198424 + 40 H 5.673368 5.897696 7.018898 7.844297 7.636992 + 41 H 4.154621 4.956506 4.953987 4.182360 3.170114 + 42 H 5.383477 6.029960 6.041827 5.438487 4.686699 + 43 H 5.661269 6.203860 5.864685 4.908839 4.190828 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.410043 0.000000 + 8 H 3.876882 2.472781 0.000000 + 9 C 3.818966 4.680801 2.726261 0.000000 + 10 H 4.034390 5.553935 3.785242 1.090133 0.000000 + 11 H 4.436639 4.903809 2.799419 1.098335 1.766980 + 12 H 4.483399 4.913571 2.751498 1.101575 1.778552 + 13 H 2.153612 4.968658 4.300505 2.736944 2.386438 + 14 H 1.090086 4.312653 4.966877 4.690844 4.714869 + 15 I 3.034740 3.098790 5.171438 6.393447 6.878731 + 16 Br 4.461976 6.205718 7.377295 7.540054 7.593389 + 17 Ni 3.612942 4.545987 5.474057 5.981743 6.262493 + 18 N 4.334978 3.608935 4.760845 6.096334 6.681940 + 19 C 5.189744 3.871768 5.496046 7.187088 7.845259 + 20 C 6.001699 3.851089 5.456218 7.544066 8.339887 + 21 C 6.066271 3.575930 4.652282 6.874098 7.754481 + 22 C 5.344992 3.316006 3.758964 5.705198 6.551535 + 23 C 4.424669 3.333122 3.849471 5.271917 5.957522 + 24 C 4.066742 3.942956 3.683551 4.326359 4.858312 + 25 C 4.850015 4.598378 3.549647 3.882376 4.440064 + 26 C 5.098724 5.584316 4.205986 3.561228 3.815487 + 27 C 4.620991 5.934286 4.843642 3.726500 3.651933 + 28 C 3.810388 5.416528 4.924609 4.204923 4.185002 + 29 N 3.521130 4.452682 4.413475 4.491035 4.763876 + 30 C 5.677475 4.875767 6.735712 8.252423 8.808504 + 31 H 6.833412 4.541701 6.336956 8.537576 9.351707 + 32 H 6.930464 4.098106 5.036556 7.442264 8.390803 + 33 H 5.757635 3.675335 3.433154 5.372576 6.274773 + 34 H 5.586204 4.685463 3.491189 4.285466 4.994489 + 35 H 5.973594 6.325977 4.618861 3.749541 3.958372 + 36 H 5.218672 6.868834 5.625749 4.020778 3.662352 + 37 C 3.957389 6.292232 6.055759 5.048739 4.775861 + 38 H 6.014408 5.678393 7.315668 8.563406 9.023042 + 39 H 5.064089 4.621504 6.631892 8.030714 8.534876 + 40 H 6.621196 5.457237 7.448322 9.165781 9.776835 + 41 H 3.146582 5.873829 5.878538 4.942652 4.675474 + 42 H 4.649074 6.800752 6.827677 6.074517 5.858736 + 43 H 4.631401 7.137113 6.617220 5.175231 4.691594 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.767952 0.000000 + 13 H 3.486074 3.522927 0.000000 + 14 H 5.334056 5.385639 2.479928 0.000000 + 15 I 6.820006 6.897723 5.186614 3.115529 0.000000 + 16 Br 8.446517 7.770214 5.628682 3.939099 4.396257 + 17 Ni 6.892816 6.008049 4.805894 3.688997 3.924571 + 18 N 6.855493 5.943076 5.727049 4.797483 3.993845 + 19 C 7.845174 7.067367 6.832723 5.597333 4.005521 + 20 C 8.066494 7.343008 7.624969 6.565211 4.694573 + 21 C 7.324858 6.541038 7.436696 6.810846 5.302011 + 22 C 6.243095 5.280841 6.414686 6.160353 5.309156 + 23 C 5.997202 4.947393 5.481313 5.121551 4.682199 + 24 C 5.207658 3.917397 4.562637 4.762507 5.247209 + 25 C 4.715796 3.162278 4.841465 5.647727 6.393857 + 26 C 4.497458 2.777622 4.498355 5.799093 7.160198 + 27 C 4.794761 3.277391 3.799966 5.104662 6.924026 + 28 C 5.289894 4.022452 3.487055 4.133284 5.872329 + 29 N 5.489348 4.301082 3.939309 3.964114 4.973797 + 30 C 8.944661 8.242681 7.458818 5.818340 3.998993 + 31 H 9.006952 8.369319 8.572591 7.339041 5.114820 + 32 H 7.771640 7.065310 8.266579 7.728939 6.082403 + 33 H 5.822987 4.802671 6.541636 6.669361 6.087587 + 34 H 4.931157 3.448009 5.670119 6.469646 6.881457 + 35 H 4.547888 2.787083 5.138813 6.709033 8.128640 + 36 H 5.057711 3.629841 3.987534 5.593344 7.744100 + 37 C 6.122098 5.096998 3.512433 3.880028 6.054252 + 38 H 9.352098 8.506116 7.621595 6.048118 4.700895 + 39 H 8.695877 8.167037 6.972930 5.082230 3.106651 + 40 H 9.800837 9.140187 8.471140 6.773463 4.618284 + 41 H 5.949309 5.213312 2.921542 2.880927 5.275845 + 42 H 7.150171 6.061430 4.525175 4.456413 6.294394 + 43 H 6.237281 5.221832 3.677493 4.523999 6.990792 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.283227 0.000000 + 18 N 4.031745 1.977747 0.000000 + 19 C 4.562920 2.962512 1.344949 0.000000 + 20 C 5.948851 4.252151 2.378755 1.395155 0.000000 + 21 C 6.723760 4.724353 2.760489 2.402411 1.385621 + 22 C 6.350969 4.146345 2.384991 2.752287 2.394255 + 23 C 5.066563 2.812788 1.345408 2.334034 2.733043 + 24 C 5.034147 2.815053 2.372829 3.635270 4.205291 + 25 C 6.312445 4.160903 3.678550 4.846686 5.163841 + 26 C 6.643786 4.741727 4.757888 6.021799 6.481229 + 27 C 5.823790 4.264185 4.858942 6.198070 6.922216 + 28 C 4.427650 2.969495 3.935699 5.271440 6.198423 + 29 N 3.953908 1.981189 2.596501 3.936695 4.859831 + 30 C 4.008196 3.187817 2.426503 1.496046 2.532851 + 31 H 6.559840 5.107209 3.356443 2.149307 1.091113 + 32 H 7.802173 5.816060 3.854710 3.398652 2.155460 + 33 H 7.217531 4.959465 3.373878 3.846732 3.392277 + 34 H 7.197431 4.967952 4.091090 5.068948 5.090037 + 35 H 7.719377 5.832895 5.756971 6.978258 7.315793 + 36 H 6.414128 5.123369 5.904295 7.247954 8.007352 + 37 C 3.812004 3.192433 4.736711 5.986482 7.103067 + 38 H 3.529895 2.969820 2.674902 2.150561 3.307375 + 39 H 3.513844 3.071495 2.781087 2.139048 3.206298 + 40 H 4.956318 4.277660 3.339610 2.147678 2.646623 + 41 H 3.350742 3.040305 4.712229 5.877043 7.032161 + 42 H 3.279105 2.994068 4.684169 5.844470 7.052501 + 43 H 4.741843 4.289071 5.785419 7.057483 8.138481 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389395 0.000000 + 23 C 2.388208 1.386322 0.000000 + 24 C 3.775394 2.527315 1.476115 0.000000 + 25 C 4.411728 3.027858 2.531034 1.394746 0.000000 + 26 C 5.792615 4.411540 3.778148 2.393558 1.388971 + 27 C 6.480319 5.162299 4.206270 2.733609 2.396971 + 28 C 6.020444 4.844517 3.636678 2.333479 2.758880 + 29 N 4.756143 3.675914 2.375442 1.345695 2.394053 + 30 C 3.792079 4.246705 3.679959 4.786066 6.098871 + 31 H 2.163962 3.394755 3.823496 5.294146 6.244145 + 32 H 1.094349 2.161062 3.387565 4.681006 5.106193 + 33 H 2.161624 1.094710 2.161571 2.785530 2.748371 + 34 H 4.097078 2.747663 2.784716 2.164635 1.089809 + 35 H 6.491269 5.105675 4.682045 3.391899 2.158516 + 36 H 7.569308 6.243515 5.296370 3.825026 3.395442 + 37 C 7.149650 6.096534 4.787399 3.676639 4.248959 + 38 H 4.453229 4.716577 3.957381 4.851719 6.172991 + 39 H 4.393854 4.744086 4.056514 5.019939 6.379719 + 40 H 4.023228 4.776829 4.471964 5.704191 6.958683 + 41 H 7.181095 6.227354 4.913825 3.984720 4.721296 + 42 H 7.249714 6.304795 4.947984 4.013377 4.741503 + 43 H 8.102645 6.976189 5.720724 4.481883 4.788292 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391290 0.000000 + 28 C 2.410905 1.397212 0.000000 + 29 N 2.768756 2.380378 1.344318 0.000000 + 30 C 7.150060 7.100508 5.983963 4.736241 0.000000 + 31 H 7.569040 8.005759 7.246226 5.903031 2.743724 + 32 H 6.492305 7.317153 6.979492 5.757349 4.684588 + 33 H 4.098511 5.092215 5.071661 4.093381 5.340741 + 34 H 2.159139 3.392558 3.848374 3.376948 6.448121 + 35 H 1.092523 2.161241 3.405892 3.861186 8.165360 + 36 H 2.165118 1.091887 2.154996 3.360524 8.084189 + 37 C 3.794213 2.527997 1.490998 2.423518 6.376630 + 38 H 7.106962 6.934727 5.768812 4.620276 1.104606 + 39 H 7.341982 7.160098 5.960220 4.786791 1.100702 + 40 H 8.082641 8.119057 7.042363 5.773141 1.091447 + 41 H 4.424981 3.254847 2.134634 2.711849 6.156364 + 42 H 4.430419 3.256847 2.142865 2.727265 6.049675 + 43 H 4.029375 2.643090 2.152045 3.349032 7.471916 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.504679 0.000000 + 33 H 4.311122 2.499964 0.000000 + 34 H 6.121515 4.590354 2.111968 0.000000 + 35 H 8.391150 7.070002 4.591344 2.498180 0.000000 + 36 H 9.088708 8.393575 6.123862 4.309323 2.505926 + 37 C 8.084681 8.167938 6.450412 5.337978 4.685560 + 38 H 3.596254 5.393209 5.783585 6.621892 8.136935 + 39 H 3.428838 5.296670 5.813482 6.825415 8.389536 + 40 H 2.404082 4.730736 5.858189 7.192596 9.065697 + 41 H 7.966730 8.209433 6.660217 5.784502 5.350546 + 42 H 7.978570 8.303461 6.775707 5.804300 5.348405 + 43 H 9.138852 9.090973 7.216340 5.865350 4.733323 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.744455 0.000000 + 38 H 7.862977 6.027876 0.000000 + 39 H 8.097455 6.188614 1.763337 0.000000 + 40 H 9.121246 7.464090 1.788740 1.790723 0.000000 + 41 H 3.523674 1.099428 5.914015 5.786451 7.244137 + 42 H 3.516395 1.100866 5.529543 5.928485 7.114091 + 43 H 2.397689 1.096969 7.101884 7.278042 8.558487 + 41 42 43 + 41 H 0.000000 + 42 H 1.751320 0.000000 + 43 H 1.793666 1.793197 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1704744 0.1385009 0.1252600 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3600.8005780301 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3600.7291781951 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24465 LenP2D= 63580. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.22D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.003639 0.008144 -0.008005 + Rot= 0.999994 -0.003327 0.001381 0.000147 Ang= -0.41 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7843 S= 0.5170 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 4 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25590007 A.U. after 22 cycles + NFock= 22 Conv=0.76D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7833 S= 0.5165 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7833, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.98054377D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24465 LenP2D= 63580. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000309115 0.001267625 -0.000617566 + 2 6 -0.000503405 -0.001187597 0.000309919 + 3 6 -0.001663063 -0.001472878 0.000636171 + 4 6 -0.000618784 0.000238977 -0.000208912 + 5 6 0.001228916 0.000413495 0.000533797 + 6 6 0.000352847 0.000434057 -0.000284616 + 7 1 0.000425748 -0.000188444 0.000148838 + 8 1 0.001112915 0.000967836 -0.000582778 + 9 6 -0.002730989 0.004852153 -0.002777418 + 10 1 0.001545669 -0.003439419 0.004446980 + 11 1 0.000944086 -0.000676201 -0.002043409 + 12 1 -0.000065201 -0.000768668 0.000405053 + 13 1 -0.001012233 0.000364115 -0.000709079 + 14 1 -0.000829347 -0.000470575 0.000312206 + 15 53 0.001331351 -0.000282719 0.000271225 + 16 35 0.000059567 -0.000074247 -0.000136562 + 17 28 0.000120187 -0.000001297 -0.000431189 + 18 7 -0.002860930 -0.000600949 0.000281702 + 19 6 -0.002526359 -0.002167231 0.004619153 + 20 6 -0.004081873 0.000484099 0.001370738 + 21 6 0.003314449 0.002799745 -0.004220959 + 22 6 0.005940595 0.003436887 -0.006333875 + 23 6 -0.000103030 -0.003212586 0.005397014 + 24 6 0.000099071 -0.000382625 0.000064677 + 25 6 -0.000001725 -0.000011103 -0.000240718 + 26 6 0.000263459 -0.000134208 0.000127510 + 27 6 0.000125339 -0.000096659 0.000002252 + 28 6 0.000499720 -0.000173548 0.000065877 + 29 7 0.000402794 0.000328552 -0.000363764 + 30 6 0.004671899 -0.001023724 0.003201587 + 31 1 0.000343911 -0.000048284 -0.000673629 + 32 1 0.000226563 -0.000751371 0.001361231 + 33 1 -0.003080978 -0.000167172 0.001289374 + 34 1 -0.000011102 -0.000016042 0.000002123 + 35 1 -0.000195040 0.000031599 0.000034225 + 36 1 -0.000367554 0.000300078 -0.000193704 + 37 6 -0.000042016 0.000824602 0.000304914 + 38 1 0.001079890 -0.000463385 -0.002846560 + 39 1 -0.000449191 -0.000181568 0.000218027 + 40 1 -0.003050201 0.001848346 -0.002389443 + 41 1 -0.000555761 -0.000502059 -0.000266894 + 42 1 -0.000112746 -0.000036245 -0.000114208 + 43 1 0.000463435 -0.000061363 0.000030689 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006333875 RMS 0.001761494 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 36 Step number 1 out of a maximum of 40 + Point Number: 36 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26237 + NET REACTION COORDINATE UP TO THIS POINT = 10.04513 + # OF POINTS ALONG THE PATH = 36 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.044537 -1.651017 -1.539797 + 2 6 0 -0.204933 -0.789877 -2.244000 + 3 6 0 1.171357 -0.884563 -2.072080 + 4 6 0 1.739139 -1.831308 -1.209345 + 5 6 0 0.871873 -2.667332 -0.498168 + 6 6 0 -0.510880 -2.583237 -0.648632 + 7 1 0 -0.625962 -0.052293 -2.930049 + 8 1 0 1.825274 -0.207887 -2.631802 + 9 6 0 3.228182 -1.953147 -1.081533 + 10 1 0 3.507439 -2.715118 -0.323963 + 11 1 0 3.688669 -2.241690 -2.046129 + 12 1 0 3.682420 -1.002198 -0.771813 + 13 1 0 1.284257 -3.412903 0.185334 + 14 1 0 -1.171521 -3.243622 -0.082072 + 15 53 0 -3.094331 -1.586145 -1.867356 + 16 35 0 -3.345922 -1.336964 2.519714 + 17 28 0 -1.801308 -0.013331 1.491481 + 18 7 0 -1.641531 1.487203 0.220335 + 19 6 0 -2.672315 2.104961 -0.380918 + 20 6 0 -2.443474 3.017526 -1.413283 + 21 6 0 -1.137463 3.303673 -1.806308 + 22 6 0 -0.081448 2.685852 -1.148056 + 23 6 0 -0.373045 1.779671 -0.125354 + 24 6 0 0.658319 1.061978 0.647076 + 25 6 0 2.022665 1.341478 0.567485 + 26 6 0 2.897307 0.611170 1.361818 + 27 6 0 2.389165 -0.383618 2.191264 + 28 6 0 1.012831 -0.615733 2.229903 + 29 7 0 0.177317 0.116976 1.474042 + 30 6 0 -4.041801 1.772449 0.096352 + 31 1 0 -3.290147 3.492635 -1.920105 + 32 1 0 -0.943311 4.008182 -2.620751 + 33 1 0 0.948658 2.897791 -1.421826 + 34 1 0 2.392764 2.126163 -0.091803 + 35 1 0 3.969748 0.814400 1.333950 + 36 1 0 3.050014 -0.982419 2.819219 + 37 6 0 0.406690 -1.663805 3.099984 + 38 1 0 -4.097156 1.865524 1.186312 + 39 1 0 -4.278024 0.715337 -0.124420 + 40 1 0 -4.803663 2.415833 -0.379322 + 41 1 0 -0.185336 -2.367836 2.492124 + 42 1 0 -0.310880 -1.218341 3.804443 + 43 1 0 1.174900 -2.214419 3.658046 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.393700 0.000000 + 3 C 2.404363 1.390214 0.000000 + 4 C 2.809013 2.436084 1.401076 0.000000 + 5 C 2.406349 2.780697 2.396906 1.398878 0.000000 + 6 C 1.395708 2.419699 2.782376 2.437700 1.393455 + 7 H 2.159612 1.091769 2.158503 3.423364 3.872465 + 8 H 3.392774 2.147287 1.094892 2.160163 3.392675 + 9 C 4.307832 3.806678 2.520632 1.499476 2.530329 + 10 H 4.830222 4.601608 3.444434 2.166080 2.641749 + 11 H 4.796718 4.160174 2.859953 2.160854 3.242174 + 12 H 4.832690 4.162202 2.830190 2.157592 3.278221 + 13 H 3.391696 3.872933 3.391337 2.157194 1.092296 + 14 H 2.162748 3.410145 3.874838 3.425976 2.163494 + 15 I 2.076814 3.020683 4.327842 4.884211 4.332945 + 16 Br 4.677032 5.732197 6.457170 6.325196 5.354184 + 17 Ni 3.527515 4.135850 4.721731 4.809809 4.260085 + 18 N 3.647312 3.649912 4.335063 4.948275 4.908524 + 19 C 4.254413 4.235462 5.154715 5.970044 5.945570 + 20 C 4.875277 4.494161 5.359787 6.406796 6.644289 + 21 C 4.962722 4.221177 4.789843 5.916015 6.434405 + 22 C 4.459757 3.646510 3.895022 4.870629 5.476108 + 23 C 3.771096 3.334591 3.643221 4.321519 4.632996 + 24 C 3.878463 3.540183 3.383200 3.603551 3.907039 + 25 C 4.775289 4.172447 3.556302 3.647476 4.304707 + 26 C 5.392123 4.958704 4.124049 3.730675 4.279078 + 27 C 5.226607 5.154217 4.462073 3.752663 3.840647 + 28 C 4.417603 4.639945 4.313289 3.719351 3.416329 + 29 N 3.701614 3.846080 3.816566 3.665469 3.482010 + 30 C 4.835358 5.173424 6.240097 6.936222 6.649008 + 31 H 5.625349 5.288040 6.252038 7.358211 7.568984 + 32 H 5.762398 4.869139 5.358340 6.579304 7.236210 + 33 H 4.967736 3.950398 3.844298 4.799416 5.641777 + 34 H 5.308372 4.459066 3.804970 4.163857 5.045378 + 35 H 6.283292 5.727424 4.724247 4.294617 5.007589 + 36 H 6.017757 6.022287 5.240585 4.320687 4.311414 + 37 C 4.861459 5.449403 5.286036 4.513733 3.764327 + 38 H 5.395944 5.828173 6.777708 7.312187 6.933650 + 39 H 4.249513 4.832014 6.004066 6.623346 6.172810 + 40 H 5.658356 5.907785 7.032702 7.844450 7.620000 + 41 H 4.184309 4.992115 4.987251 4.206226 3.185787 + 42 H 5.411687 6.064525 6.069757 5.451273 4.691582 + 43 H 5.679867 6.226347 5.882420 4.914939 4.191786 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.409368 0.000000 + 8 H 3.877225 2.474210 0.000000 + 9 C 3.816412 4.678106 2.723494 0.000000 + 10 H 4.033570 5.564829 3.800264 1.110179 0.000000 + 11 H 4.439128 4.918416 2.819860 1.107137 1.795225 + 12 H 4.483149 4.911462 2.745812 1.098437 1.779124 + 13 H 2.146243 4.964700 4.301289 2.741292 2.385125 + 14 H 1.092495 4.311982 4.969667 4.692721 4.714922 + 15 I 3.025509 3.094328 5.165896 6.381722 6.873136 + 16 Br 4.430472 6.224828 7.386082 7.521137 7.546811 + 17 Ni 3.584649 4.575247 5.494671 5.973195 6.227221 + 18 N 4.312999 3.650527 4.798620 6.102865 6.668407 + 19 C 5.169398 3.916551 5.535706 7.195482 7.837458 + 20 C 5.973957 3.876560 5.487284 7.548863 8.334458 + 21 C 6.032291 3.575882 4.668008 6.871557 7.745857 + 22 C 5.310098 3.312013 3.769723 5.698980 6.536796 + 23 C 4.396338 3.359519 3.881401 5.274186 5.941441 + 24 C 4.041471 3.960657 3.704779 4.322414 4.829788 + 25 C 4.827130 4.603321 3.560187 3.876478 4.410806 + 26 C 5.085458 5.592292 4.215343 3.557410 3.778665 + 27 C 4.616664 5.952193 4.859096 3.725395 3.607325 + 28 C 3.805093 5.443180 4.945966 4.202626 4.141584 + 29 N 3.502929 4.479947 4.436131 4.485994 4.726869 + 30 C 5.656360 4.914951 6.766618 8.253491 8.792379 + 31 H 6.801264 4.548009 6.353574 8.535125 9.342967 + 32 H 6.893697 4.084584 5.043849 7.436934 8.383744 + 33 H 5.724487 3.668400 3.446409 5.370626 6.265574 + 34 H 5.560544 4.681240 3.495916 4.279983 4.973369 + 35 H 5.962432 6.328775 4.622881 3.747505 3.926818 + 36 H 5.221932 6.887091 5.640348 4.023670 3.618159 + 37 C 3.967292 6.326503 6.081567 5.052684 4.737437 + 38 H 6.001656 5.715911 7.345217 8.566559 9.005169 + 39 H 5.034557 4.668873 6.662549 8.023715 8.510069 + 40 H 6.594787 5.481883 7.476655 9.170148 9.767504 + 41 H 3.164921 5.912348 5.912914 4.959344 4.656988 + 42 H 4.661847 6.841954 6.856342 6.077636 5.819247 + 43 H 4.639542 7.163859 6.634105 5.171831 4.641964 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.777713 0.000000 + 13 H 3.483154 3.532537 0.000000 + 14 H 5.336931 5.390777 2.476088 0.000000 + 15 I 6.816948 6.889526 5.169392 3.103493 0.000000 + 16 Br 8.435101 7.768128 5.585465 3.890072 4.401338 + 17 Ni 6.900733 6.014286 4.773241 3.647943 3.927777 + 18 N 6.888580 5.960363 5.707232 4.763724 3.989304 + 19 C 7.882158 7.084482 6.813364 5.563185 4.001482 + 20 C 8.103273 7.355015 7.602761 6.526252 4.671572 + 21 C 7.355278 6.545378 7.412405 6.770614 5.267198 + 22 C 6.269050 5.282989 6.390453 6.122356 5.276818 + 23 C 6.029780 4.960192 5.459487 5.086542 4.665692 + 24 C 5.229780 3.926736 4.541978 4.734783 5.236154 + 25 C 4.737684 3.168805 4.826534 5.625646 6.378328 + 26 C 4.514330 2.787784 4.492127 5.787884 7.152306 + 27 C 4.805897 3.291652 3.797518 5.101585 6.927279 + 28 C 5.299840 4.035636 3.475356 4.125825 5.882008 + 29 N 5.503136 4.310703 3.917414 3.941380 4.976870 + 30 C 8.970156 8.253240 7.433888 5.781982 4.004248 + 31 H 9.033396 8.374891 8.546608 7.296856 5.082827 + 32 H 7.800406 7.065399 8.240672 7.686718 6.040776 + 33 H 5.857618 4.806859 6.520771 6.633782 6.053919 + 34 H 4.957510 3.451415 5.655691 6.445061 6.858719 + 35 H 4.565482 2.795858 5.138216 6.701142 8.118632 + 36 H 5.066089 3.646346 3.995310 5.599276 7.751222 + 37 C 6.130890 5.114581 3.510648 3.887423 6.077635 + 38 H 9.377471 8.519383 7.604167 6.022583 4.716414 + 39 H 8.712358 8.169316 6.933779 5.032446 3.120220 + 40 H 9.828045 9.156997 8.447235 6.731289 4.599118 + 41 H 5.968213 5.241926 2.927995 2.892413 5.298902 + 42 H 7.160505 6.077441 4.523109 4.466259 6.328679 + 43 H 6.233570 5.232665 3.675330 4.533589 7.010786 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.279276 0.000000 + 18 N 4.020946 1.973054 0.000000 + 19 C 4.551292 2.958325 1.343743 0.000000 + 20 C 5.936705 4.246896 2.377753 1.396754 0.000000 + 21 C 6.717683 4.724258 2.767838 2.413383 1.393561 + 22 C 6.347627 4.148573 2.396479 2.763789 2.399901 + 23 C 5.054483 2.805164 1.346883 2.336186 2.734542 + 24 C 5.029478 2.814085 2.377443 3.638366 4.205992 + 25 C 6.309277 4.160775 3.683487 4.850279 5.165169 + 26 C 6.641826 4.741708 4.761456 6.024054 6.481950 + 27 C 5.823055 4.264607 4.861176 6.199009 6.922061 + 28 C 4.427516 2.971117 3.937809 5.272463 6.198340 + 29 N 3.952288 1.982988 2.599521 3.938701 4.859875 + 30 C 4.003171 3.186722 2.420337 1.487899 2.526631 + 31 H 6.560497 5.113448 3.364696 2.162511 1.095195 + 32 H 7.795351 5.815425 3.861944 3.410067 2.165610 + 33 H 7.205020 4.952202 3.375727 3.850131 3.394255 + 34 H 7.193454 4.967339 4.096490 5.073367 5.092154 + 35 H 7.717087 5.832242 5.760144 6.980209 7.316452 + 36 H 6.412754 5.122241 5.904560 7.246919 8.005751 + 37 C 3.811251 3.191646 4.734600 5.983356 7.099851 + 38 H 3.549399 2.982304 2.665771 2.131599 3.289327 + 39 H 3.474506 3.045687 2.768706 2.138960 3.213537 + 40 H 4.961139 4.291255 3.349779 2.153901 2.646054 + 41 H 3.324570 3.025946 4.705620 5.869016 7.025206 + 42 H 3.297890 3.003868 4.683635 5.842770 7.050901 + 43 H 4.743792 4.289127 5.783783 7.054880 8.135371 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389304 0.000000 + 23 C 2.394268 1.397180 0.000000 + 24 C 3.777449 2.531150 1.474939 0.000000 + 25 C 4.412653 3.029473 2.532087 1.394953 0.000000 + 26 C 5.793614 4.413247 3.777867 2.393146 1.388998 + 27 C 6.481805 5.164942 4.204324 2.733146 2.397277 + 28 C 6.022998 4.848558 3.633985 2.333610 2.759361 + 29 N 4.758611 3.679875 2.371818 1.344718 2.393023 + 30 C 3.794725 4.250559 3.675455 4.785310 6.097987 + 31 H 2.163956 3.397457 3.829473 5.299896 6.248324 + 32 H 1.094233 2.158749 3.393887 4.682310 5.106189 + 33 H 2.159738 1.086732 2.162853 2.781162 2.744623 + 34 H 4.097384 2.747843 2.787630 2.164885 1.089662 + 35 H 6.491634 5.106356 4.682005 3.390966 2.157873 + 36 H 7.569746 6.245121 5.293108 3.823345 3.395034 + 37 C 7.150660 6.099478 4.782083 3.675591 4.249312 + 38 H 4.447902 4.716792 3.949284 4.852938 6.173312 + 39 H 4.403562 4.747843 4.047428 5.008279 6.369416 + 40 H 4.033060 4.791991 4.483255 5.720111 6.974914 + 41 H 7.179768 6.229082 4.907977 3.984919 4.726364 + 42 H 7.253439 6.310516 4.943202 4.013499 4.740887 + 43 H 8.102809 6.977799 5.715156 4.479684 4.786928 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391327 0.000000 + 28 C 2.410417 1.396304 0.000000 + 29 N 2.766797 2.378502 1.343976 0.000000 + 30 C 7.148509 7.098915 5.983708 4.737043 0.000000 + 31 H 7.573536 8.011446 7.253749 5.910890 2.755017 + 32 H 6.492372 7.317703 6.981112 5.758873 4.688474 + 33 H 4.095674 5.088921 5.067948 4.088270 5.336285 + 34 H 2.159348 3.392846 3.848705 3.375931 6.447025 + 35 H 1.091884 2.160666 3.404610 3.858570 8.162991 + 36 H 2.164916 1.090694 2.152177 3.357165 8.080665 + 37 C 3.794720 2.528806 1.490940 2.422288 6.373282 + 38 H 7.108215 6.938366 5.775611 4.627238 1.095327 + 39 H 7.328378 7.142933 5.942031 4.771078 1.105454 + 40 H 8.098970 8.135208 7.059041 5.790498 1.104827 + 41 H 4.433368 3.264306 2.138745 2.709667 6.144429 + 42 H 4.427865 3.254129 2.143484 2.729867 6.050995 + 43 H 4.027816 2.641538 2.149803 3.346707 7.469588 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.502865 0.000000 + 33 H 4.309245 2.499987 0.000000 + 34 H 6.124166 4.589877 2.109458 0.000000 + 35 H 8.394516 7.069516 4.589314 2.498074 0.000000 + 36 H 9.093126 8.393213 6.120310 4.309212 2.506091 + 37 C 8.090536 8.168277 6.445825 5.338151 4.685697 + 38 H 3.598414 5.388084 5.773058 6.619711 8.136437 + 39 H 3.451633 5.309879 5.810730 6.818424 8.376300 + 40 H 2.413347 4.739398 5.865858 7.207991 9.081444 + 41 H 7.965723 8.207900 6.658212 5.789586 5.360291 + 42 H 7.989980 8.306602 6.770737 5.803114 5.344076 + 43 H 9.144555 9.090152 7.210477 5.863890 4.731421 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.744135 0.000000 + 38 H 7.865062 6.033484 0.000000 + 39 H 8.077594 6.164710 1.753186 0.000000 + 40 H 9.135591 7.476416 1.803664 1.798043 0.000000 + 41 H 3.534666 1.102564 5.910061 5.753465 7.242765 + 42 H 3.510261 1.099822 5.540823 5.908748 7.134158 + 43 H 2.395310 1.097613 7.109850 7.254302 8.572210 + 41 42 43 + 41 H 0.000000 + 42 H 1.749080 0.000000 + 43 H 1.798096 1.794755 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1706233 0.1390648 0.1252638 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3603.1509888071 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3603.0795216343 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24469 LenP2D= 63594. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.20D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.006800 0.004836 -0.006545 + Rot= 0.999996 -0.002634 0.000956 -0.000340 Ang= -0.32 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7833 S= 0.5165 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25604043 A.U. after 24 cycles + NFock= 24 Conv=0.40D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7836 S= 0.5167 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7836, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.97714679D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24469 LenP2D= 63594. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000089201 -0.001695348 0.001353964 + 2 6 -0.000089769 0.000903137 -0.001205794 + 3 6 0.002183613 0.000733036 0.000224550 + 4 6 -0.000700886 -0.000221543 -0.000314572 + 5 6 0.000133164 0.000411716 -0.000467752 + 6 6 -0.001209397 0.000305228 -0.000478394 + 7 1 0.000319576 -0.000160006 0.000033759 + 8 1 -0.000381340 -0.000420572 0.000101754 + 9 6 0.002437695 -0.006836668 0.002660107 + 10 1 -0.001636389 0.004479699 -0.005366382 + 11 1 -0.001266785 0.000575509 0.003327148 + 12 1 0.000542023 0.001657955 -0.000257910 + 13 1 0.000492121 -0.000333976 0.000748668 + 14 1 0.000426927 0.000547040 -0.000339752 + 15 53 -0.001357041 0.000172863 -0.000113116 + 16 35 -0.000423606 -0.000588428 0.000114522 + 17 28 0.000448981 0.000046986 0.000152540 + 18 7 0.001877731 -0.000287873 0.001117668 + 19 6 0.000397632 0.000759978 -0.001944362 + 20 6 0.000381627 0.001726956 -0.003416026 + 21 6 -0.000671848 0.000362226 -0.000720148 + 22 6 -0.002812995 -0.001320415 0.003548445 + 23 6 0.000380578 0.001612686 -0.002815173 + 24 6 -0.000508518 -0.000057547 0.000514978 + 25 6 0.000013531 0.000046400 -0.000084757 + 26 6 -0.000167104 -0.000085384 -0.000093882 + 27 6 0.000187721 0.000032533 -0.000120035 + 28 6 -0.000610675 0.000068739 0.000012588 + 29 7 -0.000481192 -0.000072971 0.000084867 + 30 6 -0.005127160 -0.001535291 -0.005011289 + 31 1 0.001523621 -0.001107247 0.002472846 + 32 1 -0.000547944 -0.000816035 0.001092066 + 33 1 0.001897066 0.000304560 -0.001043072 + 34 1 0.000078272 0.000018975 -0.000038525 + 35 1 0.000242765 0.000053811 -0.000034584 + 36 1 0.000325580 -0.000089841 0.000190835 + 37 6 -0.000101516 -0.001199193 -0.001175162 + 38 1 -0.000764452 0.001129197 0.003165095 + 39 1 0.000843086 0.002361549 0.000312132 + 40 1 0.003289433 -0.002596754 0.002621150 + 41 1 0.000909692 0.000669086 0.000589615 + 42 1 -0.000194846 0.000523734 0.000535659 + 43 1 -0.000189773 -0.000078505 0.000065728 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006836668 RMS 0.001587348 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 37 Step number 1 out of a maximum of 40 + Point Number: 37 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26612 + NET REACTION COORDINATE UP TO THIS POINT = 10.31125 + # OF POINTS ALONG THE PATH = 37 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.041142 -1.633189 -1.562674 + 2 6 0 -0.187398 -0.781738 -2.267770 + 3 6 0 1.189793 -0.883490 -2.080456 + 4 6 0 1.740185 -1.832576 -1.207967 + 5 6 0 0.861377 -2.654373 -0.496023 + 6 6 0 -0.521536 -2.560659 -0.660153 + 7 1 0 -0.594876 -0.043597 -2.961684 + 8 1 0 1.852808 -0.215937 -2.640689 + 9 6 0 3.228989 -1.964091 -1.066949 + 10 1 0 3.504436 -2.714496 -0.326712 + 11 1 0 3.682578 -2.257982 -2.021887 + 12 1 0 3.687996 -1.001020 -0.777940 + 13 1 0 1.263213 -3.396467 0.201202 + 14 1 0 -1.189942 -3.207590 -0.089094 + 15 53 0 -3.093941 -1.557294 -1.895923 + 16 35 0 -3.346876 -1.373779 2.498327 + 17 28 0 -1.799285 -0.019261 1.496989 + 18 7 0 -1.642750 1.485902 0.229400 + 19 6 0 -2.675593 2.097922 -0.379946 + 20 6 0 -2.448256 3.006331 -1.418220 + 21 6 0 -1.143577 3.289776 -1.817397 + 22 6 0 -0.087098 2.676978 -1.152866 + 23 6 0 -0.375629 1.776932 -0.124382 + 24 6 0 0.655107 1.061213 0.651735 + 25 6 0 2.020178 1.337770 0.565721 + 26 6 0 2.896955 0.608636 1.359074 + 27 6 0 2.390426 -0.383595 2.192610 + 28 6 0 1.013211 -0.614681 2.235210 + 29 7 0 0.175313 0.117734 1.481076 + 30 6 0 -4.046321 1.762961 0.102978 + 31 1 0 -3.298110 3.486809 -1.897331 + 32 1 0 -0.952748 3.993995 -2.623131 + 33 1 0 0.945249 2.885132 -1.440948 + 34 1 0 2.389630 2.119898 -0.097219 + 35 1 0 3.969680 0.812103 1.328316 + 36 1 0 3.053289 -0.978937 2.822279 + 37 6 0 0.409090 -1.661435 3.108447 + 38 1 0 -4.099098 1.893735 1.205267 + 39 1 0 -4.278858 0.711378 -0.102243 + 40 1 0 -4.800963 2.397245 -0.361892 + 41 1 0 -0.189004 -2.361146 2.508331 + 42 1 0 -0.296956 -1.208025 3.825988 + 43 1 0 1.180455 -2.217093 3.658546 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396785 0.000000 + 3 C 2.409817 1.393591 0.000000 + 4 C 2.810934 2.437831 1.401760 0.000000 + 5 C 2.408348 2.783124 2.398815 1.398042 0.000000 + 6 C 1.394537 2.420876 2.785463 2.438358 1.395769 + 7 H 2.164067 1.091974 2.160331 3.424687 3.875089 + 8 H 3.397891 2.149800 1.095023 2.163076 3.395365 + 9 C 4.311527 3.809414 2.520558 1.501240 2.531410 + 10 H 4.833126 4.597053 3.433041 2.160318 2.649159 + 11 H 4.786938 4.149273 2.847215 2.148563 3.231805 + 12 H 4.835306 4.157686 2.819818 2.161105 3.286766 + 13 H 3.395653 3.877745 3.395056 2.158475 1.094668 + 14 H 2.161555 3.411229 3.876868 3.424644 2.163227 + 15 I 2.081057 3.031131 4.340328 4.890587 4.336801 + 16 Br 4.677118 5.748782 6.464287 6.310729 5.321226 + 17 Ni 3.541339 4.165688 4.741264 4.809651 4.242055 + 18 N 3.647217 3.673704 4.355773 4.952027 4.892726 + 19 C 4.241635 4.248228 5.169310 5.969383 5.925196 + 20 C 4.850359 4.492514 5.366998 6.403301 6.621758 + 21 C 4.930615 4.206464 4.788525 5.909821 6.410833 + 22 C 4.433473 3.635353 3.894587 4.866013 5.454755 + 23 C 3.760388 3.343103 3.654397 4.321964 4.615709 + 24 C 3.878230 3.553842 3.395972 3.606924 3.894288 + 25 C 4.767425 4.170656 3.553278 3.643551 4.290376 + 26 C 5.391753 4.959876 4.119612 3.726571 4.269917 + 27 C 5.238254 5.167077 4.466599 3.753171 3.837079 + 28 C 4.436401 4.663282 4.327633 3.723873 3.412189 + 29 N 3.716168 3.872267 3.836160 3.671987 3.473353 + 30 C 4.831080 5.194923 6.260030 6.937587 6.630018 + 31 H 5.605380 5.294738 6.266923 7.359042 7.548452 + 32 H 5.726917 4.849708 5.354889 6.572937 7.212242 + 33 H 4.937184 3.925870 3.830311 4.789882 5.620145 + 34 H 5.291826 4.446556 3.793834 4.156633 5.028745 + 35 H 6.280574 5.723064 4.714078 4.289255 5.000622 + 36 H 6.034917 6.037345 5.245811 4.323867 4.315401 + 37 C 4.891150 5.480272 5.304660 4.520237 3.765992 + 38 H 5.426950 5.875504 6.817722 7.335279 6.941613 + 39 H 4.255897 4.864046 6.030180 6.627458 6.156733 + 40 H 5.641146 5.918048 7.043142 7.835422 7.589396 + 41 H 4.222457 5.030475 5.014131 4.220430 3.196158 + 42 H 5.456396 6.109633 6.099330 5.466326 4.702492 + 43 H 5.704172 6.249199 5.891920 4.913665 4.189685 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411455 0.000000 + 8 H 3.880432 2.474651 0.000000 + 9 C 3.819400 4.679772 2.725175 0.000000 + 10 H 4.042685 5.557080 3.784860 1.089462 0.000000 + 11 H 4.429504 4.907477 2.810858 1.097278 1.764584 + 12 H 4.490714 4.901876 2.730220 1.105315 1.781376 + 13 H 2.150776 4.969716 4.305780 2.743025 2.401428 + 14 H 1.091510 4.314711 4.971816 4.693554 4.726181 + 15 I 3.025084 3.110056 5.179212 6.390002 6.880416 + 16 Br 4.400821 6.257364 7.401810 7.503444 7.531191 + 17 Ni 3.569958 4.618544 5.522394 5.969898 6.222509 + 18 N 4.292212 3.690585 4.832452 6.108750 6.666793 + 19 C 5.140122 3.947259 5.565188 7.199724 7.832941 + 20 C 5.939553 3.888361 5.511496 7.553780 8.327892 + 21 C 5.996144 3.566768 4.684672 6.876455 7.738052 + 22 C 5.278669 3.306235 3.787586 5.704677 6.530669 + 23 C 4.372989 3.378265 3.907589 5.279864 5.938751 + 24 C 4.027840 3.979931 3.729028 4.327957 4.830322 + 25 C 4.812570 4.603180 3.566943 3.876742 4.406849 + 26 C 5.080137 5.593499 4.215242 3.551727 3.775462 + 27 C 4.621406 5.966102 4.865997 3.718318 3.608477 + 28 C 3.811221 5.469898 4.963699 4.199385 4.144740 + 29 N 3.499178 4.511910 4.462540 4.489027 4.729977 + 30 C 5.630290 4.956639 6.800255 8.257711 8.788981 + 31 H 6.768445 4.572098 6.387085 8.544289 9.337969 + 32 H 6.855853 4.067534 5.059148 7.443616 8.375194 + 33 H 5.693658 3.641713 3.446689 5.373110 6.256739 + 34 H 5.540704 4.668314 3.494788 4.280639 4.966571 + 35 H 5.958234 6.322301 4.614219 3.740745 3.923323 + 36 H 5.235318 6.902043 5.645116 4.015905 3.623788 + 37 C 3.984598 6.361748 6.101340 5.047511 4.742407 + 38 H 6.010022 5.778953 7.393732 8.587587 9.022000 + 39 H 5.013477 4.724204 6.700816 8.028484 8.506859 + 40 H 6.556162 5.514326 7.502952 9.165069 9.752475 + 41 H 3.192127 5.954564 5.939977 4.962152 4.669456 + 42 H 4.691004 6.893268 6.886482 6.078220 5.827946 + 43 H 4.654672 7.190502 6.643572 5.156627 4.640106 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.768442 0.000000 + 13 H 3.477298 3.546330 0.000000 + 14 H 5.327185 5.397938 2.477482 0.000000 + 15 I 6.813812 6.895940 5.173517 3.100535 0.000000 + 16 Br 8.404009 7.769317 5.533622 3.835358 4.405347 + 17 Ni 6.888045 6.020747 4.739564 3.612810 3.943796 + 18 N 6.887966 5.967945 5.681808 4.726028 3.985472 + 19 C 7.880115 7.089224 6.785296 5.517265 3.979172 + 20 C 8.103364 7.356792 7.575839 6.477865 4.633765 + 21 C 7.356032 6.544883 7.387369 6.723462 5.225339 + 22 C 6.270525 5.283897 6.367384 6.080791 5.246170 + 23 C 6.029104 4.965601 5.436531 5.050724 4.652380 + 24 C 5.227895 3.936392 4.521469 4.709109 5.234740 + 25 C 4.731672 3.171274 4.808209 5.603030 6.371444 + 26 C 4.501732 2.789904 4.477793 5.776114 7.153816 + 27 C 4.790091 3.299859 3.783347 5.099035 6.940602 + 28 C 5.286665 4.047567 3.455144 4.120613 5.901142 + 29 N 5.496878 4.323621 3.895023 3.922643 4.989776 + 30 C 8.967659 8.260463 7.404086 5.736041 3.990830 + 31 H 9.041468 8.378503 8.519918 7.247694 5.048234 + 32 H 7.806084 7.063384 8.216220 7.638091 5.994193 + 33 H 5.855090 4.802542 6.500480 6.596045 6.021396 + 34 H 4.953977 3.448081 5.638099 6.418375 6.842999 + 35 H 4.553208 2.793398 5.129075 6.692434 8.118159 + 36 H 5.049544 3.655805 3.989845 5.607851 7.770737 + 37 C 6.114893 5.127512 3.491695 3.895096 6.109484 + 38 H 9.391792 8.541167 7.599260 6.013491 4.747349 + 39 H 8.711290 8.176773 6.905144 4.989978 3.125410 + 40 H 9.818206 9.153344 8.405855 6.672935 4.572259 + 41 H 5.960089 5.261240 2.916105 2.909461 5.336880 + 42 H 7.150996 6.092523 4.512480 4.485928 6.378509 + 43 H 6.207222 5.239179 3.653902 4.543640 7.039738 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.287452 0.000000 + 18 N 4.028629 1.974032 0.000000 + 19 C 4.559362 2.961970 1.346341 0.000000 + 20 C 5.944091 4.251330 2.382266 1.398178 0.000000 + 21 C 6.725232 4.729147 2.773538 2.415338 1.393510 + 22 C 6.353424 4.150063 2.397786 2.762792 2.398740 + 23 C 5.062992 2.807481 1.347389 2.336276 2.735181 + 24 C 5.035371 2.811746 2.374632 3.637677 4.207024 + 25 C 6.316069 4.158977 3.681317 4.849988 5.165947 + 26 C 6.649307 4.740036 4.759693 6.024570 6.483330 + 27 C 5.830142 4.262663 4.859601 6.200042 6.924054 + 28 C 4.433488 2.968102 3.935715 5.273000 6.200083 + 29 N 3.957932 1.979408 2.596908 3.938555 4.861381 + 30 C 4.008248 3.188849 2.422787 1.491412 2.532553 + 31 H 6.553587 5.104941 3.356610 2.149185 1.087502 + 32 H 7.795780 5.813626 3.860514 3.405168 2.159592 + 33 H 7.216546 4.959782 3.383141 3.854338 3.395744 + 34 H 7.200704 4.966338 4.094964 5.073156 5.092735 + 35 H 7.725218 5.831001 5.758559 6.980770 7.317650 + 36 H 6.420511 5.121019 5.903494 7.248544 8.008194 + 37 C 3.816055 3.189115 4.733360 5.984724 7.102336 + 38 H 3.593673 3.005628 2.674376 2.140318 3.293302 + 39 H 3.461131 3.039680 2.767478 2.137775 3.217096 + 40 H 4.951347 4.278436 3.339832 2.146419 2.649914 + 41 H 3.308648 3.016661 4.701775 5.865881 7.023662 + 42 H 3.330491 3.015691 4.690827 5.854663 7.063328 + 43 H 4.749106 4.287381 5.782880 7.056761 8.137889 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390422 0.000000 + 23 C 2.396819 1.396822 0.000000 + 24 C 3.781319 2.533406 1.475476 0.000000 + 25 C 4.415758 3.031110 2.531599 1.395457 0.000000 + 26 C 5.796928 4.415025 3.778275 2.393958 1.389166 + 27 C 6.485599 5.166956 4.205638 2.733697 2.397280 + 28 C 6.026620 4.850233 3.635432 2.333292 2.759211 + 29 N 4.762484 3.681880 2.373599 1.344679 2.393719 + 30 C 3.800648 4.253001 3.677753 4.785082 6.098961 + 31 H 2.164999 3.394209 3.822031 5.292370 6.242530 + 32 H 1.086990 2.155357 3.390012 4.680935 5.105153 + 33 H 2.160705 1.091814 2.169371 2.791089 2.752547 + 34 H 4.100145 2.749347 2.786579 2.165714 1.089820 + 35 H 6.494596 5.107981 4.682194 3.392081 2.158341 + 36 H 7.573783 6.247361 5.294818 3.824232 3.395071 + 37 C 7.154664 6.101379 4.784281 3.675429 4.249270 + 38 H 4.452026 4.719154 3.955482 4.858185 6.177674 + 39 H 4.406798 4.747446 4.046120 5.003486 6.365248 + 40 H 4.036282 4.787945 4.474905 5.707987 6.964977 + 41 H 7.180255 6.228759 4.908126 3.983970 4.726119 + 42 H 7.266002 6.318724 4.951928 4.016435 4.741258 + 43 H 8.106336 6.979134 5.717008 4.479307 4.786205 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391358 0.000000 + 28 C 2.410936 1.397117 0.000000 + 29 N 2.768249 2.379986 1.344330 0.000000 + 30 C 7.149777 7.099716 5.983181 4.735834 0.000000 + 31 H 7.567488 8.004192 7.244833 5.901608 2.744579 + 32 H 6.491442 7.316520 6.979138 5.756947 4.688217 + 33 H 4.102646 5.096651 5.076164 4.097501 5.344038 + 34 H 2.159185 3.392756 3.848724 3.376815 6.448950 + 35 H 1.092284 2.161190 3.405712 3.860402 8.164671 + 36 H 2.164671 1.091010 2.153892 3.359204 8.081897 + 37 C 3.795129 2.529293 1.491040 2.422485 6.372599 + 38 H 7.114765 6.948021 5.786937 4.636900 1.111274 + 39 H 7.323816 7.137552 5.935327 4.764342 1.096365 + 40 H 8.088187 8.122476 7.044235 5.775468 1.089910 + 41 H 4.434359 3.265554 2.137769 2.707919 6.137824 + 42 H 4.425719 3.251096 2.144567 2.734829 6.061790 + 43 H 4.027244 2.640968 2.149786 3.347103 7.470079 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506940 0.000000 + 33 H 4.310034 2.495902 0.000000 + 34 H 6.120395 4.589549 2.115993 0.000000 + 35 H 8.389257 7.068852 4.594938 2.497806 0.000000 + 36 H 9.086136 8.392310 6.127802 4.308908 2.505897 + 37 C 8.081187 8.166363 6.454125 5.338288 4.686689 + 38 H 3.578490 5.382123 5.781934 6.622025 8.141882 + 39 H 3.447786 5.309751 5.814518 6.815621 8.372277 + 40 H 2.409002 4.740419 5.866970 7.200806 9.071585 + 41 H 7.954558 8.203842 6.663840 5.789473 5.362517 + 42 H 7.987790 8.311571 6.785103 5.803824 5.340736 + 43 H 9.135634 9.087774 7.217538 5.863222 4.731361 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.745812 0.000000 + 38 H 7.875507 6.048561 0.000000 + 39 H 8.072816 6.157567 1.771966 0.000000 + 40 H 9.122873 7.460616 1.789448 1.783861 0.000000 + 41 H 3.538577 1.098841 5.923751 5.743031 7.221539 + 42 H 3.504861 1.104059 5.562857 5.913599 7.128982 + 43 H 2.395805 1.098347 7.126792 7.247314 8.557651 + 41 42 43 + 41 H 0.000000 + 42 H 1.754298 0.000000 + 43 H 1.794202 1.796941 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1707079 0.1392814 0.1248914 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3601.4578031030 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3601.3863283014 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24471 LenP2D= 63587. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.22D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.000163 0.002052 -0.006405 + Rot= 0.999995 -0.002852 0.001122 -0.000203 Ang= -0.35 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7836 S= 0.5167 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25607767 A.U. after 23 cycles + NFock= 23 Conv=0.45D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7839 S= 0.5168 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7839, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10151044D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.97911181D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24471 LenP2D= 63587. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000476432 0.000140969 -0.000178174 + 2 6 0.001150698 -0.000204703 0.000450676 + 3 6 -0.001555836 -0.000388386 -0.000285588 + 4 6 0.000769984 0.000658516 0.000434773 + 5 6 -0.001092967 -0.000488373 -0.000039954 + 6 6 0.001139093 0.000111139 0.000342185 + 7 1 0.000110836 -0.000424959 0.000130793 + 8 1 -0.000348580 -0.000511369 0.000367644 + 9 6 -0.002064646 0.007528951 -0.002812334 + 10 1 0.001088981 -0.003555723 0.005048725 + 11 1 0.001362459 -0.000996505 -0.002693439 + 12 1 -0.001101082 -0.002877336 -0.000046248 + 13 1 -0.000258318 0.000666688 -0.000380944 + 14 1 -0.000104350 0.000067690 -0.000136467 + 15 53 0.000228052 0.000369025 -0.000301354 + 16 35 0.000588054 0.000256076 -0.000503987 + 17 28 -0.000852107 -0.000578184 0.000521353 + 18 7 0.000029034 0.000847375 -0.001804046 + 19 6 0.001250768 -0.000416899 -0.000447068 + 20 6 0.002776936 -0.001256010 0.001866567 + 21 6 -0.001688728 -0.002361190 0.004773815 + 22 6 0.000029650 -0.000719468 0.000498836 + 23 6 0.000027237 0.000823930 -0.001229053 + 24 6 0.000555514 0.000327695 -0.000622335 + 25 6 -0.000125311 -0.000076167 0.000222392 + 26 6 -0.000146738 0.000158955 -0.000049913 + 27 6 -0.000384031 0.000135528 0.000017715 + 28 6 0.000057650 0.000147031 -0.000067657 + 29 7 0.000245773 -0.000096724 0.000235870 + 30 6 0.003720250 0.002785159 0.009942288 + 31 1 -0.001816208 0.000981259 -0.001624257 + 32 1 0.000526360 0.001983446 -0.002941853 + 33 1 -0.001197484 -0.000448330 0.000612192 + 34 1 -0.000088581 -0.000019539 0.000011356 + 35 1 -0.000022456 -0.000073740 -0.000077626 + 36 1 0.000076845 -0.000166811 -0.000023774 + 37 6 0.000333377 0.001231715 0.002284584 + 38 1 0.000132065 -0.002077628 -0.006673230 + 39 1 -0.000380581 -0.002980323 0.000347747 + 40 1 -0.003443470 0.002719761 -0.003070361 + 41 1 -0.000796013 -0.000506327 -0.000599485 + 42 1 0.001204490 -0.000972462 -0.001414428 + 43 1 -0.000413049 0.000256248 -0.000085934 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009942288 RMS 0.001838138 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 38 Step number 1 out of a maximum of 40 + Point Number: 38 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26688 + NET REACTION COORDINATE UP TO THIS POINT = 10.57812 + # OF POINTS ALONG THE PATH = 38 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.036933 -1.618617 -1.580544 + 2 6 0 -0.173529 -0.776238 -2.285388 + 3 6 0 1.199346 -0.885405 -2.091742 + 4 6 0 1.741105 -1.828054 -1.209113 + 5 6 0 0.852722 -2.641078 -0.496460 + 6 6 0 -0.527791 -2.540786 -0.667510 + 7 1 0 -0.571982 -0.042556 -2.988665 + 8 1 0 1.868773 -0.228262 -2.653324 + 9 6 0 3.226538 -1.965778 -1.065770 + 10 1 0 3.490541 -2.707157 -0.288455 + 11 1 0 3.691024 -2.292807 -2.015811 + 12 1 0 3.690557 -1.012961 -0.783306 + 13 1 0 1.248311 -3.374680 0.213924 + 14 1 0 -1.204079 -3.178184 -0.094859 + 15 53 0 -3.090386 -1.519227 -1.930973 + 16 35 0 -3.341042 -1.406469 2.474953 + 17 28 0 -1.801210 -0.025060 1.501613 + 18 7 0 -1.640679 1.477999 0.222710 + 19 6 0 -2.675000 2.094387 -0.372753 + 20 6 0 -2.451502 3.002331 -1.408891 + 21 6 0 -1.151609 3.286920 -1.803627 + 22 6 0 -0.092847 2.672271 -1.147043 + 23 6 0 -0.375349 1.769178 -0.132185 + 24 6 0 0.655124 1.056648 0.648252 + 25 6 0 2.018915 1.334612 0.562129 + 26 6 0 2.896975 0.608549 1.356275 + 27 6 0 2.391966 -0.380383 2.194432 + 28 6 0 1.014800 -0.609764 2.242075 + 29 7 0 0.175378 0.118639 1.485883 + 30 6 0 -4.045203 1.772465 0.127741 + 31 1 0 -3.307049 3.482558 -1.885006 + 32 1 0 -0.962596 3.981913 -2.634294 + 33 1 0 0.938412 2.875567 -1.442152 + 34 1 0 2.386754 2.114251 -0.104510 + 35 1 0 3.970297 0.809225 1.320101 + 36 1 0 3.057121 -0.977474 2.821285 + 37 6 0 0.415993 -1.655553 3.120077 + 38 1 0 -4.106031 1.889572 1.201364 + 39 1 0 -4.267058 0.700838 -0.054261 + 40 1 0 -4.814650 2.391142 -0.375015 + 41 1 0 -0.192753 -2.351138 2.518698 + 42 1 0 -0.284722 -1.206142 3.832670 + 43 1 0 1.183344 -2.215295 3.667476 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.397095 0.000000 + 3 C 2.408291 1.390756 0.000000 + 4 C 2.810573 2.435263 1.400401 0.000000 + 5 C 2.406545 2.780483 2.397386 1.399324 0.000000 + 6 C 1.394005 2.420054 2.784192 2.439101 1.394680 + 7 H 2.164013 1.091628 2.156958 3.421283 3.872103 + 8 H 3.395154 2.146311 1.093318 2.159023 3.392065 + 9 C 4.308445 3.803016 2.515816 1.498675 2.532814 + 10 H 4.832435 4.597999 3.438051 2.163552 2.646832 + 11 H 4.795577 4.160218 2.862691 2.160773 3.238159 + 12 H 4.832346 4.152523 2.816807 2.155470 3.284258 + 13 H 3.395028 3.875577 3.393373 2.158688 1.095130 + 14 H 2.160427 3.410249 3.875671 3.426153 2.163376 + 15 I 2.085509 3.030792 4.339283 4.894871 4.343326 + 16 Br 4.669152 5.752494 6.460754 6.291128 5.285945 + 17 Ni 3.552920 4.189868 4.759804 4.811114 4.228380 + 18 N 3.633905 3.677590 4.359829 4.941312 4.868372 + 19 C 4.234197 4.260988 5.181182 5.965486 5.906331 + 20 C 4.835663 4.498332 5.376753 6.399256 6.602915 + 21 C 4.911946 4.206897 4.797739 5.906284 6.392745 + 22 C 4.414855 3.632431 3.901189 4.860057 5.435902 + 23 C 3.743340 3.340083 3.656000 4.310363 4.592517 + 24 C 3.871387 3.557019 3.402251 3.598703 3.875898 + 25 C 4.759287 4.167835 3.555727 3.635509 4.276298 + 26 C 5.390808 4.960578 4.123428 3.722134 4.262824 + 27 C 5.247953 5.177572 4.477574 3.755460 3.836783 + 28 C 4.454190 4.683776 4.346493 3.731279 3.413514 + 29 N 3.727027 3.891661 3.854350 3.674795 3.464753 + 30 C 4.844313 5.225795 6.284558 6.944946 6.622587 + 31 H 5.591790 5.302509 6.279287 7.358213 7.531977 + 32 H 5.699286 4.835738 5.353424 6.564820 7.192338 + 33 H 4.911093 3.909366 3.825568 4.777308 5.597772 + 34 H 5.275852 4.434659 3.789058 4.144729 5.011989 + 35 H 6.275390 5.717039 4.710691 4.280358 4.992370 + 36 H 6.045531 6.046131 5.253345 4.324290 4.316756 + 37 C 4.920182 5.508156 5.326333 4.530735 3.773768 + 38 H 5.428238 5.893094 6.833160 7.336221 6.928104 + 39 H 4.259474 4.890467 6.045583 6.620197 6.129934 + 40 H 5.639381 5.934798 7.060528 7.840616 7.580046 + 41 H 4.248884 5.055683 5.034130 4.232021 3.204413 + 42 H 5.480771 6.134152 6.115880 5.469033 4.700445 + 43 H 5.729517 6.272845 5.910791 4.923634 4.198686 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.410405 0.000000 + 8 H 3.877466 2.470673 0.000000 + 9 C 3.818931 4.671730 2.717134 0.000000 + 10 H 4.039599 5.558356 3.790469 1.106146 0.000000 + 11 H 4.435967 4.917651 2.826547 1.106921 1.787635 + 12 H 4.487997 4.896380 2.726099 1.096794 1.776283 + 13 H 2.151011 4.967202 4.301864 2.745179 2.392816 + 14 H 1.091591 4.313446 4.968924 4.694993 4.722161 + 15 I 3.034273 3.105097 5.175098 6.391519 6.886047 + 16 Br 4.367623 6.275275 7.404699 7.482156 7.483231 + 17 Ni 3.557466 4.655524 5.547393 5.969597 6.196823 + 18 N 4.263994 3.710409 4.847592 6.099966 6.641253 + 19 C 5.116856 3.978971 5.589416 7.196760 7.815102 + 20 C 5.914089 3.911473 5.536255 7.552482 8.316340 + 21 C 5.970097 3.581298 4.711814 6.877749 7.731381 + 22 C 5.253103 3.315332 3.811814 5.704070 6.520436 + 23 C 4.345757 3.388292 3.921988 5.272103 5.916680 + 24 C 4.008996 3.992644 3.744909 4.322627 4.804502 + 25 C 4.797544 4.606243 3.578303 3.873110 4.384640 + 26 C 5.073760 5.597866 4.223072 3.549939 3.748514 + 27 C 4.624179 5.980268 4.878279 3.720067 3.575677 + 28 C 3.817606 5.495475 4.983949 4.203855 4.114843 + 29 N 3.493435 4.539396 4.485640 4.490579 4.703584 + 30 C 5.622165 5.006950 6.834642 8.262998 8.776541 + 31 H 6.744423 4.596204 6.414798 8.546536 9.331065 + 32 H 6.826631 4.058881 5.073715 7.442053 8.371204 + 33 H 5.664512 3.631589 3.459229 5.368035 6.245893 + 34 H 5.520952 4.660932 3.500303 4.275031 4.949561 + 35 H 5.950292 6.318489 4.613122 3.734461 3.896481 + 36 H 5.240919 6.913753 5.651976 4.014304 3.584709 + 37 C 4.002522 6.394887 6.122082 5.051407 4.709225 + 38 H 5.993710 5.811968 7.419038 8.588958 9.003187 + 39 H 4.986613 4.776709 6.728059 8.017978 8.476415 + 40 H 6.541148 5.545655 7.531275 9.171728 9.745580 + 41 H 3.209383 5.983679 5.958717 4.968749 4.644730 + 42 H 4.700211 6.925826 6.903761 6.074595 5.786996 + 43 H 4.671834 7.218461 6.661128 5.161446 4.605918 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.776815 0.000000 + 13 H 3.479801 3.540727 0.000000 + 14 H 5.332539 5.396259 2.479551 0.000000 + 15 I 6.825917 6.895987 5.183395 3.111528 0.000000 + 16 Br 8.390620 7.759800 5.481630 3.782792 4.414491 + 17 Ni 6.905040 6.029620 4.709318 3.584338 3.959439 + 18 N 6.903405 5.969844 5.647552 4.687377 3.965270 + 19 C 7.904009 7.095385 6.756275 5.480952 3.957121 + 20 C 8.132494 7.364701 7.549068 6.440614 4.596219 + 21 C 7.391175 6.555654 7.362544 6.687317 5.184026 + 22 C 6.302732 5.294090 6.341653 6.047293 5.212336 + 23 C 6.048401 4.969492 5.405122 5.016431 4.628248 + 24 C 5.247168 3.942905 4.491902 4.684298 5.226508 + 25 C 4.753934 3.180516 4.784612 5.584321 6.361204 + 26 C 4.518777 2.799442 4.459728 5.767476 7.154154 + 27 C 4.803234 3.309595 3.767780 5.099027 6.955006 + 28 C 5.303244 4.058963 3.436959 4.120857 5.924019 + 29 N 5.516946 4.334308 3.869411 3.907772 5.002272 + 30 C 8.998358 8.272278 7.383889 5.712308 3.998152 + 31 H 9.074413 8.389871 8.495795 7.210589 5.006687 + 32 H 7.836505 7.072960 8.192675 7.600923 5.940092 + 33 H 5.883710 4.809265 6.473347 6.561506 5.982005 + 34 H 4.977585 3.455449 5.614786 6.395626 6.821817 + 35 H 4.563870 2.796952 5.112524 6.683989 8.114458 + 36 H 5.052665 3.659997 3.977024 5.612917 7.789050 + 37 C 6.124480 5.135377 3.477625 3.908816 6.150316 + 38 H 9.414700 8.552801 7.573399 5.981945 4.739513 + 39 H 8.725861 8.172653 6.863022 4.942702 3.136127 + 40 H 9.847744 9.170233 8.387554 6.643200 4.548086 + 41 H 5.970670 5.270109 2.904529 2.921894 5.374749 + 42 H 7.154867 6.094867 4.488660 4.489950 6.417894 + 43 H 6.212425 5.247970 3.643545 4.558740 7.077564 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.286212 0.000000 + 18 N 4.035343 1.980038 0.000000 + 19 C 4.561692 2.961218 1.343253 0.000000 + 20 C 5.942478 4.249590 2.375531 1.395671 0.000000 + 21 C 6.717721 4.723961 2.759969 2.406295 1.387995 + 22 C 6.348681 4.148431 2.387110 2.756989 2.395988 + 23 C 5.067272 2.814546 1.346030 2.334958 2.731494 + 24 C 5.037175 2.816362 2.372622 3.634429 4.203409 + 25 C 6.316768 4.162294 3.678096 4.846039 5.162445 + 26 C 6.650158 4.742945 4.757228 6.020312 6.479394 + 27 C 5.830860 4.264853 4.858343 6.195891 6.919962 + 28 C 4.434223 2.969861 3.935500 5.269191 6.196131 + 29 N 3.958462 1.981867 2.596446 3.934814 4.857561 + 30 C 4.013835 3.186554 2.424348 1.493849 2.532526 + 31 H 6.550800 5.102953 3.352240 2.147886 1.090534 + 32 H 7.797184 5.819351 3.858997 3.407294 2.162876 + 33 H 7.210636 4.958319 3.372933 3.848455 3.392447 + 34 H 7.201163 4.969439 4.090489 5.068895 5.089088 + 35 H 7.726491 5.834319 5.756264 6.976917 7.314138 + 36 H 6.421875 5.123671 5.903496 7.245372 8.004884 + 37 C 3.820150 3.192792 4.737487 5.984659 7.101406 + 38 H 3.615401 3.011340 2.684235 2.137204 3.284681 + 39 H 3.419820 3.004677 2.752919 2.139642 3.229263 + 40 H 4.971488 4.294251 3.356367 2.160132 2.650833 + 41 H 3.287254 3.005367 4.693649 5.855316 7.013382 + 42 H 3.350317 3.021344 4.698409 5.855980 7.062588 + 43 H 4.748303 4.289015 5.786358 7.055751 8.136660 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389199 0.000000 + 23 C 2.387433 1.387559 0.000000 + 24 C 3.774931 2.528395 1.476027 0.000000 + 25 C 4.411409 3.028224 2.530498 1.394492 0.000000 + 26 C 5.792209 4.411869 3.777655 2.393321 1.388821 + 27 C 6.480008 5.163182 4.206161 2.733560 2.396829 + 28 C 6.020397 4.846107 3.637168 2.333788 2.758815 + 29 N 4.756026 3.677674 2.376074 1.345974 2.393855 + 30 C 3.794291 4.249217 3.679049 4.782928 6.095403 + 31 H 2.165830 3.395917 3.821376 5.291620 6.242438 + 32 H 1.099431 2.164150 3.391402 4.685008 5.110258 + 33 H 2.160570 1.091748 2.160110 2.785409 2.749395 + 34 H 4.096603 2.747122 2.783712 2.164189 1.089748 + 35 H 6.490806 5.105573 4.681376 3.391603 2.158343 + 36 H 7.568902 6.244242 5.296124 3.824829 3.395202 + 37 C 7.150404 6.098958 4.788759 3.677382 4.248946 + 38 H 4.439726 4.715218 3.963690 4.865007 6.183168 + 39 H 4.410684 4.743919 4.036438 4.984777 6.347840 + 40 H 4.032520 4.792753 4.489232 5.722445 6.977973 + 41 H 7.168653 6.219508 4.902808 3.978752 4.722752 + 42 H 7.259955 6.314780 4.957905 4.017966 4.739052 + 43 H 8.103045 6.978292 5.722148 4.483341 4.789906 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391232 0.000000 + 28 C 2.410707 1.396950 0.000000 + 29 N 2.768375 2.379984 1.344256 0.000000 + 30 C 7.145476 7.095288 5.979051 4.732124 0.000000 + 31 H 7.566753 8.002681 7.242809 5.899674 2.742342 + 32 H 6.496193 7.321155 6.983736 5.761575 4.691797 + 33 H 4.099577 5.093012 5.072169 4.093442 5.340208 + 34 H 2.159018 3.392398 3.848243 3.376685 6.445217 + 35 H 1.092520 2.161192 3.405661 3.860804 8.160747 + 36 H 2.165033 1.091739 2.154477 3.359941 8.078388 + 37 C 3.793735 2.527320 1.491017 2.424096 6.372413 + 38 H 7.120893 6.954340 5.792467 4.641942 1.081703 + 39 H 7.302157 7.111136 5.906680 4.737747 1.109383 + 40 H 8.102108 8.137489 7.059539 5.790302 1.107959 + 41 H 4.433666 3.266465 2.137074 2.702225 6.128796 + 42 H 4.421406 3.245051 2.138789 2.733888 6.061338 + 43 H 4.031411 2.645284 2.153580 3.350013 7.467908 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.511423 0.000000 + 33 H 4.311438 2.501807 0.000000 + 34 H 6.120606 4.594139 2.113429 0.000000 + 35 H 8.389230 7.073658 4.592618 2.498043 0.000000 + 36 H 9.085358 8.397440 6.124683 4.309110 2.505940 + 37 C 8.081589 8.172779 6.451194 5.337910 4.684882 + 38 H 3.563938 5.382504 5.779859 6.626616 8.149130 + 39 H 3.465720 5.323673 5.809700 6.802461 8.351925 + 40 H 2.396689 4.740592 5.871215 7.211800 9.085768 + 41 H 7.945027 8.200825 6.654796 5.785739 5.362417 + 42 H 7.988128 8.318477 6.780867 5.801998 5.336656 + 43 H 9.135601 9.095205 7.217005 5.866945 4.735504 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.743105 0.000000 + 38 H 7.883835 6.057894 0.000000 + 39 H 8.045440 6.128619 1.736553 0.000000 + 40 H 9.139403 7.480043 1.799635 1.805511 0.000000 + 41 H 3.541214 1.102754 5.918846 5.703914 7.226668 + 42 H 3.499015 1.095792 5.577600 5.882501 7.152994 + 43 H 2.399851 1.096259 7.135063 7.215403 8.575367 + 41 42 43 + 41 H 0.000000 + 42 H 1.745278 0.000000 + 43 H 1.797717 1.789104 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1707994 0.1396420 0.1246416 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3601.9951154948 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3601.9235886698 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24471 LenP2D= 63596. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.21D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.002891 0.007318 -0.007719 + Rot= 0.999993 -0.003480 0.001041 -0.000001 Ang= -0.42 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7839 S= 0.5168 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 5 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25588174 A.U. after 23 cycles + NFock= 23 Conv=0.93D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7823 S= 0.5160 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7823, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10517202D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10257490D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.98428453D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24471 LenP2D= 63596. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000459353 0.001358426 -0.000784848 + 2 6 -0.001254494 -0.000524986 -0.000212033 + 3 6 -0.000160816 -0.000154126 0.000007196 + 4 6 -0.000973219 -0.000602378 -0.000046673 + 5 6 0.001065464 0.000150900 0.000600956 + 6 6 -0.000341579 -0.000230465 0.000202836 + 7 1 -0.000095974 -0.000208444 0.000080896 + 8 1 0.000274300 0.000298244 -0.000302677 + 9 6 0.001898672 -0.006770068 0.001537632 + 10 1 -0.001093958 0.002873232 -0.003345316 + 11 1 -0.001439209 0.000971955 0.002855671 + 12 1 0.001098917 0.002458103 -0.000021040 + 13 1 -0.000485016 0.000553368 -0.000822368 + 14 1 0.000054124 0.000045112 -0.000034498 + 15 53 0.001670547 -0.000095322 0.000228900 + 16 35 0.000439352 0.000338220 -0.000376234 + 17 28 0.000237824 -0.000217487 -0.000630267 + 18 7 -0.001376519 -0.001036438 0.001954614 + 19 6 -0.001557522 -0.000463455 0.002580698 + 20 6 -0.002539689 0.000806384 0.000845140 + 21 6 0.001996254 0.003515659 -0.006655818 + 22 6 0.003412798 0.002541590 -0.004471877 + 23 6 -0.000676605 -0.003026583 0.004944084 + 24 6 -0.000209297 -0.000537584 0.000322522 + 25 6 0.000141777 0.000042464 -0.000285452 + 26 6 0.000376233 -0.000154426 0.000126952 + 27 6 0.000295086 -0.000076628 -0.000026178 + 28 6 0.000613277 -0.000166428 0.000010515 + 29 7 0.000320270 0.000349998 -0.000321135 + 30 6 -0.003397501 -0.005450403 -0.017651907 + 31 1 0.000172280 0.000332058 -0.000911255 + 32 1 -0.000634315 -0.002386842 0.004324046 + 33 1 -0.001247468 0.000090997 0.000552088 + 34 1 0.000022743 -0.000044512 -0.000069945 + 35 1 -0.000196965 0.000024098 0.000037512 + 36 1 -0.000268129 0.000253305 -0.000147538 + 37 6 -0.000338902 -0.001526640 -0.003462387 + 38 1 -0.000272399 0.003786604 0.012382179 + 39 1 0.000637965 0.004676586 -0.000305274 + 40 1 0.004539965 -0.003666014 0.003988768 + 41 1 0.000957895 0.000545090 0.000724723 + 42 1 -0.001979733 0.001516390 0.002391698 + 43 1 0.000772921 -0.000189551 0.000185093 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.017651907 RMS 0.002658402 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 39 Step number 1 out of a maximum of 40 + Point Number: 39 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26598 + NET REACTION COORDINATE UP TO THIS POINT = 10.84410 + # OF POINTS ALONG THE PATH = 39 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.031557 -1.598598 -1.595423 + 2 6 0 -0.162653 -0.771784 -2.305858 + 3 6 0 1.207800 -0.888842 -2.107097 + 4 6 0 1.740908 -1.824842 -1.210384 + 5 6 0 0.845548 -2.624316 -0.493873 + 6 6 0 -0.533007 -2.517601 -0.670793 + 7 1 0 -0.556136 -0.043402 -3.015923 + 8 1 0 1.882501 -0.241224 -2.673328 + 9 6 0 3.226032 -1.977101 -1.053928 + 10 1 0 3.476198 -2.704256 -0.264118 + 11 1 0 3.690000 -2.320335 -1.994915 + 12 1 0 3.698746 -1.017329 -0.791626 + 13 1 0 1.233551 -3.356895 0.216093 + 14 1 0 -1.216456 -3.148722 -0.099013 + 15 53 0 -3.075234 -1.490125 -1.965205 + 16 35 0 -3.330490 -1.425866 2.452362 + 17 28 0 -1.798198 -0.038230 1.495860 + 18 7 0 -1.646045 1.473214 0.236111 + 19 6 0 -2.681521 2.087650 -0.361137 + 20 6 0 -2.461795 2.998171 -1.397565 + 21 6 0 -1.159249 3.278449 -1.808444 + 22 6 0 -0.097555 2.662403 -1.156643 + 23 6 0 -0.380767 1.764320 -0.121890 + 24 6 0 0.655119 1.053096 0.649802 + 25 6 0 2.019113 1.330637 0.557926 + 26 6 0 2.898450 0.606991 1.353092 + 27 6 0 2.395000 -0.379592 2.195234 + 28 6 0 1.018675 -0.610254 2.244885 + 29 7 0 0.178751 0.116207 1.488431 + 30 6 0 -4.048409 1.752344 0.123611 + 31 1 0 -3.313958 3.475265 -1.891110 + 32 1 0 -0.972946 3.977385 -2.620564 + 33 1 0 0.928478 2.871369 -1.437187 + 34 1 0 2.384961 2.108446 -0.111970 + 35 1 0 3.971141 0.807897 1.314834 + 36 1 0 3.060158 -0.974645 2.822711 + 37 6 0 0.416863 -1.653082 3.124510 + 38 1 0 -4.111127 1.936177 1.234897 + 39 1 0 -4.264853 0.695687 -0.043556 + 40 1 0 -4.805054 2.366875 -0.370011 + 41 1 0 -0.193565 -2.346245 2.531249 + 42 1 0 -0.276147 -1.195200 3.852934 + 43 1 0 1.188726 -2.214095 3.667019 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394035 0.000000 + 3 C 2.404222 1.389730 0.000000 + 4 C 2.808203 2.435680 1.401568 0.000000 + 5 C 2.406041 2.780581 2.396996 1.397933 0.000000 + 6 C 1.395729 2.420429 2.783205 2.437573 1.393952 + 7 H 2.159278 1.090670 2.156896 3.421975 3.871249 + 8 H 3.390587 2.144571 1.093275 2.160579 3.391818 + 9 C 4.308544 3.808320 2.523239 1.501085 2.529675 + 10 H 4.828531 4.598303 3.440630 2.163336 2.641875 + 11 H 4.793079 4.163848 2.867591 2.158695 3.230548 + 12 H 4.833191 4.154948 2.819892 2.158834 3.288131 + 13 H 3.391742 3.872005 3.389566 2.153935 1.091453 + 14 H 2.162478 3.410352 3.875109 3.425464 2.163972 + 15 I 2.079692 3.019137 4.327361 4.886411 4.338633 + 16 Br 4.658272 5.753579 6.455474 6.268490 5.249370 + 17 Ni 3.546620 4.203114 4.768738 4.800105 4.199556 + 18 N 3.628793 3.701631 4.383419 4.943781 4.850842 + 19 C 4.223063 4.278200 5.199490 5.965458 5.887313 + 20 C 4.818196 4.508172 5.392424 6.399938 6.585404 + 21 C 4.883367 4.200597 4.801920 5.900184 6.371024 + 22 C 4.384178 3.621956 3.901110 4.849557 5.410925 + 23 C 3.728813 3.353969 3.674760 4.309107 4.571909 + 24 C 3.862303 3.568593 3.417173 3.594684 3.855854 + 25 C 4.745937 4.169117 3.561835 3.627860 4.257370 + 26 C 5.385473 4.965811 4.131431 3.718214 4.250533 + 27 C 5.253222 5.191842 4.492085 3.756968 3.830259 + 28 C 4.464106 4.704347 4.364989 3.733058 3.404000 + 29 N 3.730356 3.911740 3.872581 3.673092 3.447407 + 30 C 4.825482 5.231886 6.291236 6.934838 6.594486 + 31 H 5.571433 5.304730 6.287955 7.355691 7.513897 + 32 H 5.669739 4.828066 5.357189 6.558921 7.170230 + 33 H 4.883378 3.900989 3.829620 4.771360 5.576673 + 34 H 5.255036 4.427098 3.788137 4.134256 4.991461 + 35 H 6.267998 5.717784 4.714297 4.275743 4.982052 + 36 H 6.054036 6.060518 5.267029 4.327714 4.315743 + 37 C 4.937475 5.531855 5.345967 4.535847 3.770910 + 38 H 5.476230 5.954867 6.887717 7.373667 6.953802 + 39 H 4.257492 4.909127 6.059609 6.616927 6.110761 + 40 H 5.609446 5.928792 7.054897 7.818333 7.540334 + 41 H 4.276754 5.086991 5.059851 4.244274 3.210676 + 42 H 5.515248 6.174373 6.149628 5.486542 4.711189 + 43 H 5.744718 6.291402 5.924278 4.923970 4.195125 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.409081 0.000000 + 8 H 3.876431 2.470517 0.000000 + 9 C 3.816976 4.679040 2.727784 0.000000 + 10 H 4.034098 5.559883 3.796143 1.102333 0.000000 + 11 H 4.430124 4.925094 2.837253 1.103872 1.785712 + 12 H 4.491453 4.898985 2.727983 1.101555 1.781436 + 13 H 2.147489 4.962675 4.298523 2.736196 2.384535 + 14 H 1.091947 4.311311 4.968318 4.692575 4.716547 + 15 I 3.032182 3.089154 5.161427 6.385415 6.876706 + 16 Br 4.332655 6.285730 7.406171 7.455597 7.439392 + 17 Ni 3.527375 4.679629 5.565149 5.958484 6.166399 + 18 N 4.241219 3.750167 4.884135 6.107865 6.628640 + 19 C 5.091202 4.013294 5.621403 7.204259 7.803159 + 20 C 5.888308 3.937231 5.567240 7.564575 8.310364 + 21 C 5.939750 3.585589 4.731635 6.886276 7.724318 + 22 C 5.220930 3.314905 3.827794 5.708045 6.509174 + 23 C 4.319643 3.416730 3.956568 5.279766 5.904624 + 24 C 3.988168 4.013350 3.771594 4.323700 4.786589 + 25 C 4.778285 4.614357 3.595889 3.872449 4.367977 + 26 C 5.063011 5.607625 4.238358 3.546630 3.730083 + 27 C 4.621516 5.998198 4.897417 3.714795 3.552670 + 28 C 3.814035 5.520639 5.007115 4.197959 4.088931 + 29 N 3.479338 4.566699 4.511182 4.486808 4.679701 + 30 C 5.587625 5.027658 6.853676 8.259107 8.753932 + 31 H 6.718430 4.609968 6.436407 8.555737 9.324152 + 32 H 6.795587 4.061621 5.094411 7.452628 8.366126 + 33 H 5.635982 3.632131 3.482304 5.378969 6.241360 + 34 H 5.497920 4.659768 3.511975 4.276258 4.937211 + 35 H 5.940454 6.322689 4.622609 3.731278 3.882432 + 36 H 5.243673 6.930688 5.668441 4.007588 3.562745 + 37 C 4.006741 6.422049 6.144622 5.045371 4.684795 + 38 H 6.022519 5.884400 7.479230 8.624753 9.019322 + 39 H 4.964406 4.809969 6.751553 8.017357 8.457668 + 40 H 6.496073 5.555501 7.538624 9.156212 9.711165 + 41 H 3.224539 6.017114 5.985715 4.968240 4.627030 + 42 H 4.720045 6.970382 6.939880 6.078974 5.771262 + 43 H 4.676867 7.240039 6.676343 5.147244 4.574563 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773642 0.000000 + 13 H 3.463691 3.544891 0.000000 + 14 H 5.324846 5.402014 2.478944 0.000000 + 15 I 6.816049 6.891127 5.177695 3.112663 0.000000 + 16 Br 8.358567 7.752453 5.436934 3.734554 4.425403 + 17 Ni 6.893028 6.033873 4.673633 3.543615 3.964567 + 18 N 6.916782 5.985469 5.623382 4.653939 3.958505 + 19 C 7.918071 7.108729 6.730828 5.443777 3.940624 + 20 C 8.154013 7.378596 7.526377 6.404795 4.565449 + 21 C 7.409209 6.564126 7.338395 6.650861 5.141486 + 22 C 6.314741 5.299582 6.315710 6.011630 5.173377 + 23 C 6.063314 4.982825 5.380251 4.983661 4.609705 + 24 C 5.252149 3.953232 4.468859 4.660342 5.217448 + 25 C 4.757989 3.186755 4.765177 5.564633 6.346280 + 26 C 4.517182 2.806902 4.447139 5.757294 7.147999 + 27 C 4.795921 3.320812 3.759028 5.096495 6.961752 + 28 C 5.294928 4.070490 3.421433 4.115032 5.937939 + 29 N 5.513557 4.344413 3.846282 3.889260 5.009623 + 30 C 8.997657 8.278113 7.349284 5.664800 3.977917 + 31 H 9.091490 8.400613 8.473403 7.175537 4.971677 + 32 H 7.861030 7.079329 8.167430 7.562996 5.894300 + 33 H 5.906849 4.817999 6.451177 6.529391 5.944001 + 34 H 4.986253 3.458097 5.594937 6.372455 6.796905 + 35 H 4.562819 2.800504 5.103638 6.675699 8.104996 + 36 H 5.041538 3.670565 3.975684 5.617162 7.799544 + 37 C 6.112870 5.148890 3.468263 3.910981 6.174666 + 38 H 9.455536 8.592096 7.590794 6.001219 4.801383 + 39 H 8.728338 8.180034 6.835444 4.906657 3.144154 + 40 H 9.837490 9.162163 8.340852 6.585840 4.518116 + 41 H 5.963968 5.287495 2.901382 2.934033 5.408794 + 42 H 7.154970 6.115828 4.492073 4.507584 6.463174 + 43 H 6.190732 5.254709 3.635504 4.565241 7.101228 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.277795 0.000000 + 18 N 4.019178 1.973469 0.000000 + 19 C 4.547717 2.957712 1.344042 0.000000 + 20 C 5.928632 4.246410 2.379042 1.396965 0.000000 + 21 C 6.708155 4.725149 2.770568 2.414542 1.394275 + 22 C 6.339616 4.149864 2.398282 2.764064 2.400086 + 23 C 5.050240 2.806316 1.346787 2.335648 2.735034 + 24 C 5.027878 2.815239 2.375498 3.636683 4.205970 + 25 C 6.309157 4.162377 3.682020 4.849093 5.165574 + 26 C 6.643839 4.742910 4.759246 6.022210 6.481982 + 27 C 5.825980 4.264805 4.858096 6.196239 6.921412 + 28 C 4.429843 2.970358 3.934049 5.268917 6.196922 + 29 N 3.952459 1.982986 2.596084 3.935562 4.858721 + 30 C 4.004935 3.186325 2.421141 1.488554 2.526540 + 31 H 6.548825 5.110160 3.363809 2.160155 1.094252 + 32 H 7.777385 5.809574 3.858047 3.405193 2.161310 + 33 H 7.192610 4.950080 3.373860 3.847622 3.392875 + 34 H 7.192603 4.969120 4.095569 5.072648 5.092682 + 35 H 7.719941 5.833864 5.758391 6.978865 7.316904 + 36 H 6.417253 5.122600 5.901767 7.244406 8.005371 + 37 C 3.813930 3.188533 4.729922 5.978528 7.097182 + 38 H 3.659910 3.052216 2.699729 2.148032 3.282984 + 39 H 3.406411 2.998804 2.746073 2.131984 3.222699 + 40 H 4.952273 4.278690 3.338466 2.141831 2.635387 + 41 H 3.270110 2.995632 4.686749 5.849379 7.010223 + 42 H 3.368059 3.034966 4.698772 5.858440 7.066057 + 43 H 4.745525 4.286028 5.779559 7.050522 8.132898 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389802 0.000000 + 23 C 2.396474 1.399099 0.000000 + 24 C 3.779828 2.533699 1.474587 0.000000 + 25 C 4.415390 3.032101 2.531730 1.394974 0.000000 + 26 C 5.796285 4.415828 3.777333 2.392940 1.388951 + 27 C 6.484087 5.167364 4.203606 2.732790 2.397280 + 28 C 6.024520 4.850428 3.632996 2.333066 2.759305 + 29 N 4.760189 3.681831 2.371175 1.344613 2.393243 + 30 C 3.795929 4.251647 3.675868 4.784245 6.097646 + 31 H 2.165258 3.397857 3.828979 5.298746 6.248108 + 32 H 1.087548 2.153730 3.389942 4.679461 5.104948 + 33 H 2.159201 1.084028 2.160946 2.781433 2.746601 + 34 H 4.099799 2.749745 2.787072 2.164813 1.089767 + 35 H 6.494566 5.108981 4.681669 3.390928 2.157911 + 36 H 7.572305 6.247762 5.292690 3.823281 3.395195 + 37 C 7.151096 6.100518 4.780582 3.674826 4.249370 + 38 H 4.447157 4.728174 3.973159 4.882547 6.197161 + 39 H 4.407977 4.740601 4.029173 4.981426 6.344539 + 40 H 4.023923 4.781911 4.472019 5.707848 6.964490 + 41 H 7.169565 6.220636 4.896012 3.976886 4.723284 + 42 H 7.269429 6.325256 4.956705 4.022704 4.743959 + 43 H 8.103192 6.978716 5.713749 4.479160 4.787602 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391406 0.000000 + 28 C 2.410505 1.396403 0.000000 + 29 N 2.766938 2.378476 1.343667 0.000000 + 30 C 7.147189 7.096076 5.979717 4.733768 0.000000 + 31 H 7.572705 8.009390 7.250492 5.907926 2.750814 + 32 H 6.491318 7.315615 6.977505 5.754906 4.683991 + 33 H 4.098031 5.090572 5.068283 4.088062 5.334577 + 34 H 2.159733 3.393173 3.848744 3.376042 6.447523 + 35 H 1.092013 2.160892 3.404879 3.858859 8.162363 + 36 H 2.165064 1.090986 2.152746 3.357494 8.077953 + 37 C 3.795277 2.529498 1.491111 2.421536 6.367179 + 38 H 7.135466 6.972426 5.815432 4.666864 1.128134 + 39 H 7.298726 7.107887 5.904076 4.735863 1.091474 + 40 H 8.087661 8.121844 7.043920 5.775606 1.092622 + 41 H 4.435111 3.268226 2.136632 2.699955 6.120046 + 42 H 4.424384 3.247802 2.145821 2.741824 6.068428 + 43 H 4.029385 2.643228 2.150277 3.346133 7.464312 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.502911 0.000000 + 33 H 4.309176 2.497812 0.000000 + 34 H 6.124640 4.589283 2.111776 0.000000 + 35 H 8.394379 7.069442 4.592313 2.498633 0.000000 + 36 H 9.091268 8.391530 6.122305 4.309721 2.506200 + 37 C 8.085507 8.163309 6.445270 5.338287 4.686603 + 38 H 3.574380 5.373946 5.780332 6.636481 8.161033 + 39 H 3.470404 5.314806 5.800559 6.798573 8.348019 + 40 H 2.401175 4.726922 5.853783 7.199284 9.071423 + 41 H 7.948842 8.193711 6.650636 5.786162 5.364052 + 42 H 8.002224 8.315488 6.780376 5.806551 5.337959 + 43 H 9.139791 9.085205 7.209896 5.864819 4.733609 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.745609 0.000000 + 38 H 7.900719 6.079153 0.000000 + 39 H 8.041224 6.121424 1.787985 0.000000 + 40 H 9.122543 7.459233 1.800768 1.786409 0.000000 + 41 H 3.543014 1.097750 5.947012 5.697224 7.203932 + 42 H 3.498705 1.104771 5.600599 5.887943 7.143713 + 43 H 2.398198 1.097645 7.157402 7.209489 8.556185 + 41 42 43 + 41 H 0.000000 + 42 H 1.754587 0.000000 + 43 H 1.793925 1.794036 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1710724 0.1402721 0.1246325 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3605.3240998160 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3605.2524799773 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24480 LenP2D= 63617. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.21D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.007929 0.004925 -0.009661 + Rot= 0.999995 -0.002725 0.001302 -0.000310 Ang= -0.35 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7823 S= 0.5160 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25590583 A.U. after 25 cycles + NFock= 25 Conv=0.36D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7837 S= 0.5167 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7837, after 0.7505 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10261222D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10013737D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.97873684D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24480 LenP2D= 63617. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000574292 -0.001236277 0.001184126 + 2 6 -0.000027974 0.000279007 -0.000509482 + 3 6 0.001956479 -0.000177096 0.000815514 + 4 6 0.000351236 -0.000064862 -0.000639164 + 5 6 -0.000319479 0.000597653 -0.000664251 + 6 6 -0.001329550 0.000515477 -0.000861613 + 7 1 -0.000005300 0.000241693 -0.000468794 + 8 1 0.000476376 0.000215037 -0.000291324 + 9 6 0.000335740 -0.000587177 0.000665419 + 10 1 -0.000390426 0.001528604 -0.001771667 + 11 1 -0.000573193 -0.000088557 0.001319805 + 12 1 -0.000110641 -0.000459887 -0.000124759 + 13 1 0.000319735 -0.000883981 0.001143736 + 14 1 0.000193479 0.000356104 -0.000045787 + 15 53 -0.000572538 -0.000193623 0.000174175 + 16 35 -0.000571241 -0.000798274 0.000207849 + 17 28 0.000836638 0.000437355 -0.000144561 + 18 7 0.001451222 -0.000018870 0.000296880 + 19 6 0.000635461 0.000524606 -0.002261787 + 20 6 0.001074454 0.001105106 -0.002786981 + 21 6 -0.001350678 -0.002428975 0.003806484 + 22 6 -0.005188766 -0.002296730 0.005353770 + 23 6 0.000171290 0.002208441 -0.003766951 + 24 6 -0.000390820 0.000259253 0.000313922 + 25 6 0.000023062 -0.000019154 -0.000012660 + 26 6 -0.000065655 -0.000041581 -0.000136882 + 27 6 0.000219385 -0.000103286 -0.000040229 + 28 6 -0.000277278 -0.000188216 -0.000049679 + 29 7 -0.000387370 -0.000206374 0.000109014 + 30 6 0.001519149 0.009409158 0.019085538 + 31 1 0.001248991 -0.000970448 0.001717535 + 32 1 0.000208507 0.001997419 -0.002520275 + 33 1 0.003653750 0.000624493 -0.001843858 + 34 1 0.000073893 -0.000064353 -0.000005650 + 35 1 0.000146038 0.000040980 0.000004538 + 36 1 0.000174951 0.000039667 0.000127901 + 37 6 0.000255997 0.002052047 0.003048453 + 38 1 0.000569754 -0.004672515 -0.016001123 + 39 1 -0.001403971 -0.006002293 0.000631243 + 40 1 -0.002533004 0.001115703 -0.002233902 + 41 1 -0.001220726 -0.000995385 -0.000866789 + 42 1 0.001326377 -0.001022297 -0.001919292 + 43 1 0.000070939 -0.000027590 -0.000038440 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.019085538 RMS 0.002767770 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 40 Step number 1 out of a maximum of 40 + Point Number: 40 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26190 + NET REACTION COORDINATE UP TO THIS POINT = 11.10600 + # OF POINTS ALONG THE PATH = 40 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.028292 -1.579804 -1.615440 + 2 6 0 -0.147253 -0.766684 -2.330051 + 3 6 0 1.224123 -0.891529 -2.117948 + 4 6 0 1.741633 -1.826747 -1.209817 + 5 6 0 0.835033 -2.611501 -0.491433 + 6 6 0 -0.542562 -2.493721 -0.678893 + 7 1 0 -0.531885 -0.041583 -3.050265 + 8 1 0 1.909957 -0.253031 -2.686170 + 9 6 0 3.224712 -1.987228 -1.041271 + 10 1 0 3.470813 -2.706498 -0.260363 + 11 1 0 3.681702 -2.338540 -1.974099 + 12 1 0 3.704517 -1.021957 -0.795594 + 13 1 0 1.212230 -3.342644 0.230125 + 14 1 0 -1.231119 -3.111456 -0.100309 + 15 53 0 -3.069188 -1.466633 -1.991406 + 16 35 0 -3.325056 -1.452916 2.429248 + 17 28 0 -1.791581 -0.045712 1.493351 + 18 7 0 -1.650412 1.475539 0.247673 + 19 6 0 -2.685218 2.089659 -0.355880 + 20 6 0 -2.465295 2.994690 -1.400268 + 21 6 0 -1.164880 3.274125 -1.806380 + 22 6 0 -0.105323 2.660581 -1.147634 + 23 6 0 -0.385784 1.763884 -0.116232 + 24 6 0 0.652493 1.051690 0.653551 + 25 6 0 2.017468 1.326048 0.554578 + 26 6 0 2.899499 0.603880 1.348480 + 27 6 0 2.398797 -0.380158 2.195476 + 28 6 0 1.022407 -0.610890 2.249075 + 29 7 0 0.179782 0.114663 1.493593 + 30 6 0 -4.051370 1.765603 0.142802 + 31 1 0 -3.317529 3.469825 -1.887855 + 32 1 0 -0.980043 3.973404 -2.620279 + 33 1 0 0.927228 2.860821 -1.453007 + 34 1 0 2.382572 2.101002 -0.119112 + 35 1 0 3.971894 0.806154 1.308158 + 36 1 0 3.065258 -0.970019 2.826120 + 37 6 0 0.421766 -1.647783 3.136610 + 38 1 0 -4.109371 1.917021 1.213626 + 39 1 0 -4.268374 0.679429 0.000521 + 40 1 0 -4.822238 2.358237 -0.357396 + 41 1 0 -0.204552 -2.340043 2.548057 + 42 1 0 -0.263443 -1.185766 3.864599 + 43 1 0 1.196881 -2.213411 3.671459 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395730 0.000000 + 3 C 2.408238 1.393287 0.000000 + 4 C 2.810337 2.438554 1.402551 0.000000 + 5 C 2.408271 2.783658 2.399009 1.397797 0.000000 + 6 C 1.395815 2.421828 2.785512 2.438090 1.395271 + 7 H 2.161312 1.091981 2.162218 3.426798 3.875638 + 8 H 3.397072 2.150064 1.095867 2.164378 3.396279 + 9 C 4.310883 3.810621 2.522330 1.501229 2.530337 + 10 H 4.831937 4.597487 3.433999 2.159974 2.647593 + 11 H 4.784178 4.154315 2.855561 2.147075 3.221231 + 12 H 4.835579 4.154017 2.813892 2.161524 3.294405 + 13 H 3.396123 3.877921 3.394342 2.156767 1.094301 + 14 H 2.163958 3.412399 3.876487 3.423264 2.161462 + 15 I 2.078320 3.023625 4.333506 4.887183 4.336310 + 16 Br 4.653034 5.763703 6.456561 6.249310 5.213352 + 17 Ni 3.549736 4.223981 4.780309 4.791952 4.173936 + 18 N 3.632264 3.732521 4.411590 4.953316 4.840208 + 19 C 4.218632 4.300850 5.222577 5.971972 5.874645 + 20 C 4.799716 4.515059 5.406438 6.401623 6.568678 + 21 C 4.859603 4.199754 4.812181 5.901068 6.353687 + 22 C 4.364812 3.625744 3.914898 4.852961 5.395343 + 23 C 3.720308 3.370707 3.694575 4.314448 4.557978 + 24 C 3.859809 3.584406 3.432793 3.597745 3.842302 + 25 C 4.735991 4.169729 3.562224 3.623437 4.242238 + 26 C 5.383386 4.969179 4.130285 3.713959 4.240988 + 27 C 5.263760 5.206935 4.499665 3.757727 3.826713 + 28 C 4.480919 4.728718 4.380678 3.736245 3.398226 + 29 N 3.741222 3.937509 3.891825 3.676531 3.435354 + 30 C 4.839645 5.269687 6.324727 6.949348 6.590769 + 31 H 5.550997 5.309821 6.300869 7.355850 7.495084 + 32 H 5.643594 4.821433 5.364537 6.560387 7.154542 + 33 H 4.854853 3.883621 3.822358 4.763999 5.556926 + 34 H 5.236537 4.417227 3.780554 4.126458 4.974051 + 35 H 6.264349 5.716446 4.708564 4.271584 4.975820 + 36 H 6.070951 6.078461 5.276339 4.332985 4.321404 + 37 C 4.968830 5.566373 5.368993 4.545934 3.776539 + 38 H 5.452013 5.954687 6.887198 7.356842 6.918228 + 39 H 4.267739 4.950398 6.092893 6.623142 6.092373 + 40 H 5.611138 5.959194 7.086537 7.831036 7.531334 + 41 H 4.311753 5.125883 5.090275 4.262948 3.223806 + 42 H 5.547169 6.209897 6.171734 5.493713 4.713214 + 43 H 5.770975 6.318056 5.938463 4.926776 4.197509 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411232 0.000000 + 8 H 3.881328 2.477875 0.000000 + 9 C 3.818404 4.683334 2.727951 0.000000 + 10 H 4.040745 5.559399 3.786861 1.089831 0.000000 + 11 H 4.421091 4.918177 2.827628 1.096553 1.765435 + 12 H 4.496375 4.898140 2.717715 1.105585 1.782910 + 13 H 2.150879 4.969900 4.305498 2.739286 2.397176 + 14 H 1.091084 4.314544 4.972286 4.690813 4.722051 + 15 I 3.026787 3.096750 5.171790 6.386467 6.877891 + 16 Br 4.299545 6.310208 7.417047 7.431652 7.415477 + 17 Ni 3.503061 4.715008 5.586838 5.946174 6.152079 + 18 N 4.223847 3.798573 4.926623 6.117104 6.631325 + 19 C 5.069782 4.054472 5.659866 7.212354 7.804419 + 20 C 5.860030 3.959737 5.598577 7.571299 8.309050 + 21 C 5.909870 3.597478 4.761248 6.894618 7.723190 + 22 C 5.194009 3.332214 3.862328 5.718617 6.510110 + 23 C 4.297484 3.448131 3.992862 5.287931 5.905796 + 24 C 3.971587 4.039338 3.799638 4.327096 4.785618 + 25 C 4.760866 4.622176 3.606591 3.870655 4.363229 + 26 C 5.055013 5.616046 4.241685 3.539847 3.724698 + 27 C 4.623931 6.018416 4.907708 3.706932 3.548552 + 28 C 3.816697 5.551841 5.027171 4.191757 4.084548 + 29 N 3.470611 4.601905 4.538626 4.484984 4.676130 + 30 C 5.579315 5.084129 6.900390 8.272070 8.760448 + 31 H 6.687743 4.630442 6.467114 8.561370 9.320798 + 32 H 6.766394 4.062740 5.120468 7.463402 8.366625 + 33 H 5.606305 3.619971 3.490346 5.380663 6.235964 + 34 H 5.475513 4.655790 3.514914 4.274716 4.931153 + 35 H 5.934463 6.324439 4.618237 3.725732 3.879440 + 36 H 5.255773 6.952219 5.677512 4.002106 3.564577 + 37 C 4.025370 6.462721 6.169669 5.042462 4.685829 + 38 H 5.979833 5.900449 7.493320 8.609094 9.000486 + 39 H 4.940866 4.877346 6.801438 8.021392 8.451483 + 40 H 6.477692 5.605160 7.587118 9.170832 9.717800 + 41 H 3.248241 6.060633 6.018629 4.976706 4.640023 + 42 H 4.736240 7.014026 6.964642 6.072654 5.768240 + 43 H 4.693591 7.272348 6.691114 5.135472 4.568711 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.767141 0.000000 + 13 H 3.459064 3.556569 0.000000 + 14 H 5.314536 5.404621 2.476407 0.000000 + 15 I 6.806985 6.892806 5.175438 3.108084 0.000000 + 16 Br 8.322767 7.745981 5.384624 3.678857 4.428074 + 17 Ni 6.872925 6.033193 4.635556 3.500379 3.974270 + 18 N 6.922060 6.000097 5.604455 4.619244 3.960148 + 19 C 7.922453 7.120690 6.711440 5.406599 3.933140 + 20 C 8.158322 7.386858 7.506276 6.363812 4.540654 + 21 C 7.417514 6.571837 7.319812 6.609895 5.112280 + 22 C 6.325806 5.310358 6.298641 5.973334 5.150761 + 23 C 6.068443 4.995298 5.361925 4.948109 4.599258 + 24 C 5.251126 3.964201 4.450030 4.631208 5.214274 + 25 C 4.753219 3.190960 4.748722 5.538378 6.336811 + 26 C 4.506574 2.808639 4.435386 5.741491 7.146124 + 27 C 4.781889 3.326156 3.747915 5.089883 6.972035 + 28 C 5.281271 4.078321 3.402156 4.104974 5.954420 + 29 N 5.505138 4.353854 3.822992 3.865101 5.020111 + 30 C 9.006979 8.294869 7.335346 5.639026 3.995857 + 31 H 9.095811 8.407037 8.450697 7.131737 4.943785 + 32 H 7.873377 7.087186 8.152020 7.523864 5.861230 + 33 H 5.906947 4.818868 6.434060 6.492791 5.915072 + 34 H 4.983799 3.458040 5.578973 6.342620 6.779025 + 35 H 4.554835 2.799866 5.098080 6.663541 8.101204 + 36 H 5.029409 3.678065 3.975204 5.622152 7.815792 + 37 C 6.101122 5.160460 3.456160 3.918165 6.206136 + 38 H 9.432508 8.586699 7.546574 5.941072 4.775283 + 39 H 8.729890 8.191184 6.801971 4.858589 3.164080 + 40 H 9.848373 9.182771 8.322261 6.548265 4.513625 + 41 H 5.962622 5.310195 2.895736 2.943257 5.438355 + 42 H 7.140270 6.122821 4.476508 4.512778 6.499529 + 43 H 6.169466 5.259502 3.621903 4.574703 7.129169 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.282032 0.000000 + 18 N 4.017406 1.971255 0.000000 + 19 C 4.551502 2.962778 1.346196 0.000000 + 20 C 5.931743 4.250996 2.384861 1.399354 0.000000 + 21 C 6.704612 4.722531 2.773047 2.412123 1.390716 + 22 C 6.331005 4.140325 2.395518 2.758384 2.396856 + 23 C 5.046444 2.800297 1.347166 2.334729 2.736421 + 24 C 5.024644 2.807678 2.376501 3.638220 4.208803 + 25 C 6.307106 4.155945 3.683732 4.850494 5.167297 + 26 C 6.644061 4.738058 4.761644 6.025068 6.484798 + 27 C 5.828203 4.261937 4.861444 6.201341 6.926642 + 28 C 4.431919 2.968009 3.937354 5.274964 6.203385 + 29 N 3.951789 1.977875 2.598828 3.940734 4.864712 + 30 C 4.014253 3.195542 2.420689 1.489989 2.531275 + 31 H 6.547580 5.110779 3.364065 2.156761 1.090778 + 32 H 7.774430 5.808084 3.861849 3.403472 2.156915 + 33 H 7.194591 4.951856 3.384604 3.853329 3.395573 + 34 H 7.190374 4.963060 4.097645 5.073330 5.093314 + 35 H 7.720473 5.829032 5.760471 6.980942 7.318652 + 36 H 6.420811 5.120499 5.904803 7.249465 8.010512 + 37 C 3.817984 3.188391 4.732338 5.984924 7.104290 + 38 H 3.667337 3.050036 2.678516 2.126350 3.270596 + 39 H 3.366817 2.981421 2.747471 2.149919 3.251729 + 40 H 4.952961 4.288253 3.347498 2.153832 2.654776 + 41 H 3.246329 2.982452 4.684116 5.848830 7.011391 + 42 H 3.391912 3.042654 4.699828 5.865650 7.074121 + 43 H 4.750722 4.286488 5.782537 7.057377 8.139918 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390340 0.000000 + 23 C 2.396752 1.395175 0.000000 + 24 C 3.780652 2.531222 1.475739 0.000000 + 25 C 4.415481 3.030635 2.533240 1.395788 0.000000 + 26 C 5.796769 4.414698 3.779427 2.394263 1.389167 + 27 C 6.486018 5.166536 4.206519 2.734465 2.397727 + 28 C 6.026964 4.848911 3.635551 2.333818 2.759202 + 29 N 4.762367 3.679547 2.373043 1.344302 2.392968 + 30 C 3.795626 4.247058 3.674728 4.785067 6.098653 + 31 H 2.163061 3.394270 3.826749 5.297848 6.246875 + 32 H 1.088847 2.158083 3.391957 4.681832 5.106201 + 33 H 2.161623 1.095222 2.171229 2.790343 2.752189 + 34 H 4.099696 2.749656 2.788807 2.165926 1.089822 + 35 H 6.494434 5.108181 4.683533 3.392229 2.158229 + 36 H 7.574094 6.246965 5.295409 3.824762 3.395540 + 37 C 7.153725 6.098736 4.782530 3.675048 4.249333 + 38 H 4.430823 4.707529 3.956902 4.872148 6.190456 + 39 H 4.430464 4.751233 4.032888 4.977947 6.343257 + 40 H 4.039143 4.792200 4.482583 5.718545 6.977012 + 41 H 7.169535 6.218860 4.896274 3.978383 4.727743 + 42 H 7.270710 6.319958 4.956049 4.019450 4.740043 + 43 H 8.105411 6.976761 5.715795 4.479398 4.787074 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391559 0.000000 + 28 C 2.410439 1.396625 0.000000 + 29 N 2.767175 2.379394 1.344321 0.000000 + 30 C 7.149674 7.100874 5.985593 4.738447 0.000000 + 31 H 7.572248 8.010764 7.252687 5.909524 2.750720 + 32 H 6.492733 7.318576 6.981130 5.758387 4.684235 + 33 H 4.102677 5.097144 5.076144 4.096646 5.341587 + 34 H 2.159262 3.393189 3.848729 3.376188 6.447999 + 35 H 1.092049 2.160857 3.404822 3.859101 8.164028 + 36 H 2.165192 1.090789 2.152951 3.358295 8.082712 + 37 C 3.795598 2.530071 1.491186 2.421627 6.373620 + 38 H 7.132095 6.971177 5.813573 4.660869 1.083031 + 39 H 7.293908 7.098712 5.891798 4.725919 1.116740 + 40 H 8.100186 8.133837 7.054735 5.786189 1.093458 + 41 H 4.443062 3.277634 2.141211 2.699108 6.118790 + 42 H 4.420169 3.243840 2.143318 2.740298 6.075421 + 43 H 4.028929 2.642715 2.149811 3.346269 7.471821 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.500776 0.000000 + 33 H 4.310214 2.497609 0.000000 + 34 H 6.123175 4.590087 2.115330 0.000000 + 35 H 8.393171 7.070061 4.595179 2.497934 0.000000 + 36 H 9.092511 8.394353 6.128412 4.309481 2.506190 + 37 C 8.088107 8.167288 6.453494 5.338340 4.687052 + 38 H 3.557723 5.359127 5.776592 6.629883 8.157806 + 39 H 3.500911 5.341535 5.819407 6.802224 8.344338 + 40 H 2.417040 4.742560 5.874464 7.213337 9.084040 + 41 H 7.944967 8.195895 6.658709 5.790498 5.373881 + 42 H 8.005791 8.317704 6.787451 5.802947 5.333031 + 43 H 9.142485 9.088545 7.216695 5.864166 4.733250 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.746602 0.000000 + 38 H 7.900028 6.077573 0.000000 + 39 H 8.030371 6.103145 1.740270 0.000000 + 40 H 9.133711 7.466984 1.780719 1.803682 0.000000 + 41 H 3.556113 1.103582 5.928820 5.667609 7.199897 + 42 H 3.493600 1.101334 5.607682 5.869371 7.153168 + 43 H 2.398218 1.098545 7.159450 7.191197 8.565129 + 41 42 43 + 41 H 0.000000 + 42 H 1.751886 0.000000 + 43 H 1.800578 1.796080 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1711320 0.1404351 0.1245024 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3605.3014407134 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3605.2298198495 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24477 LenP2D= 63611. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.23D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.004428 0.003652 -0.006751 + Rot= 0.999996 -0.002645 0.000978 -0.000184 Ang= -0.32 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7837 S= 0.5167 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25614505 A.U. after 24 cycles + NFock= 24 Conv=0.65D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7827 S= 0.5162 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7827, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10397282D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10151635D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.98596313D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24477 LenP2D= 63611. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000829533 -0.001095295 0.000846696 + 2 6 0.001535431 -0.000006703 0.000425239 + 3 6 -0.000353819 0.000001208 -0.000201285 + 4 6 0.000412533 0.000993590 -0.000205014 + 5 6 -0.000709360 -0.000282438 -0.000114788 + 6 6 0.000659317 0.000639080 -0.000468507 + 7 1 0.000456877 -0.000336545 0.000095614 + 8 1 -0.000646892 -0.000831362 0.000674615 + 9 6 -0.002045983 0.007888958 -0.002853886 + 10 1 0.000993486 -0.003110790 0.004979332 + 11 1 0.001666179 -0.001495926 -0.003002596 + 12 1 -0.001245235 -0.003055041 0.000187625 + 13 1 -0.000368876 0.000482684 -0.000141418 + 14 1 -0.000553535 0.000066729 -0.000073738 + 15 53 -0.000926775 0.000258755 -0.000144236 + 16 35 -0.000179878 -0.000409274 -0.000167768 + 17 28 -0.000611800 -0.000251384 0.000853825 + 18 7 0.000029197 0.001554734 -0.002168699 + 19 6 0.000288834 0.000377516 -0.000421312 + 20 6 -0.000023679 -0.001558071 0.001700382 + 21 6 -0.000124112 -0.001248388 0.002659698 + 22 6 0.003108380 0.000278463 -0.001460266 + 23 6 0.000680236 0.000726818 -0.001098738 + 24 6 0.000650867 0.000221858 -0.000493855 + 25 6 -0.000295155 -0.000027752 0.000169118 + 26 6 -0.000341947 0.000054605 -0.000034066 + 27 6 -0.000310324 0.000190846 -0.000115661 + 28 6 -0.000538317 0.000304382 0.000036487 + 29 7 0.000121412 -0.000079192 0.000143721 + 30 6 -0.000190868 -0.014161281 -0.009719189 + 31 1 -0.000381624 0.000017740 0.000240709 + 32 1 0.000656157 0.001136201 -0.001895521 + 33 1 -0.003284476 -0.000668826 0.001688379 + 34 1 -0.000080894 -0.000007846 0.000074513 + 35 1 0.000122399 -0.000038391 -0.000137351 + 36 1 0.000258122 -0.000175630 0.000062593 + 37 6 -0.000313371 -0.001423468 -0.000736237 + 38 1 -0.000422504 0.003409785 0.011836154 + 39 1 0.001996580 0.009047333 -0.000453117 + 40 1 -0.001451478 0.001316557 -0.001408751 + 41 1 0.001253382 0.001095714 0.000929248 + 42 1 0.000399105 -0.000036222 -0.000038773 + 43 1 -0.000717126 0.000236273 -0.000049176 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.014161281 RMS 0.002412453 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 41 Step number 1 out of a maximum of 40 + Point Number: 41 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.25908 + NET REACTION COORDINATE UP TO THIS POINT = 11.36508 + # OF POINTS ALONG THE PATH = 41 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.024981 -1.566029 -1.632842 + 2 6 0 -0.132230 -0.761872 -2.347321 + 3 6 0 1.236109 -0.893000 -2.127611 + 4 6 0 1.742537 -1.824344 -1.213133 + 5 6 0 0.825323 -2.599453 -0.493829 + 6 6 0 -0.550346 -2.473807 -0.688741 + 7 1 0 -0.505709 -0.041791 -3.079959 + 8 1 0 1.928630 -0.266380 -2.697277 + 9 6 0 3.221916 -1.989226 -1.041735 + 10 1 0 3.456563 -2.696975 -0.222086 + 11 1 0 3.690527 -2.378346 -1.969786 + 12 1 0 3.705494 -1.036747 -0.799240 + 13 1 0 1.190992 -3.325079 0.242402 + 14 1 0 -1.248334 -3.078414 -0.105618 + 15 53 0 -3.068439 -1.441674 -2.013104 + 16 35 0 -3.324343 -1.490092 2.406655 + 17 28 0 -1.791992 -0.047878 1.500809 + 18 7 0 -1.647672 1.471362 0.241665 + 19 6 0 -2.688387 2.082025 -0.352002 + 20 6 0 -2.471104 2.989069 -1.390753 + 21 6 0 -1.172476 3.272749 -1.794847 + 22 6 0 -0.108352 2.659909 -1.144649 + 23 6 0 -0.384631 1.760553 -0.122318 + 24 6 0 0.652512 1.049434 0.651076 + 25 6 0 2.016440 1.322972 0.550093 + 26 6 0 2.899944 0.602748 1.343790 + 27 6 0 2.400951 -0.377948 2.195321 + 28 6 0 1.023838 -0.606538 2.254028 + 29 7 0 0.179888 0.116787 1.497955 + 30 6 0 -4.053060 1.743922 0.155901 + 31 1 0 -3.325126 3.466683 -1.869513 + 32 1 0 -0.988882 3.966987 -2.626553 + 33 1 0 0.919518 2.860656 -1.447546 + 34 1 0 2.380607 2.095371 -0.126746 + 35 1 0 3.972884 0.803323 1.298367 + 36 1 0 3.070369 -0.966550 2.825315 + 37 6 0 0.427414 -1.642475 3.145759 + 38 1 0 -4.113133 1.935803 1.248039 + 39 1 0 -4.260146 0.693349 0.005205 + 40 1 0 -4.830122 2.332470 -0.370235 + 41 1 0 -0.199650 -2.333170 2.562251 + 42 1 0 -0.253426 -1.180078 3.872461 + 43 1 0 1.200088 -2.208305 3.680350 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.397910 0.000000 + 3 C 2.410455 1.392056 0.000000 + 4 C 2.811056 2.435155 1.400050 0.000000 + 5 C 2.406021 2.780116 2.397910 1.399812 0.000000 + 6 C 1.393077 2.420006 2.785807 2.440102 1.395078 + 7 H 2.164970 1.093052 2.159967 3.423032 3.873158 + 8 H 3.397930 2.148284 1.093963 2.159760 3.393479 + 9 C 4.308669 3.802795 2.514809 1.498374 2.533028 + 10 H 4.832546 4.597900 3.437407 2.163688 2.647032 + 11 H 4.796812 4.167612 2.873209 2.161969 3.230593 + 12 H 4.832435 4.147317 2.807685 2.155184 3.291005 + 13 H 3.394309 3.876546 3.396175 2.162172 1.096487 + 14 H 2.160927 3.411347 3.877750 3.427037 2.163368 + 15 I 2.082255 3.032351 4.340886 4.892022 4.337053 + 16 Br 4.648695 5.772363 6.458623 6.236013 5.182974 + 17 Ni 3.565510 4.251200 4.800944 4.797312 4.164067 + 18 N 3.623158 3.739887 4.418130 4.946881 4.819564 + 19 C 4.209011 4.313119 5.235001 5.969452 5.855127 + 20 C 4.785269 4.522710 5.418196 6.399629 6.549998 + 21 C 4.843736 4.203036 4.823430 5.900513 6.337713 + 22 C 4.351678 3.627062 3.923895 4.851701 5.381097 + 23 C 3.709161 3.372977 3.699911 4.308851 4.540006 + 24 C 3.856282 3.589852 3.440165 3.594722 3.828192 + 25 C 4.728824 4.166338 3.562239 3.617954 4.230125 + 26 C 5.382283 4.967954 4.129919 3.710555 4.234972 + 27 C 5.272890 5.215362 4.506648 3.760735 3.827430 + 28 C 4.497336 4.746897 4.396121 3.744433 3.400270 + 29 N 3.753061 3.956717 3.908965 3.682371 3.429541 + 30 C 4.829559 5.283752 6.335858 6.942313 6.563968 + 31 H 5.538490 5.320109 6.314928 7.355746 7.477750 + 32 H 5.621658 4.813931 5.368334 6.557280 7.138486 + 33 H 4.838487 3.877948 3.827878 4.762513 5.543576 + 34 H 5.222279 4.405580 3.774082 4.117224 4.959337 + 35 H 6.259750 5.709014 4.701571 4.264588 4.969707 + 36 H 6.083291 6.087257 5.282177 4.336820 4.327045 + 37 C 4.995030 5.591296 5.387406 4.556596 3.784276 + 38 H 5.486255 6.004303 6.929036 7.381392 6.927554 + 39 H 4.272503 4.969078 6.105263 6.622335 6.078946 + 40 H 5.592099 5.962718 7.091628 7.822366 7.504878 + 41 H 4.343787 5.155330 5.111781 4.276040 3.234363 + 42 H 5.572488 6.235004 6.188861 5.501110 4.716229 + 43 H 5.795986 6.340352 5.955144 4.938406 4.209183 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.410956 0.000000 + 8 H 3.879725 2.474449 0.000000 + 9 C 3.819605 4.673548 2.716911 0.000000 + 10 H 4.040159 5.560310 3.790639 1.108058 0.000000 + 11 H 4.431161 4.929541 2.844982 1.110085 1.791848 + 12 H 4.493276 4.891406 2.711688 1.095385 1.775227 + 13 H 2.150337 4.969594 4.305980 2.749211 2.396471 + 14 H 1.092140 4.315006 4.971652 4.695292 4.721770 + 15 I 3.026554 3.108928 5.178813 6.388422 6.881800 + 16 Br 4.271327 6.336025 7.425720 7.415796 7.372078 + 17 Ni 3.495847 4.757940 5.613795 5.947490 6.126452 + 18 N 4.199303 3.824513 4.944398 6.110293 6.606309 + 19 C 5.043830 4.088573 5.686139 7.209889 7.785637 + 20 C 5.833107 3.987769 5.626954 7.570714 8.296633 + 21 C 5.885017 3.616941 4.791312 6.896828 7.716164 + 22 C 5.172838 3.347014 3.888845 5.719767 6.500458 + 23 C 4.275289 3.465652 4.011240 5.283308 5.885089 + 24 C 3.956666 4.056214 3.817238 4.324454 4.760326 + 25 C 4.747487 4.626132 3.616513 3.867525 4.339377 + 26 C 5.049838 5.619917 4.246064 3.537333 3.694586 + 27 C 4.628238 6.032433 4.916609 3.707928 3.512273 + 28 C 3.824217 5.577622 5.044777 4.195881 4.052063 + 29 N 3.467861 4.631683 4.561237 4.487677 4.648914 + 30 C 5.547221 5.122817 6.925500 8.264139 8.732633 + 31 H 6.662060 4.660867 6.497916 8.562472 9.311069 + 32 H 6.740271 4.063168 5.141817 7.464512 8.363722 + 33 H 5.585049 3.622188 3.515464 5.383964 6.231020 + 34 H 5.457445 4.649704 3.519911 4.269536 4.912571 + 35 H 5.928556 6.319949 4.613936 3.719994 3.851032 + 36 H 5.265927 6.965327 5.682678 4.002862 3.525645 + 37 C 4.043578 6.495574 6.187759 5.046245 4.650817 + 38 H 5.990762 5.971260 7.544404 8.628549 8.995788 + 39 H 4.926973 4.914719 6.820956 8.017078 8.431700 + 40 H 6.443464 5.628522 7.605910 9.163148 9.694659 + 41 H 3.272876 6.097428 6.038529 4.981378 4.610074 + 42 H 4.750417 7.049503 6.982669 6.073059 5.729774 + 43 H 4.714177 7.301049 6.706413 5.141388 4.534257 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.780530 0.000000 + 13 H 3.469547 3.555869 0.000000 + 14 H 5.325182 5.402770 2.476342 0.000000 + 15 I 6.823698 6.893736 5.174676 3.103257 0.000000 + 16 Br 8.315686 7.739632 5.332862 3.625479 4.427426 + 17 Ni 6.894500 6.040732 4.606716 3.472798 3.989934 + 18 N 6.943136 6.002540 5.573497 4.580453 3.948208 + 19 C 7.950012 7.128007 6.681293 5.363264 3.914097 + 20 C 8.192076 7.396448 7.479746 6.321478 4.513935 + 21 C 7.457498 6.584647 7.298473 6.572406 5.086069 + 22 C 6.363674 5.322593 6.279513 5.942011 5.132184 + 23 C 6.095123 5.001223 5.336596 4.915472 4.586083 + 24 C 5.277133 3.971935 4.426437 4.607052 5.210465 + 25 C 4.780388 3.200294 4.730795 5.519140 6.330027 + 26 C 4.526779 2.815925 4.422826 5.732359 7.146327 + 27 C 4.797157 3.332153 3.736773 5.089608 6.982591 + 28 C 5.300107 4.086417 3.386007 4.103762 5.970979 + 29 N 5.529512 4.363215 3.800683 3.849750 5.030702 + 30 C 9.026338 8.296962 7.293993 5.584784 3.977698 + 31 H 9.132021 8.417600 8.425173 7.089618 4.917161 + 32 H 7.911477 7.100253 8.133694 7.487330 5.827048 + 33 H 5.949652 4.834429 6.418172 6.463196 5.893530 + 34 H 5.012666 3.466660 5.561720 6.319628 6.764697 + 35 H 4.569853 2.803089 5.088977 6.655837 8.098523 + 36 H 5.036939 3.680450 3.970662 5.630411 7.830773 + 37 C 6.112137 5.164856 3.441467 3.929568 6.234996 + 38 H 9.479630 8.611524 7.538033 5.931428 4.809760 + 39 H 8.749235 8.190958 6.776351 4.827991 3.170499 + 40 H 9.866702 9.186534 8.284745 6.494374 4.477355 + 41 H 5.972845 5.313237 2.880880 2.961867 5.473444 + 42 H 7.149997 6.125226 4.456984 4.518699 6.529365 + 43 H 6.176993 5.264631 3.614797 4.591886 7.157057 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.290991 0.000000 + 18 N 4.033438 1.978475 0.000000 + 19 C 4.557922 2.961912 1.344782 0.000000 + 20 C 5.933904 4.247984 2.376187 1.396046 0.000000 + 21 C 6.705804 4.719292 2.760107 2.407823 1.389317 + 22 C 6.338523 4.143091 2.388308 2.760221 2.398231 + 23 C 5.060070 2.808136 1.345878 2.337391 2.733414 + 24 C 5.034543 2.811003 2.374128 3.637859 4.205737 + 25 C 6.315387 4.157793 3.680063 4.850293 5.165347 + 26 C 6.652173 4.739433 4.759199 6.024402 6.482315 + 27 C 5.836139 4.262870 4.860871 6.200136 6.923413 + 28 C 4.439667 2.967884 3.937542 5.272606 6.198986 + 29 N 3.960737 1.978745 2.598675 3.938465 4.860287 + 30 C 4.006966 3.183042 2.422300 1.494861 2.538723 + 31 H 6.546391 5.105067 3.354435 2.150710 1.089349 + 32 H 7.782498 5.813712 3.858604 3.408076 2.163448 + 33 H 7.196821 4.950217 3.372541 3.850125 3.393528 + 34 H 7.198619 4.965182 4.092938 5.074014 5.092691 + 35 H 7.729009 5.830893 5.757911 6.980783 7.316682 + 36 H 6.429752 5.122580 5.905808 7.249305 8.008125 + 37 C 3.826901 3.189728 4.736637 5.984518 7.101588 + 38 H 3.701532 3.063753 2.703145 2.147420 3.281593 + 39 H 3.377885 2.979603 2.736099 2.127544 3.227956 + 40 H 4.958878 4.289183 3.353195 2.156405 2.652837 + 41 H 3.240170 2.980734 4.685761 5.846421 7.007994 + 42 H 3.416903 3.045291 4.707094 5.866553 7.071160 + 43 H 4.754850 4.286069 5.785693 7.055993 8.136734 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389493 0.000000 + 23 C 2.388471 1.389364 0.000000 + 24 C 3.775745 2.529263 1.476310 0.000000 + 25 C 4.412432 3.028909 2.531552 1.394748 0.000000 + 26 C 5.793492 4.412945 3.778679 2.393811 1.388977 + 27 C 6.482161 5.165324 4.207624 2.734804 2.397447 + 28 C 6.022130 4.847941 3.637845 2.334434 2.758924 + 29 N 4.757261 3.678846 2.376117 1.345514 2.392958 + 30 C 3.800065 4.253373 3.679002 4.782250 6.096837 + 31 H 2.162658 3.394694 3.822314 5.293209 6.243582 + 32 H 1.098821 2.163291 3.391853 4.684991 5.110172 + 33 H 2.160296 1.090212 2.160384 2.784964 2.749231 + 34 H 4.097948 2.747680 2.785437 2.164556 1.089646 + 35 H 6.491592 5.106048 4.682154 3.391818 2.158152 + 36 H 7.570950 6.246286 5.297419 3.825904 3.395484 + 37 C 7.150431 6.099603 4.787519 3.677022 4.249278 + 38 H 4.437797 4.720970 3.976220 4.883993 6.199545 + 39 H 4.407630 4.735707 4.021791 4.967711 6.331577 + 40 H 4.036337 4.796045 4.488980 5.722633 6.981511 + 41 H 7.166382 6.219348 4.898949 3.977535 4.725168 + 42 H 7.265721 6.319647 4.962135 4.021041 4.738743 + 43 H 8.102395 6.977976 5.720442 4.482099 4.789036 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391353 0.000000 + 28 C 2.410535 1.397190 0.000000 + 29 N 2.767422 2.379958 1.344283 0.000000 + 30 C 7.145462 7.093365 5.975089 4.729326 0.000000 + 31 H 7.568285 8.005749 7.246255 5.903115 2.756827 + 32 H 6.496514 7.322561 6.984858 5.762085 4.698218 + 33 H 4.100218 5.094475 5.072865 4.092901 5.342721 + 34 H 2.158729 3.392597 3.848275 3.376035 6.449455 + 35 H 1.092472 2.161227 3.405564 3.859790 8.161233 + 36 H 2.164869 1.091543 2.155056 3.360117 8.075622 + 37 C 3.794934 2.529271 1.491333 2.423124 6.362514 + 38 H 7.139290 6.977398 5.819277 4.669187 1.110492 + 39 H 7.284703 7.093271 5.887902 4.719601 1.081340 + 40 H 8.104550 8.137374 7.056441 5.787882 1.107715 + 41 H 4.439791 3.274241 2.138500 2.697975 6.104259 + 42 H 4.417735 3.240668 2.140018 2.740055 6.066285 + 43 H 4.031258 2.645296 2.152003 3.348091 7.459049 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506282 0.000000 + 33 H 4.308402 2.501204 0.000000 + 34 H 6.121529 4.594065 2.113043 0.000000 + 35 H 8.389869 7.073393 4.593005 2.497135 0.000000 + 36 H 9.088307 8.398820 6.126255 4.308805 2.505704 + 37 C 8.083193 8.172610 6.451264 5.338141 4.686699 + 38 H 3.561415 5.375789 5.783520 6.639590 8.165091 + 39 H 3.475660 5.323910 5.799709 6.788422 8.334695 + 40 H 2.408171 4.745286 5.873495 7.218733 9.089303 + 41 H 7.940242 8.199912 6.656338 5.787954 5.370757 + 42 H 7.999875 8.322882 6.782757 5.801754 5.331185 + 43 H 9.136960 9.094111 7.215844 5.865939 4.736259 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.746775 0.000000 + 38 H 7.906590 6.084570 0.000000 + 39 H 8.027748 6.106748 1.763502 0.000000 + 40 H 9.138535 7.470213 1.813898 1.775540 0.000000 + 41 H 3.553853 1.100341 5.938573 5.673265 7.197843 + 42 H 3.491378 1.097929 5.611920 5.875305 7.161327 + 43 H 2.402289 1.096803 7.163804 7.193083 8.566756 + 41 42 43 + 41 H 0.000000 + 42 H 1.746186 0.000000 + 43 H 1.795829 1.790771 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1712801 0.1405570 0.1242468 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3603.8960739172 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3603.8244441695 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24477 LenP2D= 63609. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.23D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.000100 0.002643 -0.005614 + Rot= 0.999996 -0.002834 0.000726 -0.000451 Ang= -0.34 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7826 S= 0.5162 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25617197 A.U. after 22 cycles + NFock= 22 Conv=0.37D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7823 S= 0.5160 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7823, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10469774D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10379939D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.98667908D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24477 LenP2D= 63609. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000671200 0.001624941 -0.001400545 + 2 6 -0.001268427 -0.000121626 -0.000456054 + 3 6 -0.001446480 0.000023846 -0.000758911 + 4 6 -0.001167654 -0.000717248 0.000718327 + 5 6 0.001142769 -0.000407578 0.000858108 + 6 6 0.000435681 -0.000771757 0.001252351 + 7 1 0.000323640 -0.000688564 0.000841280 + 8 1 -0.000019595 0.000082755 0.000005856 + 9 6 0.002309761 -0.009213746 0.001361299 + 10 1 -0.001159176 0.003310918 -0.004506523 + 11 1 -0.002042560 0.001952403 0.004460631 + 12 1 0.001568908 0.003241660 -0.000263323 + 13 1 -0.000417141 0.001315637 -0.001497467 + 14 1 0.000182604 0.000172717 -0.000359336 + 15 53 0.000525373 0.000304641 -0.000244549 + 16 35 0.000954980 0.000696657 -0.000593795 + 17 28 -0.000851465 -0.000824108 0.000039925 + 18 7 -0.001435298 -0.000889408 0.000957784 + 19 6 0.000016884 -0.001751450 0.002183951 + 20 6 -0.001145707 0.000208092 0.001082319 + 21 6 0.001821216 0.003044180 -0.005406799 + 22 6 0.001437964 0.001765294 -0.003196641 + 23 6 -0.000317191 -0.002030286 0.003521087 + 24 6 0.000053118 -0.000277224 0.000123320 + 25 6 0.000101942 -0.000004103 -0.000129589 + 26 6 0.000209807 -0.000010480 0.000077748 + 27 6 -0.000174591 0.000075914 0.000020660 + 28 6 0.000410378 0.000045214 -0.000048289 + 29 7 0.000222249 0.000286409 -0.000185461 + 30 6 -0.001079290 0.018275865 0.001429489 + 31 1 -0.000856197 0.000467461 -0.000829488 + 32 1 -0.000650980 -0.002267666 0.003886852 + 33 1 -0.000302168 0.000293887 0.000209975 + 34 1 0.000009598 0.000033965 -0.000072235 + 35 1 -0.000158834 -0.000056328 -0.000029037 + 36 1 -0.000211566 0.000029230 -0.000171708 + 37 6 0.000578158 -0.000320145 -0.001523030 + 38 1 -0.000189535 -0.001435323 -0.006596723 + 39 1 -0.001847865 -0.013570168 -0.000269361 + 40 1 0.004381397 -0.002501715 0.004029691 + 41 1 0.000007078 -0.000237265 -0.000276890 + 42 1 -0.001031288 0.000905390 0.001488379 + 43 1 0.000408305 -0.000060887 0.000266725 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.018275865 RMS 0.002673294 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 42 Step number 1 out of a maximum of 40 + Point Number: 42 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26099 + NET REACTION COORDINATE UP TO THIS POINT = 11.62607 + # OF POINTS ALONG THE PATH = 42 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.019545 -1.549539 -1.648781 + 2 6 0 -0.120363 -0.759344 -2.366015 + 3 6 0 1.244444 -0.898643 -2.140644 + 4 6 0 1.740681 -1.823326 -1.211517 + 5 6 0 0.816146 -2.584610 -0.489922 + 6 6 0 -0.557482 -2.453256 -0.692120 + 7 1 0 -0.483862 -0.041979 -3.102532 + 8 1 0 1.942480 -0.281528 -2.712539 + 9 6 0 3.219559 -2.003532 -1.027290 + 10 1 0 3.443860 -2.698611 -0.208906 + 11 1 0 3.684759 -2.394137 -1.942254 + 12 1 0 3.713007 -1.044378 -0.802811 + 13 1 0 1.175590 -3.306099 0.244881 + 14 1 0 -1.266305 -3.049611 -0.112638 + 15 53 0 -3.061688 -1.407951 -2.046906 + 16 35 0 -3.316401 -1.520228 2.380481 + 17 28 0 -1.795588 -0.057556 1.502854 + 18 7 0 -1.649403 1.463087 0.244493 + 19 6 0 -2.689069 2.076513 -0.344046 + 20 6 0 -2.476295 2.986803 -1.379755 + 21 6 0 -1.176538 3.266480 -1.802753 + 22 6 0 -0.110375 2.650776 -1.158589 + 23 6 0 -0.386459 1.754160 -0.122550 + 24 6 0 0.652462 1.046894 0.649831 + 25 6 0 2.016068 1.320302 0.545162 + 26 6 0 2.900314 0.602666 1.340081 + 27 6 0 2.401708 -0.374440 2.195748 + 28 6 0 1.025085 -0.602290 2.257870 + 29 7 0 0.180256 0.118200 1.501145 + 30 6 0 -4.054424 1.753140 0.155019 + 31 1 0 -3.335607 3.462610 -1.855707 + 32 1 0 -0.996093 3.965966 -2.616181 + 33 1 0 0.911142 2.862909 -1.440194 + 34 1 0 2.378894 2.090310 -0.135198 + 35 1 0 3.973452 0.800604 1.290534 + 36 1 0 3.071893 -0.964023 2.823948 + 37 6 0 0.431508 -1.637720 3.151933 + 38 1 0 -4.120446 1.955241 1.236300 + 39 1 0 -4.252604 0.650813 0.049570 + 40 1 0 -4.823979 2.326231 -0.358873 + 41 1 0 -0.193036 -2.327365 2.572784 + 42 1 0 -0.243411 -1.171124 3.891390 + 43 1 0 1.205663 -2.202412 3.684699 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395480 0.000000 + 3 C 2.406500 1.390285 0.000000 + 4 C 2.808026 2.434832 1.401630 0.000000 + 5 C 2.405013 2.779995 2.398084 1.398220 0.000000 + 6 C 1.394778 2.421226 2.786033 2.438881 1.394630 + 7 H 2.161732 1.090505 2.155491 3.420194 3.870494 + 8 H 3.393086 2.145625 1.093229 2.161234 3.393058 + 9 C 4.308406 3.807265 2.522185 1.501164 2.530377 + 10 H 4.828622 4.595385 3.436412 2.161520 2.645155 + 11 H 4.788523 4.163061 2.868972 2.153890 3.220945 + 12 H 4.834035 4.149647 2.811554 2.159599 3.295757 + 13 H 3.389701 3.870689 3.389884 2.153843 1.090725 + 14 H 2.161212 3.411190 3.878573 3.428305 2.166835 + 15 I 2.085401 3.028848 4.337160 4.892153 4.341235 + 16 Br 4.638034 5.772593 6.451995 6.210346 5.142963 + 17 Ni 3.572262 4.273994 4.819159 4.794888 4.144673 + 18 N 3.613464 3.753920 4.431816 4.940966 4.796056 + 19 C 4.199750 4.327666 5.248984 5.965227 5.833857 + 20 C 4.772096 4.533954 5.433189 6.399104 6.532428 + 21 C 4.821037 4.200003 4.829449 5.896258 6.318985 + 22 C 4.325451 3.617581 3.924071 4.842189 5.358622 + 23 C 3.693861 3.379592 3.710783 4.302207 4.517317 + 24 C 3.849765 3.599317 3.452869 3.589847 3.809679 + 25 C 4.718508 4.167038 3.568286 3.611669 4.214208 + 26 C 5.378715 4.971389 4.136578 3.706864 4.225091 + 27 C 5.278847 5.226726 4.518666 3.761074 3.822523 + 28 C 4.509958 4.766239 4.413940 3.746953 3.394645 + 29 N 3.760706 3.976856 3.927988 3.682796 3.416708 + 30 C 4.834446 5.305188 6.354527 6.945630 6.553966 + 31 H 5.525269 5.331332 6.330765 7.356956 7.461320 + 32 H 5.599751 4.812280 5.376854 6.555831 7.121463 + 33 H 4.820868 3.878384 3.840702 4.764581 5.530598 + 34 H 5.204692 4.398108 3.773940 4.108811 4.941952 + 35 H 6.252421 5.706409 4.701904 4.257996 4.959665 + 36 H 6.089992 6.096565 5.290654 4.335378 4.323937 + 37 C 5.015993 5.614611 5.405411 4.559395 3.782547 + 38 H 5.497524 6.028790 6.952010 7.390683 6.925319 + 39 H 4.263639 4.989891 6.116812 6.605390 6.037487 + 40 H 5.582041 5.972721 7.099315 7.812848 7.479609 + 41 H 4.371469 5.182249 5.130692 4.279516 3.234933 + 42 H 5.607055 6.272146 6.218793 5.513769 4.724034 + 43 H 5.815823 6.360183 5.969584 4.939928 4.210138 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.410244 0.000000 + 8 H 3.879215 2.469132 0.000000 + 9 C 3.818459 4.676499 2.726957 0.000000 + 10 H 4.037875 5.554976 3.790067 1.096903 0.000000 + 11 H 4.423001 4.925068 2.844643 1.098246 1.776297 + 12 H 4.498251 4.889502 2.713626 1.101752 1.778102 + 13 H 2.146823 4.961192 4.299126 2.737318 2.391655 + 14 H 1.092643 4.312485 4.971727 4.696152 4.724207 + 15 I 3.033011 3.102485 5.172388 6.391275 6.882311 + 16 Br 4.233563 6.346016 7.424895 7.386830 7.334483 + 17 Ni 3.477096 4.788574 5.638515 5.944758 6.112046 + 18 N 4.172203 3.850491 4.968838 6.110783 6.592922 + 19 C 5.018329 4.118275 5.711512 7.212869 7.773859 + 20 C 5.809383 4.013885 5.655429 7.580925 8.291143 + 21 C 5.859362 3.621481 4.810858 6.906522 7.711728 + 22 C 5.144768 3.342055 3.902228 5.724359 6.492336 + 23 C 4.249237 3.480789 4.034356 5.286035 5.874178 + 24 C 3.939017 4.069042 3.838540 4.325254 4.749541 + 25 C 4.732205 4.627216 3.630963 3.868962 4.331151 + 26 C 5.042307 5.621835 4.257109 3.535340 3.686900 + 27 C 4.627965 6.042252 4.930599 3.702809 3.502886 + 28 C 3.825316 5.596854 5.064531 4.191834 4.041042 + 29 N 3.459344 4.654090 4.584796 4.486880 4.637867 + 30 C 5.535342 5.155871 6.951663 8.271715 8.727817 + 31 H 6.638478 4.687128 6.527706 8.575266 9.307726 + 32 H 6.715714 4.069710 5.165821 7.478717 8.362102 + 33 H 5.565796 3.625986 3.545421 5.401994 6.233879 + 34 H 5.438424 4.641885 3.529697 4.273417 4.906460 + 35 H 5.920125 6.314794 4.617407 3.715352 3.843604 + 36 H 5.268103 6.972569 5.691579 3.991794 3.513597 + 37 C 4.052154 6.519404 6.205992 5.037157 4.636270 + 38 H 5.987351 6.003257 7.573345 8.641261 8.998094 + 39 H 4.882549 4.961766 6.846720 8.002399 8.397679 + 40 H 6.415415 5.654441 7.623984 9.159265 9.676192 + 41 H 3.287593 6.125094 6.056445 4.971037 4.593761 + 42 H 4.769808 7.088563 7.012944 6.072765 5.722029 + 43 H 4.725267 7.320414 6.719922 5.128174 4.518396 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.766629 0.000000 + 13 H 3.451255 3.556897 0.000000 + 14 H 5.318851 5.412101 2.481221 0.000000 + 15 I 6.818949 6.897568 5.177816 3.108028 0.000000 + 16 Br 8.274418 7.731258 5.284704 3.571771 4.436129 + 17 Ni 6.882048 6.052645 4.578583 3.441271 4.003420 + 18 N 6.936377 6.011627 5.543078 4.542988 3.935469 + 19 C 7.947746 7.137016 6.652438 5.324937 3.896161 + 20 C 8.199361 7.408829 7.454953 6.285535 4.483485 + 21 C 7.462859 6.594773 7.274896 6.538926 5.046158 + 22 C 6.361472 5.329070 6.253622 5.909703 5.096334 + 23 C 6.090526 5.010009 5.308599 4.883692 4.567159 + 24 C 5.268247 3.981271 4.402976 4.587415 5.205148 + 25 C 4.771669 3.207544 4.711704 5.504799 6.320268 + 26 C 4.513303 2.822270 4.410507 5.728022 7.145609 + 27 C 4.780006 3.340610 3.728789 5.093084 6.994065 + 28 C 5.284470 4.097332 3.374220 4.105991 5.990151 + 29 N 5.518186 4.374943 3.780835 3.838211 5.042619 + 30 C 9.027370 8.311228 7.277157 5.559825 3.978253 + 31 H 9.143004 8.432348 8.401118 7.051901 4.882003 + 32 H 7.925621 7.111082 8.110784 7.453795 5.785304 + 33 H 5.965028 4.850114 6.400474 6.439066 5.864446 + 34 H 5.008094 3.471575 5.541988 6.301331 6.744804 + 35 H 4.554189 2.802478 5.078034 6.651925 8.093788 + 36 H 5.013733 3.683865 3.966468 5.638544 7.844942 + 37 C 6.091515 5.173034 3.433380 3.941248 6.267627 + 38 H 9.483751 8.632420 7.530777 5.917288 4.817829 + 39 H 8.731599 8.188478 6.720163 4.757881 3.170490 + 40 H 9.858377 9.189027 8.251211 6.451151 4.460857 + 41 H 5.952086 5.319574 2.872314 2.980778 5.515072 + 42 H 7.138465 6.140425 4.457433 4.539522 6.577395 + 43 H 6.151852 5.269303 3.612669 4.609571 7.189767 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.285281 0.000000 + 18 N 4.030074 1.979191 0.000000 + 19 C 4.555561 2.960338 1.342973 0.000000 + 20 C 5.929459 4.247460 2.375636 1.395204 0.000000 + 21 C 6.707536 4.728581 2.768943 2.414870 1.395176 + 22 C 6.340417 4.154309 2.397468 2.764583 2.399876 + 23 C 5.056812 2.812454 1.347023 2.335591 2.732652 + 24 C 5.033601 2.817873 2.374046 3.635070 4.203759 + 25 C 6.314446 4.164659 3.680552 4.847769 5.163706 + 26 C 6.651064 4.744880 4.758210 6.020774 6.479934 + 27 C 5.834700 4.265889 4.857509 6.194654 6.919327 + 28 C 4.439161 2.970350 3.933491 5.266963 6.194641 + 29 N 3.960339 1.983646 2.595293 3.933541 4.856515 + 30 C 4.026449 3.193371 2.424100 1.489238 2.523479 + 31 H 6.540209 5.103250 3.354433 2.150440 1.091485 + 32 H 7.774882 5.813293 3.856770 3.405701 2.162986 + 33 H 7.188989 4.951468 3.369579 3.844668 3.390240 + 34 H 7.197292 4.972207 4.094478 5.072283 5.091707 + 35 H 7.727625 5.836380 5.757567 6.977749 7.314995 + 36 H 6.427777 5.124387 5.902125 7.243599 8.003908 + 37 C 3.828285 3.190038 4.732695 5.979582 7.097728 + 38 H 3.746268 3.086644 2.707758 2.135660 3.257468 + 39 H 3.320097 2.941215 2.733942 2.152253 3.264214 + 40 H 4.957026 4.280143 3.344698 2.149516 2.643894 + 41 H 3.231695 2.977407 4.680755 5.842279 7.005442 + 42 H 3.442090 3.058495 4.713357 5.870886 7.075245 + 43 H 4.755567 4.285832 5.781202 7.050455 8.132248 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389512 0.000000 + 23 C 2.394665 1.397683 0.000000 + 24 C 3.779812 2.534707 1.475180 0.000000 + 25 C 4.415094 3.032275 2.531049 1.394679 0.000000 + 26 C 5.796037 4.416148 3.777315 2.393036 1.388809 + 27 C 6.484455 5.168566 4.204678 2.733114 2.396936 + 28 C 6.025213 4.852206 3.634792 2.333334 2.758945 + 29 N 4.761124 3.684100 2.373588 1.345432 2.393566 + 30 C 3.795431 4.252862 3.678452 4.785227 6.098396 + 31 H 2.168605 3.398113 3.823625 5.293213 6.244524 + 32 H 1.087891 2.153786 3.388500 4.680337 5.105560 + 33 H 2.157018 1.080647 2.156218 2.780833 2.746296 + 34 H 4.099416 2.749165 2.785737 2.164614 1.089699 + 35 H 6.493949 5.108716 4.681335 3.391184 2.158012 + 36 H 7.573156 6.249337 5.294390 3.824163 3.394963 + 37 C 7.154433 6.104543 4.784994 3.676478 4.249233 + 38 H 4.429649 4.722281 3.978639 4.893842 6.207868 + 39 H 4.442409 4.755792 4.024186 4.957506 6.323771 + 40 H 4.033941 4.791965 4.480479 5.713632 6.972476 + 41 H 7.169638 6.221886 4.895006 3.974700 4.721956 + 42 H 7.279170 6.334580 4.968849 4.028634 4.744438 + 43 H 8.105294 6.981606 5.717032 4.480451 4.787793 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391226 0.000000 + 28 C 2.410547 1.396733 0.000000 + 29 N 2.767556 2.379079 1.343680 0.000000 + 30 C 7.148171 7.097380 5.980923 4.734722 0.000000 + 31 H 7.568293 8.003376 7.242967 5.900409 2.735325 + 32 H 6.491979 7.317024 6.979291 5.756864 4.682899 + 33 H 4.098224 5.091394 5.069149 4.088900 5.332273 + 34 H 2.159031 3.392466 3.848333 3.376514 6.448681 + 35 H 1.092364 2.161138 3.405395 3.859840 8.163547 + 36 H 2.164674 1.091509 2.154232 3.358955 8.080257 + 37 C 3.794356 2.528211 1.491241 2.423115 6.372049 + 38 H 7.150616 6.991884 5.836186 4.684112 1.101986 + 39 H 7.268561 7.066618 5.856694 4.694784 1.124952 + 40 H 8.094555 8.125901 7.045220 5.777321 1.088455 + 41 H 4.435477 3.269369 2.135153 2.696024 6.116079 + 42 H 4.420239 3.241383 2.145004 2.748657 6.085688 + 43 H 4.029583 2.643668 2.151474 3.347328 7.468168 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.510979 0.000000 + 33 H 4.308964 2.497443 0.000000 + 34 H 6.123633 4.589542 2.110503 0.000000 + 35 H 8.390915 7.069534 4.592137 2.497733 0.000000 + 36 H 9.085720 8.393349 6.123493 4.308799 2.505609 + 37 C 8.079665 8.167649 6.447740 5.338141 4.685680 + 38 H 3.528263 5.352216 5.770993 6.643845 8.176020 + 39 H 3.518119 5.357362 5.811801 6.788450 8.320482 + 40 H 2.397315 4.736759 5.860792 7.210205 9.079805 + 41 H 7.937953 8.196114 6.652981 5.784795 5.365443 + 42 H 8.003892 8.324945 6.784704 5.807482 5.332363 + 43 H 9.133001 9.088328 7.211710 5.864772 4.734003 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.744644 0.000000 + 38 H 7.922908 6.107316 0.000000 + 39 H 7.997070 6.066544 1.768424 0.000000 + 40 H 9.126933 7.460484 1.782461 1.816679 0.000000 + 41 H 3.547048 1.095938 5.962504 5.631718 7.190007 + 42 H 3.489064 1.104547 5.644028 5.844027 7.160854 + 43 H 2.399440 1.096372 7.186666 7.151764 8.556615 + 41 42 43 + 41 H 0.000000 + 42 H 1.754466 0.000000 + 43 H 1.791181 1.790556 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1714049 0.1408772 0.1240670 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3604.7702671747 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3604.6985735058 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24486 LenP2D= 63623. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.23D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.003591 0.004473 -0.009575 + Rot= 0.999995 -0.002942 0.001266 -0.000068 Ang= -0.37 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7823 S= 0.5160 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25631276 A.U. after 24 cycles + NFock= 24 Conv=0.62D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7826 S= 0.5162 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7826, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10227852D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10134087D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.98299091D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24486 LenP2D= 63623. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001332947 -0.000067140 0.000217464 + 2 6 -0.000489119 -0.000113637 -0.000188917 + 3 6 0.000894312 -0.000732353 0.000959915 + 4 6 0.000367791 -0.000167487 -0.000237190 + 5 6 -0.000460174 0.000898246 -0.001195810 + 6 6 -0.001127509 0.000205078 -0.000391238 + 7 1 -0.000370850 0.000247844 -0.000456096 + 8 1 0.000449228 0.000262678 -0.000233048 + 9 6 -0.001400630 0.002965099 0.000792434 + 10 1 0.000148800 -0.000690199 0.000943944 + 11 1 0.000839345 -0.001479127 -0.001866344 + 12 1 -0.000363071 -0.000512698 0.000141198 + 13 1 0.000509297 -0.001157342 0.001505252 + 14 1 0.000732560 0.000358771 -0.000212751 + 15 53 0.001312016 -0.000027147 0.000164860 + 16 35 0.000268247 0.000173968 -0.000229357 + 17 28 0.000716832 0.000097406 -0.000740673 + 18 7 0.001188943 -0.001014125 0.001511580 + 19 6 -0.000400071 0.001246559 -0.001281039 + 20 6 0.002487015 0.001189749 -0.003253978 + 21 6 -0.002522096 -0.002207668 0.003763402 + 22 6 -0.006845208 -0.002196045 0.005550907 + 23 6 -0.000867196 0.000886275 -0.001852225 + 24 6 -0.000630488 -0.000011613 0.000269929 + 25 6 0.000167720 -0.000020955 -0.000072443 + 26 6 0.000229909 0.000003560 -0.000079429 + 27 6 0.000334657 -0.000154657 0.000054598 + 28 6 0.000471430 -0.000158382 0.000049946 + 29 7 -0.000133774 0.000003561 0.000077270 + 30 6 0.001829194 -0.017737842 0.005507289 + 31 1 0.000443242 0.000228583 0.000025119 + 32 1 0.000074085 0.001891364 -0.002293130 + 33 1 0.005891594 0.000990497 -0.002817300 + 34 1 0.000027953 -0.000065575 -0.000092986 + 35 1 -0.000101257 0.000007060 0.000044077 + 36 1 -0.000162337 0.000141057 -0.000061026 + 37 6 0.000029433 0.003246923 0.003176353 + 38 1 0.000315776 0.000243343 -0.000502674 + 39 1 0.001685298 0.014171838 0.000300770 + 40 1 -0.003981990 0.002093740 -0.003864147 + 41 1 -0.002141808 -0.001738636 -0.001415270 + 42 1 0.001018493 -0.001028685 -0.001916866 + 43 1 0.000897354 -0.000271885 0.000197630 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.017737842 RMS 0.002572741 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 43 Step number 1 out of a maximum of 40 + Point Number: 43 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.25949 + NET REACTION COORDINATE UP TO THIS POINT = 11.88556 + # OF POINTS ALONG THE PATH = 43 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.016998 -1.531729 -1.666961 + 2 6 0 -0.109279 -0.756801 -2.389229 + 3 6 0 1.254145 -0.905702 -2.154570 + 4 6 0 1.739514 -1.824187 -1.212285 + 5 6 0 0.806286 -2.571392 -0.488308 + 6 6 0 -0.565403 -2.429465 -0.697620 + 7 1 0 -0.465574 -0.041863 -3.131181 + 8 1 0 1.963092 -0.296594 -2.727050 + 9 6 0 3.215844 -2.011578 -1.015686 + 10 1 0 3.432373 -2.696051 -0.184463 + 11 1 0 3.680946 -2.432217 -1.926124 + 12 1 0 3.717423 -1.044786 -0.813797 + 13 1 0 1.158115 -3.289688 0.257175 + 14 1 0 -1.277264 -3.015395 -0.114337 + 15 53 0 -3.050146 -1.379535 -2.079522 + 16 35 0 -3.300879 -1.536783 2.355319 + 17 28 0 -1.787782 -0.072421 1.493343 + 18 7 0 -1.652778 1.460699 0.259579 + 19 6 0 -2.693110 2.072268 -0.333685 + 20 6 0 -2.483627 2.980686 -1.377198 + 21 6 0 -1.188107 3.265444 -1.788473 + 22 6 0 -0.122423 2.652895 -1.139114 + 23 6 0 -0.392387 1.753185 -0.110934 + 24 6 0 0.651143 1.044558 0.653883 + 25 6 0 2.015270 1.316366 0.541353 + 26 6 0 2.902623 0.600896 1.334848 + 27 6 0 2.406919 -0.372874 2.196381 + 28 6 0 1.031341 -0.601449 2.263298 + 29 7 0 0.183466 0.115955 1.506456 + 30 6 0 -4.053752 1.736453 0.173961 + 31 1 0 -3.342572 3.456654 -1.854173 + 32 1 0 -1.008835 3.965398 -2.606737 + 33 1 0 0.912456 2.851742 -1.463370 + 34 1 0 2.375423 2.083815 -0.143525 + 35 1 0 3.975217 0.798706 1.281825 + 36 1 0 3.076872 -0.959981 2.825858 + 37 6 0 0.438877 -1.630167 3.165503 + 38 1 0 -4.127177 1.948897 1.247400 + 39 1 0 -4.246103 0.672277 0.052104 + 40 1 0 -4.829598 2.305780 -0.366468 + 41 1 0 -0.209145 -2.318916 2.586973 + 42 1 0 -0.230595 -1.162384 3.897723 + 43 1 0 1.216189 -2.200715 3.691831 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395041 0.000000 + 3 C 2.405776 1.391459 0.000000 + 4 C 2.809025 2.437734 1.402533 0.000000 + 5 C 2.407174 2.782894 2.398235 1.397631 0.000000 + 6 C 1.396241 2.422270 2.784836 2.438008 1.394807 + 7 H 2.160487 1.090218 2.158105 3.423631 3.873102 + 8 H 3.395627 2.149566 1.096062 2.162878 3.394830 + 9 C 4.309451 3.810188 2.523546 1.501105 2.529326 + 10 H 4.832220 4.600541 3.439673 2.163871 2.646544 + 11 H 4.790482 4.169806 2.876074 2.156020 3.217196 + 12 H 4.835261 4.148321 2.807981 2.162957 3.303209 + 13 H 3.394678 3.876243 3.392511 2.155234 1.093379 + 14 H 2.163249 3.411828 3.875743 3.424239 2.162908 + 15 I 2.080158 3.021989 4.330943 4.887807 4.338727 + 16 Br 4.625459 5.771085 6.440932 6.181906 5.101513 + 17 Ni 3.565279 4.284871 4.822339 4.778172 4.111082 + 18 N 3.615300 3.783634 4.458494 4.946161 4.781641 + 19 C 4.192346 4.347997 5.269226 5.966779 5.816637 + 20 C 4.753614 4.542086 5.447867 6.399134 6.514539 + 21 C 4.801761 4.207521 4.847378 5.899771 6.303704 + 22 C 4.311608 3.631665 3.948380 4.849374 5.345955 + 23 C 3.688091 3.401589 3.735932 4.307617 4.503465 + 24 C 3.847890 3.617135 3.471964 3.591216 3.795229 + 25 C 4.709877 4.171336 3.575597 3.607542 4.199584 + 26 C 5.377953 4.978318 4.142868 3.704287 4.216864 + 27 C 5.290705 5.244661 4.532501 3.764405 3.821395 + 28 C 4.528581 4.792823 4.433934 3.751836 3.391557 + 29 N 3.771810 4.002970 3.948829 3.684697 3.404236 + 30 C 4.826166 5.324015 6.369993 6.939868 6.528101 + 31 H 5.507023 5.337947 6.344304 7.357099 7.444189 + 32 H 5.576885 4.812035 5.390097 6.558751 7.107182 + 33 H 4.793647 3.862996 3.835738 4.755142 5.511116 + 34 H 5.186669 4.391587 3.773431 4.101110 4.924634 + 35 H 6.248878 5.707833 4.702984 4.254236 4.953086 + 36 H 6.105087 6.114734 5.303767 4.340734 4.328498 + 37 C 5.047967 5.649628 5.430717 4.571032 3.790940 + 38 H 5.502860 6.057176 6.977160 7.396234 6.912652 + 39 H 4.270825 5.011556 6.132875 6.607468 6.028273 + 40 H 5.563603 5.979330 7.107943 7.805464 7.454183 + 41 H 4.400937 5.216585 5.159517 4.298417 3.248415 + 42 H 5.632100 6.301189 6.237033 5.516475 4.722043 + 43 H 5.843913 6.389135 5.988231 4.946312 4.216513 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.410692 0.000000 + 8 H 3.880852 2.475203 0.000000 + 9 C 3.817542 4.680591 2.727513 0.000000 + 10 H 4.039382 5.560742 3.792220 1.098326 0.000000 + 11 H 4.420487 4.935542 2.855414 1.105511 1.778982 + 12 H 4.502603 4.886060 2.701482 1.107713 1.789970 + 13 H 2.149915 4.966457 4.302581 2.736419 2.391589 + 14 H 1.090999 4.313012 4.971725 4.691279 4.720972 + 15 I 3.030833 3.094408 5.169585 6.387007 6.880953 + 16 Br 4.195253 6.354165 7.421451 7.352332 7.289107 + 17 Ni 3.442411 4.809926 5.650755 5.923836 6.078527 + 18 N 4.151143 3.894150 5.008248 6.114449 6.582895 + 19 C 4.992513 4.154209 5.746296 7.215169 7.764063 + 20 C 5.780237 4.035443 5.686473 7.585338 8.285349 + 21 C 5.831784 3.641868 4.847586 6.916570 7.711103 + 22 C 5.120697 3.368651 3.945934 5.737297 6.493009 + 23 C 4.227138 3.514177 4.073565 5.292574 5.867699 + 24 C 3.921145 4.093174 3.866601 4.324941 4.736055 + 25 C 4.714464 4.635394 3.645109 3.865353 4.316768 + 26 C 5.034006 5.630569 4.264648 3.528192 3.668625 + 27 C 4.630282 6.061658 4.943983 3.695549 3.480967 + 28 C 3.828612 5.626214 5.085732 4.184764 4.017941 + 29 N 3.449336 4.685492 4.610839 4.481396 4.617574 + 30 C 5.503009 5.192436 6.982232 8.264988 8.707332 + 31 H 6.610346 4.706112 6.557351 8.580061 9.302881 + 32 H 6.688470 4.077783 5.197249 7.490233 8.364607 + 33 H 5.537290 3.612964 3.551442 5.399805 6.226041 + 34 H 5.415272 4.638520 3.537084 4.270739 4.895502 + 35 H 5.912404 6.316788 4.617294 3.708490 3.828579 + 36 H 5.276405 6.991293 5.702225 3.985301 3.493187 + 37 C 4.070771 6.556597 6.230877 5.033822 4.617294 + 38 H 5.969874 6.045034 7.611167 8.644471 8.987356 + 39 H 4.871390 4.993566 6.871428 8.001494 8.388122 + 40 H 6.380875 5.674485 7.647571 9.153699 9.659793 + 41 H 3.305706 6.160195 6.086644 4.980377 4.591704 + 42 H 4.778574 7.121535 7.032032 6.061407 5.695060 + 43 H 4.742750 7.351357 6.736882 5.118115 4.492492 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.778641 0.000000 + 13 H 3.444811 3.568841 0.000000 + 14 H 5.310980 5.414743 2.478776 0.000000 + 15 I 6.814636 6.893048 5.178639 3.111446 0.000000 + 16 Br 8.238837 7.716341 5.230441 3.518595 4.444705 + 17 Ni 6.867924 6.047783 4.534008 3.392103 4.008425 + 18 N 6.955623 6.022346 5.519719 4.507354 3.935856 + 19 C 7.965854 7.144331 6.628094 5.285551 3.884632 + 20 C 8.222092 7.414504 7.433105 6.245247 4.452609 + 21 C 7.495996 6.602446 7.256665 6.500739 5.012756 + 22 C 6.398700 5.340702 6.237283 5.874805 5.071136 + 23 C 6.115925 5.021274 5.288679 4.849986 4.555541 + 24 C 5.284326 3.990177 4.381790 4.559838 5.200698 + 25 C 4.786939 3.210731 4.693741 5.480407 6.308352 + 26 C 4.521007 2.826455 4.397878 5.713943 7.142512 + 27 C 4.781117 3.351128 3.718580 5.088766 7.005446 + 28 C 5.284257 4.108540 3.356669 4.099992 6.010327 + 29 N 5.523418 4.384033 3.756201 3.816550 5.054896 + 30 C 9.034031 8.312769 7.241034 5.511085 3.974266 + 31 H 9.165903 8.437350 8.380162 7.012841 4.850260 + 32 H 7.961580 7.117168 8.095304 7.417249 5.745713 + 33 H 5.983217 4.844864 6.382616 6.406095 5.829714 + 34 H 5.027583 3.469636 5.524214 6.272552 6.721583 + 35 H 4.562499 2.802955 5.069610 6.639668 8.086972 + 36 H 5.011358 3.696564 3.963242 5.641628 7.859969 + 37 C 6.089249 5.189062 3.424863 3.952385 6.304473 + 38 H 9.499063 8.645717 7.507172 5.883921 4.827718 + 39 H 8.740101 8.192426 6.704088 4.737154 3.191250 + 40 H 9.864608 9.191190 8.218936 6.402933 4.436502 + 41 H 5.959336 5.348512 2.870498 2.987145 5.543455 + 42 H 7.129503 6.148097 4.439316 4.541562 6.612448 + 43 H 6.139221 5.281386 3.603622 4.622545 7.223881 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.275263 0.000000 + 18 N 4.011641 1.972525 0.000000 + 19 C 4.541517 2.959281 1.344720 0.000000 + 20 C 5.916680 4.248019 2.383214 1.399294 0.000000 + 21 C 6.685521 4.719244 2.769032 2.409379 1.388743 + 22 C 6.314036 4.138914 2.391582 2.755772 2.395708 + 23 C 5.036429 2.802440 1.345888 2.333401 2.735593 + 24 C 5.017637 2.810817 2.374173 3.635314 4.207215 + 25 C 6.300188 4.159113 3.681685 4.848291 5.166321 + 26 C 6.640366 4.741137 4.758901 6.021724 6.483076 + 27 C 5.827427 4.263807 4.857399 6.195987 6.923457 + 28 C 4.432995 2.969875 3.933425 5.269214 6.199991 + 29 N 3.948768 1.980272 2.595155 3.935476 4.861638 + 30 C 4.004899 3.185501 2.418274 1.490578 2.533673 + 31 H 6.531154 5.106624 3.362617 2.156434 1.091713 + 32 H 7.755609 5.807013 3.860564 3.404040 2.157878 + 33 H 7.182877 4.958242 3.388802 3.857963 3.399623 + 34 H 7.181459 4.965981 4.095994 5.072112 5.092808 + 35 H 7.716766 5.832304 5.758259 6.978425 7.317657 + 36 H 6.421045 5.121349 5.900429 7.243614 8.007102 + 37 C 3.827649 3.190721 4.729996 5.980108 7.101910 + 38 H 3.749696 3.101448 2.708649 2.138130 3.264101 + 39 H 3.328392 2.945350 2.718454 2.126170 3.236971 + 40 H 4.950797 4.285718 3.346384 2.149462 2.642093 + 41 H 3.197532 2.955480 4.667582 5.829478 6.998120 + 42 H 3.456274 3.064946 4.705237 5.867859 7.075730 + 43 H 4.757202 4.287986 5.780767 7.053069 8.138219 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390167 0.000000 + 23 C 2.394626 1.392665 0.000000 + 24 C 3.778925 2.529821 1.475145 0.000000 + 25 C 4.414591 3.029853 2.532410 1.395488 0.000000 + 26 C 5.795603 4.413852 3.778246 2.393681 1.388858 + 27 C 6.483874 5.165111 4.204752 2.733342 2.397089 + 28 C 6.024587 4.847508 3.634319 2.333260 2.758845 + 29 N 4.759942 3.678135 2.372357 1.344584 2.393307 + 30 C 3.794849 4.244925 3.672471 4.779653 6.094627 + 31 H 2.163931 3.395099 3.826785 5.297010 6.247067 + 32 H 1.091619 2.159237 3.391597 4.681717 5.106177 + 33 H 2.165458 1.102568 2.176815 2.795882 2.755447 + 34 H 4.098884 2.748506 2.787679 2.165423 1.089837 + 35 H 6.493954 5.107800 4.682603 3.391788 2.158162 + 36 H 7.572074 6.245748 5.293560 3.823586 3.395250 + 37 C 7.152339 6.098312 4.782584 3.675248 4.248910 + 38 H 4.425828 4.714777 3.978949 4.899228 6.215163 + 39 H 4.411755 4.727219 4.005755 4.948106 6.313399 + 40 H 4.025359 4.782779 4.478784 5.715796 6.975335 + 41 H 7.161561 6.213707 4.888178 3.973649 4.727352 + 42 H 7.270165 6.319635 4.959440 4.021262 4.738495 + 43 H 8.105138 6.977639 5.716805 4.481094 4.788936 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391470 0.000000 + 28 C 2.410259 1.396045 0.000000 + 29 N 2.767387 2.378801 1.344013 0.000000 + 30 C 7.143410 7.090819 5.974051 4.728168 0.000000 + 31 H 7.571503 8.008053 7.249336 5.906525 2.752853 + 32 H 6.492724 7.318327 6.981092 5.758311 4.687430 + 33 H 4.105739 5.101503 5.081999 4.103148 5.346770 + 34 H 2.159299 3.392855 3.848375 3.376327 6.446375 + 35 H 1.091970 2.160688 3.404428 3.859273 8.159110 + 36 H 2.165597 1.090767 2.151561 3.357121 8.071500 + 37 C 3.794599 2.528473 1.491056 2.422110 6.361381 + 38 H 7.158410 6.998971 5.843511 4.691314 1.096720 + 39 H 7.263251 7.067742 5.862011 4.695287 1.088264 + 40 H 8.098663 8.130840 7.051117 5.782213 1.103691 + 41 H 4.447046 3.283814 2.143190 2.692630 6.086842 + 42 H 4.415262 3.236414 2.139737 2.742946 6.073400 + 43 H 4.030937 2.644847 2.152331 3.348036 7.459824 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.504297 0.000000 + 33 H 4.315543 2.497775 0.000000 + 34 H 6.124253 4.589224 2.114705 0.000000 + 35 H 8.393403 7.070334 4.596907 2.498493 0.000000 + 36 H 9.089478 8.394370 6.132813 4.309751 2.506800 + 37 C 8.085311 8.168536 6.460515 5.337934 4.685443 + 38 H 3.536763 5.352075 5.793212 6.651067 8.183698 + 39 H 3.493282 5.328602 5.801506 6.773133 8.313742 + 40 H 2.397713 4.729839 5.871325 7.211887 9.083662 + 41 H 7.930911 8.191869 6.663255 5.789615 5.378835 + 42 H 8.006511 8.319123 6.794195 5.801794 5.327068 + 43 H 9.140366 9.090855 7.224657 5.866087 4.734649 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.742904 0.000000 + 38 H 7.927889 6.110456 0.000000 + 39 H 7.998996 6.078120 1.752893 0.000000 + 40 H 9.130630 7.464806 1.795920 1.784377 0.000000 + 41 H 3.563941 1.108605 5.946398 5.627595 7.173507 + 42 H 3.482700 1.096886 5.646913 5.854833 7.166750 + 43 H 2.398223 1.098526 7.193475 7.165077 8.563284 + 41 42 43 + 41 H 0.000000 + 42 H 1.748168 0.000000 + 43 H 1.807280 1.792681 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1718138 0.1412886 0.1241095 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3608.8031649680 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3608.7314078044 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24491 LenP2D= 63667. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.008484 0.005633 -0.008808 + Rot= 0.999995 -0.002933 0.001028 -0.000307 Ang= -0.36 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7826 S= 0.5162 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25659264 A.U. after 23 cycles + NFock= 23 Conv=0.42D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7819 S= 0.5158 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7819, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.98957844D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24491 LenP2D= 63667. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000062730 -0.001189878 0.001313151 + 2 6 0.001161209 -0.000317397 0.000715313 + 3 6 0.001832898 0.000522805 0.000368934 + 4 6 0.000211847 0.000408741 -0.000665423 + 5 6 -0.000382497 0.000007092 -0.000061738 + 6 6 -0.000301884 0.000734958 -0.001478662 + 7 1 -0.000150463 0.000257520 -0.000793318 + 8 1 -0.000879346 -0.000817947 0.000577667 + 9 6 0.001863138 0.003410384 -0.002789188 + 10 1 -0.000064230 0.000576478 0.000686023 + 11 1 -0.000757031 0.000667526 0.001849838 + 12 1 -0.001722960 -0.004294597 -0.000286731 + 13 1 -0.000260564 0.000069921 0.000321168 + 14 1 -0.000404020 -0.000023908 0.000164002 + 15 53 -0.000528967 0.000067355 0.000054774 + 16 35 -0.000970913 -0.001220613 0.000390320 + 17 28 0.000935095 0.000788510 0.000151203 + 18 7 -0.000924706 0.000965782 -0.001088703 + 19 6 0.000490130 0.000387056 -0.000144308 + 20 6 -0.002092452 -0.000980738 0.002552696 + 21 6 0.001333291 0.000278090 -0.000015172 + 22 6 0.008155613 0.001755027 -0.005049575 + 23 6 0.001360803 -0.000075322 0.000029390 + 24 6 0.000458455 0.000042093 -0.000003118 + 25 6 -0.000188203 0.000063982 0.000042877 + 26 6 -0.000185114 -0.000108523 0.000010217 + 27 6 0.000183314 0.000001195 -0.000166766 + 28 6 -0.000436952 0.000059012 0.000122698 + 29 7 0.000087687 -0.000112802 0.000120666 + 30 6 -0.002112703 0.009908795 -0.005272538 + 31 1 0.000291167 -0.000350052 0.000198953 + 32 1 0.000251665 0.000075765 -0.000328809 + 33 1 -0.007700570 -0.001305754 0.003687527 + 34 1 -0.000069999 -0.000070197 0.000086196 + 35 1 0.000153877 0.000041098 -0.000089107 + 36 1 0.000378085 -0.000011224 0.000134996 + 37 6 -0.001444254 -0.004286620 -0.004381284 + 38 1 -0.000027142 0.000445755 0.002307946 + 39 1 -0.001554590 -0.008699536 -0.000139304 + 40 1 0.002413008 -0.001899064 0.002486163 + 41 1 0.003409839 0.002572869 0.002473956 + 42 1 -0.001155075 0.001381809 0.002154588 + 43 1 -0.000719217 0.000274549 -0.000247517 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009908795 RMS 0.002086365 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 44 Step number 1 out of a maximum of 40 + Point Number: 44 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26129 + NET REACTION COORDINATE UP TO THIS POINT = 12.14685 + # OF POINTS ALONG THE PATH = 44 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.013701 -1.515680 -1.685194 + 2 6 0 -0.093114 -0.751818 -2.407257 + 3 6 0 1.269252 -0.907342 -2.161548 + 4 6 0 1.740015 -1.826374 -1.216782 + 5 6 0 0.795742 -2.560047 -0.490876 + 6 6 0 -0.574685 -2.408957 -0.711014 + 7 1 0 -0.439635 -0.044305 -3.166297 + 8 1 0 1.980948 -0.312789 -2.739147 + 9 6 0 3.212646 -2.019101 -1.015955 + 10 1 0 3.417471 -2.695671 -0.172292 + 11 1 0 3.683900 -2.444265 -1.912799 + 12 1 0 3.714358 -1.079358 -0.798011 + 13 1 0 1.133588 -3.271723 0.274794 + 14 1 0 -1.291207 -2.980047 -0.119050 + 15 53 0 -3.044602 -1.351484 -2.106240 + 16 35 0 -3.298096 -1.573727 2.330805 + 17 28 0 -1.781424 -0.072384 1.498306 + 18 7 0 -1.654682 1.459375 0.259171 + 19 6 0 -2.697648 2.068446 -0.333161 + 20 6 0 -2.488944 2.977798 -1.373119 + 21 6 0 -1.192653 3.263575 -1.787051 + 22 6 0 -0.123147 2.649131 -1.146668 + 23 6 0 -0.393122 1.750706 -0.113949 + 24 6 0 0.650751 1.044338 0.654310 + 25 6 0 2.014819 1.312971 0.536684 + 26 6 0 2.904075 0.598111 1.328941 + 27 6 0 2.410898 -0.372852 2.195278 + 28 6 0 1.033973 -0.598633 2.267686 + 29 7 0 0.185207 0.118811 1.511946 + 30 6 0 -4.059137 1.732912 0.177905 + 31 1 0 -3.346260 3.453419 -1.851755 + 32 1 0 -1.016978 3.964214 -2.608531 + 33 1 0 0.896747 2.860984 -1.436944 + 34 1 0 2.374146 2.076450 -0.152918 + 35 1 0 3.976925 0.794945 1.270691 + 36 1 0 3.084352 -0.956382 2.825190 + 37 6 0 0.440254 -1.625580 3.172172 + 38 1 0 -4.124796 1.960318 1.253102 + 39 1 0 -4.254915 0.649919 0.081456 + 40 1 0 -4.837539 2.288089 -0.354343 + 41 1 0 -0.194175 -2.314872 2.606632 + 42 1 0 -0.221547 -1.147924 3.920055 + 43 1 0 1.221939 -2.193199 3.695779 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.397262 0.000000 + 3 C 2.410158 1.393055 0.000000 + 4 C 2.810497 2.435624 1.399578 0.000000 + 5 C 2.406486 2.780696 2.397246 1.398881 0.000000 + 6 C 1.392732 2.419765 2.785499 2.439886 1.396195 + 7 H 2.165217 1.093980 2.162094 3.424507 3.874660 + 8 H 3.394950 2.145840 1.092532 2.160228 3.392581 + 9 C 4.308517 3.803916 2.514989 1.498705 2.531750 + 10 H 4.828720 4.593239 3.430759 2.158818 2.644496 + 11 H 4.793905 4.168297 2.873070 2.155207 3.221294 + 12 H 4.830322 4.146540 2.804882 2.152076 3.287110 + 13 H 3.396482 3.879190 3.397714 2.163698 1.098578 + 14 H 2.161987 3.411206 3.876062 3.424074 2.161020 + 15 I 2.080577 3.026796 4.337011 4.889706 4.338003 + 16 Br 4.620614 5.778986 6.440960 6.166990 5.068946 + 17 Ni 3.578711 4.308764 4.837180 4.780033 4.097206 + 18 N 3.611422 3.799698 4.473323 4.949601 4.766854 + 19 C 4.184451 4.363412 5.285320 5.970198 5.800999 + 20 C 4.739734 4.551865 5.462598 6.402234 6.498864 + 21 C 4.783689 4.209160 4.857754 5.901977 6.288748 + 22 C 4.292872 3.627181 3.951868 4.848343 5.330099 + 23 C 3.677392 3.407623 3.744512 4.308366 4.487546 + 24 C 3.846735 3.626666 3.481473 3.595618 3.784715 + 25 C 4.702121 4.168156 3.572970 3.606334 4.188353 + 26 C 5.376066 4.976407 4.137940 3.703224 4.210792 + 27 C 5.300189 5.253287 4.535523 3.768947 3.822039 + 28 C 4.545240 4.811329 4.446209 3.761298 3.393165 + 29 N 3.785584 4.024377 3.965186 3.694202 3.400048 + 30 C 4.826921 5.346614 6.390282 6.945778 6.515106 + 31 H 5.491860 5.345611 6.357292 7.358641 7.427647 + 32 H 5.557140 4.809885 5.399880 6.562688 7.094815 + 33 H 4.781907 3.869583 3.855398 4.767693 5.503892 + 34 H 5.169988 4.378186 3.762765 4.094626 4.909448 + 35 H 6.243603 5.699561 4.691432 4.250011 4.947627 + 36 H 6.119674 6.125083 5.307028 4.347604 4.336562 + 37 C 5.071495 5.672563 5.445335 4.581770 3.797041 + 38 H 5.513172 6.083451 6.998504 7.405091 6.905566 + 39 H 4.279760 5.047688 6.162187 6.614880 6.011703 + 40 H 5.555319 5.997088 7.125284 7.806204 7.433500 + 41 H 4.441858 5.252851 5.182499 4.312565 3.261074 + 42 H 5.672880 6.340999 6.266279 5.540317 4.741864 + 43 H 5.866173 6.407339 5.996994 4.953405 4.224251 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411485 0.000000 + 8 H 3.877952 2.472602 0.000000 + 9 C 3.819536 4.675783 2.719922 0.000000 + 10 H 4.038532 5.556175 3.785561 1.100667 0.000000 + 11 H 4.425052 4.933012 2.850629 1.098715 1.778638 + 12 H 4.491246 4.892419 2.712996 1.087350 1.758447 + 13 H 2.152762 4.973164 4.307801 2.749104 2.397466 + 14 H 1.090857 4.316187 4.968518 4.691753 4.717558 + 15 I 3.027440 3.101337 5.170650 6.386516 6.877891 + 16 Br 4.167402 6.381854 7.427159 7.334093 7.254178 + 17 Ni 3.434659 4.853834 5.671794 5.920469 6.058139 + 18 N 4.131785 3.933348 5.034708 6.116913 6.570944 + 19 C 4.969595 4.193924 5.774800 7.218436 7.753540 + 20 C 5.754989 4.067955 5.716112 7.589776 8.277438 + 21 C 5.806665 3.662162 4.875306 6.921554 7.705408 + 22 C 5.096856 3.381370 3.966885 5.739076 6.484775 + 23 C 4.206216 3.541336 4.097059 5.294018 5.856134 + 24 C 3.910378 4.119603 3.889315 4.328712 4.725006 + 25 C 4.702662 4.645278 3.657228 3.866288 4.305729 + 26 C 5.030472 5.639171 4.269806 3.527542 3.655993 + 27 C 4.637453 6.081116 4.953486 3.696613 3.466132 + 28 C 3.838973 5.657471 5.103611 4.188871 4.004014 + 29 N 3.450884 4.722604 4.634949 4.486238 4.604943 + 30 C 5.485130 5.238605 7.012611 8.269324 8.696819 + 31 H 6.584100 4.733980 6.584143 8.582907 9.294083 + 32 H 6.664345 4.088111 5.224689 7.498405 8.363831 + 33 H 5.519454 3.635559 3.597786 5.418104 6.231358 + 34 H 5.396847 4.636315 3.542831 4.268659 4.884880 + 35 H 5.908409 6.316423 4.614087 3.705634 3.818323 + 36 H 5.291811 7.010583 5.709077 3.987508 3.481522 + 37 C 4.089366 6.591724 6.248268 5.037998 4.603734 + 38 H 5.962516 6.093440 7.641020 8.649997 8.977516 + 39 H 4.850652 5.058282 6.911483 8.005776 8.373940 + 40 H 6.353061 5.717404 7.677475 9.153966 9.644491 + 41 H 3.340721 6.208256 6.108753 4.981671 4.572900 + 42 H 4.812661 7.175090 7.063527 6.075921 5.690807 + 43 H 4.763846 7.380153 6.746874 5.117974 4.476026 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.762569 0.000000 + 13 H 3.460396 3.552146 0.000000 + 14 H 5.315664 5.397155 2.473827 0.000000 + 15 I 6.819409 6.889779 5.178216 3.110553 0.000000 + 16 Br 8.216707 7.694699 5.172059 3.465131 4.449834 + 17 Ni 6.865219 6.040752 4.497782 3.363132 4.027961 + 18 N 6.961057 6.032362 5.491628 4.470306 3.927847 + 19 C 7.973956 7.158113 6.600408 5.245112 3.867830 + 20 C 8.233713 7.434529 7.409107 6.205093 4.425936 + 21 C 7.508397 6.627067 7.236900 6.463340 4.983009 + 22 C 6.404939 5.361869 6.217431 5.840206 5.045850 + 23 C 6.120111 5.034739 5.263721 4.815248 4.541273 + 24 C 5.287759 4.000626 4.359535 4.534861 5.197715 + 25 C 4.785668 3.223831 4.675957 5.458003 6.299374 + 26 C 4.513652 2.827435 4.384229 5.700902 7.140599 + 27 C 4.773634 3.340350 3.704489 5.085191 7.015930 + 28 C 5.282511 4.100495 3.335709 4.095621 6.027669 + 29 N 5.526218 4.384793 3.731715 3.800378 5.068009 + 30 C 9.042924 8.323971 7.212499 5.473719 3.969899 + 31 H 9.176577 8.456286 8.355764 6.972446 4.821084 + 32 H 7.978151 7.148506 8.080673 7.382105 5.711410 + 33 H 6.011683 4.886048 6.371518 6.375079 5.807503 + 34 H 5.024888 3.488759 5.506803 6.245328 6.702913 + 35 H 4.551148 2.803833 5.061043 6.628360 8.081625 + 36 H 5.002179 3.679622 3.958637 5.648830 7.876496 + 37 C 6.086741 5.174985 3.403719 3.957863 6.330955 + 38 H 9.507840 8.654423 7.482108 5.858262 4.839425 + 39 H 8.750761 8.202022 6.667280 4.690461 3.202576 + 40 H 9.871114 9.201711 8.183012 6.354927 4.419306 + 41 H 5.956632 5.328669 2.848858 3.012521 5.591442 + 42 H 7.138291 6.144607 4.431122 4.562369 6.657876 + 43 H 6.130288 5.258036 3.588057 4.635509 7.250882 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.290715 0.000000 + 18 N 4.023951 1.974286 0.000000 + 19 C 4.552217 2.962582 1.345215 0.000000 + 20 C 5.923695 4.248444 2.380330 1.397137 0.000000 + 21 C 6.692468 4.718988 2.766882 2.409802 1.390461 + 22 C 6.325002 4.141548 2.395308 2.761711 2.399229 + 23 C 5.046539 2.801858 1.347452 2.336633 2.735641 + 24 C 5.025763 2.806221 2.375587 3.638087 4.207900 + 25 C 6.307056 4.153960 3.682890 4.851259 5.167482 + 26 C 6.647371 4.736259 4.761139 6.025261 6.484496 + 27 C 5.835502 4.260472 4.861534 6.200822 6.925949 + 28 C 4.440903 2.965695 3.936800 5.272828 6.201392 + 29 N 3.958361 1.975951 2.598413 3.939080 4.862971 + 30 C 4.018460 3.192260 2.421328 1.492455 2.533954 + 31 H 6.539749 5.109101 3.360604 2.155220 1.091008 + 32 H 7.763332 5.809012 3.860648 3.405275 2.160080 + 33 H 7.173514 4.938921 3.369140 3.842672 3.388307 + 34 H 7.187976 4.961128 4.096590 5.075002 5.094209 + 35 H 7.724013 5.827748 5.760177 6.981696 7.318609 + 36 H 6.431265 5.120337 5.905825 7.249572 8.010318 + 37 C 3.832211 3.185921 4.731942 5.981606 7.101476 + 38 H 3.786073 3.111816 2.709300 2.136510 3.257041 + 39 H 3.304493 2.940636 2.729105 2.146906 3.263964 + 40 H 4.949094 4.282987 3.345706 2.151238 2.651321 + 41 H 3.203077 2.962516 4.678525 5.841510 7.008334 + 42 H 3.488865 3.074877 4.717409 5.879282 7.083809 + 43 H 4.762102 4.283332 5.781567 7.053874 8.136559 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389775 0.000000 + 23 C 2.393176 1.395192 0.000000 + 24 C 3.779338 2.533338 1.476093 0.000000 + 25 C 4.415028 3.031483 2.532412 1.395235 0.000000 + 26 C 5.796316 4.415811 3.779142 2.394100 1.389055 + 27 C 6.485995 5.169368 4.207678 2.735165 2.397877 + 28 C 6.026227 4.852289 3.637057 2.334351 2.759104 + 29 N 4.761451 3.683181 2.375096 1.344942 2.392620 + 30 C 3.797462 4.252760 3.677657 4.783737 6.099017 + 31 H 2.162927 3.395952 3.826255 5.297182 6.247185 + 32 H 1.093885 2.159959 3.392897 4.685417 5.110113 + 33 H 2.156443 1.081354 2.155642 2.781018 2.746203 + 34 H 4.098989 2.748085 2.786647 2.164939 1.089755 + 35 H 6.493724 5.108054 4.682736 3.391984 2.158004 + 36 H 7.574534 6.250074 5.297139 3.825965 3.395751 + 37 C 7.152909 6.102700 4.784602 3.675921 4.249722 + 38 H 4.420235 4.716625 3.979718 4.899329 6.215077 + 39 H 4.438465 4.751489 4.020368 4.954724 6.321110 + 40 H 4.036016 4.794124 4.483237 5.717134 6.978509 + 41 H 7.170808 6.223635 4.895924 3.976148 4.724996 + 42 H 7.278422 6.332376 4.970380 4.028896 4.743894 + 43 H 8.103584 6.979019 5.716366 4.478664 4.785580 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391594 0.000000 + 28 C 2.410543 1.397191 0.000000 + 29 N 2.766850 2.379575 1.343977 0.000000 + 30 C 7.148354 7.096857 5.978549 4.732805 0.000000 + 31 H 7.572073 8.010225 7.250887 5.908075 2.754607 + 32 H 6.496844 7.323732 6.985948 5.762872 4.690167 + 33 H 4.098789 5.093465 5.070706 4.089223 5.333017 + 34 H 2.159216 3.393296 3.848565 3.375733 6.450937 + 35 H 1.092311 2.161261 3.405440 3.859078 8.164083 + 36 H 2.165112 1.091254 2.154726 3.359418 8.078975 + 37 C 3.796409 2.531223 1.491717 2.421632 6.363144 + 38 H 7.160055 7.003334 5.847265 4.694068 1.100941 + 39 H 7.267051 7.067345 5.857544 4.695004 1.104764 + 40 H 8.100744 8.131483 7.048607 5.780725 1.094267 + 41 H 4.440396 3.275219 2.137454 2.695382 6.100918 + 42 H 4.419505 3.241197 2.146712 2.751192 6.085227 + 43 H 4.027769 2.641740 2.148819 3.345046 7.461872 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.501835 0.000000 + 33 H 4.304202 2.500415 0.000000 + 34 H 6.124144 4.592756 2.108773 0.000000 + 35 H 8.393223 7.073309 4.592091 2.497563 0.000000 + 36 H 9.092465 8.399910 6.125657 4.309476 2.506052 + 37 C 8.085404 8.172261 6.448379 5.338650 4.688562 + 38 H 3.532082 5.346620 5.767447 6.650310 8.185126 + 39 H 3.524567 5.357688 5.808095 6.784863 8.318563 + 40 H 2.413327 4.742093 5.863640 7.217601 9.086528 + 41 H 7.942672 8.203771 6.658086 5.787495 5.371570 + 42 H 8.015608 8.330012 6.783757 5.807178 5.331138 + 43 H 9.139358 9.092349 7.210781 5.862589 4.732864 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.749451 0.000000 + 38 H 7.934130 6.114014 0.000000 + 39 H 7.998319 6.064241 1.762620 0.000000 + 40 H 9.131942 7.457091 1.788663 1.792477 0.000000 + 41 H 3.555559 1.094284 5.963143 5.626376 7.177427 + 42 H 3.487748 1.107007 5.657664 5.851079 7.168266 + 43 H 2.399213 1.098812 7.197635 7.151404 8.555858 + 41 42 43 + 41 H 0.000000 + 42 H 1.757156 0.000000 + 43 H 1.790648 1.796261 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1717562 0.1413701 0.1238428 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.4987015697 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3606.4269628508 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24489 LenP2D= 63650. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.003556 0.003770 -0.008640 + Rot= 0.999995 -0.002866 0.000958 -0.000290 Ang= -0.35 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7819 S= 0.5158 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25676938 A.U. after 22 cycles + NFock= 22 Conv=0.70D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7823 S= 0.5160 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7823, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.98877316D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24489 LenP2D= 63650. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000785363 0.001272309 -0.001643169 + 2 6 -0.000064027 0.000330235 -0.000552044 + 3 6 -0.003160291 -0.000139874 -0.001429083 + 4 6 -0.000237972 -0.000154822 0.001163157 + 5 6 0.000280707 -0.001283415 0.001704144 + 6 6 0.001869712 -0.000640238 0.001672630 + 7 1 0.000598656 -0.001043720 0.001369427 + 8 1 0.000902336 0.000533219 -0.000255917 + 9 6 -0.003334102 -0.008071086 0.003150967 + 10 1 -0.000468314 -0.000192934 -0.001233271 + 11 1 0.000706922 -0.000983836 -0.001597769 + 12 1 0.003641581 0.008450776 0.000607810 + 13 1 -0.000806121 0.002032610 -0.002709620 + 14 1 -0.000743615 -0.000231699 -0.000106395 + 15 53 -0.000281665 0.000189307 -0.000160410 + 16 35 0.000751963 0.000584516 -0.000498826 + 17 28 -0.001362734 -0.001059461 0.000549739 + 18 7 0.000454928 0.000413764 -0.001131077 + 19 6 -0.000313270 -0.000965059 0.000777875 + 20 6 -0.000408307 -0.000368661 0.000583390 + 21 6 0.001028612 0.000773878 -0.001901077 + 22 6 -0.005720327 -0.001189608 0.003744014 + 23 6 -0.000616098 0.000342589 -0.000176635 + 24 6 0.000344208 0.000192072 -0.000444958 + 25 6 -0.000101894 -0.000091253 -0.000018525 + 26 6 -0.000028603 0.000053686 0.000013359 + 27 6 -0.000490094 0.000155431 0.000023414 + 28 6 -0.000011882 0.000075660 -0.000182582 + 29 7 0.000180095 0.000215242 -0.000097919 + 30 6 0.001071685 -0.002760347 0.000817451 + 31 1 -0.000167983 -0.000107556 0.000154146 + 32 1 -0.000024229 -0.000560502 0.001047117 + 33 1 0.005413474 0.001041856 -0.002398557 + 34 1 0.000041349 -0.000033156 0.000045528 + 35 1 -0.000058270 -0.000049538 -0.000035134 + 36 1 -0.000044130 -0.000076568 -0.000085200 + 37 6 0.002286586 0.003722591 0.005311609 + 38 1 -0.000046261 -0.000025612 -0.000078710 + 39 1 0.001030476 0.002083797 0.000237172 + 40 1 -0.001358169 0.001196402 -0.001208767 + 41 1 -0.002952935 -0.002153663 -0.002118369 + 42 1 0.002002140 -0.001900075 -0.002905600 + 43 1 -0.000589500 0.000422746 -0.000003335 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008450776 RMS 0.001818696 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 45 Step number 1 out of a maximum of 40 + Point Number: 45 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26201 + NET REACTION COORDINATE UP TO THIS POINT = 12.40886 + # OF POINTS ALONG THE PATH = 45 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.008549 -1.501756 -1.700351 + 2 6 0 -0.079951 -0.750427 -2.423848 + 3 6 0 1.277901 -0.912840 -2.172675 + 4 6 0 1.737927 -1.823782 -1.209400 + 5 6 0 0.783964 -2.547523 -0.486077 + 6 6 0 -0.582993 -2.390616 -0.711970 + 7 1 0 -0.419792 -0.048113 -3.185564 + 8 1 0 2.002370 -0.324317 -2.746922 + 9 6 0 3.208219 -2.034267 -0.996458 + 10 1 0 3.403398 -2.695058 -0.144722 + 11 1 0 3.671733 -2.496337 -1.891789 + 12 1 0 3.729538 -1.056710 -0.830742 + 13 1 0 1.117379 -3.258116 0.267007 + 14 1 0 -1.316002 -2.956002 -0.128664 + 15 53 0 -3.039290 -1.322502 -2.132557 + 16 35 0 -3.289433 -1.606145 2.303933 + 17 28 0 -1.783247 -0.081317 1.499547 + 18 7 0 -1.655009 1.452241 0.256366 + 19 6 0 -2.701221 2.063241 -0.324429 + 20 6 0 -2.494875 2.976218 -1.360154 + 21 6 0 -1.197834 3.262633 -1.783334 + 22 6 0 -0.129562 2.652115 -1.136123 + 23 6 0 -0.395589 1.748031 -0.112919 + 24 6 0 0.651081 1.042183 0.652353 + 25 6 0 2.014604 1.310260 0.530955 + 26 6 0 2.905617 0.598464 1.323755 + 27 6 0 2.414550 -0.368749 2.194855 + 28 6 0 1.038370 -0.593522 2.272613 + 29 7 0 0.187067 0.120623 1.516185 + 30 6 0 -4.061223 1.725117 0.185783 + 31 1 0 -3.353796 3.450820 -1.837251 + 32 1 0 -1.021636 3.963332 -2.604498 + 33 1 0 0.897081 2.865059 -1.435696 + 34 1 0 2.373301 2.071313 -0.161264 + 35 1 0 3.978421 0.793695 1.261395 + 36 1 0 3.089798 -0.952593 2.822934 + 37 6 0 0.451798 -1.616867 3.184946 + 38 1 0 -4.131626 1.975189 1.260567 + 39 1 0 -4.240920 0.636294 0.106497 + 40 1 0 -4.845734 2.267906 -0.365764 + 41 1 0 -0.196822 -2.308686 2.616609 + 42 1 0 -0.212451 -1.146885 3.912504 + 43 1 0 1.223438 -2.181609 3.714368 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396510 0.000000 + 3 C 2.407855 1.390405 0.000000 + 4 C 2.808535 2.435499 1.403331 0.000000 + 5 C 2.404411 2.780442 2.400162 1.398944 0.000000 + 6 C 1.395732 2.423592 2.789338 2.440370 1.394352 + 7 H 2.159993 1.090389 2.157744 3.422569 3.870828 + 8 H 3.398133 2.149885 1.095890 2.163862 3.396849 + 9 C 4.308152 3.807591 2.523334 1.500469 2.530007 + 10 H 4.827964 4.594532 3.436078 2.160198 2.645700 + 11 H 4.788620 4.172100 2.883885 2.158144 3.212142 + 12 H 4.837743 4.140531 2.798573 2.167555 3.319296 + 13 H 3.387458 3.868178 3.387939 2.149923 1.087770 + 14 H 2.163229 3.414712 3.883404 3.431675 2.168976 + 15 I 2.083949 3.028170 4.336770 4.891350 4.339222 + 16 Br 4.609514 5.777971 6.432825 6.137201 5.026222 + 17 Ni 3.585687 4.329198 4.852553 4.772132 4.076205 + 18 N 3.601770 3.810001 4.482835 4.938909 4.743198 + 19 C 4.179414 4.381250 5.301555 5.966419 5.782023 + 20 C 4.730449 4.566310 5.478942 6.401511 6.482786 + 21 C 4.768870 4.214804 4.869849 5.900824 6.274418 + 22 C 4.283179 3.638405 3.970428 4.850417 5.319147 + 23 C 3.668348 3.417940 3.758111 4.302559 4.470165 + 24 C 3.842033 3.634676 3.492249 3.586240 3.768245 + 25 C 4.693146 4.167068 3.576944 3.595499 4.175084 + 26 C 5.373718 4.977716 4.142286 3.694273 4.204063 + 27 C 5.307914 5.263139 4.545694 3.763496 3.820114 + 28 C 4.560616 4.830322 4.463175 3.758636 3.390165 + 29 N 3.795750 4.043995 3.983172 3.689810 3.388856 + 30 C 4.825871 5.365541 6.405263 6.940560 6.494820 + 31 H 5.481509 5.358418 6.372336 7.358076 7.411265 + 32 H 5.539390 4.810295 5.408456 6.561416 7.080900 + 33 H 4.771849 3.873342 3.867905 4.769011 5.496419 + 34 H 5.154854 4.370349 3.761761 4.083388 4.895421 + 35 H 6.237861 5.695236 4.690193 4.239792 4.941858 + 36 H 6.128470 6.133262 5.314195 4.341226 4.337076 + 37 C 5.100196 5.700180 5.466462 4.583364 3.801693 + 38 H 5.532612 6.117187 7.027863 7.415159 6.904254 + 39 H 4.276000 5.063527 6.168616 6.597740 5.978067 + 40 H 5.542153 6.004893 7.133090 7.797322 7.409206 + 41 H 4.466115 5.277124 5.201965 4.314711 3.262766 + 42 H 5.680128 6.350126 6.269397 5.522325 4.722515 + 43 H 5.896029 6.436211 6.022460 4.963490 4.239195 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.410664 0.000000 + 8 H 3.885193 2.477007 0.000000 + 9 C 3.818535 4.679686 2.728026 0.000000 + 10 H 4.038040 5.556062 3.788765 1.095534 0.000000 + 11 H 4.416541 4.940469 2.869791 1.109040 1.778689 + 12 H 4.515676 4.876412 2.681652 1.120202 1.805873 + 13 H 2.145278 4.958554 4.298157 2.732355 2.390070 + 14 H 1.094171 4.313195 4.979220 4.698004 4.726636 + 15 I 3.031886 3.097525 5.176114 6.389735 6.880671 + 16 Br 4.127455 6.387244 7.426803 7.300367 7.209413 + 17 Ni 3.415301 4.879588 5.694071 5.912596 6.036270 + 18 N 4.105417 3.952683 5.054930 6.113616 6.553507 + 19 C 4.947113 4.224787 5.804539 7.222374 7.742098 + 20 C 5.733964 4.096910 5.748206 7.600166 8.272259 + 21 C 5.786630 3.678673 4.902654 6.934669 7.703926 + 22 C 5.080812 3.402305 3.999870 5.755213 6.485133 + 23 C 4.185975 3.559194 4.121020 5.298477 5.845884 + 24 C 3.894666 4.130995 3.904917 4.326902 4.709305 + 25 C 4.689228 4.645856 3.662851 3.865692 4.292769 + 26 C 5.024856 5.640068 4.270574 3.522248 3.640261 + 27 C 4.639272 6.089763 4.959136 3.686237 3.444294 + 28 C 3.842669 5.675862 5.118350 4.179812 3.981624 + 29 N 3.444414 4.743753 4.654823 4.481550 4.586007 + 30 C 5.462903 5.269758 7.040462 8.268946 8.681461 + 31 H 6.562468 4.761183 6.615714 8.593787 9.289572 + 32 H 6.644301 4.097749 5.248698 7.513233 8.364544 + 33 H 5.507860 3.644553 3.621201 5.434859 6.234031 + 34 H 5.380684 4.630305 3.544328 4.272052 4.876440 + 35 H 5.902585 6.310972 4.606662 3.699795 3.805157 + 36 H 5.296494 7.016933 5.709687 3.971373 3.455649 + 37 C 4.105537 6.618464 6.265941 5.025557 4.578333 + 38 H 5.961876 6.135108 7.679428 8.662750 8.975670 + 39 H 4.817936 5.089902 6.931337 7.989874 8.342459 + 40 H 6.323974 5.736216 7.699744 9.152739 9.629541 + 41 H 3.351906 6.230981 6.127123 4.972310 4.553660 + 42 H 4.803117 7.185601 7.066117 6.048665 5.650867 + 43 H 4.785326 7.406826 6.767905 5.113996 4.461887 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.789326 0.000000 + 13 H 3.430077 3.588121 0.000000 + 14 H 5.310122 5.436699 2.483782 0.000000 + 15 I 6.817161 6.898000 5.175173 3.107030 0.000000 + 16 Br 8.176451 7.706752 5.128165 3.410876 4.452580 + 17 Ni 6.862236 6.064028 4.474912 3.336645 4.038609 + 18 N 6.969937 6.039039 5.465685 4.437993 3.914382 + 19 C 7.991302 7.165550 6.576347 5.210562 3.853164 + 20 C 8.261873 7.435597 7.386674 6.172321 4.401362 + 21 C 7.542558 6.621416 7.216944 6.436095 4.953421 + 22 C 6.444178 5.361091 6.201166 5.820103 5.025633 + 23 C 6.141835 5.039694 5.243560 4.793259 4.527280 + 24 C 5.302652 4.010214 4.342637 4.523813 5.192908 + 25 C 4.806865 3.224557 4.663126 5.452433 6.290277 + 26 C 4.528184 2.839068 4.380379 5.706647 7.139897 + 27 C 4.775751 3.369974 3.707788 5.099965 7.027127 + 28 C 5.281814 4.133733 3.335980 4.109807 6.046838 + 29 N 5.532238 4.409454 3.720457 3.798733 5.079893 + 30 C 9.051828 8.334737 7.187290 5.435807 3.963209 + 31 H 9.204874 8.456034 8.332415 6.936804 4.792778 + 32 H 8.016420 7.135873 8.060412 7.354835 5.677473 + 33 H 6.054030 4.875352 6.359324 6.363240 5.789327 + 34 H 5.054114 3.474494 5.492136 6.235857 6.685815 + 35 H 4.567378 2.804101 5.058808 6.635014 8.077467 + 36 H 4.995038 3.710722 3.967195 5.668920 7.890466 + 37 C 6.075745 5.213742 3.413366 3.987282 6.367903 + 38 H 9.530179 8.681238 7.478416 5.845883 4.856054 + 39 H 8.741658 8.202005 6.625976 4.638430 3.208451 + 40 H 9.877955 9.208939 8.154510 6.309076 4.390424 + 41 H 5.943616 5.372893 2.854675 3.034486 5.621989 + 42 H 7.113208 6.168128 4.417624 4.563088 6.675674 + 43 H 6.125536 5.310740 3.613089 4.670904 7.286663 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.289265 0.000000 + 18 N 4.027108 1.978318 0.000000 + 19 C 4.551777 2.961198 1.343578 0.000000 + 20 C 5.920719 4.246507 2.375083 1.396006 0.000000 + 21 C 6.692200 4.722501 2.765304 2.413943 1.394069 + 22 C 6.320724 4.141628 2.388664 2.760263 2.397903 + 23 C 5.046386 2.805736 1.345364 2.336671 2.733320 + 24 C 5.026829 2.811751 2.375501 3.637938 4.205677 + 25 C 6.307272 4.159126 3.682610 4.851563 5.165956 + 26 C 6.648286 4.741145 4.761047 6.024842 6.482469 + 27 C 5.837677 4.264689 4.861590 6.199393 6.923102 + 28 C 4.444802 2.970102 3.937599 5.271390 6.198698 + 29 N 3.960850 1.980706 2.598768 3.937491 4.860099 + 30 C 4.022379 3.190353 2.422666 1.491392 2.531526 + 31 H 6.536548 5.106549 3.356103 2.154034 1.091153 + 32 H 7.762389 5.812265 3.858923 3.410289 2.166384 + 33 H 7.176587 4.947822 3.372283 3.850403 3.394618 + 34 H 7.188008 4.966790 4.096944 5.077151 5.094637 + 35 H 7.724495 5.832597 5.760148 6.981705 7.317068 + 36 H 6.433590 5.124163 5.906242 7.248244 8.007643 + 37 C 3.843581 3.192791 4.736522 5.983347 7.101919 + 38 H 3.824116 3.130689 2.723147 2.136826 3.247952 + 39 H 3.280638 2.914740 2.715725 2.143023 3.267259 + 40 H 4.955566 4.286847 3.351579 2.154654 2.648972 + 41 H 3.186781 2.953937 4.673503 5.833992 7.001850 + 42 H 3.502319 3.070049 4.712088 5.869453 7.071800 + 43 H 4.763034 4.284486 5.783434 7.052204 8.135097 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390259 0.000000 + 23 C 2.393304 1.391073 0.000000 + 24 C 3.779082 2.529808 1.476272 0.000000 + 25 C 4.414460 3.029384 2.532833 1.394918 0.000000 + 26 C 5.795698 4.413705 3.779352 2.393867 1.388917 + 27 C 6.485541 5.166579 4.207548 2.734934 2.397413 + 28 C 6.026711 4.849506 3.637289 2.334688 2.758766 + 29 N 4.762038 3.680142 2.375274 1.345656 2.392865 + 30 C 3.800049 4.250261 3.677856 4.784339 6.099748 + 31 H 2.164831 3.394879 3.824108 5.295159 6.245808 + 32 H 1.093771 2.161299 3.392265 4.683821 5.107701 + 33 H 2.160460 1.090452 2.160668 2.782686 2.744808 + 34 H 4.099190 2.748091 2.788117 2.164976 1.089510 + 35 H 6.493046 5.106597 4.683104 3.391735 2.157999 + 36 H 7.574274 6.247586 5.297218 3.825950 3.395543 + 37 C 7.156439 6.101953 4.787120 3.677539 4.249012 + 38 H 4.419274 4.713690 3.986984 4.910674 6.224998 + 39 H 4.441789 4.744566 4.008824 4.939066 6.306026 + 40 H 4.038089 4.794095 4.487537 5.723105 6.984656 + 41 H 7.169458 6.220697 4.893545 3.975621 4.726217 + 42 H 7.270310 6.318853 4.961664 4.020733 4.736265 + 43 H 8.107223 6.980169 5.719392 4.482897 4.790951 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391209 0.000000 + 28 C 2.409933 1.396582 0.000000 + 29 N 2.766925 2.379445 1.344210 0.000000 + 30 C 7.148510 7.096216 5.978026 4.732055 0.000000 + 31 H 7.570215 8.007547 7.248366 5.905376 2.751576 + 32 H 6.494370 7.321755 6.985325 5.762587 4.694078 + 33 H 4.097102 5.093243 5.072800 4.092634 5.339798 + 34 H 2.158223 3.392182 3.848005 3.376188 6.453169 + 35 H 1.092205 2.160629 3.404532 3.859055 8.164580 + 36 H 2.165002 1.091475 2.154099 3.359350 8.078478 + 37 C 3.793804 2.527939 1.491192 2.423575 6.366412 + 38 H 7.170925 7.015651 5.861004 4.707002 1.105737 + 39 H 7.249561 7.047455 5.837414 4.675490 1.106396 + 40 H 8.107093 8.137594 7.054890 5.786333 1.101944 + 41 H 4.443886 3.280319 2.141453 2.694410 6.092133 + 42 H 4.412507 3.233721 2.135417 2.740171 6.078642 + 43 H 4.034050 2.648420 2.152888 3.347588 7.459294 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.508049 0.000000 + 33 H 4.309794 2.500756 0.000000 + 34 H 6.124673 4.590722 2.105572 0.000000 + 35 H 8.391861 7.070523 4.589063 2.496533 0.000000 + 36 H 9.089955 8.398049 6.125226 4.308458 2.505509 + 37 C 8.086190 8.174797 6.452617 5.337787 4.684861 + 38 H 3.518378 5.344482 5.774911 6.659199 8.195657 + 39 H 3.533653 5.364930 5.809028 6.773396 8.301574 + 40 H 2.406333 4.744484 5.872075 7.224606 9.093220 + 41 H 7.935696 8.202347 6.662239 5.788480 5.375316 + 42 H 8.004163 8.321083 6.777167 5.799871 5.325189 + 43 H 9.137604 9.095534 7.217931 5.867713 4.739139 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.744332 0.000000 + 38 H 7.947444 6.133016 0.000000 + 39 H 7.977657 6.047742 1.771006 0.000000 + 40 H 9.138494 7.467453 1.800163 1.803050 0.000000 + 41 H 3.561380 1.105590 5.972698 5.597169 7.173014 + 42 H 3.482781 1.091536 5.669219 5.821853 7.171589 + 43 H 2.405916 1.093000 7.209496 7.128571 8.560404 + 41 42 43 + 41 H 0.000000 + 42 H 1.740509 0.000000 + 43 H 1.799545 1.780924 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1720380 0.1414721 0.1237393 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.8636952305 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3606.7919117147 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24487 LenP2D= 63645. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.25D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.003125 0.003498 -0.005900 + Rot= 0.999995 -0.002887 0.001042 -0.000366 Ang= -0.35 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7823 S= 0.5160 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 2 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25668789 A.U. after 22 cycles + NFock= 22 Conv=0.83D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7817 S= 0.5157 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7817, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.98982462D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24487 LenP2D= 63645. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000136003 -0.000172409 0.000739557 + 2 6 -0.000964473 -0.000670122 0.000208619 + 3 6 0.002158901 -0.000329454 0.001420522 + 4 6 -0.001191668 -0.000027571 -0.001173172 + 5 6 0.000163007 0.002377967 -0.002755484 + 6 6 -0.002160840 0.000161238 -0.001001376 + 7 1 0.000011989 0.000475165 -0.000556140 + 8 1 -0.000913037 -0.000708375 0.000517414 + 9 6 0.005302701 0.009908112 -0.005455617 + 10 1 0.000841348 0.000218770 0.002405203 + 11 1 -0.001715227 0.001694192 0.003447207 + 12 1 -0.004734188 -0.011359073 -0.000492527 + 13 1 0.000792259 -0.002415639 0.003199799 + 14 1 0.001518157 0.000831413 -0.000628282 + 15 53 0.000774017 0.000032579 -0.000001249 + 16 35 0.000590902 0.000479591 -0.000270665 + 17 28 -0.000143299 -0.000526341 -0.000340105 + 18 7 -0.000981532 -0.001475848 0.002297932 + 19 6 0.000470753 -0.000098960 -0.000781060 + 20 6 0.001632595 0.001292938 -0.002595922 + 21 6 -0.001668206 -0.000056747 0.001532377 + 22 6 0.001488757 0.001858504 -0.002985858 + 23 6 -0.000092167 -0.000873195 0.001634179 + 24 6 -0.000395218 -0.000296555 0.000632676 + 25 6 0.000064256 -0.000012060 -0.000024602 + 26 6 0.000089059 -0.000006768 -0.000063001 + 27 6 0.000148098 -0.000036250 -0.000020054 + 28 6 0.000377580 -0.000020094 -0.000005963 + 29 7 0.000101065 0.000087797 -0.000023627 + 30 6 -0.002015937 -0.000930679 0.001334578 + 31 1 -0.000147574 -0.000040526 0.000213847 + 32 1 -0.000327417 -0.000651986 0.001041754 + 33 1 -0.000458538 -0.000126454 -0.000127836 + 34 1 -0.000010986 0.000039128 -0.000146082 + 35 1 -0.000012171 0.000022444 -0.000047713 + 36 1 -0.000120755 0.000147507 -0.000067501 + 37 6 -0.001746405 -0.002789882 -0.007000393 + 38 1 -0.000354519 -0.000904044 -0.003026964 + 39 1 0.000485466 0.003257163 0.000583890 + 40 1 0.002072711 -0.001535496 0.001606627 + 41 1 0.002277056 0.001385043 0.001219066 + 42 1 -0.003441252 0.003152913 0.004491687 + 43 1 0.002370735 -0.001357937 0.001064258 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011359073 RMS 0.002136811 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 46 Step number 1 out of a maximum of 40 + Point Number: 46 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26668 + NET REACTION COORDINATE UP TO THIS POINT = 12.67554 + # OF POINTS ALONG THE PATH = 46 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.005407 -1.483976 -1.717346 + 2 6 0 -0.068084 -0.746295 -2.442493 + 3 6 0 1.287685 -0.918134 -2.183349 + 4 6 0 1.736349 -1.825812 -1.215846 + 5 6 0 0.774822 -2.535959 -0.490554 + 6 6 0 -0.590752 -2.369339 -0.723655 + 7 1 0 -0.395829 -0.043775 -3.209446 + 8 1 0 2.017199 -0.341010 -2.759528 + 9 6 0 3.205405 -2.039299 -0.996120 + 10 1 0 3.391474 -2.688515 -0.115255 + 11 1 0 3.669105 -2.507828 -1.875041 + 12 1 0 3.724380 -1.096899 -0.814246 + 13 1 0 1.095115 -3.245612 0.279115 + 14 1 0 -1.325443 -2.924435 -0.137581 + 15 53 0 -3.030553 -1.291211 -2.165672 + 16 35 0 -3.274481 -1.626010 2.280447 + 17 28 0 -1.780957 -0.097785 1.493989 + 18 7 0 -1.657229 1.447083 0.268071 + 19 6 0 -2.702316 2.054834 -0.319892 + 20 6 0 -2.500641 2.969239 -1.355654 + 21 6 0 -1.207576 3.260787 -1.772411 + 22 6 0 -0.133720 2.647770 -1.139953 + 23 6 0 -0.398432 1.745328 -0.107581 + 24 6 0 0.650037 1.041547 0.654782 + 25 6 0 2.013455 1.308156 0.526513 + 26 6 0 2.906613 0.598170 1.318117 + 27 6 0 2.416945 -0.365114 2.194889 + 28 6 0 1.041100 -0.589917 2.276220 + 29 7 0 0.188504 0.121464 1.519916 + 30 6 0 -4.062361 1.718228 0.192254 + 31 1 0 -3.364744 3.442587 -1.823161 + 32 1 0 -1.034489 3.966789 -2.579981 + 33 1 0 0.895211 2.855080 -1.459361 + 34 1 0 2.369834 2.066041 -0.170734 + 35 1 0 3.979506 0.791946 1.250583 + 36 1 0 3.093504 -0.946603 2.823243 + 37 6 0 0.452405 -1.610531 3.190628 + 38 1 0 -4.141490 1.968689 1.256467 + 39 1 0 -4.236639 0.638233 0.115853 + 40 1 0 -4.840548 2.256125 -0.355477 + 41 1 0 -0.194258 -2.298762 2.631590 + 42 1 0 -0.200131 -1.123902 3.946510 + 43 1 0 1.237431 -2.181371 3.711149 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395918 0.000000 + 3 C 2.407407 1.390969 0.000000 + 4 C 2.808128 2.434338 1.400444 0.000000 + 5 C 2.404351 2.779110 2.397069 1.398174 0.000000 + 6 C 1.393998 2.421127 2.786616 2.439892 1.395310 + 7 H 2.161510 1.090489 2.156756 3.419982 3.869596 + 8 H 3.395388 2.147829 1.094187 2.160201 3.392572 + 9 C 4.308073 3.805205 2.518765 1.500660 2.531798 + 10 H 4.832202 4.599652 3.440522 2.166794 2.647827 + 11 H 4.787923 4.170322 2.879817 2.152959 3.208500 + 12 H 4.830767 4.142089 2.800694 2.155195 3.297812 + 13 H 3.391373 3.873857 3.393813 2.159148 1.094799 + 14 H 2.161713 3.411432 3.877996 3.426981 2.164860 + 15 I 2.083115 3.024861 4.334360 4.889921 4.340081 + 16 Br 4.599045 5.775902 6.421832 6.113297 4.990322 + 17 Ni 3.582691 4.341704 4.859254 4.764527 4.051556 + 18 N 3.599702 3.831898 4.502913 4.942693 4.728108 + 19 C 4.166000 4.392145 5.313297 5.963547 5.761510 + 20 C 4.711440 4.572062 5.490734 6.400324 6.464075 + 21 C 4.749388 4.219498 4.884525 5.903385 6.259020 + 22 C 4.261988 3.636014 3.978032 4.849315 5.302661 + 23 C 3.658984 3.430617 3.774365 4.305645 4.455627 + 24 C 3.840019 3.647628 3.507411 3.591806 3.758446 + 25 C 4.684489 4.167562 3.581405 3.596437 4.164836 + 26 C 5.371524 4.979819 4.144921 3.696779 4.199832 + 27 C 5.316948 5.275034 4.555220 3.772262 3.823708 + 28 C 4.575599 4.849845 4.478425 3.768996 3.393085 + 29 N 3.805618 4.064423 4.000393 3.697581 3.383439 + 30 C 4.821374 5.382380 6.420038 6.940317 6.477860 + 31 H 5.463395 5.366402 6.386761 7.358397 7.392893 + 32 H 5.518679 4.813108 5.423309 6.564498 7.065766 + 33 H 4.744082 3.855437 3.862038 4.762097 5.478721 + 34 H 5.136816 4.360455 3.758586 4.079226 4.881061 + 35 H 6.231997 5.691044 4.686381 4.238830 4.937257 + 36 H 6.140586 6.145221 5.322383 4.350760 4.345525 + 37 C 5.121468 5.722749 5.482402 4.594765 3.809392 + 38 H 5.531679 6.135641 7.045710 7.420214 6.893045 + 39 H 4.278463 5.083198 6.182780 6.597085 5.963050 + 40 H 5.527327 6.012202 7.139487 7.788326 7.383407 + 41 H 4.498342 5.307767 5.223593 4.330552 3.277676 + 42 H 5.732136 6.401514 6.311189 5.558106 4.757307 + 43 H 5.914833 6.452219 6.028549 4.964939 4.241940 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.409604 0.000000 + 8 H 3.880760 2.472544 0.000000 + 9 C 3.820205 4.674378 2.721328 0.000000 + 10 H 4.041058 5.559886 3.793625 1.109967 0.000000 + 11 H 4.414890 4.937193 2.864648 1.098654 1.790692 + 12 H 4.499742 4.880796 2.696286 1.091115 1.769932 + 13 H 2.148382 4.964345 4.303522 2.744948 2.395652 + 14 H 1.091506 4.312625 4.972117 4.695652 4.722866 + 15 I 3.032228 3.096342 5.170623 6.388635 6.884701 + 16 Br 4.096287 6.397580 7.419868 7.272938 7.162630 + 17 Ni 3.390352 4.903447 5.707674 5.902027 6.004631 + 18 N 4.084846 3.988346 5.085769 6.115410 6.537546 + 19 C 4.918845 4.251302 5.828011 7.219445 7.724993 + 20 C 5.705043 4.116435 5.774036 7.600900 8.262312 + 21 C 5.760094 3.693797 4.934219 6.940313 7.700106 + 22 C 5.055053 3.405278 4.022720 5.756653 6.477109 + 23 C 4.164975 3.580847 4.149807 5.300995 5.832873 + 24 C 3.882497 4.147772 3.929135 4.329780 4.692739 + 25 C 4.676407 4.646478 3.676660 3.865827 4.276001 + 26 C 5.020608 5.640660 4.277885 3.521536 3.618279 + 27 C 4.645541 6.100966 4.970576 3.688781 3.418284 + 28 C 3.850783 5.696979 5.135512 4.182480 3.955695 + 29 N 3.441649 4.768188 4.676713 4.483418 4.563857 + 30 C 5.440511 5.302799 7.065021 8.267507 8.664502 + 31 H 6.533179 4.784450 6.645126 8.596623 9.281909 + 32 H 6.617353 4.109591 5.282250 7.520533 8.364036 + 33 H 5.481232 3.623940 3.628262 5.431992 6.226508 + 34 H 5.361285 4.618872 3.552478 4.270042 4.863397 + 35 H 5.897338 6.303478 4.605999 3.696330 3.784825 + 36 H 5.308333 7.027366 5.717736 3.974172 3.428967 + 37 C 4.121355 6.643430 6.282086 5.029086 4.552915 + 38 H 5.945344 6.166390 7.706645 8.666891 8.961960 + 39 H 4.800287 5.125873 6.952497 7.986845 8.325189 + 40 H 6.292157 5.761095 7.717076 9.143219 9.605902 + 41 H 3.379327 6.264447 6.147152 4.978485 4.533711 + 42 H 4.849137 7.239659 7.106364 6.071673 5.643188 + 43 H 4.800528 7.425058 6.772343 5.104066 4.420234 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.766088 0.000000 + 13 H 3.436588 3.567274 0.000000 + 14 H 5.304512 5.412807 2.477073 0.000000 + 15 I 6.815427 6.891534 5.178590 3.112551 0.000000 + 16 Br 8.139968 7.670798 5.071667 3.366232 4.465374 + 17 Ni 6.845571 6.052678 4.433568 3.295370 4.047082 + 18 N 6.971663 6.050204 5.440303 4.402817 3.912464 + 19 C 7.989455 7.174973 6.547826 5.169346 3.835447 + 20 C 8.266426 7.455031 7.363851 6.131899 4.369023 + 21 C 7.554435 6.650692 7.200304 6.398714 4.919206 + 22 C 6.448412 5.386424 6.185122 5.785709 4.995929 + 23 C 6.144763 5.057194 5.223954 4.760981 4.514905 + 24 C 5.302155 4.022758 4.326540 4.501041 5.190709 + 25 C 4.803163 3.241788 4.652028 5.431767 6.280652 + 26 C 4.519389 2.844112 4.374438 5.695446 7.138381 + 27 C 4.766914 3.361516 3.703336 5.098629 7.038990 + 28 C 5.274255 4.124076 3.323261 4.108155 6.066348 + 29 N 5.527522 4.408531 3.701180 3.783760 5.093284 + 30 C 9.050350 8.340942 7.158687 5.399429 3.959945 + 31 H 9.213315 8.478238 8.309146 6.894846 4.757924 + 32 H 8.033767 7.169769 8.045394 7.317031 5.639369 + 33 H 6.052112 4.902908 6.346708 6.330972 5.753454 + 34 H 5.051044 3.500442 5.480961 6.209752 6.664465 + 35 H 4.555698 2.810043 5.056218 6.624272 8.071634 + 36 H 4.984237 3.694850 3.968827 5.674980 7.906459 + 37 C 6.067397 5.196985 3.400510 3.995505 6.397101 + 38 H 9.531577 8.692388 7.454273 5.815166 4.855117 + 39 H 8.738544 8.200829 6.598371 4.607808 3.222227 + 40 H 9.870082 9.209302 8.118122 6.264315 4.374526 + 41 H 5.939613 5.354810 2.844846 3.056036 5.663342 + 42 H 7.125777 6.169871 4.430474 4.603047 6.737807 + 43 H 6.101241 5.276381 3.596071 4.683289 7.317452 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.276972 0.000000 + 18 N 4.013610 1.976057 0.000000 + 19 C 4.542879 2.961898 1.344348 0.000000 + 20 C 5.910700 4.247946 2.380081 1.396285 0.000000 + 21 C 6.676716 4.719973 2.766817 2.407983 1.389498 + 22 C 6.311000 4.145976 2.396927 2.760754 2.398372 + 23 C 5.033911 2.805970 1.347083 2.334256 2.734031 + 24 C 5.016023 2.812841 2.374337 3.635246 4.205308 + 25 C 6.296657 4.160558 3.682392 4.848962 5.165154 + 26 C 6.639201 4.742214 4.759402 6.022046 6.481468 + 27 C 5.830053 4.264400 4.857528 6.195733 6.921482 + 28 C 4.438214 2.969526 3.932303 5.267606 6.196937 + 29 N 3.952763 1.981796 2.594438 3.934419 4.859035 + 30 C 4.020601 3.193309 2.421555 1.491750 2.529825 + 31 H 6.522148 5.103538 3.357215 2.150462 1.090548 + 32 H 7.740848 5.803034 3.853326 3.397826 2.154921 + 33 H 7.173052 4.960198 3.388426 3.857589 3.399353 + 34 H 7.176198 4.968149 4.097913 5.074355 5.093263 + 35 H 7.715405 5.833850 5.759107 6.979114 7.316105 + 36 H 6.427088 5.123259 5.901534 7.244271 8.005714 + 37 C 3.836450 3.186674 4.726616 5.975861 7.096721 + 38 H 3.836939 3.146244 2.724070 2.136247 3.242940 + 39 H 3.276891 2.910560 2.707539 2.133256 3.257700 + 40 H 4.946881 4.280481 3.343184 2.147980 2.642735 + 41 H 3.172329 2.942116 4.664532 5.827126 6.997810 + 42 H 3.532634 3.093022 4.718475 5.879411 7.082308 + 43 H 4.765783 4.285767 5.779232 7.050981 8.134769 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.388870 0.000000 + 23 C 2.392277 1.396520 0.000000 + 24 C 3.777170 2.532844 1.475056 0.000000 + 25 C 4.412806 3.030187 2.531876 1.395150 0.000000 + 26 C 5.793742 4.414362 3.777819 2.393478 1.388687 + 27 C 6.482575 5.167643 4.204959 2.733604 2.397106 + 28 C 6.022946 4.851089 3.634299 2.333167 2.758557 + 29 N 4.758551 3.682520 2.372799 1.344627 2.392809 + 30 C 3.793309 4.251241 3.676277 4.783150 6.098806 + 31 H 2.165410 3.396767 3.823991 5.293738 6.245141 + 32 H 1.086539 2.150553 3.384113 4.675292 5.099862 + 33 H 2.164327 1.097132 2.175402 2.796179 2.754476 + 34 H 4.097639 2.746921 2.787497 2.165356 1.089747 + 35 H 6.491494 5.106601 4.681869 3.391556 2.157802 + 36 H 7.571094 6.248313 5.294322 3.824330 3.394910 + 37 C 7.149618 6.101688 4.781620 3.674655 4.248897 + 38 H 4.410382 4.718708 3.990113 4.917352 6.233177 + 39 H 4.429284 4.738063 4.000927 4.932820 6.299295 + 40 H 4.026851 4.787799 4.478254 5.713348 6.975235 + 41 H 7.164539 6.220641 4.888702 3.972187 4.723897 + 42 H 7.276434 6.332616 4.970659 4.030810 4.744602 + 43 H 8.103368 6.980963 5.716442 4.480359 4.787580 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391553 0.000000 + 28 C 2.410322 1.396460 0.000000 + 29 N 2.766964 2.378717 1.343495 0.000000 + 30 C 7.147636 7.094524 5.976266 4.730982 0.000000 + 31 H 7.568901 8.004451 7.244134 5.901829 2.742623 + 32 H 6.486528 7.312808 6.975265 5.752512 4.680739 + 33 H 4.105335 5.102829 5.083686 4.104654 5.347690 + 34 H 2.158577 3.392477 3.848017 3.376074 6.451811 + 35 H 1.092341 2.161504 3.405247 3.859247 8.163926 + 36 H 2.164868 1.091188 2.153793 3.358341 8.076499 + 37 C 3.795760 2.530213 1.491427 2.420894 6.360346 + 38 H 7.180382 7.024268 5.869038 4.714923 1.096149 + 39 H 7.243832 7.042676 5.833530 4.671224 1.096631 + 40 H 8.097422 8.126897 7.044116 5.776265 1.093123 + 41 H 4.442165 3.278427 2.138351 2.690691 6.086772 + 42 H 4.418805 3.239294 2.148409 2.755055 6.090070 + 43 H 4.029717 2.643688 2.151811 3.347357 7.461722 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505525 0.000000 + 33 H 4.315638 2.493076 0.000000 + 34 H 6.124604 4.583310 2.111316 0.000000 + 35 H 8.391175 7.063498 4.594910 2.496899 0.000000 + 36 H 9.086420 8.389075 6.134003 4.308552 2.506155 + 37 C 8.077296 8.161941 6.462210 5.337834 4.687869 + 38 H 3.501402 5.325804 5.790490 6.666612 8.205812 + 39 H 3.519144 5.347950 5.807892 6.765076 8.295559 + 40 H 2.395785 4.728729 5.871647 7.215252 9.083865 + 41 H 7.928422 8.192898 6.669701 5.786112 5.374008 + 42 H 8.009787 8.319036 6.801141 5.807939 5.329903 + 43 H 9.134413 9.085142 7.226142 5.864457 4.734340 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747940 0.000000 + 38 H 7.956058 6.136422 0.000000 + 39 H 7.973247 6.041384 1.755041 0.000000 + 40 H 9.127481 7.452600 1.780355 1.790093 0.000000 + 41 H 3.560119 1.097432 5.973504 5.594258 7.159439 + 42 H 3.484422 1.110842 5.686366 5.837161 7.173921 + 43 H 2.399591 1.101393 7.223660 7.130342 8.553984 + 41 42 43 + 41 H 0.000000 + 42 H 1.763333 0.000000 + 43 H 1.796932 1.800061 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1723303 0.1418287 0.1236525 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3609.9158361115 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3609.8439955351 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24490 LenP2D= 63668. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.006320 0.005265 -0.011308 + Rot= 0.999995 -0.002966 0.000965 -0.000255 Ang= -0.36 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7817 S= 0.5157 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 4 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25690470 A.U. after 22 cycles + NFock= 22 Conv=0.61D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7817 S= 0.5157 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7817, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.98959757D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24490 LenP2D= 63668. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000424613 0.000357590 -0.000612486 + 2 6 -0.000032611 -0.000036580 0.000277816 + 3 6 0.000215499 0.000340426 -0.000249525 + 4 6 0.000345075 -0.000264663 0.000572014 + 5 6 -0.000004401 -0.000777319 0.000745804 + 6 6 0.000119428 -0.000047139 -0.000372286 + 7 1 -0.000231112 0.000254824 -0.000517023 + 8 1 -0.000100342 -0.000030401 0.000011254 + 9 6 -0.003139369 -0.008134760 0.007659745 + 10 1 -0.001173370 0.003122545 -0.006224251 + 11 1 0.001191852 -0.001400695 -0.001122110 + 12 1 0.002709603 0.005957155 0.000011054 + 13 1 -0.000044156 0.000703979 -0.000561522 + 14 1 -0.000003948 0.000010214 0.000125565 + 15 53 0.000310363 -0.000021971 0.000141279 + 16 35 -0.000886611 -0.001014802 0.000354488 + 17 28 0.001311270 0.001233556 -0.000311188 + 18 7 0.000425172 0.000666449 -0.001027867 + 19 6 -0.000772078 0.000128420 0.001204875 + 20 6 -0.000872894 -0.000315348 0.001227071 + 21 6 0.000704353 -0.001039273 0.001193585 + 22 6 0.003483859 -0.000854506 0.000493917 + 23 6 0.000827785 0.000528286 -0.001496484 + 24 6 0.000025211 0.000133125 -0.000172104 + 25 6 0.000072158 0.000086291 -0.000033732 + 26 6 0.000029856 -0.000070491 0.000034798 + 27 6 0.000255797 -0.000048997 -0.000014618 + 28 6 -0.000164303 -0.000119771 0.000029275 + 29 7 -0.000239543 -0.000263765 0.000000853 + 30 6 0.002680749 0.000592766 -0.001487833 + 31 1 0.000020389 0.000327578 -0.000441305 + 32 1 0.000378025 0.002366593 -0.003251836 + 33 1 -0.004667358 -0.000823389 0.002108261 + 34 1 -0.000096280 -0.000029732 0.000056434 + 35 1 -0.000090133 -0.000046776 0.000017148 + 36 1 0.000001532 0.000002377 0.000048410 + 37 6 0.000814665 0.002721367 0.006627158 + 38 1 0.000319459 0.000576507 0.003114116 + 39 1 -0.000926957 -0.002978486 -0.000017582 + 40 1 -0.002070490 0.001000827 -0.001858834 + 41 1 -0.001769220 -0.001003440 -0.000782998 + 42 1 0.003243537 -0.003031354 -0.004556883 + 43 1 -0.001775848 0.001242781 -0.000942453 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008134760 RMS 0.001871719 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 47 Step number 1 out of a maximum of 40 + Point Number: 47 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26142 + NET REACTION COORDINATE UP TO THIS POINT = 12.93697 + # OF POINTS ALONG THE PATH = 47 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.004047 -1.468952 -1.740942 + 2 6 0 -0.057610 -0.744114 -2.465712 + 3 6 0 1.297571 -0.924234 -2.193086 + 4 6 0 1.731436 -1.830881 -1.216177 + 5 6 0 0.761288 -2.526556 -0.490164 + 6 6 0 -0.602320 -2.350069 -0.737112 + 7 1 0 -0.372530 -0.041874 -3.240846 + 8 1 0 2.034236 -0.356659 -2.769347 + 9 6 0 3.197327 -2.053347 -0.976970 + 10 1 0 3.381060 -2.698545 -0.130061 + 11 1 0 3.672525 -2.527430 -1.848963 + 12 1 0 3.724898 -1.106535 -0.801156 + 13 1 0 1.072275 -3.227629 0.294597 + 14 1 0 -1.337926 -2.890392 -0.142542 + 15 53 0 -3.023880 -1.264294 -2.193962 + 16 35 0 -3.264604 -1.655650 2.256048 + 17 28 0 -1.773165 -0.099589 1.494299 + 18 7 0 -1.657348 1.442861 0.269274 + 19 6 0 -2.705704 2.051964 -0.309504 + 20 6 0 -2.506517 2.968823 -1.345180 + 21 6 0 -1.212970 3.261102 -1.768462 + 22 6 0 -0.138435 2.646312 -1.136499 + 23 6 0 -0.398840 1.741647 -0.108083 + 24 6 0 0.651237 1.038575 0.654045 + 25 6 0 2.014262 1.304379 0.520747 + 26 6 0 2.910017 0.596570 1.311562 + 27 6 0 2.423377 -0.362669 2.194378 + 28 6 0 1.047892 -0.586459 2.282116 + 29 7 0 0.192667 0.120811 1.524103 + 30 6 0 -4.062317 1.708917 0.202130 + 31 1 0 -3.370725 3.441426 -1.815311 + 32 1 0 -1.043661 3.965669 -2.591973 + 33 1 0 0.879236 2.864541 -1.431875 + 34 1 0 2.367539 2.059708 -0.180781 + 35 1 0 3.982634 0.788815 1.239076 + 36 1 0 3.100633 -0.941716 2.823770 + 37 6 0 0.463756 -1.599897 3.207375 + 38 1 0 -4.144971 1.981001 1.269117 + 39 1 0 -4.230997 0.622317 0.143422 + 40 1 0 -4.849897 2.232267 -0.366696 + 41 1 0 -0.197038 -2.291233 2.648277 + 42 1 0 -0.191358 -1.121594 3.936221 + 43 1 0 1.240994 -2.167390 3.730845 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395143 0.000000 + 3 C 2.408027 1.394017 0.000000 + 4 C 2.808779 2.437845 1.401642 0.000000 + 5 C 2.408190 2.783969 2.398954 1.397228 0.000000 + 6 C 1.394786 2.421540 2.786117 2.438334 1.396981 + 7 H 2.164504 1.092313 2.159999 3.424399 3.876266 + 8 H 3.394993 2.148985 1.094026 2.162720 3.394632 + 9 C 4.310072 3.811176 2.522481 1.501848 2.528872 + 10 H 4.830735 4.593421 3.427124 2.157254 2.649992 + 11 H 4.796079 4.180252 2.886012 2.157180 3.212731 + 12 H 4.835025 4.148429 2.804036 2.161205 3.300933 + 13 H 3.398159 3.881211 3.397787 2.160518 1.097300 + 14 H 2.164914 3.412160 3.875094 3.419977 2.158684 + 15 I 2.080106 3.023771 4.334810 4.887752 4.338633 + 16 Br 4.595748 5.780201 6.414296 6.086663 4.950551 + 17 Ni 3.596315 4.363510 4.868908 4.756708 4.031341 + 18 N 3.598115 3.849957 4.516404 4.940426 4.709864 + 19 C 4.164313 4.413580 5.332152 5.965464 5.745913 + 20 C 4.701903 4.586790 5.508713 6.404221 6.450487 + 21 C 4.734746 4.226437 4.898996 5.907862 6.247297 + 22 C 4.248533 3.642571 3.990900 4.852630 5.290161 + 23 C 3.652459 3.442944 3.785759 4.304522 4.439531 + 24 C 3.842346 3.662421 3.518028 3.591425 3.745862 + 25 C 4.681538 4.172280 3.584028 3.595379 4.155472 + 26 C 5.376250 4.987188 4.146732 3.697436 4.197281 + 27 C 5.334589 5.293130 4.564278 3.777077 3.827755 + 28 C 4.601548 4.877383 4.494871 3.775430 3.395829 + 29 N 3.823610 4.090153 4.016270 3.699466 3.374782 + 30 C 4.819481 5.401150 6.434201 6.936089 6.456443 + 31 H 5.451469 5.377592 6.402709 7.361266 7.378777 + 32 H 5.500993 4.813553 5.436141 6.572212 7.058641 + 33 H 4.735129 3.868965 3.887064 4.777003 5.473998 + 34 H 5.123781 4.354730 3.754745 4.075948 4.869248 + 35 H 6.232576 5.692003 4.682290 4.237802 4.935486 + 36 H 6.161410 6.163778 5.331058 4.357348 4.355044 + 37 C 5.163084 5.760912 5.506065 4.607404 3.823482 + 38 H 5.552300 6.171039 7.074497 7.432314 6.890901 + 39 H 4.282223 5.108020 6.198076 6.589180 5.936306 + 40 H 5.511636 6.019196 7.147766 7.781049 7.358466 + 41 H 4.537913 5.344708 5.247984 4.343379 3.289921 + 42 H 5.745547 6.414447 6.310647 5.545036 4.740711 + 43 H 5.955542 6.489176 6.053230 4.982649 4.263336 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.413100 0.000000 + 8 H 3.880089 2.472635 0.000000 + 9 C 3.818755 4.681350 2.728397 0.000000 + 10 H 4.044411 5.551965 3.776797 1.080414 0.000000 + 11 H 4.420630 4.947504 2.871123 1.100427 1.751815 + 12 H 4.502809 4.886154 2.700820 1.098041 1.761558 + 13 H 2.153788 4.973516 4.307621 2.740743 2.406398 + 14 H 1.089302 4.318047 4.969043 4.686730 4.722900 + 15 I 3.027421 3.101602 5.171016 6.388044 6.880409 + 16 Br 4.065585 6.417492 7.417525 7.236513 7.137646 + 17 Ni 3.378570 4.938290 5.721980 5.884737 5.996594 + 18 N 4.063523 4.021957 5.108746 6.111012 6.534238 + 19 C 4.897445 4.291926 5.858270 7.221140 7.723226 + 20 C 5.682106 4.148705 5.805645 7.608653 8.261908 + 21 C 5.737754 3.712668 4.963296 6.951298 7.701094 + 22 C 5.033738 3.421903 4.050250 5.765375 6.478213 + 23 C 4.144783 3.604975 4.171939 5.299940 5.831246 + 24 C 3.871645 4.169610 3.947021 4.324669 4.693913 + 25 C 4.667301 4.653897 3.685671 3.862269 4.279613 + 26 C 5.021579 5.648641 4.281292 3.513117 3.627388 + 27 C 4.658136 6.120593 4.978959 3.676253 3.431689 + 28 C 3.866427 5.728637 5.151987 4.170549 3.965246 + 29 N 3.442433 4.801109 4.696070 4.473289 4.566276 + 30 C 5.415637 5.341712 7.089727 8.261195 8.656785 + 31 H 6.509071 4.811934 6.674521 8.604339 9.280404 + 32 H 6.597259 4.114833 5.309183 7.538088 8.369642 + 33 H 5.465333 3.645072 3.674097 5.455832 6.237128 + 34 H 5.345624 4.613960 3.556767 4.270794 4.865261 + 35 H 5.897432 6.302951 4.601720 3.688557 3.794483 + 36 H 5.326837 7.046428 5.723850 3.961148 3.448217 + 37 C 4.154306 6.686282 6.303432 5.018642 4.566855 + 38 H 5.944199 6.217966 7.743155 8.673535 8.972011 + 39 H 4.772600 5.175151 6.978234 7.974613 8.309411 + 40 H 6.259147 5.786127 7.737348 9.137655 9.597788 + 41 H 3.410070 6.306519 6.170236 4.971994 4.548389 + 42 H 4.849545 7.260091 7.106549 6.040761 5.637693 + 43 H 4.836715 7.464968 6.794150 5.099388 4.446189 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.766234 0.000000 + 13 H 3.441864 3.568771 0.000000 + 14 H 5.305491 5.408152 2.472628 0.000000 + 15 I 6.823224 6.892808 5.179393 3.113674 0.000000 + 16 Br 8.107704 7.648605 5.012677 3.315103 4.473667 + 17 Ni 6.835741 6.042495 4.395503 3.264546 4.064984 + 18 N 6.975506 6.050935 5.409710 4.364482 3.906870 + 19 C 8.001412 7.181259 6.520136 5.130845 3.827530 + 20 C 8.285117 7.465590 7.341161 6.094452 4.348261 + 21 C 7.575067 6.662918 7.182074 6.363969 4.892817 + 22 C 6.465185 5.396448 6.165796 5.751679 4.973616 + 23 C 6.150748 5.059418 5.198080 4.726400 4.503045 + 24 C 5.301851 4.020758 4.301974 4.475277 5.188529 + 25 C 4.800846 3.238242 4.634392 5.410473 6.273006 + 26 C 4.508849 2.833404 4.363028 5.684922 7.138813 + 27 C 4.753437 3.349704 3.693595 5.098821 7.052876 + 28 C 5.265158 4.116237 3.305542 4.108430 6.088848 + 29 N 5.522696 4.403393 3.673887 3.766664 5.107710 + 30 C 9.054358 8.341107 7.123347 5.356748 3.957220 + 31 H 9.232321 8.488836 8.286632 6.857284 4.733654 + 32 H 8.059455 7.188424 8.034489 7.286417 5.606441 + 33 H 6.086853 4.925956 6.335023 6.300591 5.732571 + 34 H 5.052490 3.500340 5.464396 6.183479 6.645998 + 35 H 4.541985 2.796664 5.049164 6.614665 8.067977 + 36 H 4.967492 3.681978 3.966907 5.683058 7.924100 + 37 C 6.059956 5.191028 3.391767 4.016638 6.438221 + 38 H 9.547860 8.703663 7.436342 5.796788 4.876648 + 39 H 8.738201 8.196183 6.555122 4.559688 3.237251 + 40 H 9.873373 9.212136 8.082072 6.214967 4.347318 + 41 H 5.937548 5.355714 2.833338 3.073969 5.700257 + 42 H 7.097487 6.146546 4.392446 4.591250 6.754458 + 43 H 6.097231 5.275815 3.600051 4.709212 7.355819 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.286040 0.000000 + 18 N 4.016380 1.973132 0.000000 + 19 C 4.543217 2.958465 1.343518 0.000000 + 20 C 5.910100 4.244478 2.378258 1.397473 0.000000 + 21 C 6.676850 4.717379 2.766919 2.412225 1.392070 + 22 C 6.307866 4.139252 2.394074 2.761891 2.399036 + 23 C 5.034217 2.801168 1.347411 2.336341 2.734716 + 24 C 5.015882 2.806985 2.375092 3.636542 4.206443 + 25 C 6.295988 4.154940 3.682817 4.850390 5.166188 + 26 C 6.640067 4.738166 4.760609 6.023483 6.482646 + 27 C 5.833415 4.262661 4.859864 6.197366 6.923233 + 28 C 4.443137 2.969185 3.935479 5.269464 6.199285 + 29 N 3.955284 1.978372 2.597107 3.935990 4.861023 + 30 C 4.021845 3.190707 2.420572 1.489915 2.530226 + 31 H 6.524370 5.103381 3.357889 2.154139 1.091436 + 32 H 7.748232 5.810000 3.863664 3.410911 2.165211 + 33 H 7.155719 4.937994 3.368879 3.843410 3.388468 + 34 H 7.173775 4.961238 4.096678 5.074882 5.093009 + 35 H 7.715704 5.829547 5.760008 6.980509 7.317096 + 36 H 6.430260 5.121579 5.903392 7.245211 8.007034 + 37 C 3.848220 3.192079 4.731797 5.979131 7.100809 + 38 H 3.869665 3.163072 2.734510 2.137421 3.239579 + 39 H 3.253649 2.896024 2.704219 2.139054 3.270452 + 40 H 4.950539 4.285689 3.349625 2.152520 2.644121 + 41 H 3.157178 2.935838 4.662147 5.822820 6.996398 + 42 H 3.543027 3.083763 4.708721 5.866821 7.069984 + 43 H 4.768366 4.285218 5.780724 7.050092 8.135758 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389953 0.000000 + 23 C 2.393409 1.394227 0.000000 + 24 C 3.779342 2.532675 1.475740 0.000000 + 25 C 4.414099 3.030075 2.531737 1.395083 0.000000 + 26 C 5.795282 4.414465 3.778243 2.393696 1.388797 + 27 C 6.485277 5.168324 4.206468 2.734335 2.397386 + 28 C 6.026807 4.852330 3.636779 2.334243 2.758906 + 29 N 4.762166 3.683284 2.375083 1.345206 2.392857 + 30 C 3.796220 4.250586 3.676733 4.782382 6.098359 + 31 H 2.165784 3.397159 3.825700 5.295998 6.246777 + 32 H 1.096927 2.162994 3.395847 4.687983 5.111006 + 33 H 2.155894 1.081908 2.155643 2.781582 2.745018 + 34 H 4.096843 2.745434 2.785552 2.164564 1.089710 + 35 H 6.492440 5.106550 4.681884 3.391584 2.157843 + 36 H 7.573601 6.248939 5.295518 3.824762 3.395447 + 37 C 7.155395 6.104274 4.785630 3.676436 4.249336 + 38 H 4.411595 4.720377 3.998433 4.926469 6.241316 + 39 H 4.441506 4.741710 4.000198 4.926481 6.293715 + 40 H 4.031214 4.791858 4.485476 5.720951 6.983209 + 41 H 7.167156 6.221520 4.889004 3.972928 4.727013 + 42 H 7.266025 6.319209 4.959596 4.018579 4.734508 + 43 H 8.107579 6.983236 5.719003 4.482491 4.791227 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391517 0.000000 + 28 C 2.410196 1.396331 0.000000 + 29 N 2.766859 2.378884 1.343959 0.000000 + 30 C 7.147138 7.093993 5.975728 4.730177 0.000000 + 31 H 7.570882 8.007519 7.248237 5.905585 2.747718 + 32 H 6.497690 7.325572 6.989507 5.766586 4.691718 + 33 H 4.098074 5.094012 5.072630 4.091117 5.331452 + 34 H 2.159199 3.392993 3.848315 3.375799 6.450792 + 35 H 1.092117 2.160971 3.404706 3.858927 8.163521 + 36 H 2.165510 1.090920 2.152520 3.357732 8.075066 + 37 C 3.795098 2.529232 1.491434 2.422340 6.361217 + 38 H 7.189666 7.035062 5.880803 4.726566 1.104229 + 39 H 7.235972 7.032589 5.822527 4.661179 1.101182 + 40 H 8.106066 8.135926 7.053037 5.784532 1.103513 + 41 H 4.447471 3.285111 2.142470 2.689534 6.076612 + 42 H 4.411286 3.232155 2.134987 2.740321 6.077792 + 43 H 4.034606 2.648732 2.153009 3.347322 7.456721 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.508637 0.000000 + 33 H 4.306041 2.501169 0.000000 + 34 H 6.124419 4.591603 2.104290 0.000000 + 35 H 8.392706 7.073399 4.590609 2.497938 0.000000 + 36 H 9.089086 8.401659 6.126395 4.309675 2.506775 + 37 C 8.083660 8.178036 6.451858 5.338230 4.686432 + 38 H 3.499428 5.335263 5.772232 6.672420 8.214631 + 39 H 3.538938 5.368379 5.798587 6.761056 8.288058 + 40 H 2.397603 4.737506 5.861514 7.221892 9.092615 + 41 H 7.928385 8.205230 6.662433 5.788895 5.379795 + 42 H 8.000603 8.320095 6.771403 5.798132 5.324139 + 43 H 9.137101 9.100114 7.218371 5.868413 4.739689 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.744717 0.000000 + 38 H 7.966053 6.149801 0.000000 + 39 H 7.961360 6.030485 1.766526 0.000000 + 40 H 9.135872 7.462866 1.798871 1.798665 0.000000 + 41 H 3.567439 1.107783 5.978315 5.570987 7.155502 + 42 H 3.479526 1.090488 5.689517 5.809065 7.173944 + 43 H 2.404853 1.095522 7.230344 7.112999 8.558375 + 41 42 43 + 41 H 0.000000 + 42 H 1.739795 0.000000 + 43 H 1.804224 1.785358 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1724451 0.1418505 0.1234784 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3609.3004914142 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3609.2286584033 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24488 LenP2D= 63669. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.26D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.006002 0.003401 -0.008700 + Rot= 0.999996 -0.002695 0.000852 -0.000211 Ang= -0.32 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7817 S= 0.5157 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25685628 A.U. after 22 cycles + NFock= 22 Conv=0.44D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7816 S= 0.5157 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7816, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.99253745D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24488 LenP2D= 63669. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000057909 -0.000746460 0.000533100 + 2 6 0.002900145 0.000538451 0.000224515 + 3 6 -0.001946681 -0.000440256 -0.000494042 + 4 6 0.002018290 0.000399633 0.000771833 + 5 6 -0.001478689 -0.000973001 0.000956823 + 6 6 0.002957335 0.000452666 0.000136750 + 7 1 -0.000046666 -0.000670097 0.000402548 + 8 1 0.000145741 -0.000078634 0.000167786 + 9 6 -0.002295608 0.005747045 -0.010184147 + 10 1 0.000567394 -0.006994759 0.010957701 + 11 1 -0.000052093 -0.000069866 -0.001754517 + 12 1 0.000434467 0.001680355 0.000128245 + 13 1 -0.000829488 0.001565504 -0.002006485 + 14 1 -0.001809867 -0.000599484 0.000257009 + 15 53 -0.000716445 0.000185966 -0.000278817 + 16 35 0.000106509 -0.000004935 -0.000013914 + 17 28 -0.000227786 -0.000476980 0.000227982 + 18 7 0.000817512 -0.000081556 0.000154696 + 19 6 0.000723921 0.000453301 -0.001234550 + 20 6 0.000498917 0.000189730 -0.000267242 + 21 6 -0.000269906 0.001322169 -0.002480868 + 22 6 -0.004989926 -0.000498851 0.002723469 + 23 6 -0.000909182 0.000016564 0.000142934 + 24 6 0.000118353 -0.000061711 -0.000114126 + 25 6 -0.000022041 -0.000010390 -0.000059427 + 26 6 -0.000013916 -0.000056372 0.000051366 + 27 6 0.000016831 0.000061911 -0.000156093 + 28 6 0.000002427 0.000053565 0.000127218 + 29 7 0.000102351 0.000276217 0.000054980 + 30 6 -0.003502765 0.002273499 -0.000119024 + 31 1 0.000257546 -0.000042447 0.000141147 + 32 1 -0.000441539 -0.001803877 0.002728005 + 33 1 0.005053542 0.000886860 -0.002263492 + 34 1 0.000085924 -0.000077013 0.000038880 + 35 1 0.000049926 0.000043444 -0.000000855 + 36 1 0.000255444 -0.000005556 0.000077829 + 37 6 -0.000708655 -0.004818534 -0.007934653 + 38 1 -0.000098146 -0.000639486 -0.002023529 + 39 1 0.000087158 -0.000088797 0.000391971 + 40 1 0.002641535 -0.001866912 0.002301905 + 41 1 0.003220111 0.001990729 0.001842920 + 42 1 -0.003459084 0.003511850 0.005244285 + 43 1 0.000815014 -0.000543490 0.000599885 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010957701 RMS 0.002235100 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 48 Step number 1 out of a maximum of 40 + Point Number: 48 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26274 + NET REACTION COORDINATE UP TO THIS POINT = 13.19971 + # OF POINTS ALONG THE PATH = 48 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.999235 -1.457141 -1.753886 + 2 6 0 -0.040995 -0.740455 -2.476881 + 3 6 0 1.307502 -0.929187 -2.200648 + 4 6 0 1.734481 -1.827260 -1.212520 + 5 6 0 0.752023 -2.515591 -0.490839 + 6 6 0 -0.607344 -2.333474 -0.742466 + 7 1 0 -0.353459 -0.049300 -3.263303 + 8 1 0 2.049767 -0.370521 -2.777288 + 9 6 0 3.194633 -2.063801 -0.978558 + 10 1 0 3.353030 -2.695315 -0.068809 + 11 1 0 3.661680 -2.574559 -1.842939 + 12 1 0 3.735005 -1.103699 -0.835706 + 13 1 0 1.056235 -3.214069 0.291340 + 14 1 0 -1.360992 -2.867791 -0.155048 + 15 53 0 -3.018143 -1.240837 -2.218019 + 16 35 0 -3.257889 -1.684976 2.232986 + 17 28 0 -1.768745 -0.105068 1.496706 + 18 7 0 -1.659763 1.441735 0.273887 + 19 6 0 -2.709091 2.048965 -0.308763 + 20 6 0 -2.510776 2.966848 -1.347049 + 21 6 0 -1.219267 3.264184 -1.764372 + 22 6 0 -0.147046 2.656830 -1.118811 + 23 6 0 -0.403381 1.745322 -0.100063 + 24 6 0 0.650784 1.040435 0.655524 + 25 6 0 2.014328 1.302222 0.516474 + 26 6 0 2.911311 0.595010 1.306780 + 27 6 0 2.426519 -0.362287 2.192758 + 28 6 0 1.050586 -0.585170 2.282601 + 29 7 0 0.194561 0.123856 1.527286 + 30 6 0 -4.065930 1.701356 0.206344 + 31 1 0 -3.373549 3.440595 -1.817108 + 32 1 0 -1.050683 3.968425 -2.583940 + 33 1 0 0.878834 2.872606 -1.427907 + 34 1 0 2.367638 2.054919 -0.187599 + 35 1 0 3.983704 0.787290 1.231963 + 36 1 0 3.106257 -0.937539 2.823512 + 37 6 0 0.462877 -1.598726 3.205807 + 38 1 0 -4.145661 1.980090 1.267791 + 39 1 0 -4.227867 0.607959 0.164134 + 40 1 0 -4.853385 2.211686 -0.358325 + 41 1 0 -0.179306 -2.291469 2.661010 + 42 1 0 -0.185183 -1.101290 3.962909 + 43 1 0 1.245936 -2.160807 3.731032 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.398065 0.000000 + 3 C 2.408188 1.389377 0.000000 + 4 C 2.811276 2.435584 1.401872 0.000000 + 5 C 2.404685 2.779272 2.397641 1.399945 0.000000 + 6 C 1.394456 2.422118 2.786566 2.441587 1.394404 + 7 H 2.162726 1.092606 2.159219 3.424375 3.871852 + 8 H 3.394777 2.144384 1.093425 2.161017 3.393127 + 9 C 4.307865 3.803355 2.518356 1.497576 2.531467 + 10 H 4.828537 4.597792 3.442111 2.163630 2.641144 + 11 H 4.793817 4.180386 2.894367 2.161014 3.209011 + 12 H 4.835391 4.133229 2.790393 2.160468 3.318215 + 13 H 3.390384 3.871141 3.390255 2.155192 1.091889 + 14 H 2.162657 3.414507 3.881176 3.432624 2.168325 + 15 I 2.082834 3.029984 4.336892 4.893093 4.338468 + 16 Br 4.587873 5.781295 6.408675 6.067579 4.918185 + 17 Ni 3.603692 4.379295 4.879846 4.751678 4.014378 + 18 N 3.598840 3.866405 4.533129 4.941319 4.697016 + 19 C 4.159900 4.427226 5.346180 5.965503 5.731286 + 20 C 4.692755 4.595697 5.521501 6.404980 6.437087 + 21 C 4.726461 4.234751 4.915207 5.912019 6.238082 + 22 C 4.249036 3.660211 4.018159 4.863742 5.287401 + 23 C 3.653210 3.458276 3.806912 4.309449 4.432047 + 24 C 3.842617 3.669071 3.531063 3.589938 3.737609 + 25 C 4.674419 4.166180 3.586300 3.586278 4.145334 + 26 C 5.373209 4.981532 4.146979 3.687708 4.191634 + 27 C 5.339523 5.295013 4.568982 3.771071 3.826533 + 28 C 4.610351 4.885523 4.503763 3.771786 3.392291 + 29 N 3.832857 4.103154 4.030513 3.699290 3.369017 + 30 C 4.819049 5.418693 6.448809 6.936071 6.440604 + 31 H 5.443269 5.387243 6.415165 7.362594 7.365833 + 32 H 5.488935 4.817102 5.449271 6.574792 7.047928 + 33 H 4.730763 3.873066 3.903142 4.781973 5.470544 + 34 H 5.111131 4.342400 3.752486 4.064808 4.857132 + 35 H 6.227556 5.682229 4.678800 4.227336 4.931616 + 36 H 6.170707 6.167512 5.336458 4.354644 4.360916 + 37 C 5.172656 5.769181 5.512842 4.603348 3.819612 + 38 H 5.553836 6.186454 7.087380 7.431280 6.876863 + 39 H 4.285732 5.130601 6.212513 6.585974 5.914800 + 40 H 5.501123 6.030133 7.156519 7.774491 7.333847 + 41 H 4.567242 5.368678 5.263282 4.345378 3.294201 + 42 H 5.785418 6.451503 6.344066 5.567513 4.765971 + 43 H 5.968272 6.497059 6.058508 4.978819 4.265445 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411236 0.000000 + 8 H 3.879939 2.472830 0.000000 + 9 C 3.818833 4.676241 2.722746 0.000000 + 10 H 4.033522 5.562755 3.799871 1.118723 0.000000 + 11 H 4.415170 4.951334 2.886010 1.107322 1.804823 + 12 H 4.514092 4.870372 2.673446 1.110948 1.807561 + 13 H 2.147486 4.963717 4.299925 2.740165 2.382033 + 14 H 1.094779 4.315121 4.974513 4.698754 4.717964 + 15 I 3.030358 3.100472 5.172422 6.388437 6.879423 + 16 Br 4.037234 6.428090 7.416323 7.217517 7.072714 + 17 Ni 3.365789 4.966269 5.737467 5.882065 5.949184 + 18 N 4.048799 4.054791 5.133669 6.117399 6.508511 + 19 C 4.879673 4.322155 5.881688 7.226163 7.701628 + 20 C 5.664097 4.174110 5.829423 7.615439 8.250952 + 21 C 5.722981 3.738394 4.992360 6.963292 7.700419 + 22 C 5.025599 3.458987 4.091624 5.785400 6.480624 + 23 C 4.134109 3.637203 4.202649 5.312897 5.816429 + 24 C 3.862709 4.189657 3.966377 4.333321 4.667185 + 25 C 4.655791 4.660445 3.694346 3.867603 4.256170 + 26 C 5.015612 5.653275 4.284170 3.517430 3.593549 + 27 C 4.658911 6.131463 4.984312 3.679999 3.378776 + 28 C 3.867342 5.745916 5.162064 4.173541 3.909358 + 29 N 3.439957 4.824941 4.713338 4.479457 4.524508 + 30 C 5.398326 5.374541 7.113121 8.264150 8.628290 + 31 H 6.492043 4.836506 6.697679 8.610607 9.271073 + 32 H 6.580388 4.133977 5.336349 7.549021 8.374007 + 33 H 5.457273 3.663981 3.702673 5.471103 6.242639 + 34 H 5.330703 4.614332 3.562343 4.274739 4.852817 + 35 H 5.891966 6.302244 4.599427 3.692933 3.770715 + 36 H 5.334385 7.057473 5.727708 3.966360 3.393551 + 37 C 4.156211 6.701978 6.310636 5.018734 4.503176 + 38 H 5.930233 6.247402 7.763463 8.676350 8.937352 + 39 H 4.752067 5.214437 7.001291 7.971044 8.272597 + 40 H 6.231766 5.813802 7.757105 9.134280 9.565966 + 41 H 3.430544 6.336809 6.183357 4.968073 4.482455 + 42 H 4.882321 7.304323 7.138577 6.063636 5.595946 + 43 H 4.845271 7.479121 6.797757 5.097751 4.377709 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.784187 0.000000 + 13 H 3.428187 3.591616 0.000000 + 14 H 5.306807 5.435485 2.482369 0.000000 + 15 I 6.821990 6.894535 5.176011 3.106281 0.000000 + 16 Br 8.079911 7.658676 4.971899 3.271082 4.479529 + 17 Ni 6.836749 6.060419 4.370275 3.244563 4.080459 + 18 N 6.994951 6.067451 5.390127 4.341114 3.905251 + 19 C 8.019813 7.193284 6.499025 5.100538 3.816224 + 20 C 8.309772 7.472657 7.321996 6.065137 4.326734 + 21 C 7.610567 6.669755 7.167400 6.341224 4.872059 + 22 C 6.511389 5.412213 6.156612 5.737939 4.964198 + 23 C 6.182533 5.077827 5.184519 4.711778 4.498874 + 24 C 5.326912 4.041472 4.289269 4.469731 5.188687 + 25 C 4.828047 3.252319 4.622285 5.406731 6.266608 + 26 C 4.530999 2.855579 4.356777 5.690387 7.138135 + 27 C 4.765147 3.381334 3.691305 5.112239 7.061951 + 28 C 5.272149 4.147145 3.297918 4.119248 6.102462 + 29 N 5.537218 4.430053 3.662211 3.768282 5.119684 + 30 C 9.066365 8.355165 7.099662 5.322067 3.953719 + 31 H 9.256198 8.493839 8.267593 6.827046 4.711990 + 32 H 8.097289 7.189268 8.018389 7.261519 5.580431 + 33 H 6.130913 4.931473 6.327314 6.291991 5.721112 + 34 H 5.083971 3.502372 5.450817 6.175501 6.632590 + 35 H 4.567357 2.812996 5.046357 6.621872 8.064834 + 36 H 4.976353 3.716559 3.974553 5.705612 7.938344 + 37 C 6.055941 5.223571 3.384601 4.028941 6.454725 + 38 H 9.559082 8.720054 7.415691 5.768952 4.878170 + 39 H 8.740807 8.205899 6.522715 4.516822 3.249020 + 40 H 9.880210 9.218465 8.048881 6.167594 4.329721 + 41 H 5.926118 5.381418 2.827205 3.107847 5.741755 + 42 H 7.118760 6.196336 4.414224 4.632561 6.800662 + 43 H 6.089020 5.307357 3.602337 4.732602 7.376987 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.292545 0.000000 + 18 N 4.020995 1.974783 0.000000 + 19 C 4.550162 2.963752 1.345101 0.000000 + 20 C 5.917288 4.251379 2.382776 1.399956 0.000000 + 21 C 6.680496 4.721061 2.769450 2.411458 1.389447 + 22 C 6.305804 4.135084 2.388383 2.754951 2.394874 + 23 C 5.035700 2.799613 1.345548 2.334964 2.736461 + 24 C 5.019360 2.806045 2.375988 3.638096 4.209136 + 25 C 6.298098 4.153669 3.684734 4.852765 5.169165 + 26 C 6.641929 4.735938 4.762198 6.026017 6.485943 + 27 C 5.836405 4.260387 4.861509 6.200503 6.927500 + 28 C 4.446908 2.965933 3.935641 5.271528 6.202781 + 29 N 3.960971 1.976844 2.597371 3.938060 4.864489 + 30 C 4.028331 3.194567 2.421075 1.492373 2.536337 + 31 H 6.533614 5.111603 3.362255 2.157138 1.090765 + 32 H 7.748256 5.810390 3.862941 3.407503 2.159844 + 33 H 7.161436 4.942629 3.374607 3.847607 3.391884 + 34 H 7.175834 4.961058 4.099869 5.078178 5.096554 + 35 H 7.717176 5.827269 5.761505 6.982777 7.319840 + 36 H 6.435039 5.120456 5.905632 7.249043 8.011796 + 37 C 3.846806 3.183108 4.727173 5.976556 7.100392 + 38 H 3.892615 3.170176 2.730816 2.134010 3.237890 + 39 H 3.237060 2.886422 2.702292 2.146348 3.285793 + 40 H 4.944135 4.280594 3.345405 2.151030 2.652482 + 41 H 3.166813 2.943173 4.671930 5.835986 7.010720 + 42 H 3.574191 3.095526 4.717017 5.877193 7.081934 + 43 H 4.770220 4.278619 5.776959 7.048714 8.135886 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.391145 0.000000 + 23 C 2.396359 1.390828 0.000000 + 24 C 3.781276 2.529334 1.476157 0.000000 + 25 C 4.416751 3.029960 2.534122 1.395392 0.000000 + 26 C 5.798115 4.414537 3.780159 2.394268 1.388996 + 27 C 6.488599 5.167668 4.208013 2.735681 2.398003 + 28 C 6.028909 4.849174 3.636248 2.334483 2.758668 + 29 N 4.763988 3.678924 2.373805 1.344703 2.392037 + 30 C 3.798637 4.245776 3.675607 4.783928 6.101232 + 31 H 2.162137 3.392968 3.826761 5.298107 6.248797 + 32 H 1.093649 2.164127 3.395708 4.686389 5.110333 + 33 H 2.160687 1.092946 2.162872 2.783800 2.745191 + 34 H 4.100539 2.748288 2.789634 2.165092 1.089541 + 35 H 6.494916 5.107291 4.683869 3.391861 2.157666 + 36 H 7.577157 6.248630 5.297413 3.826474 3.395771 + 37 C 7.154032 6.097875 4.781404 3.674836 4.249119 + 38 H 4.405303 4.705610 3.991341 4.925820 6.242551 + 39 H 4.452678 4.743091 3.998761 4.922371 6.290560 + 40 H 4.036277 4.788122 4.481822 5.718006 6.982684 + 41 H 7.178496 6.226857 4.895857 3.976507 4.725006 + 42 H 7.275193 6.320506 4.965737 4.027980 4.742640 + 43 H 8.105999 6.976461 5.714488 4.478940 4.787105 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391545 0.000000 + 28 C 2.409843 1.396761 0.000000 + 29 N 2.766106 2.379249 1.343874 0.000000 + 30 C 7.149605 7.096222 5.976436 4.731297 0.000000 + 31 H 7.573341 8.011350 7.251715 5.909072 2.756574 + 32 H 6.497309 7.325493 6.988117 5.764852 4.692227 + 33 H 4.098405 5.095987 5.074799 4.093535 5.337911 + 34 H 2.158723 3.393000 3.847932 3.375219 6.455307 + 35 H 1.092061 2.160897 3.404507 3.858104 8.166029 + 36 H 2.164991 1.091242 2.154653 3.359276 8.077970 + 37 C 3.796526 2.531984 1.491646 2.420065 6.355895 + 38 H 7.191719 7.038170 5.883144 4.727628 1.100327 + 39 H 7.230053 7.024069 5.811499 4.652999 1.106130 + 40 H 8.104117 8.132057 7.046543 5.778954 1.095158 + 41 H 4.440452 3.275871 2.137122 2.694235 6.088833 + 42 H 4.418227 3.240455 2.148707 2.752716 6.084965 + 43 H 4.030508 2.644757 2.149127 3.343886 7.453566 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.502468 0.000000 + 33 H 4.307766 2.502052 0.000000 + 34 H 6.126714 4.592262 2.103215 0.000000 + 35 H 8.394405 7.072891 4.589518 2.496740 0.000000 + 36 H 9.093476 8.401736 6.128066 4.308962 2.505589 + 37 C 8.083476 8.173445 6.452685 5.337831 4.688854 + 38 H 3.499405 5.326180 5.771388 6.674340 8.216485 + 39 H 3.560759 5.379511 5.808753 6.761515 8.282652 + 40 H 2.414162 4.743420 5.868488 7.224741 9.091318 + 41 H 7.944387 8.213104 6.671326 5.787279 5.371368 + 42 H 8.012677 8.325403 6.781216 5.805624 5.329580 + 43 H 9.137681 9.095098 7.216971 5.863977 4.736243 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.751504 0.000000 + 38 H 7.970140 6.148369 0.000000 + 39 H 7.953001 6.010350 1.762828 0.000000 + 40 H 9.132228 7.448819 1.788509 1.798937 0.000000 + 41 H 3.557311 1.090457 5.993267 5.570630 7.158337 + 42 H 3.486921 1.113835 5.695958 5.804783 7.172236 + 43 H 2.404323 1.097715 7.230761 7.095868 8.546534 + 41 42 43 + 41 H 0.000000 + 42 H 1.763945 0.000000 + 43 H 1.786991 1.795674 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1724658 0.1418126 0.1233521 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3608.2134252253 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3608.1416030420 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24479 LenP2D= 63656. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.25D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.003605 0.003635 -0.006457 + Rot= 0.999996 -0.002672 0.000898 -0.000449 Ang= -0.33 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7816 S= 0.5157 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25679658 A.U. after 24 cycles + NFock= 24 Conv=0.52D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7812 S= 0.5155 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7812, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.99556903D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24479 LenP2D= 63656. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001230887 0.001054601 -0.000372297 + 2 6 -0.003395405 -0.000641704 -0.000711170 + 3 6 0.001355178 0.000223443 0.000904006 + 4 6 -0.003390960 -0.000927672 -0.001499274 + 5 6 0.001936630 0.001337768 -0.000743540 + 6 6 -0.002471038 -0.000674174 0.000257111 + 7 1 0.000525707 -0.000277226 0.000686227 + 8 1 0.000434414 0.000144726 -0.000235039 + 9 6 0.005373039 -0.002131092 0.009165456 + 10 1 -0.000072728 0.007158846 -0.010334341 + 11 1 -0.001552571 0.000852740 0.003121995 + 12 1 -0.002500300 -0.006140264 -0.000278754 + 13 1 0.000071591 -0.000814331 0.000889803 + 14 1 0.001779826 0.000794046 -0.000863506 + 15 53 0.000470152 0.000067884 -0.000153817 + 16 35 0.000679171 0.000777023 -0.000310141 + 17 28 -0.001111054 -0.001103291 0.000225333 + 18 7 -0.002160141 0.000348002 -0.000244631 + 19 6 0.000392416 -0.000151734 -0.000709606 + 20 6 -0.001290278 -0.001264346 0.002327165 + 21 6 0.001009034 0.000161440 0.000510681 + 22 6 0.003451437 0.001926161 -0.004605350 + 23 6 0.000509973 -0.000277315 0.001038516 + 24 6 0.000256432 0.000173684 0.000051063 + 25 6 -0.000211405 -0.000015205 0.000114557 + 26 6 -0.000198447 0.000097714 -0.000062094 + 27 6 -0.000331161 0.000106007 0.000110925 + 28 6 -0.000298959 -0.000040237 -0.000311485 + 29 7 0.000102069 -0.000004913 0.000048435 + 30 6 0.001305720 -0.003302875 0.000250179 + 31 1 -0.000410487 -0.000338047 -0.000103493 + 32 1 0.000298649 -0.000620434 0.001063442 + 33 1 -0.001950866 -0.000276752 0.000848602 + 34 1 0.000039286 0.000029483 -0.000032852 + 35 1 0.000087501 -0.000022902 -0.000055880 + 36 1 -0.000048943 -0.000130787 -0.000110279 + 37 6 0.001591989 0.007711297 0.009763780 + 38 1 -0.000269524 0.000275132 0.000493686 + 39 1 0.000651757 0.003026635 -0.000120280 + 40 1 -0.001128177 0.000512566 -0.000798510 + 41 1 -0.004829086 -0.003592533 -0.003275891 + 42 1 0.003884474 -0.004008323 -0.006008259 + 43 1 0.000184197 -0.000023041 0.000069527 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010334341 RMS 0.002404628 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 49 Step number 1 out of a maximum of 40 + Point Number: 49 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26554 + NET REACTION COORDINATE UP TO THIS POINT = 13.46525 + # OF POINTS ALONG THE PATH = 49 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.993256 -1.439260 -1.769930 + 2 6 0 -0.029000 -0.737342 -2.494877 + 3 6 0 1.318578 -0.932270 -2.208820 + 4 6 0 1.729013 -1.830794 -1.214660 + 5 6 0 0.740970 -2.505083 -0.492210 + 6 6 0 -0.616289 -2.314748 -0.752134 + 7 1 0 -0.331217 -0.048150 -3.283760 + 8 1 0 2.072346 -0.384972 -2.785347 + 9 6 0 3.188438 -2.072692 -0.962688 + 10 1 0 3.345863 -2.695866 -0.072268 + 11 1 0 3.651886 -2.588111 -1.818965 + 12 1 0 3.732328 -1.134838 -0.813978 + 13 1 0 1.034028 -3.204706 0.290495 + 14 1 0 -1.376297 -2.842199 -0.169541 + 15 53 0 -3.008648 -1.206025 -2.254873 + 16 35 0 -3.244681 -1.707723 2.211499 + 17 28 0 -1.768787 -0.116849 1.494896 + 18 7 0 -1.660411 1.435730 0.273236 + 19 6 0 -2.711910 2.039695 -0.306767 + 20 6 0 -2.518607 2.962474 -1.332067 + 21 6 0 -1.226001 3.260622 -1.758206 + 22 6 0 -0.146405 2.649538 -1.133365 + 23 6 0 -0.403798 1.740534 -0.103700 + 24 6 0 0.650189 1.039745 0.656090 + 25 6 0 2.013010 1.301432 0.512005 + 26 6 0 2.912938 0.596763 1.300999 + 27 6 0 2.431121 -0.355833 2.193302 + 28 6 0 1.055252 -0.576219 2.291760 + 29 7 0 0.195708 0.127584 1.535119 + 30 6 0 -4.067206 1.690666 0.214681 + 31 1 0 -3.383474 3.432276 -1.804524 + 32 1 0 -1.059013 3.972809 -2.560322 + 33 1 0 0.875412 2.869655 -1.441001 + 34 1 0 2.365349 2.050017 -0.197150 + 35 1 0 3.985790 0.786153 1.219376 + 36 1 0 3.113546 -0.932482 2.820654 + 37 6 0 0.477003 -1.582564 3.227973 + 38 1 0 -4.147384 1.976472 1.272778 + 39 1 0 -4.231603 0.607428 0.176467 + 40 1 0 -4.856133 2.195125 -0.344449 + 41 1 0 -0.189458 -2.277778 2.676444 + 42 1 0 -0.174250 -1.099524 3.954369 + 43 1 0 1.255060 -2.148689 3.753460 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395717 0.000000 + 3 C 2.407122 1.391327 0.000000 + 4 C 2.805774 2.434174 1.401484 0.000000 + 5 C 2.403349 2.780007 2.398775 1.397436 0.000000 + 6 C 1.394450 2.422865 2.788707 2.438972 1.394970 + 7 H 2.159899 1.090256 2.158469 3.421045 3.870253 + 8 H 3.397132 2.150393 1.095484 2.162253 3.394983 + 9 C 4.305745 3.805610 2.519877 1.500642 2.529508 + 10 H 4.825875 4.592880 3.432930 2.160466 2.645414 + 11 H 4.785353 4.175060 2.887581 2.153173 3.200094 + 12 H 4.830907 4.138963 2.795140 2.158280 3.305953 + 13 H 3.387039 3.869911 3.389913 2.153167 1.089946 + 14 H 2.162453 3.413623 3.881860 3.429017 2.168083 + 15 I 2.085994 3.025817 4.336121 4.890583 4.342139 + 16 Br 4.581786 5.782060 6.400303 6.040806 4.881725 + 17 Ni 3.606842 4.396608 4.890219 4.744882 3.993887 + 18 N 3.589595 3.878943 4.543391 4.936822 4.677879 + 19 C 4.147016 4.438217 5.356791 5.960432 5.710673 + 20 C 4.679069 4.608570 5.537303 6.405583 6.420623 + 21 C 4.705656 4.237831 4.925269 5.911858 6.222144 + 22 C 4.223818 3.652185 4.016482 4.857693 5.269595 + 23 C 3.637976 3.463823 3.813396 4.305520 4.414374 + 24 C 3.838223 3.680752 3.541652 3.592153 3.727284 + 25 C 4.664360 4.167463 3.588112 3.587878 4.137159 + 26 C 5.369762 4.984326 4.147138 3.690969 4.189808 + 27 C 5.348587 5.308180 4.576976 3.779242 3.832475 + 28 C 4.630178 4.910545 4.522314 3.784559 3.401437 + 29 N 3.846035 4.127889 4.049840 3.707770 3.367241 + 30 C 4.815007 5.435443 6.462184 6.931079 6.420481 + 31 H 5.426435 5.395813 6.428219 7.361071 7.347478 + 32 H 5.469875 4.821902 5.462261 6.577668 7.034211 + 33 H 4.708170 3.865106 3.903918 4.782687 5.459495 + 34 H 5.092044 4.333800 3.746542 4.062135 4.845059 + 35 H 6.219269 5.677609 4.671137 4.226817 4.928551 + 36 H 6.180300 6.178070 5.340179 4.359777 4.367752 + 37 C 5.211644 5.807018 5.539842 4.622351 3.841937 + 38 H 5.556421 6.206537 7.103452 7.430657 6.862618 + 39 H 4.297009 5.158135 6.234161 6.588558 5.904349 + 40 H 5.492046 6.043585 7.168230 7.767202 7.310359 + 41 H 4.595590 5.398264 5.286810 4.361308 3.310247 + 42 H 5.792564 6.461041 6.343612 5.556620 4.752399 + 43 H 6.005501 6.533179 6.085432 5.000789 4.291505 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.409965 0.000000 + 8 H 3.884166 2.477697 0.000000 + 9 C 3.818229 4.676977 2.723260 0.000000 + 10 H 4.038084 5.553828 3.784557 1.098170 0.000000 + 11 H 4.407968 4.945922 2.877961 1.101659 1.776573 + 12 H 4.506272 4.877819 2.684052 1.094303 1.770959 + 13 H 2.145378 4.960146 4.299978 2.737409 2.394807 + 14 H 1.093266 4.312454 4.977302 4.696597 4.725428 + 15 I 3.034941 3.093205 5.174169 6.389423 6.882092 + 16 Br 4.007499 6.437416 7.415451 7.182874 7.044664 + 17 Ni 3.347858 4.990680 5.757315 5.868485 5.938601 + 18 N 4.025874 4.076871 5.157845 6.111290 6.500173 + 19 C 4.852953 4.346180 5.908593 7.221915 7.692668 + 20 C 5.639523 4.202100 5.864663 7.619692 8.245964 + 21 C 5.698129 3.751789 5.022396 6.968813 7.695718 + 22 C 5.001026 3.454834 4.106112 5.783577 6.472651 + 23 C 4.112291 3.649307 4.223777 5.308739 5.808838 + 24 C 3.852232 4.203463 3.986959 4.330175 4.663899 + 25 C 4.646291 4.660966 3.704053 3.865366 4.253970 + 26 C 5.014748 5.653359 4.285863 3.510864 3.593702 + 27 C 4.669010 6.141938 4.991644 3.671704 3.383093 + 28 C 3.883532 5.769538 5.181512 4.169094 3.915154 + 29 N 3.443233 4.850787 4.738239 4.476236 4.525378 + 30 C 5.374654 5.405570 7.141606 8.257931 8.618446 + 31 H 6.464759 4.859812 6.730480 8.614138 9.264923 + 32 H 6.557357 4.149839 5.370875 7.559190 8.370459 + 33 H 5.438543 3.655859 3.719209 5.477743 6.241121 + 34 H 5.315011 4.604447 3.565639 4.273201 4.847722 + 35 H 5.889106 6.293715 4.590273 3.683770 3.768595 + 36 H 5.346695 7.064864 5.728098 3.952134 3.395953 + 37 C 4.191972 6.738718 6.335563 5.015351 4.512361 + 38 H 5.914682 6.278874 7.792935 8.672215 8.932449 + 39 H 4.740454 5.255089 7.035408 7.971055 8.269922 + 40 H 6.203340 5.843517 7.785801 9.127518 9.553461 + 41 H 3.455243 6.365169 6.207224 4.969459 4.497634 + 42 H 4.880916 7.315774 7.140137 6.035908 5.581516 + 43 H 4.881588 7.513388 6.821630 5.097624 4.393980 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.768748 0.000000 + 13 H 3.418069 3.575618 0.000000 + 14 H 5.297904 5.424798 2.480465 0.000000 + 15 I 6.816369 6.893620 5.178499 3.112915 0.000000 + 16 Br 8.036315 7.626295 4.923267 3.232221 4.500654 + 17 Ni 6.817075 6.052229 4.340647 3.217442 4.096868 + 18 N 6.984920 6.072190 5.365999 4.310157 3.897172 + 19 C 8.012567 7.201606 6.472443 5.063160 3.797087 + 20 C 8.313908 7.492035 7.299866 6.029144 4.297453 + 21 C 7.616111 6.693031 7.148802 6.308000 4.834816 + 22 C 6.506153 5.428452 6.139461 5.709708 4.931083 + 23 C 6.174777 5.087220 5.165088 4.685246 4.482744 + 24 C 5.319532 4.048395 4.277425 4.456210 5.186934 + 25 C 4.821605 3.263388 4.616574 5.396442 6.257795 + 26 C 4.519252 2.853590 4.359196 5.690912 7.138588 + 27 C 4.750960 3.368045 3.699814 5.124596 7.078148 + 28 C 5.261965 4.138164 3.303703 4.135831 6.130563 + 29 N 5.529019 4.429408 3.654591 3.767848 5.139110 + 30 C 9.056933 8.359088 7.070574 5.285404 3.950957 + 31 H 9.259673 8.513187 8.243358 6.787559 4.675162 + 32 H 8.110971 7.217668 8.001544 7.229166 5.542085 + 33 H 6.135053 4.958941 6.318315 6.269935 5.688539 + 34 H 5.079142 3.520286 5.442640 6.159095 6.611798 + 35 H 4.552874 2.808732 5.050017 6.621631 8.059859 + 36 H 4.955500 3.692478 3.986114 5.722497 7.957201 + 37 C 6.046701 5.209124 3.401529 4.069951 6.507929 + 38 H 9.551068 8.724945 7.393004 5.742717 4.885625 + 39 H 8.737426 8.212227 6.501710 4.491372 3.270419 + 40 H 9.871166 9.223382 8.015942 6.124907 4.316334 + 41 H 5.921227 5.373059 2.837052 3.134771 5.780517 + 42 H 7.084250 6.164393 4.394963 4.635566 6.826407 + 43 H 6.081923 5.293982 3.627141 4.774404 7.427508 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.285314 0.000000 + 18 N 4.018466 1.978560 0.000000 + 19 C 4.546279 2.964145 1.344183 0.000000 + 20 C 5.907181 4.246903 2.375805 1.392884 0.000000 + 21 C 6.672187 4.720657 2.765086 2.409411 1.393312 + 22 C 6.306595 4.146417 2.396679 2.763509 2.400990 + 23 C 5.032022 2.805099 1.346872 2.336261 2.733942 + 24 C 5.013770 2.809405 2.375343 3.637404 4.206059 + 25 C 6.291789 4.156873 3.683622 4.851834 5.166742 + 26 C 6.637464 4.739767 4.761899 6.025436 6.483156 + 27 C 5.834610 4.264284 4.861788 6.199973 6.923814 + 28 C 4.447040 2.970052 3.936648 5.271324 6.198946 + 29 N 3.957539 1.980052 2.597839 3.937379 4.860542 + 30 C 4.026522 3.191989 2.420968 1.493505 2.531419 + 31 H 6.524361 5.107805 3.357414 2.152569 1.091752 + 32 H 7.734072 5.802920 3.850650 3.398163 2.158658 + 33 H 7.160189 4.952826 3.380111 3.852817 3.397035 + 34 H 7.169005 4.964817 4.099434 5.078452 5.096434 + 35 H 7.712550 5.831508 5.761659 6.982812 7.318020 + 36 H 6.434215 5.124458 5.906643 7.249175 8.008553 + 37 C 3.860027 3.193031 4.733825 5.981999 7.101057 + 38 H 3.907603 3.176327 2.734322 2.135309 3.226504 + 39 H 3.236556 2.885878 2.703049 2.143448 3.279676 + 40 H 4.935774 4.273186 3.342283 2.150179 2.651083 + 41 H 3.142535 2.925739 4.661465 5.822619 6.996667 + 42 H 3.582604 3.091473 4.710300 5.869557 7.066983 + 43 H 4.777003 4.286389 5.784460 7.054421 8.138005 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389020 0.000000 + 23 C 2.392504 1.397407 0.000000 + 24 C 3.779049 2.535379 1.476237 0.000000 + 25 C 4.414009 3.031123 2.532364 1.395178 0.000000 + 26 C 5.795317 4.415834 3.779170 2.394195 1.388862 + 27 C 6.485962 5.171326 4.208057 2.735393 2.397520 + 28 C 6.027245 4.856023 3.637911 2.334701 2.758695 + 29 N 4.762685 3.687560 2.376288 1.345839 2.393171 + 30 C 3.798617 4.255507 3.677556 4.782506 6.099913 + 31 H 2.164786 3.397314 3.825344 5.296155 6.247307 + 32 H 1.085581 2.149444 3.383393 4.676489 5.100272 + 33 H 2.160882 1.089588 2.167871 2.792326 2.750943 + 34 H 4.098811 2.746786 2.787954 2.165742 1.089689 + 35 H 6.492438 5.107115 4.682932 3.392319 2.158181 + 36 H 7.574942 6.252392 5.297978 3.826636 3.395793 + 37 C 7.156721 6.109058 4.787362 3.677102 4.248910 + 38 H 4.401180 4.717029 3.995597 4.926912 6.243790 + 39 H 4.451521 4.751285 4.001814 4.924310 6.292012 + 40 H 4.038793 4.796917 4.481953 5.714505 6.979780 + 41 H 7.170385 6.228558 4.891010 3.974015 4.727198 + 42 H 7.262959 6.319911 4.958483 4.016817 4.732713 + 43 H 8.111397 6.990575 5.723246 4.486165 4.794252 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391327 0.000000 + 28 C 2.410081 1.396883 0.000000 + 29 N 2.767360 2.379910 1.344120 0.000000 + 30 C 7.148365 7.094460 5.974329 4.728554 0.000000 + 31 H 7.571605 8.008863 7.249127 5.906330 2.752795 + 32 H 6.487209 7.315403 6.979002 5.756103 4.685941 + 33 H 4.103183 5.102172 5.083295 4.103443 5.344228 + 34 H 2.157835 3.392153 3.848135 3.376958 6.455734 + 35 H 1.092493 2.160939 3.405013 3.859809 8.165678 + 36 H 2.165221 1.091695 2.154815 3.360078 8.076832 + 37 C 3.794269 2.528635 1.491173 2.422703 6.359544 + 38 H 7.193923 7.040152 5.884043 4.727542 1.098946 + 39 H 7.232506 7.027616 5.816039 4.655885 1.096309 + 40 H 8.100662 8.127216 7.040910 5.773092 1.090646 + 41 H 4.447437 3.285534 2.143032 2.690119 6.070071 + 42 H 4.410045 3.231470 2.133025 2.737779 6.076639 + 43 H 4.037404 2.651706 2.156189 3.350325 7.455878 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.503303 0.000000 + 33 H 4.311241 2.492354 0.000000 + 34 H 6.127255 4.583445 2.106866 0.000000 + 35 H 8.393568 7.063351 4.592715 2.495942 0.000000 + 36 H 9.091460 8.392081 6.134100 4.308391 2.505714 + 37 C 8.085661 8.168591 6.463768 5.337880 4.685816 + 38 H 3.488941 5.311879 5.778481 6.676959 8.219989 + 39 H 3.552944 5.374117 5.815107 6.763167 8.285236 + 40 H 2.414764 4.742191 5.874353 7.224441 9.089023 + 41 H 7.930039 8.200591 6.677078 5.789161 5.379908 + 42 H 8.000073 8.303769 6.779837 5.796920 5.323711 + 43 H 9.140806 9.093487 7.232588 5.871046 4.742548 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.745884 0.000000 + 38 H 7.973646 6.154224 0.000000 + 39 H 7.957026 6.023182 1.755925 0.000000 + 40 H 9.127737 7.448185 1.779202 1.783865 0.000000 + 41 H 3.569377 1.109809 5.977800 5.559967 7.135160 + 42 H 3.481784 1.088627 5.695478 5.800719 7.159230 + 43 H 2.408995 1.096361 7.235822 7.105950 8.544487 + 41 42 43 + 41 H 0.000000 + 42 H 1.738277 0.000000 + 43 H 1.806449 1.784388 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1726163 0.1419892 0.1230547 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3609.0539941017 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3608.9821468946 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24481 LenP2D= 63658. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.25D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.006351 0.006705 -0.010018 + Rot= 0.999995 -0.002813 0.001166 -0.000243 Ang= -0.35 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7812 S= 0.5155 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25716796 A.U. after 22 cycles + NFock= 22 Conv=0.49D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7814 S= 0.5156 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7814, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.99199414D-01 + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24481 LenP2D= 63658. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Number of processors reduced to 14 by ecpmxn. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 44 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=1111111111111111111111111111111111111111111 + Differentiating once with respect to nuclear coordinates. + Defaulting to unpruned grid for atomic number 53. + CalDSu exits because no D1Ps are significant. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 126 vectors produced by pass 0 Test12= 9.74D-14 1.00D-09 XBig12= 3.19D-01 1.08D-01. + AX will form 126 AO Fock derivatives at one time. + 126 vectors produced by pass 1 Test12= 9.74D-14 1.00D-09 XBig12= 6.95D-02 4.54D-02. + 126 vectors produced by pass 2 Test12= 9.74D-14 1.00D-09 XBig12= 6.12D-04 7.20D-03. + 126 vectors produced by pass 3 Test12= 9.74D-14 1.00D-09 XBig12= 8.51D-06 4.75D-04. + 126 vectors produced by pass 4 Test12= 9.74D-14 1.00D-09 XBig12= 6.96D-08 2.87D-05. + 126 vectors produced by pass 5 Test12= 9.74D-14 1.00D-09 XBig12= 5.31D-10 2.80D-06. + 120 vectors produced by pass 6 Test12= 9.74D-14 1.00D-09 XBig12= 3.40D-12 2.12D-07. + 53 vectors produced by pass 7 Test12= 9.74D-14 1.00D-09 XBig12= 1.82D-14 1.07D-08. + InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 + Solved reduced A of dimension 929 with 132 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24481 LenP2D= 63658. + LDataN: DoStor=T MaxTD1= 9 Len= 602 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001054040 0.000070104 -0.000416182 + 2 6 0.000307324 -0.000195739 0.000373722 + 3 6 0.000593586 0.000011536 -0.000245924 + 4 6 0.000706138 0.000807627 0.000206101 + 5 6 -0.000739219 0.000741858 -0.001548112 + 6 6 -0.001470599 -0.000028870 -0.000494014 + 7 1 -0.000027014 0.000589512 -0.000548608 + 8 1 -0.000782574 -0.000396229 0.000505342 + 9 6 -0.002364476 -0.003678228 -0.000478416 + 10 1 -0.000125966 -0.000305949 0.000425536 + 11 1 0.000350554 -0.000223025 -0.000141645 + 12 1 0.001794967 0.003712062 0.000107577 + 13 1 0.000570978 -0.001365315 0.001985113 + 14 1 0.001078678 0.000467544 -0.000227142 + 15 53 0.000982365 -0.000231265 0.000310275 + 16 35 -0.000073581 -0.000088852 0.000132703 + 17 28 0.000409902 0.000444573 -0.000366460 + 18 7 0.001197628 -0.000306616 -0.000057883 + 19 6 -0.001761159 -0.001721033 0.003108744 + 20 6 0.001302043 0.001758668 -0.003744883 + 21 6 -0.001089342 -0.002230704 0.003795358 + 22 6 -0.001407085 -0.001617915 0.002855968 + 23 6 0.000249989 0.000396035 -0.001266927 + 24 6 -0.000165957 -0.000076754 0.000099039 + 25 6 0.000110560 -0.000017584 -0.000015355 + 26 6 0.000207592 -0.000035071 -0.000032718 + 27 6 -0.000036448 -0.000107415 -0.000001442 + 28 6 0.000670330 0.000158024 0.000218366 + 29 7 0.000305983 0.000050236 -0.000144146 + 30 6 0.003654058 0.001057793 0.000895493 + 31 1 0.000262309 0.000001773 0.000636486 + 32 1 0.000184712 0.002762507 -0.003777503 + 33 1 -0.000045169 -0.000059346 -0.000133538 + 34 1 -0.000159484 -0.000004261 0.000007205 + 35 1 -0.000208893 0.000005079 -0.000025422 + 36 1 -0.000253834 0.000224576 -0.000117785 + 37 6 -0.001067172 -0.006535385 -0.009046929 + 38 1 0.000205412 0.000319318 0.001494263 + 39 1 0.000265472 -0.003303944 -0.000174339 + 40 1 -0.003036131 0.002255397 -0.002823855 + 41 1 0.004007375 0.002581562 0.002322096 + 42 1 -0.004106837 0.004200110 0.006198102 + 43 1 0.000557023 -0.000086393 0.000151739 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009046929 RMS 0.001824517 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 50 Step number 1 out of a maximum of 40 + Point Number: 50 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.25496 + NET REACTION COORDINATE UP TO THIS POINT = 13.72021 + # OF POINTS ALONG THE PATH = 50 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.994661 -1.433167 -1.788396 + 2 6 0 -0.022238 -0.731924 -2.503553 + 3 6 0 1.322563 -0.932096 -2.207296 + 4 6 0 1.724716 -1.832108 -1.211331 + 5 6 0 0.728642 -2.505197 -0.497842 + 6 6 0 -0.626076 -2.310571 -0.769301 + 7 1 0 -0.314734 -0.036969 -3.292635 + 8 1 0 2.079638 -0.384025 -2.775998 + 9 6 0 3.180975 -2.081927 -0.951987 + 10 1 0 3.333532 -2.663203 -0.030664 + 11 1 0 3.637049 -2.645104 -1.784549 + 12 1 0 3.739019 -1.136912 -0.855834 + 13 1 0 1.013085 -3.203249 0.294421 + 14 1 0 -1.386877 -2.834484 -0.187452 + 15 53 0 -3.004648 -1.194121 -2.277810 + 16 35 0 -3.241697 -1.707884 2.215557 + 17 28 0 -1.762959 -0.120346 1.494134 + 18 7 0 -1.659562 1.431950 0.276373 + 19 6 0 -2.712473 2.037655 -0.298647 + 20 6 0 -2.520608 2.964285 -1.326431 + 21 6 0 -1.230294 3.266245 -1.749500 + 22 6 0 -0.151211 2.653258 -1.123754 + 23 6 0 -0.404097 1.739837 -0.101525 + 24 6 0 0.652297 1.038508 0.653751 + 25 6 0 2.014678 1.301536 0.508406 + 26 6 0 2.915712 0.597633 1.296675 + 27 6 0 2.435090 -0.354789 2.189982 + 28 6 0 1.059994 -0.577397 2.288316 + 29 7 0 0.200025 0.124930 1.531403 + 30 6 0 -4.066536 1.682573 0.216125 + 31 1 0 -3.387639 3.436319 -1.791048 + 32 1 0 -1.066054 3.978279 -2.561006 + 33 1 0 0.869889 2.873273 -1.434204 + 34 1 0 2.364454 2.051295 -0.200626 + 35 1 0 3.987971 0.788165 1.214400 + 36 1 0 3.117597 -0.928782 2.818859 + 37 6 0 0.480536 -1.583378 3.224872 + 38 1 0 -4.161152 1.987087 1.270498 + 39 1 0 -4.209683 0.590570 0.195997 + 40 1 0 -4.859398 2.167557 -0.367961 + 41 1 0 -0.182721 -2.275253 2.683409 + 42 1 0 -0.157293 -1.088356 3.973231 + 43 1 0 1.265144 -2.149711 3.742942 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395993 0.000000 + 3 C 2.407504 1.391519 0.000000 + 4 C 2.808411 2.435588 1.401319 0.000000 + 5 C 2.405109 2.780502 2.397837 1.397955 0.000000 + 6 C 1.394363 2.421647 2.786614 2.439373 1.395289 + 7 H 2.162037 1.091407 2.158693 3.422530 3.871906 + 8 H 3.395198 2.147822 1.094059 2.161272 3.393310 + 9 C 4.307715 3.806630 2.520239 1.500120 2.529692 + 10 H 4.830721 4.594149 3.431975 2.161708 2.651164 + 11 H 4.787645 4.191372 2.910319 2.155588 3.183398 + 12 H 4.833752 4.126262 2.776267 2.160345 3.326068 + 13 H 3.391513 3.874016 3.393008 2.157252 1.093557 + 14 H 2.163457 3.412817 3.878133 3.425653 2.163375 + 15 I 2.082478 3.026443 4.335710 4.889917 4.338739 + 16 Br 4.599596 5.795464 6.402807 6.035250 4.874611 + 17 Ni 3.617843 4.402912 4.886714 4.734295 3.982908 + 18 N 3.593642 3.884736 4.544271 4.931600 4.669481 + 19 C 4.149318 4.446296 5.361332 5.957911 5.702495 + 20 C 4.677554 4.614047 5.543255 6.406357 6.415561 + 21 C 4.705477 4.244214 4.934848 5.917340 6.222027 + 22 C 4.225166 3.657860 4.025027 4.862641 5.270253 + 23 C 3.641738 3.467731 3.815082 4.303754 4.411403 + 24 C 3.845222 3.682118 3.538097 3.587345 3.726907 + 25 C 4.670120 4.166039 3.583738 3.586265 4.142178 + 26 C 5.378924 4.984075 4.141981 3.689472 4.198943 + 27 C 5.362237 5.311305 4.572423 3.775716 3.841955 + 28 C 4.644732 4.914989 4.517221 3.776729 3.404245 + 29 N 3.856943 4.130916 4.044164 3.698279 3.363754 + 30 C 4.812729 5.439007 6.461568 6.923093 6.406318 + 31 H 5.425702 5.404428 6.437571 7.364005 7.342871 + 32 H 5.466788 4.824818 5.471964 6.585637 7.036550 + 33 H 4.706105 3.864821 3.909401 4.787589 5.461196 + 34 H 5.093735 4.329674 3.743378 4.063447 4.850343 + 35 H 6.227176 5.675880 4.666015 4.227567 4.939760 + 36 H 6.196117 6.182668 5.337077 4.358731 4.380947 + 37 C 5.227966 5.813141 5.535488 4.614081 3.843164 + 38 H 5.575091 6.226322 7.119537 7.442390 6.871515 + 39 H 4.285989 5.154732 6.220939 6.562548 5.869603 + 40 H 5.469831 6.030412 7.155952 7.749784 7.285444 + 41 H 4.622272 5.414074 5.290458 4.359322 3.317200 + 42 H 5.832361 6.487990 6.357146 5.565501 4.773135 + 43 H 6.017962 6.533466 6.073814 4.985669 4.289342 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.410780 0.000000 + 8 H 3.880631 2.473940 0.000000 + 9 C 3.818284 4.677657 2.724487 0.000000 + 10 H 4.043319 5.554044 3.782031 1.099996 0.000000 + 11 H 4.395097 4.969234 2.919071 1.103781 1.780046 + 12 H 4.520953 4.856005 2.647152 1.101686 1.781822 + 13 H 2.148309 4.965422 4.302677 2.740556 2.404538 + 14 H 1.091719 4.314828 4.972126 4.692135 4.726116 + 15 I 3.029796 3.099114 5.172466 6.388109 6.883341 + 16 Br 4.014235 6.457496 7.415175 7.171050 7.013684 + 17 Ni 3.348541 5.001746 5.750574 5.854383 5.896215 + 18 N 4.020944 4.087066 5.157165 6.106309 6.464947 + 19 C 4.845786 4.360869 5.913216 7.220148 7.663162 + 20 C 5.632384 4.211812 5.871515 7.623156 8.223052 + 21 C 5.694449 3.759087 5.033271 6.978414 7.677321 + 22 C 4.999074 3.459496 4.114813 5.792663 6.450042 + 23 C 4.111083 3.653520 4.222858 5.308663 5.775955 + 24 C 3.856896 4.203066 3.977949 4.325473 4.621700 + 25 C 4.653326 4.654640 3.692241 3.865336 4.212972 + 26 C 5.026945 5.648032 4.271924 3.508118 3.545343 + 27 C 4.685422 6.141794 4.978771 3.662147 3.326747 + 28 C 3.898173 5.773124 5.169559 4.154725 3.859693 + 29 N 3.450703 4.854125 4.727122 4.463575 4.475779 + 30 C 5.362186 5.417033 7.141365 8.249992 8.585318 + 31 H 6.457317 4.874550 6.742127 8.619847 9.245391 + 32 H 6.553886 4.149937 5.382499 7.573130 8.358724 + 33 H 5.436198 3.650562 3.724768 5.488866 6.220291 + 34 H 5.319073 4.593410 3.555903 4.279576 4.816066 + 35 H 5.901413 6.285498 4.575919 3.685364 3.726986 + 36 H 5.366500 7.065875 5.716339 3.943734 3.342847 + 37 C 4.207948 6.745498 6.325031 4.998708 4.461404 + 38 H 5.926838 6.301898 7.806648 8.683498 8.915633 + 39 H 4.710696 5.266402 7.024112 7.942414 8.218181 + 40 H 6.175413 5.836748 7.775567 9.113002 9.517043 + 41 H 3.481239 6.382825 6.204848 4.956605 4.458781 + 42 H 4.919876 7.343229 7.145070 6.032329 5.540503 + 43 H 4.895195 7.513924 6.802766 5.071229 4.333821 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.774135 0.000000 + 13 H 3.393941 3.608816 0.000000 + 14 H 5.275075 5.440891 2.475481 0.000000 + 15 I 6.816216 6.892193 5.176403 3.110879 0.000000 + 16 Br 8.012264 7.647865 4.902045 3.237906 4.528850 + 17 Ni 6.803254 6.068568 4.318567 3.214921 4.113677 + 18 N 6.994560 6.084868 5.350555 4.300227 3.902480 + 19 C 8.028236 7.211801 6.457445 5.050476 3.800898 + 20 C 8.342174 7.498280 7.290585 6.017337 4.293222 + 21 C 7.657435 6.699291 7.145958 6.299476 4.829317 + 22 C 6.546771 5.437928 6.137222 5.702530 4.927096 + 23 C 6.196059 5.100007 5.157449 4.679492 4.484104 + 24 C 5.331327 4.066835 4.272211 4.457120 5.191524 + 25 C 4.844141 3.283372 4.619748 5.400135 6.259787 + 26 C 4.530962 2.884402 4.367060 5.700380 7.144087 + 27 C 4.742062 3.404254 3.705263 5.138921 7.089174 + 28 C 5.244508 4.168442 3.297411 4.148620 6.144198 + 29 N 5.521029 4.451474 3.642522 3.772380 5.149750 + 30 C 9.059620 8.368111 7.048400 5.267566 3.952555 + 31 H 9.291394 8.519291 8.234040 6.774772 4.671680 + 32 H 8.160347 7.222293 8.003164 7.221525 5.531009 + 33 H 6.183236 4.964675 6.319238 6.263056 5.680440 + 34 H 5.117077 3.533184 5.448073 6.159828 6.608681 + 35 H 4.572109 2.837916 5.062381 6.631573 8.063603 + 36 H 4.940340 3.732673 3.996869 5.741071 7.970465 + 37 C 6.015409 5.241107 3.390447 4.086130 6.525146 + 38 H 9.570917 8.757474 7.393581 5.750632 4.903883 + 39 H 8.715696 8.201975 6.456009 4.454915 3.279780 + 40 H 9.867018 9.224441 7.985635 6.091913 4.288181 + 41 H 5.889829 5.403897 2.828143 3.163001 5.809115 + 42 H 7.069125 6.205117 4.401840 4.676764 6.869798 + 43 H 6.035272 5.319263 3.614661 4.790630 7.442697 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.286349 0.000000 + 18 N 4.015238 1.975666 0.000000 + 19 C 4.542066 2.961859 1.343930 0.000000 + 20 C 5.907183 4.247890 2.378746 1.397067 0.000000 + 21 C 6.671534 4.719522 2.766418 2.410655 1.391070 + 22 C 6.302512 4.140525 2.393131 2.760404 2.398303 + 23 C 5.030668 2.802305 1.346772 2.335841 2.734828 + 24 C 5.014488 2.807606 2.375270 3.636899 4.206788 + 25 C 6.292889 4.154991 3.683869 4.851717 5.167222 + 26 C 6.638782 4.737557 4.761327 6.024548 6.483463 + 27 C 5.835874 4.261782 4.860094 6.197941 6.923897 + 28 C 4.448353 2.967944 3.934639 5.269003 6.199244 + 29 N 3.958879 1.978600 2.596434 3.935765 4.861172 + 30 C 4.021602 3.192223 2.420737 1.491497 2.532225 + 31 H 6.522040 5.107041 3.358269 2.153919 1.091067 + 32 H 7.738308 5.807629 3.858337 3.405140 2.160575 + 33 H 7.156318 4.946595 3.376627 3.849813 3.393430 + 34 H 7.169260 4.962235 4.099246 5.077891 5.095568 + 35 H 7.713668 5.828966 5.760988 6.981868 7.317986 + 36 H 6.435184 5.121357 5.904112 7.246262 8.008043 + 37 C 3.858657 3.188917 4.729257 5.976820 7.099470 + 38 H 3.923180 3.200409 2.748529 2.136222 3.223405 + 39 H 3.209129 2.859548 2.686539 2.140179 3.287140 + 40 H 4.930574 4.276661 3.345928 2.151968 2.650167 + 41 H 3.146129 2.924919 4.660283 5.821811 6.999807 + 42 H 3.603718 3.108236 4.719695 5.877911 7.077823 + 43 H 4.779093 4.283092 5.779213 7.049108 8.135320 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389867 0.000000 + 23 C 2.393396 1.394002 0.000000 + 24 C 3.779230 2.532305 1.475898 0.000000 + 25 C 4.414529 3.030210 2.532705 1.395131 0.000000 + 26 C 5.795691 4.414757 3.778984 2.393902 1.388779 + 27 C 6.485864 5.168960 4.207071 2.734891 2.397468 + 28 C 6.026853 4.852461 3.636548 2.334345 2.758603 + 29 N 4.762142 3.683160 2.374730 1.345157 2.392465 + 30 C 3.796837 4.250562 3.676635 4.782649 6.100146 + 31 H 2.164438 3.396018 3.825449 5.296001 6.247385 + 32 H 1.092021 2.158312 3.390849 4.682910 5.106580 + 33 H 2.159770 1.089693 2.164197 2.788058 2.748569 + 34 H 4.098454 2.746469 2.787777 2.164989 1.089591 + 35 H 6.492755 5.106697 4.682691 3.391713 2.157744 + 36 H 7.574451 6.249825 5.296461 3.825653 3.395429 + 37 C 7.154730 6.103994 4.784480 3.676201 4.249177 + 38 H 4.398472 4.717611 4.007373 4.944641 6.260323 + 39 H 4.452073 4.740002 3.986454 4.903982 6.272618 + 40 H 4.035612 4.793137 4.483709 5.718167 6.983619 + 41 H 7.173304 6.227817 4.891402 3.974642 4.727856 + 42 H 7.270731 6.322893 4.966208 4.024666 4.736460 + 43 H 8.107201 6.982787 5.717944 4.481453 4.789064 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391439 0.000000 + 28 C 2.409924 1.396464 0.000000 + 29 N 2.766496 2.378943 1.343774 0.000000 + 30 C 7.148180 7.093525 5.973505 4.728610 0.000000 + 31 H 7.571288 8.007826 7.247936 5.905532 2.750503 + 32 H 6.493453 7.321569 6.984998 5.761863 4.688882 + 33 H 4.101417 5.099505 5.079411 4.098406 5.339443 + 34 H 2.158455 3.392526 3.847917 3.375730 6.455019 + 35 H 1.092159 2.160913 3.404571 3.858614 8.165268 + 36 H 2.165120 1.091224 2.153759 3.358583 8.074972 + 37 C 3.795370 2.529963 1.491612 2.421743 6.355695 + 38 H 7.212022 7.059762 5.905328 4.749270 1.101536 + 39 H 7.209909 7.001620 5.788907 4.630945 1.101529 + 40 H 8.104814 8.131104 7.044841 5.777342 1.097723 + 41 H 4.447110 3.283989 2.140830 2.689701 6.069259 + 42 H 4.410201 3.230874 2.140515 2.749957 6.089013 + 43 H 4.031935 2.646168 2.151789 3.346547 7.453299 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505257 0.000000 + 33 H 4.309398 2.497719 0.000000 + 34 H 6.126525 4.588360 2.105015 0.000000 + 35 H 8.393155 7.069207 4.591863 2.496718 0.000000 + 36 H 9.089744 8.397924 6.131586 4.308755 2.505942 + 37 C 8.082054 8.173148 6.459127 5.337980 4.687037 + 38 H 3.474429 5.312711 5.780321 6.689683 8.237036 + 39 H 3.566846 5.381453 5.802615 6.746132 8.263033 + 40 H 2.408528 4.741057 5.870234 7.226725 9.092993 + 41 H 7.931855 8.209192 6.676080 5.790058 5.379330 + 42 H 8.008416 8.318226 6.781590 5.799801 5.321249 + 43 H 9.136584 9.095412 7.224226 5.865890 4.736922 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747260 0.000000 + 38 H 7.992490 6.173578 0.000000 + 39 H 7.929493 5.991518 1.762715 0.000000 + 40 H 9.131024 7.449353 1.790157 1.796404 0.000000 + 41 H 3.566992 1.100810 5.999314 5.533225 7.135876 + 42 H 3.476053 1.100869 5.726605 5.788623 7.180300 + 43 H 2.403369 1.097606 7.257463 7.075570 8.546833 + 41 42 43 + 41 H 0.000000 + 42 H 1.753000 0.000000 + 43 H 1.798523 1.789646 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1723158 0.1419283 0.1227687 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3608.1550886450 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3608.0832747250 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24480 LenP2D= 63657. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.25D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.003219 0.002499 -0.005566 + Rot= 0.999999 -0.001056 0.000308 0.000213 Ang= -0.13 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7814 S= 0.5156 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25761227 A.U. after 21 cycles + NFock= 21 Conv=0.77D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7811 S= 0.5154 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7811, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.99479742D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24480 LenP2D= 63657. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000045050 0.000038315 -0.000052993 + 2 6 0.000017070 0.000010537 -0.000010061 + 3 6 -0.000018184 -0.000000753 0.000005471 + 4 6 -0.000042418 -0.000027507 -0.000015713 + 5 6 -0.000075347 0.000028822 -0.000006747 + 6 6 0.000022557 0.000023367 -0.000031624 + 7 1 0.000045697 -0.000005308 -0.000000164 + 8 1 0.000019559 -0.000011261 0.000040784 + 9 6 0.000661069 -0.000163725 -0.000046186 + 10 1 -0.000067898 0.000576210 -0.000548636 + 11 1 -0.000373584 0.000249126 0.000809014 + 12 1 -0.000331619 -0.000764335 -0.000034533 + 13 1 -0.000053220 0.000008621 -0.000028616 + 14 1 -0.000050880 0.000028071 -0.000052303 + 15 53 0.000010229 0.000056191 -0.000076694 + 16 35 0.000018991 -0.000017695 -0.000000458 + 17 28 0.000015357 -0.000012103 0.000007201 + 18 7 0.000003630 -0.000008677 -0.000004126 + 19 6 -0.000018525 -0.000030038 0.000026688 + 20 6 -0.000017932 0.000026638 -0.000027161 + 21 6 -0.000025838 -0.000042748 0.000060662 + 22 6 -0.000004996 0.000021718 0.000013833 + 23 6 -0.000001427 -0.000012870 0.000008280 + 24 6 0.000003913 0.000004553 -0.000004609 + 25 6 0.000003187 0.000004557 -0.000016487 + 26 6 0.000010065 0.000003230 -0.000017603 + 27 6 0.000020607 0.000006161 -0.000013045 + 28 6 0.000004446 -0.000004330 0.000005499 + 29 7 0.000013284 0.000006031 -0.000004461 + 30 6 -0.000101446 -0.000159332 0.000002994 + 31 1 -0.000001964 -0.000010782 0.000032430 + 32 1 0.000002956 0.000086828 -0.000008623 + 33 1 -0.000010119 0.000023197 0.000013872 + 34 1 -0.000001815 -0.000000211 -0.000016760 + 35 1 0.000010245 0.000002632 -0.000030848 + 36 1 0.000022999 0.000010804 -0.000017535 + 37 6 0.000364419 0.000104886 0.000061276 + 38 1 -0.000028409 -0.000026844 -0.000176830 + 39 1 -0.000000853 0.000153544 0.000066663 + 40 1 0.000137293 -0.000121270 0.000117211 + 41 1 -0.000103355 -0.000080087 -0.000031479 + 42 1 -0.000125787 0.000025812 0.000028634 + 43 1 0.000002991 0.000000025 -0.000026218 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000809014 RMS 0.000153766 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 51 Step number 1 out of a maximum of 40 + Point Number: 51 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.25438 + NET REACTION COORDINATE UP TO THIS POINT = 13.97459 + # OF POINTS ALONG THE PATH = 51 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.995633 -1.420325 -1.808247 + 2 6 0 -0.012514 -0.724251 -2.513791 + 3 6 0 1.328458 -0.932170 -2.204519 + 4 6 0 1.715857 -1.834905 -1.205126 + 5 6 0 0.709012 -2.502713 -0.501516 + 6 6 0 -0.641909 -2.300353 -0.785896 + 7 1 0 -0.293430 -0.026774 -3.304988 + 8 1 0 2.094169 -0.387348 -2.764878 + 9 6 0 3.167925 -2.095737 -0.932520 + 10 1 0 3.309823 -2.637196 0.015655 + 11 1 0 3.616093 -2.705493 -1.738144 + 12 1 0 3.740955 -1.155588 -0.878415 + 13 1 0 0.981637 -3.202458 0.293577 + 14 1 0 -1.410948 -2.819918 -0.210885 + 15 53 0 -3.000241 -1.168516 -2.314547 + 16 35 0 -3.229952 -1.718641 2.213506 + 17 28 0 -1.754508 -0.127094 1.494057 + 18 7 0 -1.657897 1.425597 0.276333 + 19 6 0 -2.713392 2.029368 -0.295834 + 20 6 0 -2.525475 2.962666 -1.318564 + 21 6 0 -1.236498 3.272414 -1.739974 + 22 6 0 -0.154832 2.659789 -1.118253 + 23 6 0 -0.403733 1.739937 -0.100747 + 24 6 0 0.655809 1.039780 0.651291 + 25 6 0 2.017577 1.303270 0.500655 + 26 6 0 2.921843 0.601066 1.286667 + 27 6 0 2.444934 -0.349385 2.184120 + 28 6 0 1.070397 -0.572997 2.287342 + 29 7 0 0.207339 0.126611 1.531293 + 30 6 0 -4.066049 1.667001 0.217645 + 31 1 0 -3.394547 3.433838 -1.780172 + 32 1 0 -1.075142 3.991052 -2.546499 + 33 1 0 0.865264 2.886106 -1.427434 + 34 1 0 2.364501 2.051680 -0.211184 + 35 1 0 3.993746 0.791459 1.199532 + 36 1 0 3.129993 -0.921254 2.812168 + 37 6 0 0.494642 -1.577526 3.227528 + 38 1 0 -4.166686 1.981470 1.268479 + 39 1 0 -4.200854 0.573981 0.207836 + 40 1 0 -4.860923 2.140750 -0.372704 + 41 1 0 -0.159282 -2.279391 2.686150 + 42 1 0 -0.155645 -1.083992 3.966206 + 43 1 0 1.280116 -2.133808 3.754797 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396007 0.000000 + 3 C 2.407640 1.391793 0.000000 + 4 C 2.808524 2.435862 1.401354 0.000000 + 5 C 2.405187 2.780787 2.398028 1.398131 0.000000 + 6 C 1.394550 2.421953 2.786891 2.439560 1.395281 + 7 H 2.162245 1.091503 2.159003 3.422863 3.872288 + 8 H 3.395447 2.148177 1.094142 2.161335 3.393558 + 9 C 4.307934 3.807439 2.521013 1.500283 2.529357 + 10 H 4.831598 4.592971 3.429591 2.162107 2.655140 + 11 H 4.787963 4.206393 2.931801 2.157065 3.165673 + 12 H 4.834246 4.116921 2.761993 2.160841 3.339083 + 13 H 3.391646 3.874424 3.393373 2.157636 1.093683 + 14 H 2.164004 3.413329 3.878469 3.425737 2.163173 + 15 I 2.082835 3.027140 4.336543 4.890446 4.338861 + 16 Br 4.610387 5.804141 6.396607 6.013450 4.847840 + 17 Ni 3.626782 4.410667 4.881833 4.716529 3.961668 + 18 N 3.589337 3.887663 4.542247 4.920143 4.651766 + 19 C 4.139864 4.449325 5.361934 5.947913 5.682861 + 20 C 4.668063 4.619187 5.550447 6.404565 6.403111 + 21 C 4.699412 4.250912 4.947052 5.923442 6.218591 + 22 C 4.222602 3.663264 4.035132 4.869219 5.270485 + 23 C 3.640489 3.471031 3.816609 4.300211 4.404418 + 24 C 3.850805 3.684590 3.535066 3.582430 3.725728 + 25 C 4.672091 4.161610 3.576317 3.584532 4.147553 + 26 C 5.386198 4.981004 4.132562 3.687465 4.210423 + 27 C 5.378049 5.315068 4.565776 3.771646 3.855242 + 28 C 4.664793 4.924069 4.513581 3.769133 3.410591 + 29 N 3.872038 4.139445 4.041561 3.689330 3.361150 + 30 C 4.802423 5.441504 6.459355 6.907826 6.380040 + 31 H 5.414654 5.409810 6.445842 7.362510 7.329174 + 32 H 5.462082 4.833666 5.489295 6.597783 7.038050 + 33 H 4.706729 3.871091 3.923983 4.802174 5.470019 + 34 H 5.088805 4.319490 3.734987 4.063767 4.854630 + 35 H 6.231583 5.668886 4.654269 4.227168 4.953242 + 36 H 6.214346 6.187084 5.330366 4.355823 4.398030 + 37 C 5.254013 5.826493 5.533431 4.605001 3.848077 + 38 H 5.576201 6.235674 7.123736 7.435573 6.856618 + 39 H 4.279637 5.160897 6.217817 6.542680 5.837466 + 40 H 5.448166 6.024911 7.148904 7.729994 7.252760 + 41 H 4.651568 5.429493 5.286494 4.342320 3.311348 + 42 H 5.844913 6.491553 6.348500 5.550592 4.766649 + 43 H 6.052731 6.553849 6.079451 4.987991 4.310273 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411219 0.000000 + 8 H 3.880989 2.474340 0.000000 + 9 C 3.818141 4.678696 2.725635 0.000000 + 10 H 4.046249 5.551973 3.777697 1.101067 0.000000 + 11 H 4.381951 4.991484 2.957065 1.105300 1.781650 + 12 H 4.530843 4.841357 2.619321 1.102348 1.783367 + 13 H 2.148245 4.965927 4.303106 2.740073 2.411889 + 14 H 1.091791 4.315550 4.972538 4.691618 4.729734 + 15 I 3.029779 3.100221 5.173590 6.388741 6.885039 + 16 Br 4.004094 6.476059 7.409650 7.139503 6.960096 + 17 Ni 3.340527 5.017534 5.746180 5.830453 5.842408 + 18 N 4.005405 4.098415 5.158850 6.095054 6.422809 + 19 C 4.824696 4.374808 5.920248 7.211918 7.625809 + 20 C 5.615240 4.226660 5.886894 7.625698 8.196908 + 21 C 5.685027 3.771377 5.053476 6.990563 7.659944 + 22 C 4.995069 3.466791 4.129700 5.804329 6.430212 + 23 C 4.104888 3.660682 4.226400 5.306693 5.741372 + 24 C 3.860838 4.206035 3.971874 4.318641 4.579081 + 25 C 4.659847 4.646794 3.678011 3.864006 4.175212 + 26 C 5.041238 5.640519 4.251709 3.501157 3.500335 + 27 C 4.707002 6.142721 4.961559 3.644984 3.268693 + 28 C 3.919253 5.782087 5.158246 4.133506 3.799540 + 29 N 3.461321 4.864556 4.720314 4.446827 4.422803 + 30 C 5.335890 5.432353 7.145913 8.234771 8.542271 + 31 H 6.437899 4.890585 6.759963 8.623268 9.221227 + 32 H 6.547457 4.162849 5.409492 7.593257 8.350223 + 33 H 5.438979 3.654128 3.743589 5.510531 6.210092 + 34 H 5.320619 4.577793 3.541650 4.285660 4.788596 + 35 H 5.915279 6.272167 4.551321 3.682870 3.691205 + 36 H 5.392145 7.066790 5.697494 3.924734 3.285922 + 37 C 4.233415 6.760151 6.315373 4.972020 4.400485 + 38 H 5.914264 6.320739 7.815214 8.675513 8.876927 + 39 H 4.681388 5.288554 7.027695 7.920020 8.170610 + 40 H 6.139561 5.844523 7.777344 9.095253 9.473156 + 41 H 3.505492 6.402032 6.194480 4.919229 4.392523 + 42 H 4.929347 7.348942 7.131232 6.005603 5.479851 + 43 H 4.933540 7.533671 6.798454 5.053337 4.284191 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.776775 0.000000 + 13 H 3.363811 3.630024 0.000000 + 14 H 5.255165 5.455062 2.474931 0.000000 + 15 I 6.816921 6.892486 5.176349 3.111009 0.000000 + 16 Br 7.966037 7.646603 4.860589 3.224788 4.567130 + 17 Ni 6.777804 6.073429 4.287833 3.205646 4.140275 + 18 N 6.995641 6.094552 5.327883 4.280510 3.904353 + 19 C 8.035020 7.220938 6.432158 5.021868 3.792618 + 20 C 8.367971 7.511450 7.273760 5.992279 4.275985 + 21 C 7.699546 6.717478 7.139987 6.283714 4.812773 + 22 C 6.587138 5.458185 6.136022 5.694588 4.917661 + 23 C 6.213045 5.115396 5.148011 4.671070 4.483510 + 24 C 5.338516 4.083842 4.269744 4.462298 5.199948 + 25 C 4.861857 3.304217 4.627920 5.409414 6.262075 + 26 C 4.534843 2.905918 4.383768 5.720042 7.153408 + 27 C 4.723030 3.421806 3.722287 5.167921 7.110479 + 28 C 5.218490 4.182500 3.301067 4.176945 6.172691 + 29 N 5.507235 4.465105 3.635131 3.786301 5.172660 + 30 C 9.053128 8.373629 7.014024 5.231218 3.948176 + 31 H 9.318918 8.531787 8.215343 6.745873 4.650021 + 32 H 8.216133 7.243287 8.002685 7.208133 5.511892 + 33 H 6.239358 4.990622 6.328194 6.262575 5.671777 + 34 H 5.150610 3.553363 5.456470 6.163318 6.601080 + 35 H 4.582711 2.858804 5.083791 6.651469 8.068835 + 36 H 4.911735 3.748145 4.020277 5.776151 7.995256 + 37 C 5.972743 5.251223 3.389047 4.122802 6.564761 + 38 H 9.569695 8.773885 7.370806 5.730265 4.911321 + 39 H 8.697497 8.200225 6.413039 4.413327 3.292444 + 40 H 9.859529 9.225719 7.945396 6.044563 4.264286 + 41 H 5.831758 5.401935 2.806805 3.201820 5.857650 + 42 H 7.028149 6.217634 4.389706 4.694392 6.895414 + 43 H 5.996334 5.336600 3.634714 4.841405 7.489338 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.286386 0.000000 + 18 N 4.013755 1.975610 0.000000 + 19 C 4.539955 2.962008 1.343869 0.000000 + 20 C 5.906475 4.248746 2.378859 1.397260 0.000000 + 21 C 6.671918 4.720587 2.766550 2.410792 1.391040 + 22 C 6.302986 4.141237 2.393178 2.760441 2.398292 + 23 C 5.030412 2.802463 1.346820 2.335883 2.734946 + 24 C 5.014832 2.807397 2.375433 3.637010 4.206945 + 25 C 6.293041 4.154686 3.684344 4.852183 5.167444 + 26 C 6.639627 4.737245 4.761789 6.024967 6.483645 + 27 C 5.837812 4.261563 4.860395 6.198142 6.924121 + 28 C 4.450950 2.967865 3.934733 5.268981 6.199498 + 29 N 3.960472 1.978535 2.596420 3.935676 4.861395 + 30 C 4.018096 3.192369 2.420933 1.491527 2.532204 + 31 H 6.521089 5.107890 3.358303 2.154012 1.091041 + 32 H 7.739603 5.809196 3.858697 3.405520 2.160756 + 33 H 7.157578 4.947493 3.376721 3.849844 3.393350 + 34 H 7.168846 4.961970 4.099920 5.078648 5.095886 + 35 H 7.714308 5.828629 5.761553 6.982423 7.318141 + 36 H 6.437633 5.121178 5.904411 7.246447 8.008253 + 37 C 3.862739 3.188628 4.728818 5.976223 7.099394 + 38 H 3.932095 3.211779 2.754518 2.135750 3.217003 + 39 H 3.197105 2.851399 2.682643 2.141116 3.292812 + 40 H 4.923764 4.275246 3.345455 2.151791 2.650381 + 41 H 3.157031 2.932272 4.666905 5.829332 7.008264 + 42 H 3.595288 3.095729 4.708499 5.865156 7.065432 + 43 H 4.784208 4.283315 5.779360 7.048954 8.136066 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389908 0.000000 + 23 C 2.393542 1.394058 0.000000 + 24 C 3.779368 2.532361 1.475944 0.000000 + 25 C 4.414402 3.029913 2.532806 1.395181 0.000000 + 26 C 5.795554 4.414511 3.779074 2.393968 1.388741 + 27 C 6.486053 5.169099 4.207231 2.735017 2.397490 + 28 C 6.027290 4.852852 3.636715 2.334437 2.758582 + 29 N 4.762554 3.683511 2.374823 1.345141 2.392425 + 30 C 3.796838 4.250632 3.676853 4.783032 6.101057 + 31 H 2.164451 3.396033 3.825537 5.296122 6.247606 + 32 H 1.092227 2.158499 3.391167 4.683168 5.106294 + 33 H 2.159703 1.089683 2.164291 2.788169 2.747858 + 34 H 4.098119 2.745835 2.787921 2.165049 1.089582 + 35 H 6.492401 5.106220 4.682751 3.391763 2.157689 + 36 H 7.574635 6.249973 5.296626 3.825786 3.395449 + 37 C 7.155056 6.104299 4.784355 3.676039 4.249017 + 38 H 4.393555 4.717158 4.011599 4.952187 6.268542 + 39 H 4.456783 4.741245 3.984069 4.899061 6.267894 + 40 H 4.035660 4.792968 4.483431 5.717957 6.984118 + 41 H 7.181470 6.234501 4.897097 3.977678 4.727638 + 42 H 7.259958 6.314081 4.957442 4.019642 4.736238 + 43 H 8.108827 6.984573 5.718957 4.482541 4.790281 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391482 0.000000 + 28 C 2.409901 1.396427 0.000000 + 29 N 2.766492 2.378988 1.343849 0.000000 + 30 C 7.149102 7.094064 5.973635 4.728670 0.000000 + 31 H 7.571451 8.007992 7.248112 5.905687 2.750255 + 32 H 6.493155 7.321823 6.985693 5.762556 4.689055 + 33 H 4.100886 5.099714 5.080062 4.098992 5.339508 + 34 H 2.158349 3.392502 3.847892 3.375717 6.456303 + 35 H 1.092163 2.160962 3.404561 3.858622 8.166454 + 36 H 2.165165 1.091231 2.153755 3.358656 8.075496 + 37 C 3.795327 2.529954 1.491483 2.421536 6.355018 + 38 H 7.221709 7.069993 5.915271 4.758326 1.101486 + 39 H 7.203986 6.994627 5.781522 4.624267 1.101345 + 40 H 8.105281 8.131032 7.044206 5.776612 1.097623 + 41 H 4.443975 3.280076 2.140780 2.693874 6.077035 + 42 H 4.414779 3.237049 2.140766 2.743377 6.075437 + 43 H 4.033171 2.647261 2.152565 3.347285 7.452454 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505471 0.000000 + 33 H 4.309341 2.497677 0.000000 + 34 H 6.126885 4.587593 2.103151 0.000000 + 35 H 8.393311 7.068506 4.590849 2.496541 0.000000 + 36 H 9.089887 8.398169 6.131820 4.308710 2.506003 + 37 C 8.081870 8.173902 6.459879 5.337813 4.687066 + 38 H 3.464079 5.305669 5.779864 6.697069 8.247031 + 39 H 3.575065 5.388211 5.803928 6.742631 8.257253 + 40 H 2.409005 4.741429 5.870028 7.227779 9.093826 + 41 H 7.940779 8.218144 6.682337 5.789837 5.374737 + 42 H 7.995132 8.307640 6.774606 5.799497 5.328156 + 43 H 9.137124 9.097664 7.226836 5.867130 4.738181 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747416 0.000000 + 38 H 8.003144 6.183227 0.000000 + 39 H 7.922096 5.982909 1.762712 0.000000 + 40 H 9.130938 7.447773 1.789082 1.796520 0.000000 + 41 H 3.560863 1.101508 6.018639 5.533361 7.141405 + 42 H 3.486216 1.100952 5.723918 5.765235 7.166920 + 43 H 2.404347 1.097466 7.265324 7.067820 8.545202 + 41 42 43 + 41 H 0.000000 + 42 H 1.751438 0.000000 + 43 H 1.798629 1.791150 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1721954 0.1417818 0.1223366 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3607.3013191306 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3607.2295047311 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24482 LenP2D= 63666. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.25D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.006196 0.005608 -0.009964 + Rot= 0.999998 -0.001991 0.000481 0.000087 Ang= -0.23 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7811 S= 0.5154 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25769937 A.U. after 24 cycles + NFock= 24 Conv=0.31D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7810 S= 0.5154 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7810, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.99534220D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24482 LenP2D= 63666. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000091149 0.000021696 -0.000014410 + 2 6 0.000029410 -0.000027079 0.000045994 + 3 6 -0.000053623 -0.000023854 0.000039556 + 4 6 -0.000065375 -0.000081556 -0.000101196 + 5 6 -0.000069400 0.000029823 -0.000037575 + 6 6 0.000065788 0.000063476 -0.000047004 + 7 1 0.000055546 -0.000046370 0.000051082 + 8 1 -0.000032793 -0.000061633 0.000060138 + 9 6 0.001141980 -0.000460407 0.000041367 + 10 1 -0.000081816 0.000843818 -0.001180117 + 11 1 -0.000724399 0.000843957 0.001406895 + 12 1 -0.000535402 -0.001254865 -0.000069999 + 13 1 -0.000072890 0.000071793 -0.000083697 + 14 1 -0.000003113 0.000057470 -0.000075417 + 15 53 0.000092859 0.000044869 -0.000048273 + 16 35 0.000023408 -0.000037274 -0.000013944 + 17 28 0.000020603 -0.000008462 -0.000007312 + 18 7 0.000019665 0.000002532 -0.000022246 + 19 6 0.000003585 0.000031843 -0.000042659 + 20 6 0.000016715 -0.000054536 0.000046151 + 21 6 -0.000039537 0.000060479 0.000027775 + 22 6 -0.000019988 -0.000020380 0.000054214 + 23 6 0.000003363 0.000039328 -0.000037004 + 24 6 0.000002026 0.000008388 -0.000000366 + 25 6 0.000004247 0.000000427 -0.000004771 + 26 6 0.000005996 0.000009370 -0.000016361 + 27 6 0.000009148 0.000016224 -0.000006319 + 28 6 0.000043231 0.000024303 -0.000010814 + 29 7 0.000015492 0.000009074 0.000006455 + 30 6 -0.000090005 -0.000009962 0.000025654 + 31 1 -0.000010618 -0.000011212 0.000011820 + 32 1 -0.000023910 -0.000056043 0.000054943 + 33 1 -0.000010344 0.000021430 0.000014816 + 34 1 -0.000000999 -0.000002907 -0.000013183 + 35 1 0.000001387 0.000004670 -0.000022824 + 36 1 0.000021134 0.000015786 -0.000015166 + 37 6 -0.000357995 -0.000172637 -0.000227803 + 38 1 -0.000012135 -0.000046036 -0.000060218 + 39 1 0.000038466 0.000080386 0.000012942 + 40 1 0.000087836 -0.000116469 0.000034428 + 41 1 0.000230900 0.000088393 0.000074632 + 42 1 0.000131307 0.000059140 0.000114239 + 43 1 0.000049098 0.000043007 0.000035578 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001406895 RMS 0.000267391 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 52 Step number 1 out of a maximum of 40 + Point Number: 52 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.29655 + NET REACTION COORDINATE UP TO THIS POINT = 14.27113 + # OF POINTS ALONG THE PATH = 52 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.996619 -1.405190 -1.827382 + 2 6 0 -0.000945 -0.716998 -2.523197 + 3 6 0 1.335333 -0.936459 -2.201010 + 4 6 0 1.705443 -1.842939 -1.198218 + 5 6 0 0.686138 -2.502144 -0.504293 + 6 6 0 -0.660332 -2.288307 -0.801637 + 7 1 0 -0.268320 -0.016945 -3.316991 + 8 1 0 2.111119 -0.397984 -2.753768 + 9 6 0 3.152717 -2.115290 -0.911008 + 10 1 0 3.281917 -2.661708 0.030342 + 11 1 0 3.604996 -2.718420 -1.711252 + 12 1 0 3.730152 -1.184739 -0.842178 + 13 1 0 0.944771 -3.204284 0.293488 + 14 1 0 -1.438981 -2.801684 -0.233870 + 15 53 0 -2.994477 -1.137303 -2.353188 + 16 35 0 -3.215531 -1.733688 2.204942 + 17 28 0 -1.745227 -0.133196 1.493366 + 18 7 0 -1.656359 1.421144 0.276942 + 19 6 0 -2.714774 2.021658 -0.293094 + 20 6 0 -2.531379 2.960110 -1.311951 + 21 6 0 -1.244008 3.277878 -1.732026 + 22 6 0 -0.159323 2.667433 -1.113341 + 23 6 0 -0.403702 1.742331 -0.099595 + 24 6 0 0.659287 1.043828 0.649131 + 25 6 0 2.020264 1.308619 0.493352 + 26 6 0 2.928093 0.608527 1.277087 + 27 6 0 2.455428 -0.341098 2.177709 + 28 6 0 1.081593 -0.566753 2.285453 + 29 7 0 0.215076 0.130355 1.531034 + 30 6 0 -4.065803 1.650531 0.218598 + 31 1 0 -3.402770 3.428613 -1.771903 + 32 1 0 -1.086177 4.000206 -2.535870 + 33 1 0 0.859604 2.899969 -1.421854 + 34 1 0 2.363984 2.055879 -0.221248 + 35 1 0 3.999511 0.799709 1.185524 + 36 1 0 3.143408 -0.911108 2.804269 + 37 6 0 0.510473 -1.570094 3.230037 + 38 1 0 -4.177830 1.985265 1.262897 + 39 1 0 -4.184656 0.554850 0.229537 + 40 1 0 -4.863899 2.101443 -0.386896 + 41 1 0 -0.149521 -2.270221 2.694906 + 42 1 0 -0.128569 -1.073794 3.977237 + 43 1 0 1.299894 -2.128003 3.749920 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396114 0.000000 + 3 C 2.407760 1.391979 0.000000 + 4 C 2.808667 2.436200 1.401528 0.000000 + 5 C 2.405316 2.781151 2.398265 1.398237 0.000000 + 6 C 1.394682 2.422308 2.787189 2.439780 1.395393 + 7 H 2.162540 1.091638 2.159311 3.423331 3.872787 + 8 H 3.395687 2.148429 1.094230 2.161528 3.393848 + 9 C 4.308245 3.807881 2.521237 1.500422 2.529642 + 10 H 4.830719 4.591257 3.427040 2.159864 2.655064 + 11 H 4.786744 4.203303 2.926879 2.153595 3.165953 + 12 H 4.833383 4.118943 2.764639 2.158573 3.334029 + 13 H 3.391729 3.874878 3.393831 2.158024 1.093776 + 14 H 2.164523 3.413925 3.878856 3.425867 2.163095 + 15 I 2.083188 3.027672 4.337137 4.890924 4.339139 + 16 Br 4.614230 5.807110 6.384227 5.984098 4.811808 + 17 Ni 3.633972 4.417706 4.876833 4.698401 3.938793 + 18 N 3.584913 3.892663 4.544091 4.912438 4.635710 + 19 C 4.129091 4.454040 5.366002 5.940765 5.663532 + 20 C 4.655857 4.625077 5.561038 6.405691 6.390692 + 21 C 4.690567 4.257956 4.963223 5.933547 6.216224 + 22 C 4.218670 3.669762 4.050316 4.881395 5.273545 + 23 C 3.639188 3.476257 3.823102 4.302282 4.400807 + 24 C 3.856531 3.687828 3.535800 3.583373 3.728944 + 25 C 4.674628 4.157881 3.573386 3.590659 4.158978 + 26 C 5.394085 4.977794 4.125655 3.692112 4.227996 + 27 C 5.393485 5.317291 4.558756 3.770264 3.872163 + 28 C 4.683733 4.931285 4.508816 3.762154 3.418304 + 29 N 3.886523 4.147464 4.039953 3.682920 3.360730 + 30 C 4.789923 5.444787 6.459048 6.893402 6.352025 + 31 H 5.399842 5.415067 6.456594 7.362895 7.314361 + 32 H 5.452364 4.840444 5.508766 6.612473 7.039102 + 33 H 4.705784 3.877621 3.943549 4.822928 5.482229 + 34 H 5.084518 4.310534 3.732515 4.072951 4.865270 + 35 H 6.237026 5.662037 4.645507 4.234213 4.973546 + 36 H 6.231864 6.189227 5.321898 4.353844 4.417709 + 37 C 5.279774 5.838581 5.529753 4.594763 3.852895 + 38 H 5.582572 6.251648 7.136532 7.438087 6.849670 + 39 H 4.270393 5.167068 6.213039 6.517757 5.797271 + 40 H 5.415471 6.012962 7.137950 7.705365 7.211775 + 41 H 4.681554 5.446391 5.287127 4.333576 3.314663 + 42 H 5.878515 6.511469 6.350796 5.544413 4.773682 + 43 H 6.074762 6.560115 6.069152 4.972907 4.314511 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411710 0.000000 + 8 H 3.881376 2.474700 0.000000 + 9 C 3.818540 4.679242 2.725773 0.000000 + 10 H 4.046350 5.550099 3.774452 1.096086 0.000000 + 11 H 4.382399 4.987880 2.950074 1.099415 1.772215 + 12 H 4.527236 4.845227 2.625725 1.097313 1.773032 + 13 H 2.148178 4.966516 4.303656 2.740755 2.413686 + 14 H 1.091883 4.316347 4.973014 4.691838 4.730356 + 15 I 3.029910 3.100976 5.174376 6.389393 6.884631 + 16 Br 3.984490 6.490378 7.399062 7.099954 6.914256 + 17 Ni 3.329945 5.033319 5.742792 5.805133 5.814291 + 18 N 3.989415 4.112311 5.166074 6.086444 6.412258 + 19 C 4.801578 4.391468 5.932860 7.205804 7.615696 + 20 C 5.595276 4.243168 5.908335 7.630819 8.197621 + 21 C 5.673510 3.784169 5.080629 7.006535 7.672588 + 22 C 4.990745 3.474743 4.152431 5.821082 6.445920 + 23 C 4.099362 3.669471 4.236733 5.309214 5.744234 + 24 C 3.866426 4.209016 3.970687 4.316393 4.581711 + 25 C 4.669097 4.638259 3.669405 3.870120 4.191615 + 26 C 5.058610 5.631503 4.234183 3.501056 3.517669 + 27 C 4.730337 6.141304 4.943810 3.629620 3.267950 + 28 C 3.940581 5.788949 5.146081 4.111555 3.783620 + 29 N 3.472408 4.874291 4.715257 4.431278 4.410578 + 30 C 5.305898 5.449930 7.154421 8.219760 8.521727 + 31 H 6.414480 4.907539 6.783058 8.628466 9.220907 + 32 H 6.537148 4.173312 5.441898 7.616278 8.369395 + 33 H 5.441790 3.656794 3.770514 5.538245 6.237685 + 34 H 5.324969 4.561716 3.535399 4.300758 4.812642 + 35 H 5.932857 6.257312 4.529737 3.689136 3.718977 + 36 H 5.419195 7.064647 5.676328 3.905563 3.283055 + 37 C 4.259227 6.773653 6.304113 4.942363 4.371564 + 38 H 5.907496 6.345745 7.833540 8.676251 8.874760 + 39 H 4.644106 5.314367 7.031699 7.890979 8.132382 + 40 H 6.091952 5.847424 7.778180 9.073128 9.445422 + 41 H 3.533705 6.421392 6.189008 4.891972 4.362101 + 42 H 4.959380 7.371717 7.125963 5.978836 5.452601 + 43 H 4.958312 7.540364 6.778570 5.015711 4.248354 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.767239 0.000000 + 13 H 3.366280 3.623071 0.000000 + 14 H 5.256547 5.450182 2.474362 0.000000 + 15 I 6.816529 6.892463 5.176387 3.111470 0.000000 + 16 Br 7.926277 7.604525 4.808787 3.200711 4.602292 + 17 Ni 6.751137 6.044856 4.255277 3.193424 4.167113 + 18 N 6.983607 6.087491 5.306669 4.259162 3.905611 + 19 C 8.026146 7.219387 6.406780 4.989568 3.781701 + 20 C 8.370200 7.523778 7.256776 5.962706 4.252931 + 21 C 7.711606 6.741591 7.135256 6.264468 4.789970 + 22 C 6.598107 5.480946 6.138017 5.685265 4.904217 + 23 C 6.210105 5.119367 5.142168 4.662393 4.481417 + 24 C 5.329458 4.076852 4.272521 4.468823 5.207807 + 25 C 4.856819 3.305176 4.643589 5.421237 6.263622 + 26 C 4.522935 2.889703 4.408918 5.743158 7.162658 + 27 C 4.700764 3.384726 3.745692 5.199675 7.131931 + 28 C 5.193350 4.144737 3.308053 4.206566 6.201360 + 29 N 5.488123 4.440424 3.630949 3.801006 5.195707 + 30 C 9.036217 8.363069 6.977155 5.189137 3.941300 + 31 H 9.321936 8.545524 8.195260 6.711082 4.620843 + 32 H 8.235717 7.276625 8.002168 7.189533 5.483519 + 33 H 6.259970 5.026023 6.341258 6.261281 5.658700 + 34 H 5.153073 3.571214 5.472516 6.169167 6.592017 + 35 H 4.574296 2.849941 5.114599 6.675470 8.074056 + 36 H 4.885629 3.703473 4.049282 5.814022 8.020235 + 37 C 5.942312 5.205552 3.388586 4.161230 6.606390 + 38 H 9.567789 8.775901 7.356101 5.714586 4.922075 + 39 H 8.669466 8.174285 6.359733 4.361170 3.309136 + 40 H 9.833981 9.212165 7.896474 5.982820 4.224987 + 41 H 5.806161 5.361072 2.799422 3.243900 5.904281 + 42 H 7.000229 6.174851 4.388742 4.736687 6.949226 + 43 H 5.957054 5.280460 3.637502 4.881175 7.528017 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.286855 0.000000 + 18 N 4.012625 1.975742 0.000000 + 19 C 4.538013 2.962239 1.343802 0.000000 + 20 C 5.904941 4.249280 2.378793 1.397280 0.000000 + 21 C 6.671012 4.721208 2.766486 2.410760 1.390958 + 22 C 6.302482 4.141683 2.393166 2.760464 2.398282 + 23 C 5.029909 2.802645 1.346882 2.335920 2.734923 + 24 C 5.014914 2.807100 2.375523 3.637064 4.206938 + 25 C 6.292752 4.154249 3.684705 4.852578 5.167591 + 26 C 6.640106 4.736756 4.762125 6.025310 6.483741 + 27 C 5.839506 4.261110 4.860577 6.198264 6.924157 + 28 C 4.453481 2.967539 3.934746 5.268888 6.199487 + 29 N 3.962054 1.978299 2.596373 3.935543 4.861388 + 30 C 4.015154 3.192458 2.421042 1.491591 2.532198 + 31 H 6.519180 5.108416 3.358222 2.154005 1.091042 + 32 H 7.738668 5.809828 3.858572 3.405440 2.160645 + 33 H 7.157593 4.948105 3.376818 3.849897 3.393297 + 34 H 7.167859 4.961609 4.100517 5.079382 5.096258 + 35 H 7.714541 5.828130 5.761993 6.982915 7.318281 + 36 H 6.439871 5.120778 5.904620 7.246591 8.008296 + 37 C 3.867905 3.188869 4.728999 5.976233 7.099667 + 38 H 3.955259 3.233968 2.765530 2.136109 3.207953 + 39 H 3.174718 2.832223 2.673013 2.141313 3.300724 + 40 H 4.913548 4.272599 3.345415 2.152649 2.652109 + 41 H 3.150929 2.925209 4.662969 5.824851 7.006033 + 42 H 3.620197 3.109328 4.717100 5.874182 7.072579 + 43 H 4.788686 4.282996 5.779052 7.048632 8.135729 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389948 0.000000 + 23 C 2.393502 1.393993 0.000000 + 24 C 3.779341 2.532296 1.475955 0.000000 + 25 C 4.414268 3.029594 2.532845 1.395220 0.000000 + 26 C 5.795397 4.414225 3.779103 2.394013 1.388713 + 27 C 6.486050 5.169061 4.207305 2.735086 2.397497 + 28 C 6.027416 4.853002 3.636815 2.334494 2.758577 + 29 N 4.762708 3.683702 2.374933 1.345180 2.392445 + 30 C 3.796803 4.250734 3.677045 4.783297 6.101853 + 31 H 2.164385 3.396034 3.825516 5.296123 6.247804 + 32 H 1.092169 2.158455 3.391048 4.683060 5.105958 + 33 H 2.159677 1.089708 2.164355 2.788255 2.747279 + 34 H 4.097968 2.745343 2.788045 2.165132 1.089584 + 35 H 6.492142 5.105788 4.682771 3.391814 2.157663 + 36 H 7.574628 6.249932 5.296711 3.825866 3.395434 + 37 C 7.155635 6.104933 4.784802 3.676386 4.249224 + 38 H 4.387222 4.718078 4.019881 4.965956 6.282231 + 39 H 4.462065 4.740215 3.976689 4.886609 6.256101 + 40 H 4.036952 4.793861 4.483844 5.718171 6.985349 + 41 H 7.181715 6.235645 4.896368 3.977723 4.728943 + 42 H 7.264773 6.317571 4.962541 4.022602 4.736119 + 43 H 8.108435 6.984041 5.718434 4.481716 4.789002 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391517 0.000000 + 28 C 2.409906 1.396407 0.000000 + 29 N 2.766514 2.378998 1.343859 0.000000 + 30 C 7.149878 7.094446 5.973602 4.728568 0.000000 + 31 H 7.571595 8.008037 7.248075 5.905651 2.750142 + 32 H 6.492803 7.321729 6.985806 5.762700 4.688948 + 33 H 4.100443 5.099807 5.080508 4.099479 5.339645 + 34 H 2.158252 3.392470 3.847892 3.375787 6.457548 + 35 H 1.092186 2.161033 3.404601 3.858673 8.167505 + 36 H 2.165164 1.091240 2.153795 3.358705 8.075916 + 37 C 3.795431 2.529956 1.491681 2.421858 6.354801 + 38 H 7.238077 7.088650 5.934639 4.776004 1.102342 + 39 H 7.189676 6.977737 5.763520 4.607791 1.102163 + 40 H 8.106342 8.131159 7.043407 5.775779 1.098590 + 41 H 4.446247 3.282494 2.141284 2.692636 6.069733 + 42 H 4.411824 3.232983 2.140961 2.748085 6.086964 + 43 H 4.031691 2.645776 2.151702 3.346709 7.452400 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505387 0.000000 + 33 H 4.309272 2.497522 0.000000 + 34 H 6.127347 4.587101 2.101691 0.000000 + 35 H 8.393526 7.067968 4.590047 2.496381 0.000000 + 36 H 9.089938 8.398064 6.131899 4.308626 2.506021 + 37 C 8.082076 8.174547 6.460917 5.338029 4.687152 + 38 H 3.448765 5.296124 5.781030 6.708427 8.263197 + 39 H 3.588262 5.396158 5.802692 6.733571 8.243449 + 40 H 2.411332 4.742844 5.870882 7.229924 9.095441 + 41 H 7.938055 8.219281 6.685574 5.791096 5.377469 + 42 H 8.002792 8.311621 6.776242 5.799564 5.323975 + 43 H 9.136824 9.097221 7.226451 5.865776 4.736618 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747343 0.000000 + 38 H 8.022801 6.204063 0.000000 + 39 H 7.904353 5.963441 1.764643 0.000000 + 40 H 9.131043 7.446224 1.790531 1.798140 0.000000 + 41 H 3.564061 1.100970 6.032171 5.508301 7.129817 + 42 H 3.479677 1.101360 5.755172 5.757567 7.179911 + 43 H 2.402839 1.097600 7.287641 7.047772 8.543640 + 41 42 43 + 41 H 0.000000 + 42 H 1.753924 0.000000 + 43 H 1.798356 1.789842 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1722456 0.1415707 0.1219780 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.7818616776 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3606.7100538151 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24477 LenP2D= 63669. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.25D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.007168 0.007084 -0.011226 + Rot= 0.999997 -0.002304 0.000626 0.000066 Ang= -0.27 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7810 S= 0.5154 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25774127 A.U. after 24 cycles + NFock= 24 Conv=0.38D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7809 S= 0.5153 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7809, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.99582258D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24477 LenP2D= 63669. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000171733 -0.000021926 0.000043135 + 2 6 0.000066378 -0.000072652 0.000077604 + 3 6 -0.000092240 -0.000074570 0.000064570 + 4 6 -0.000115441 0.000007230 0.000011750 + 5 6 -0.000019988 0.000069774 -0.000101203 + 6 6 0.000065892 0.000102171 -0.000125143 + 7 1 0.000073739 -0.000102560 0.000119916 + 8 1 -0.000084238 -0.000091042 0.000086308 + 9 6 -0.001801360 0.000294803 -0.000104013 + 10 1 -0.000052069 -0.000894771 0.001689930 + 11 1 0.000616993 -0.001266833 -0.001483729 + 12 1 0.000912344 0.001777164 -0.000047976 + 13 1 -0.000074033 0.000118913 -0.000141295 + 14 1 0.000059076 0.000093407 -0.000100716 + 15 53 0.000157508 0.000038978 -0.000005897 + 16 35 0.000023687 -0.000033234 -0.000016210 + 17 28 0.000016970 -0.000003359 -0.000009516 + 18 7 0.000023109 0.000013324 -0.000021716 + 19 6 -0.000011946 0.000019814 -0.000050831 + 20 6 0.000025309 -0.000020058 0.000016448 + 21 6 -0.000059831 -0.000001463 0.000014395 + 22 6 -0.000008556 -0.000010410 0.000032681 + 23 6 -0.000012744 0.000020127 -0.000011822 + 24 6 0.000007527 0.000004945 0.000000803 + 25 6 -0.000008093 0.000013406 0.000001818 + 26 6 -0.000001904 0.000003318 -0.000000490 + 27 6 0.000014365 0.000021948 -0.000015892 + 28 6 -0.000008583 0.000014925 0.000005508 + 29 7 0.000024074 0.000005890 0.000003054 + 30 6 -0.000490128 -0.000211885 0.000068451 + 31 1 -0.000007900 -0.000013829 0.000006702 + 32 1 -0.000018162 -0.000006958 0.000046487 + 33 1 -0.000033577 0.000010571 0.000019699 + 34 1 -0.000009706 0.000007591 0.000007583 + 35 1 -0.000010033 0.000017792 -0.000005972 + 36 1 0.000010842 0.000016445 -0.000019041 + 37 6 0.000164267 0.000161232 0.000233568 + 38 1 -0.000024651 -0.000205591 -0.000521822 + 39 1 0.000007494 0.000644618 0.000033783 + 40 1 0.000544403 -0.000318166 0.000451506 + 41 1 -0.000098666 0.000001016 -0.000000547 + 42 1 0.000056482 -0.000109868 -0.000224695 + 43 1 0.000001659 -0.000020232 -0.000027172 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001801360 RMS 0.000365972 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 53 Step number 1 out of a maximum of 40 + Point Number: 53 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.29222 + NET REACTION COORDINATE UP TO THIS POINT = 14.56335 + # OF POINTS ALONG THE PATH = 53 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.995324 -1.394712 -1.841028 + 2 6 0 0.008349 -0.711421 -2.529579 + 3 6 0 1.341164 -0.937279 -2.197994 + 4 6 0 1.699444 -1.845168 -1.192606 + 5 6 0 0.672116 -2.499759 -0.506425 + 6 6 0 -0.670880 -2.279721 -0.813300 + 7 1 0 -0.250094 -0.009688 -3.324586 + 8 1 0 2.123404 -0.402387 -2.744805 + 9 6 0 3.142516 -2.128443 -0.895642 + 10 1 0 3.262047 -2.625608 0.083141 + 11 1 0 3.580515 -2.794110 -1.667593 + 12 1 0 3.740544 -1.198692 -0.887039 + 13 1 0 0.921692 -3.202661 0.293317 + 14 1 0 -1.455780 -2.788920 -0.250591 + 15 53 0 -2.988084 -1.115806 -2.379900 + 16 35 0 -3.203980 -1.748816 2.194614 + 17 28 0 -1.739436 -0.138916 1.491322 + 18 7 0 -1.655976 1.418046 0.278004 + 19 6 0 -2.716410 2.016213 -0.290633 + 20 6 0 -2.536252 2.957479 -1.307443 + 21 6 0 -1.250022 3.280930 -1.726396 + 22 6 0 -0.163224 2.672880 -1.109047 + 23 6 0 -0.404400 1.744236 -0.097863 + 24 6 0 0.661036 1.047360 0.648918 + 25 6 0 2.021293 1.314273 0.490585 + 26 6 0 2.931811 0.614957 1.271846 + 27 6 0 2.462341 -0.335183 2.173528 + 28 6 0 1.089072 -0.563024 2.283921 + 29 7 0 0.220001 0.132469 1.530952 + 30 6 0 -4.066326 1.639669 0.219974 + 31 1 0 -3.409252 3.423677 -1.766653 + 32 1 0 -1.094519 4.005955 -2.528237 + 33 1 0 0.854881 2.910364 -1.416479 + 34 1 0 2.362469 2.062256 -0.224442 + 35 1 0 4.002765 0.807309 1.177713 + 36 1 0 3.152442 -0.904141 2.798710 + 37 6 0 0.521497 -1.566860 3.230023 + 38 1 0 -4.176113 1.959549 1.266806 + 39 1 0 -4.188394 0.546834 0.216571 + 40 1 0 -4.863260 2.099441 -0.375300 + 41 1 0 -0.144175 -2.264089 2.697802 + 42 1 0 -0.111999 -1.070549 3.981817 + 43 1 0 1.312501 -2.127943 3.744017 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395832 0.000000 + 3 C 2.407456 1.391889 0.000000 + 4 C 2.808048 2.435710 1.401225 0.000000 + 5 C 2.404714 2.780628 2.397994 1.398119 0.000000 + 6 C 1.394536 2.422092 2.787086 2.439497 1.395072 + 7 H 2.162083 1.091449 2.159106 3.422722 3.872075 + 8 H 3.395289 2.148321 1.094080 2.161176 3.393457 + 9 C 4.307416 3.807979 2.521877 1.500296 2.528288 + 10 H 4.831432 4.590966 3.426926 2.162948 2.659167 + 11 H 4.788183 4.223859 2.956999 2.159752 3.145432 + 12 H 4.834973 4.106660 2.746628 2.162728 3.354533 + 13 H 3.391027 3.874173 3.393309 2.157697 1.093594 + 14 H 2.164561 3.413716 3.878640 3.425420 2.162639 + 15 I 2.083090 3.027299 4.336744 4.890251 4.338468 + 16 Br 4.614105 5.806311 6.372749 5.960379 4.783686 + 17 Ni 3.638034 4.421556 4.872220 4.684086 3.921754 + 18 N 3.583067 3.897067 4.545434 4.906129 4.624342 + 19 C 4.123139 4.458383 5.368896 5.934946 5.650016 + 20 C 4.647660 4.629194 5.567456 6.404664 6.380964 + 21 C 4.683977 4.262331 4.972920 5.938111 6.212834 + 22 C 4.215862 3.674349 4.059832 4.887665 5.274196 + 23 C 3.638793 3.480496 3.827279 4.302144 4.397421 + 24 C 3.860969 3.690820 3.536421 3.582767 3.730549 + 25 C 4.677072 4.156534 3.572187 3.594271 4.166671 + 26 C 5.399180 4.975614 4.120605 3.693842 4.239095 + 27 C 5.403213 5.318162 4.552995 3.767350 3.882325 + 28 C 4.695916 4.935562 4.504573 3.755355 3.422109 + 29 N 3.896094 4.152693 4.038119 3.676625 3.359158 + 30 C 4.783958 5.448912 6.459735 6.883573 6.333668 + 31 H 5.389755 5.418587 6.463005 7.361320 7.302933 + 32 H 5.445118 4.844580 5.520613 6.620105 7.037972 + 33 H 4.705017 3.882388 3.956209 4.835131 5.489174 + 34 H 5.083184 4.306835 3.732986 4.079817 4.873273 + 35 H 6.240400 5.657377 4.639300 4.237846 4.986607 + 36 H 6.242739 6.189760 5.314967 4.350556 4.429665 + 37 C 5.295842 5.845350 5.525540 4.585266 3.854093 + 38 H 5.570200 6.249507 7.129992 7.419350 6.821664 + 39 H 4.266030 5.170802 6.213591 6.509538 5.781782 + 40 H 5.414647 6.022826 7.144141 7.700456 7.197932 + 41 H 4.699069 5.455231 5.285402 4.325471 3.314957 + 42 H 5.898379 6.522402 6.349764 5.536787 4.775122 + 43 H 6.087397 6.562419 6.060197 4.959832 4.314463 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411257 0.000000 + 8 H 3.881123 2.474642 0.000000 + 9 C 3.817283 4.679605 2.727135 0.000000 + 10 H 4.048599 5.548944 3.773129 1.104299 0.000000 + 11 H 4.366780 5.017190 3.000649 1.109444 1.787425 + 12 H 4.542546 4.824994 2.588540 1.105508 1.790613 + 13 H 2.147721 4.965621 4.303003 2.738545 2.419592 + 14 H 1.091784 4.315931 4.972645 4.690058 4.732435 + 15 I 3.029583 3.100406 5.173919 6.388483 6.885508 + 16 Br 3.968124 6.497045 7.388624 7.069074 6.858323 + 17 Ni 3.322069 5.042600 5.738965 5.786991 5.760333 + 18 N 3.979302 4.122328 5.170596 6.081163 6.369934 + 19 C 4.786693 4.403619 5.941076 7.202168 7.578137 + 20 C 5.581403 4.254346 5.921748 7.634434 8.168528 + 21 C 5.664803 3.792391 5.097449 7.017539 7.649861 + 22 C 4.987328 3.480278 4.166730 5.833194 6.420885 + 23 C 4.095741 3.675840 4.243122 5.311752 5.707112 + 24 C 3.870600 4.211443 3.969590 4.316147 4.536083 + 25 C 4.675971 4.633315 3.664028 3.876991 4.150679 + 26 C 5.070145 5.625113 4.221611 3.502662 3.467468 + 27 C 4.745466 6.139423 4.930456 3.619147 3.202389 + 28 C 3.954397 5.792660 5.136510 4.095947 3.717459 + 29 N 3.479633 4.880313 4.710745 4.420540 4.353986 + 30 C 5.287563 5.463324 7.160493 8.210400 8.480351 + 31 H 6.398149 4.918885 6.797487 8.631938 9.193574 + 32 H 6.529181 4.180025 5.462180 7.632082 8.353238 + 33 H 5.443230 3.659036 3.787865 5.558248 6.220152 + 34 H 5.329233 4.552948 3.533250 4.315199 4.783295 + 35 H 5.944480 6.246999 4.514589 3.695601 3.678541 + 36 H 5.436601 7.062015 5.660498 3.891946 3.217106 + 37 C 4.275324 6.781080 6.294496 4.919982 4.305163 + 38 H 5.880894 6.353928 7.832987 8.657377 8.817650 + 39 H 4.628493 5.325384 7.036303 7.882662 8.098843 + 40 H 6.078237 5.867539 7.790197 9.068528 9.410466 + 41 H 3.550422 6.431384 6.183027 4.871711 4.309233 + 42 H 4.976705 7.384310 7.119755 5.958239 5.385357 + 43 H 4.972521 7.542802 6.763129 4.987523 4.177369 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.783320 0.000000 + 13 H 3.328877 3.654457 0.000000 + 14 H 5.231844 5.471351 2.473741 0.000000 + 15 I 6.816933 6.892746 5.175656 3.111467 0.000000 + 16 Br 7.876463 7.617457 4.769672 3.180732 4.623148 + 17 Ni 6.732806 6.067117 4.231236 3.183905 4.183276 + 18 N 6.996316 6.109589 5.291082 4.244769 3.906325 + 19 C 8.042791 7.237650 6.388540 4.967907 3.774703 + 20 C 8.403887 7.539805 7.243420 5.941840 4.236268 + 21 C 7.761678 6.758497 7.129694 6.250073 4.772757 + 22 C 6.649476 5.502523 6.137235 5.677932 4.893776 + 23 C 6.240207 5.144336 5.136471 4.655989 4.479169 + 24 C 5.352240 4.109414 4.272829 4.472927 5.212399 + 25 C 4.895683 3.341956 4.653035 5.429141 6.264090 + 26 C 4.547841 2.933284 4.424060 5.758051 7.167701 + 27 C 4.695833 3.427320 3.759152 5.220044 7.144943 + 28 C 5.176823 4.182029 3.310318 4.225475 6.219325 + 29 N 5.485309 4.473578 3.625908 3.810073 5.210064 + 30 C 9.038555 8.380274 6.952256 5.162246 3.938856 + 31 H 9.355615 8.559182 8.179787 6.686618 4.600039 + 32 H 8.296839 7.291072 7.999402 7.175550 5.462602 + 33 H 6.327177 5.048931 6.347988 6.259416 5.648593 + 34 H 5.210625 3.601654 5.482998 6.173623 6.585932 + 35 H 4.609152 2.890675 5.133715 6.690937 8.076320 + 36 H 4.868582 3.743977 4.066501 5.838351 8.035475 + 37 C 5.903421 5.239085 3.385298 4.185419 6.632635 + 38 H 9.558935 8.791302 7.320090 5.678967 4.916064 + 39 H 8.664175 8.193465 6.338579 4.337358 3.308591 + 40 H 9.844501 9.228489 7.875596 5.960080 4.227590 + 41 H 5.762891 5.392327 2.792586 3.269370 5.932068 + 42 H 6.965713 6.210014 4.383999 4.761494 6.981787 + 43 H 5.905353 5.310892 3.635255 4.904810 7.551278 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.287201 0.000000 + 18 N 4.012322 1.975661 0.000000 + 19 C 4.537579 2.962166 1.343753 0.000000 + 20 C 5.904192 4.249196 2.378735 1.397262 0.000000 + 21 C 6.670129 4.721078 2.766361 2.410646 1.390873 + 22 C 6.301727 4.141565 2.393078 2.760393 2.398253 + 23 C 5.029365 2.802515 1.346892 2.335920 2.734928 + 24 C 5.014591 2.806984 2.375612 3.637111 4.206965 + 25 C 6.292036 4.154072 3.684870 4.852716 5.167615 + 26 C 6.639793 4.736775 4.762401 6.025551 6.483814 + 27 C 5.840034 4.261321 4.860798 6.198437 6.924212 + 28 C 4.454703 2.967918 3.934925 5.269012 6.199582 + 29 N 3.962742 1.978538 2.596512 3.935629 4.861491 + 30 C 4.015554 3.192822 2.421213 1.491569 2.531947 + 31 H 6.518317 5.108303 3.358147 2.153977 1.091029 + 32 H 7.737735 5.809710 3.858432 3.405360 2.160610 + 33 H 7.156976 4.948120 3.376786 3.849825 3.393212 + 34 H 7.166691 4.961313 4.100653 5.079519 5.096251 + 35 H 7.713951 5.828084 5.762276 6.983180 7.318331 + 36 H 6.440692 5.121065 5.904862 7.246788 8.008360 + 37 C 3.870964 3.189659 4.729215 5.976410 7.099864 + 38 H 3.944343 3.223563 2.760805 2.135313 3.211194 + 39 H 3.186178 2.844756 2.678792 2.140810 3.295968 + 40 H 4.915969 4.272330 3.343318 2.150130 2.649545 + 41 H 3.143424 2.918358 4.658228 5.819633 7.002056 + 42 H 3.635173 3.117540 4.721780 5.879191 7.076601 + 43 H 4.789883 4.283127 5.779198 7.048727 8.135825 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389955 0.000000 + 23 C 2.393454 1.393929 0.000000 + 24 C 3.779299 2.532225 1.475966 0.000000 + 25 C 4.414096 3.029315 2.532810 1.395210 0.000000 + 26 C 5.795221 4.413948 3.779111 2.394040 1.388688 + 27 C 6.485932 5.168881 4.207304 2.735061 2.397400 + 28 C 6.027436 4.852994 3.636868 2.334478 2.758502 + 29 N 4.762782 3.683768 2.375018 1.345185 2.392421 + 30 C 3.796533 4.250650 3.677181 4.783595 6.102313 + 31 H 2.164318 3.396003 3.825508 5.296142 6.247842 + 32 H 1.092151 2.158356 3.390922 4.682903 5.105558 + 33 H 2.159625 1.089702 2.164345 2.788230 2.746802 + 34 H 4.097697 2.744906 2.787961 2.165097 1.089561 + 35 H 6.491873 5.105398 4.682738 3.391813 2.157635 + 36 H 7.574502 6.249742 5.296713 3.825841 3.395335 + 37 C 7.155797 6.105061 4.784921 3.676373 4.249099 + 38 H 4.389455 4.717711 4.016777 4.961037 6.279072 + 39 H 4.459196 4.741237 3.981363 4.894325 6.262927 + 40 H 4.034460 4.791404 4.481582 5.716096 6.983074 + 41 H 7.179391 6.234270 4.893887 3.976428 4.729242 + 42 H 7.267335 6.319239 4.965109 4.023846 4.735717 + 43 H 8.108504 6.984116 5.718528 4.481806 4.789160 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391474 0.000000 + 28 C 2.409901 1.396412 0.000000 + 29 N 2.766559 2.379011 1.343860 0.000000 + 30 C 7.150552 7.095062 5.974100 4.728944 0.000000 + 31 H 7.571688 8.008099 7.248162 5.905737 2.749749 + 32 H 6.492367 7.321430 6.985737 5.762715 4.688669 + 33 H 4.099954 5.099574 5.080574 4.099650 5.339562 + 34 H 2.158171 3.392337 3.847795 3.375746 6.457979 + 35 H 1.092155 2.160982 3.404573 3.858691 8.168251 + 36 H 2.165098 1.091240 2.153802 3.358717 8.076600 + 37 C 3.795313 2.529839 1.491622 2.421871 6.355340 + 38 H 7.233985 7.082161 5.926219 4.767998 1.100107 + 39 H 7.198303 6.988555 5.775584 4.618792 1.099637 + 40 H 8.104315 8.129474 7.042048 5.774281 1.095831 + 41 H 4.447914 3.284732 2.141452 2.690288 6.063186 + 42 H 4.410176 3.230774 2.140795 2.750312 6.093722 + 43 H 4.032033 2.646234 2.151922 3.346740 7.452889 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505403 0.000000 + 33 H 4.309169 2.497296 0.000000 + 34 H 6.127368 4.586524 2.100729 0.000000 + 35 H 8.393609 7.067369 4.589319 2.496298 0.000000 + 36 H 9.090015 8.397743 6.131644 4.308482 2.505941 + 37 C 8.082266 8.174677 6.461166 5.337883 4.686991 + 38 H 3.454507 5.299656 5.780568 6.707266 8.260123 + 39 H 3.580010 5.391805 5.804114 6.738308 8.251468 + 40 H 2.409067 4.740606 5.868456 7.227399 9.093286 + 41 H 7.933648 8.217548 6.685834 5.791376 5.379708 + 42 H 8.007175 8.313667 6.776734 5.799145 5.321713 + 43 H 9.136898 9.097231 7.226664 5.865907 4.736997 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747199 0.000000 + 38 H 8.015932 6.193329 0.000000 + 39 H 7.915847 5.977597 1.760372 0.000000 + 40 H 9.129476 7.445517 1.785568 1.793418 0.000000 + 41 H 3.567538 1.101139 6.011937 5.514843 7.124192 + 42 H 3.476207 1.101288 5.750635 5.780138 7.183856 + 43 H 2.403473 1.097583 7.277983 7.060959 8.542808 + 41 42 43 + 41 H 0.000000 + 42 H 1.753359 0.000000 + 43 H 1.798612 1.789924 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1723697 0.1414235 0.1218066 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.7070387988 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3606.6352228052 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24482 LenP2D= 63674. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.005743 0.004770 -0.007765 + Rot= 0.999998 -0.001857 0.000605 -0.000218 Ang= -0.23 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7809 S= 0.5153 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25776455 A.U. after 23 cycles + NFock= 23 Conv=0.47D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7808 S= 0.5153 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7808, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.99637901D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24482 LenP2D= 63674. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000057644 0.000025560 -0.000050464 + 2 6 -0.000009901 -0.000018649 0.000039833 + 3 6 -0.000015783 -0.000023142 0.000062470 + 4 6 0.000011302 -0.000143365 -0.000189374 + 5 6 -0.000079069 0.000036783 -0.000009637 + 6 6 0.000033515 0.000037735 -0.000029839 + 7 1 0.000058676 -0.000020913 0.000012214 + 8 1 -0.000020490 -0.000037295 0.000058201 + 9 6 0.002966116 -0.001049614 0.000037559 + 10 1 0.000040162 0.001777828 -0.003094043 + 11 1 -0.001607884 0.002470541 0.003133614 + 12 1 -0.001549622 -0.003179372 0.000139015 + 13 1 -0.000072593 0.000035156 -0.000023167 + 14 1 0.000023022 0.000046524 -0.000067098 + 15 53 0.000082034 0.000013788 -0.000040485 + 16 35 0.000026345 0.000007495 -0.000008618 + 17 28 0.000003846 -0.000014348 -0.000006934 + 18 7 0.000016835 -0.000005060 0.000006198 + 19 6 0.000005498 -0.000006574 0.000040227 + 20 6 -0.000010002 -0.000015471 0.000038506 + 21 6 -0.000002998 0.000010539 -0.000008891 + 22 6 -0.000009754 0.000010738 -0.000007104 + 23 6 -0.000021707 -0.000010957 0.000014061 + 24 6 -0.000002492 -0.000002829 0.000003335 + 25 6 0.000003848 0.000002870 -0.000002449 + 26 6 0.000001495 0.000020656 -0.000017111 + 27 6 0.000003228 0.000010414 0.000003553 + 28 6 0.000012696 0.000014183 -0.000004428 + 29 7 0.000009741 0.000001692 -0.000009898 + 30 6 0.000763136 0.000323415 -0.000185089 + 31 1 -0.000010526 0.000002866 0.000014647 + 32 1 -0.000028035 -0.000003980 0.000031711 + 33 1 -0.000034908 0.000003405 0.000012624 + 34 1 -0.000003023 0.000007058 -0.000008550 + 35 1 0.000001625 0.000007496 -0.000019362 + 36 1 0.000013322 0.000014726 -0.000011751 + 37 6 -0.000015360 0.000021850 0.000115584 + 38 1 0.000023264 0.000242177 0.000861328 + 39 1 0.000020897 -0.001010963 -0.000042740 + 40 1 -0.000774534 0.000403943 -0.000660384 + 41 1 0.000002898 0.000032707 0.000006240 + 42 1 0.000082333 -0.000048952 -0.000132074 + 43 1 0.000005202 0.000009340 -0.000001431 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003179372 RMS 0.000668139 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 54 Step number 1 out of a maximum of 40 + Point Number: 54 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.29027 + NET REACTION COORDINATE UP TO THIS POINT = 14.85362 + # OF POINTS ALONG THE PATH = 54 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.994533 -1.381631 -1.859360 + 2 6 0 0.021915 -0.706395 -2.537581 + 3 6 0 1.349538 -0.943912 -2.192153 + 4 6 0 1.690003 -1.855588 -1.183502 + 5 6 0 0.650042 -2.500555 -0.506859 + 6 6 0 -0.688131 -2.268890 -0.827639 + 7 1 0 -0.222129 -0.002389 -3.335561 + 8 1 0 2.142089 -0.415439 -2.730798 + 9 6 0 3.128301 -2.149945 -0.874026 + 10 1 0 3.240402 -2.654804 0.091838 + 11 1 0 3.567608 -2.800281 -1.642768 + 12 1 0 3.728473 -1.231909 -0.846551 + 13 1 0 0.884783 -3.205089 0.296329 + 14 1 0 -1.482788 -2.771396 -0.272341 + 15 53 0 -2.979800 -1.087500 -2.419386 + 16 35 0 -3.189589 -1.761190 2.188276 + 17 28 0 -1.730559 -0.143967 1.489940 + 18 7 0 -1.654782 1.415134 0.279051 + 19 6 0 -2.718252 2.010906 -0.286421 + 20 6 0 -2.543059 2.956231 -1.300353 + 21 6 0 -1.258697 3.285438 -1.720441 + 22 6 0 -0.168750 2.679172 -1.106802 + 23 6 0 -0.404960 1.746781 -0.097867 + 24 6 0 0.664172 1.052118 0.645812 + 25 6 0 2.023471 1.321721 0.483380 + 26 6 0 2.937625 0.624995 1.262711 + 27 6 0 2.472718 -0.324900 2.167148 + 28 6 0 1.100288 -0.555801 2.281274 + 29 7 0 0.227680 0.136535 1.529368 + 30 6 0 -4.066113 1.625009 0.222809 + 31 1 0 -3.418477 3.420552 -1.756937 + 32 1 0 -1.107178 4.013442 -2.520319 + 33 1 0 0.847997 2.921420 -1.414937 + 34 1 0 2.361135 2.069576 -0.233470 + 35 1 0 4.007955 0.819202 1.164944 + 36 1 0 3.165831 -0.891488 2.791183 + 37 6 0 0.536787 -1.558871 3.230674 + 38 1 0 -4.175361 1.932762 1.274009 + 39 1 0 -4.183098 0.530695 0.207323 + 40 1 0 -4.866385 2.087596 -0.367425 + 41 1 0 -0.129162 -2.257998 2.701241 + 42 1 0 -0.096417 -1.061767 3.981514 + 43 1 0 1.329407 -2.117579 3.744674 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396099 0.000000 + 3 C 2.407699 1.392234 0.000000 + 4 C 2.808585 2.436533 1.401588 0.000000 + 5 C 2.405385 2.781616 2.398468 1.398337 0.000000 + 6 C 1.394832 2.422696 2.787393 2.439872 1.395448 + 7 H 2.162889 1.091767 2.159625 3.423734 3.873380 + 8 H 3.395780 2.148750 1.094330 2.161605 3.394085 + 9 C 4.308010 3.808003 2.521106 1.500375 2.529725 + 10 H 4.833509 4.590076 3.423322 2.160781 2.663117 + 11 H 4.782531 4.213904 2.944107 2.151458 3.145205 + 12 H 4.832699 4.107836 2.748258 2.158210 3.346877 + 13 H 3.391728 3.875443 3.394328 2.158571 1.093883 + 14 H 2.165287 3.414626 3.879104 3.425714 2.162711 + 15 I 2.083609 3.028118 4.337674 4.891260 4.339382 + 16 Br 4.620139 5.810341 6.360799 5.931965 4.749019 + 17 Ni 3.645731 4.428139 4.866695 4.666603 3.899741 + 18 N 3.581986 3.904563 4.549493 4.901456 4.611127 + 19 C 4.117602 4.467656 5.376772 5.931883 5.634473 + 20 C 4.639771 4.639467 5.582001 6.409842 6.371974 + 21 C 4.676603 4.271114 4.991272 5.950906 6.212390 + 22 C 4.211696 3.680427 4.075527 4.901520 5.278251 + 23 C 3.638325 3.486043 3.834595 4.306336 4.395471 + 24 C 3.866564 3.693081 3.536652 3.585174 3.735015 + 25 C 4.680265 4.152792 3.570120 3.603469 4.180511 + 26 C 5.407008 4.971537 4.113341 3.700515 4.258342 + 27 C 5.417681 5.318500 4.544031 3.765967 3.899479 + 28 C 4.713291 4.940337 4.497144 3.747250 3.429063 + 29 N 3.909234 4.158478 4.034310 3.669688 3.358401 + 30 C 4.775972 5.455929 6.462249 6.872054 6.308313 + 31 H 5.380238 5.429309 6.478574 7.366346 7.292123 + 32 H 5.436577 4.853041 5.542427 6.637531 7.040881 + 33 H 4.701986 3.886358 3.974468 4.856165 5.501056 + 34 H 5.080831 4.299638 3.733748 4.093884 4.887604 + 35 H 6.246196 5.650190 4.630967 4.247658 5.009121 + 36 H 6.259106 6.189846 5.304273 4.348066 4.449199 + 37 C 5.318345 5.853595 5.517771 4.571968 3.856002 + 38 H 5.560653 6.253837 7.128396 7.402259 6.790457 + 39 H 4.253835 5.171752 6.208221 6.490150 5.749589 + 40 H 5.408571 6.034189 7.152438 7.694212 7.176458 + 41 H 4.723978 5.465853 5.278133 4.308425 3.310272 + 42 H 5.918169 6.529846 6.341833 5.522575 4.772086 + 43 H 6.111261 6.570213 6.051761 4.948291 4.322469 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.412310 0.000000 + 8 H 3.881679 2.475050 0.000000 + 9 C 3.818567 4.679373 2.725569 0.000000 + 10 H 4.053114 5.547205 3.766738 1.095601 0.000000 + 11 H 4.365561 5.005582 2.983853 1.098586 1.771181 + 12 H 4.536747 4.828472 2.594922 1.097156 1.772969 + 13 H 2.147983 4.967209 4.304237 2.741612 2.427668 + 14 H 1.091947 4.317404 4.973356 4.691521 4.738643 + 15 I 3.030030 3.101869 5.175170 6.389509 6.888656 + 16 Br 3.951050 6.512448 7.378015 7.031682 6.821904 + 17 Ni 3.312571 5.057753 5.734608 5.763749 5.741902 + 18 N 3.966259 4.138513 5.179422 6.075958 6.368851 + 19 C 4.767699 4.425070 5.956932 7.200010 7.577432 + 20 C 5.564720 4.275772 5.946843 7.643240 8.177428 + 21 C 5.654485 3.806953 5.126661 7.036019 7.668945 + 22 C 4.983072 3.487261 4.189744 5.851932 6.442853 + 23 C 4.091254 3.684519 4.253819 5.317032 5.718269 + 24 C 3.876709 4.212938 3.967298 4.316833 4.548090 + 25 C 4.686580 4.623883 3.655507 3.887887 4.176958 + 26 C 5.088245 5.614424 4.202795 3.507462 3.495668 + 27 C 4.768523 6.135635 4.909927 3.606843 3.213208 + 28 C 3.974727 5.796886 5.121124 4.075543 3.712079 + 29 N 3.490023 4.887654 4.703047 4.406575 4.351386 + 30 C 5.260860 5.485128 7.171400 8.198348 8.468713 + 31 H 6.378725 4.942188 6.825184 8.641197 9.201554 + 32 H 6.519851 4.192234 5.497001 7.657473 8.377966 + 33 H 5.444623 3.658227 3.813239 5.586691 6.252060 + 34 H 5.336041 4.537539 3.529862 4.336267 4.816503 + 35 H 5.963214 6.230824 4.492505 3.707698 3.716102 + 36 H 5.463161 7.057320 5.636217 3.875420 3.225106 + 37 C 4.298192 6.790732 6.278820 4.890182 4.285194 + 38 H 5.850775 6.373460 7.839814 8.638636 8.799819 + 39 H 4.596043 5.340925 7.038161 7.862042 8.078928 + 40 H 6.053806 5.894658 7.808292 9.062472 9.403259 + 41 H 3.572892 6.445106 6.169331 4.837900 4.280234 + 42 H 4.993518 7.394435 7.105193 5.929520 5.366722 + 43 H 4.999940 7.550564 6.744587 4.956759 4.157369 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.766247 0.000000 + 13 H 3.334894 3.645022 0.000000 + 14 H 5.233106 5.464154 2.473230 0.000000 + 15 I 6.812143 6.891704 5.176319 3.112290 0.000000 + 16 Br 7.836856 7.572971 4.718560 3.160431 4.661375 + 17 Ni 6.703763 6.036873 4.199427 3.173391 4.211138 + 18 N 6.981151 6.103544 5.272205 4.226187 3.911574 + 19 C 8.031141 7.238083 6.366165 4.939330 3.770685 + 20 C 8.402078 7.555035 7.229201 5.914955 4.218381 + 21 C 7.767575 6.785423 7.126626 6.231569 4.751137 + 22 C 6.653723 5.527444 6.140296 5.668485 4.879826 + 23 C 6.232478 5.149600 5.132235 4.648234 4.477990 + 24 C 5.339336 4.102910 4.277221 4.480145 5.220338 + 25 C 4.888329 3.346158 4.671574 5.442295 6.266028 + 26 C 4.535548 2.919335 4.451696 5.782034 7.176795 + 27 C 4.673516 3.388505 3.783779 5.251902 7.165738 + 28 C 5.150093 4.140985 3.317405 4.254656 6.247081 + 29 N 5.462825 4.446705 3.621963 3.824646 5.232480 + 30 C 9.018717 8.370249 6.917124 5.123194 3.939413 + 31 H 9.355062 8.576310 8.162908 6.655159 4.577533 + 32 H 8.309665 7.327941 8.000537 7.157410 5.434750 + 33 H 6.339247 5.086290 6.361124 6.256696 5.633151 + 34 H 5.211257 3.625642 5.502943 6.181607 6.578065 + 35 H 4.601935 2.886395 5.167554 6.716133 8.081562 + 36 H 4.844052 3.696696 4.096367 5.876129 8.059604 + 37 C 5.871746 5.188210 3.382531 4.221376 6.671713 + 38 H 9.532200 8.773967 7.277253 5.636510 4.918588 + 39 H 8.636647 8.173761 6.296619 4.292500 3.311507 + 40 H 9.831077 9.226064 7.844043 5.921788 4.225042 + 41 H 5.729799 5.340509 2.776449 3.307276 5.976372 + 42 H 6.933978 6.161894 4.374605 4.789587 7.020404 + 43 H 5.873683 5.255404 3.643000 4.946952 7.591176 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.287324 0.000000 + 18 N 4.011210 1.975548 0.000000 + 19 C 4.535966 2.962174 1.343753 0.000000 + 20 C 5.902761 4.249367 2.378767 1.397279 0.000000 + 21 C 6.668948 4.721231 2.766385 2.410632 1.390840 + 22 C 6.300779 4.141550 2.393047 2.760356 2.398242 + 23 C 5.028565 2.802369 1.346890 2.335944 2.734997 + 24 C 5.014515 2.806761 2.375676 3.637186 4.207081 + 25 C 6.291820 4.153811 3.685108 4.852989 5.167835 + 26 C 6.640279 4.736548 4.762574 6.025737 6.483969 + 27 C 5.841668 4.261324 4.860955 6.198561 6.924406 + 28 C 4.456978 2.968083 3.934958 5.268993 6.199709 + 29 N 3.963993 1.978619 2.596492 3.935590 4.861584 + 30 C 4.012193 3.192132 2.421100 1.491630 2.532167 + 31 H 6.516713 5.108530 3.358210 2.154028 1.091064 + 32 H 7.736516 5.809891 3.858439 3.405291 2.160502 + 33 H 7.156262 4.948117 3.376743 3.849768 3.393170 + 34 H 7.165902 4.961035 4.101043 5.080001 5.096617 + 35 H 7.714290 5.827853 5.762511 6.983443 7.318495 + 36 H 6.442921 5.121196 5.905050 7.246928 8.008559 + 37 C 3.874713 3.189509 4.728611 5.975663 7.099423 + 38 H 3.931019 3.215040 2.758840 2.136402 3.215468 + 39 H 3.188098 2.848723 2.679508 2.140230 3.293333 + 40 H 4.914916 4.273533 3.344328 2.151028 2.650043 + 41 H 3.142636 2.915622 4.656868 5.818337 7.001988 + 42 H 3.643159 3.117807 4.719298 5.876275 7.073082 + 43 H 4.792777 4.282798 5.778926 7.048238 8.135836 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389998 0.000000 + 23 C 2.393549 1.393951 0.000000 + 24 C 3.779457 2.532335 1.476027 0.000000 + 25 C 4.414254 3.029387 2.532943 1.395265 0.000000 + 26 C 5.795366 4.414046 3.779213 2.394074 1.388690 + 27 C 6.486243 5.169193 4.207515 2.735230 2.397553 + 28 C 6.027740 4.853305 3.637027 2.334596 2.758582 + 29 N 4.762999 3.683959 2.375083 1.345173 2.392409 + 30 C 3.796687 4.250713 3.677187 4.783589 6.102697 + 31 H 2.164310 3.396034 3.825613 5.296292 6.248113 + 32 H 1.092132 2.158461 3.391038 4.683108 5.105736 + 33 H 2.159630 1.089681 2.164337 2.788327 2.746705 + 34 H 4.097875 2.744929 2.788165 2.165188 1.089577 + 35 H 6.491948 5.105408 4.682832 3.391849 2.157599 + 36 H 7.574820 6.250067 5.296944 3.826032 3.395472 + 37 C 7.155742 6.105121 4.784706 3.676276 4.249195 + 38 H 4.393562 4.719992 4.016535 4.958955 6.278852 + 39 H 4.456120 4.738974 3.980745 4.894914 6.262861 + 40 H 4.034959 4.792121 4.482536 5.717160 6.984307 + 41 H 7.180306 6.235255 4.893804 3.976309 4.729389 + 42 H 7.263703 6.315918 4.962307 4.021681 4.734119 + 43 H 8.109152 6.984992 5.718953 4.482462 4.790255 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391563 0.000000 + 28 C 2.409887 1.396389 0.000000 + 29 N 2.766497 2.379051 1.343926 0.000000 + 30 C 7.150788 7.094991 5.973685 4.728562 0.000000 + 31 H 7.571886 8.008311 7.248295 5.905847 2.750055 + 32 H 6.492559 7.321832 6.986142 5.763004 4.688780 + 33 H 4.099990 5.099966 5.081013 4.099916 5.339604 + 34 H 2.158173 3.392482 3.847892 3.375778 6.458741 + 35 H 1.092191 2.161096 3.404607 3.858669 8.168691 + 36 H 2.165185 1.091259 2.153870 3.358830 8.076528 + 37 C 3.795547 2.530138 1.491659 2.421651 6.353820 + 38 H 7.232217 7.077548 5.919460 4.762185 1.100758 + 39 H 7.199128 6.990911 5.778920 4.621485 1.100658 + 40 H 8.105500 8.130598 7.043035 5.775289 1.096722 + 41 H 4.448168 3.285102 2.141354 2.689686 6.059698 + 42 H 4.409362 3.230379 2.139842 2.748452 6.091397 + 43 H 4.033388 2.647535 2.152484 3.347000 7.451317 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505270 0.000000 + 33 H 4.309165 2.497417 0.000000 + 34 H 6.127806 4.586664 2.100259 0.000000 + 35 H 8.393826 7.067455 4.589166 2.496200 0.000000 + 36 H 9.090226 8.398154 6.132053 4.308591 2.506050 + 37 C 8.081773 8.174792 6.461546 5.337993 4.687375 + 38 H 3.460206 5.304706 5.782906 6.709470 8.259454 + 39 H 3.576904 5.388028 5.801656 6.737168 8.251886 + 40 H 2.409140 4.740831 5.869132 7.228784 9.094553 + 41 H 7.933529 8.219012 6.687610 5.791545 5.380065 + 42 H 8.003568 8.309827 6.773433 5.797496 5.321370 + 43 H 9.136795 9.098159 7.228060 5.867056 4.738597 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747803 0.000000 + 38 H 8.010699 6.182587 0.000000 + 39 H 7.918692 5.981995 1.761724 0.000000 + 40 H 9.130621 7.445624 1.787678 1.794758 0.000000 + 41 H 3.568251 1.101165 5.997598 5.516415 7.123354 + 42 H 3.476800 1.100827 5.738952 5.786313 7.182225 + 43 H 2.405180 1.097541 7.267181 7.064978 8.542874 + 41 42 43 + 41 H 0.000000 + 42 H 1.752466 0.000000 + 43 H 1.798859 1.789918 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1723525 0.1411212 0.1214461 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3605.9406045133 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3605.8688098458 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24488 LenP2D= 63684. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.25D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.007956 0.007150 -0.011100 + Rot= 0.999998 -0.001983 0.000715 -0.000005 Ang= -0.24 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7808 S= 0.5153 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25784494 A.U. after 24 cycles + NFock= 24 Conv=0.33D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7807 S= 0.5153 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7807, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.99717712D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24488 LenP2D= 63684. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000243556 -0.000040283 0.000076905 + 2 6 0.000089403 -0.000115480 0.000116309 + 3 6 -0.000153946 -0.000098398 0.000065920 + 4 6 -0.000228425 0.000125991 0.000012534 + 5 6 -0.000032263 0.000082820 -0.000124270 + 6 6 0.000130823 0.000119401 -0.000148019 + 7 1 0.000084551 -0.000162870 0.000184184 + 8 1 -0.000148474 -0.000134061 0.000124664 + 9 6 -0.001992526 0.000914057 -0.000176227 + 10 1 -0.000155795 -0.001006695 0.002004489 + 11 1 0.000910819 -0.001777045 -0.001797460 + 12 1 0.000977195 0.001778182 -0.000035306 + 13 1 -0.000081920 0.000152948 -0.000215983 + 14 1 0.000116719 0.000108038 -0.000123666 + 15 53 0.000221439 0.000016898 0.000009738 + 16 35 0.000008065 0.000002358 0.000006546 + 17 28 0.000012290 -0.000001470 -0.000002395 + 18 7 0.000003991 0.000022419 -0.000018362 + 19 6 -0.000029602 -0.000009107 0.000020950 + 20 6 -0.000038321 -0.000020618 0.000035573 + 21 6 -0.000004787 -0.000009974 0.000027673 + 22 6 -0.000022428 0.000002222 0.000003203 + 23 6 -0.000017247 0.000010557 -0.000004526 + 24 6 0.000005477 0.000002735 -0.000003016 + 25 6 -0.000010437 0.000002726 0.000003320 + 26 6 -0.000009123 -0.000000661 0.000001185 + 27 6 0.000003988 0.000018967 -0.000026848 + 28 6 0.000007977 0.000018885 -0.000020645 + 29 7 0.000028224 0.000000481 0.000002998 + 30 6 0.000401717 -0.000019910 -0.000151183 + 31 1 0.000011267 -0.000008927 0.000031420 + 32 1 -0.000010570 0.000003332 0.000029219 + 33 1 -0.000024877 0.000004679 -0.000001053 + 34 1 -0.000007195 -0.000002785 0.000003661 + 35 1 -0.000014021 0.000017904 0.000000358 + 36 1 -0.000002727 0.000021773 -0.000017592 + 37 6 0.000010409 -0.000044302 -0.000161037 + 38 1 0.000028852 0.000124887 0.000400095 + 39 1 -0.000015824 -0.000357902 0.000011721 + 40 1 -0.000337348 0.000185211 -0.000281562 + 41 1 0.000053590 -0.000017037 -0.000007400 + 42 1 -0.000033085 0.000069505 0.000148102 + 43 1 0.000020590 0.000020549 -0.000004217 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002004489 RMS 0.000418512 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 55 Step number 1 out of a maximum of 40 + Point Number: 55 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27825 + NET REACTION COORDINATE UP TO THIS POINT = 15.13187 + # OF POINTS ALONG THE PATH = 55 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.990936 -1.369177 -1.875193 + 2 6 0 0.034605 -0.700190 -2.544944 + 3 6 0 1.357850 -0.945819 -2.189582 + 4 6 0 1.684499 -1.859502 -1.178929 + 5 6 0 0.635378 -2.498874 -0.511516 + 6 6 0 -0.698323 -2.259174 -0.842261 + 7 1 0 -0.198994 0.005649 -3.343928 + 8 1 0 2.157546 -0.421997 -2.721461 + 9 6 0 3.117228 -2.167116 -0.856434 + 10 1 0 3.213539 -2.635848 0.136870 + 11 1 0 3.547483 -2.866861 -1.599682 + 12 1 0 3.737219 -1.255061 -0.867814 + 13 1 0 0.859511 -3.205325 0.292521 + 14 1 0 -1.499848 -2.757166 -0.293255 + 15 53 0 -2.969761 -1.060909 -2.449128 + 16 35 0 -3.179973 -1.770357 2.184380 + 17 28 0 -1.724317 -0.148442 1.489290 + 18 7 0 -1.654733 1.412263 0.280102 + 19 6 0 -2.720785 2.005679 -0.282818 + 20 6 0 -2.549746 2.955923 -1.292895 + 21 6 0 -1.266890 3.291046 -1.712834 + 22 6 0 -0.174288 2.685634 -1.103042 + 23 6 0 -0.406375 1.749197 -0.096923 + 24 6 0 0.665639 1.055886 0.643859 + 25 6 0 2.024111 1.327917 0.478780 + 26 6 0 2.941080 0.632606 1.256027 + 27 6 0 2.479675 -0.317912 2.161552 + 28 6 0 1.107960 -0.551680 2.278019 + 29 7 0 0.232682 0.138804 1.527605 + 30 6 0 -4.066589 1.612158 0.225722 + 31 1 0 -3.427081 3.419029 -1.746934 + 32 1 0 -1.118419 4.022819 -2.509883 + 33 1 0 0.841265 2.932031 -1.411800 + 34 1 0 2.359037 2.076460 -0.238601 + 35 1 0 4.010834 0.828682 1.156098 + 36 1 0 3.175028 -0.882914 2.784501 + 37 6 0 0.548132 -1.555839 3.228419 + 38 1 0 -4.183843 1.938503 1.272686 + 39 1 0 -4.169126 0.514071 0.229219 + 40 1 0 -4.871452 2.055191 -0.378056 + 41 1 0 -0.117114 -2.256640 2.700334 + 42 1 0 -0.084599 -1.060030 3.980794 + 43 1 0 1.342889 -2.112714 3.741135 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395652 0.000000 + 3 C 2.407253 1.391975 0.000000 + 4 C 2.807696 2.435601 1.401048 0.000000 + 5 C 2.404314 2.780471 2.397885 1.398175 0.000000 + 6 C 1.394513 2.422136 2.787117 2.439451 1.394849 + 7 H 2.162059 1.091400 2.159067 3.422507 3.871869 + 8 H 3.395035 2.148355 1.093983 2.160925 3.393269 + 9 C 4.307156 3.808609 2.522749 1.500448 2.527571 + 10 H 4.830162 4.587431 3.422303 2.161482 2.661969 + 11 H 4.787088 4.234182 2.972016 2.159285 3.130476 + 12 H 4.835627 4.102438 2.739361 2.162360 3.360869 + 13 H 3.390366 3.873936 3.393309 2.158011 1.093519 + 14 H 2.165187 3.414059 3.878592 3.424951 2.161838 + 15 I 2.083309 3.027459 4.336914 4.890122 4.338100 + 16 Br 4.629574 5.817669 6.356355 5.914633 4.728159 + 17 Ni 3.653462 4.435456 4.865147 4.654798 3.885345 + 18 N 3.580828 3.911164 4.553629 4.897314 4.600897 + 19 C 4.113112 4.475613 5.383526 5.928673 5.622021 + 20 C 4.634161 4.649050 5.594367 6.413278 6.364776 + 21 C 4.671209 4.279751 5.006753 5.960193 6.211680 + 22 C 4.207687 3.685991 4.088455 4.911121 5.280586 + 23 C 3.637061 3.490955 3.841201 4.308736 4.393545 + 24 C 3.869211 3.694654 3.537565 3.586101 3.737930 + 25 C 4.680386 4.149008 3.568464 3.608736 4.189701 + 26 C 5.410399 4.967023 4.107342 3.703864 4.271608 + 27 C 5.426381 5.317482 4.537084 3.763990 3.911945 + 28 C 4.724704 4.943189 4.491909 3.740760 3.434589 + 29 N 3.917944 4.162788 4.032355 3.664195 3.358202 + 30 C 4.770937 5.462905 6.465406 6.862979 6.289085 + 31 H 5.373841 5.439490 6.491794 7.369787 7.283639 + 32 H 5.430718 4.861842 5.560743 6.650525 7.042851 + 33 H 4.698093 3.889441 3.988675 4.870735 5.508868 + 34 H 5.076728 4.293249 3.734015 4.102562 4.896852 + 35 H 6.247961 5.643188 4.623933 4.253296 5.024666 + 36 H 6.269326 6.188588 5.295998 4.345593 4.463728 + 37 C 5.333895 5.858974 5.512033 4.561608 3.857984 + 38 H 5.571763 6.271547 7.142616 7.407610 6.789593 + 39 H 4.251596 5.180904 6.207201 6.471605 5.719247 + 40 H 5.387590 6.029670 7.147859 7.677676 7.147202 + 41 H 4.742004 5.473435 5.273049 4.295604 3.307703 + 42 H 5.933768 6.536738 6.337763 5.512858 4.771738 + 43 H 6.127212 6.574315 6.044441 4.938405 4.328363 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411318 0.000000 + 8 H 3.881056 2.474597 0.000000 + 9 C 3.816688 4.680370 2.728508 0.000000 + 10 H 4.050092 5.544262 3.766472 1.102560 0.000000 + 11 H 4.355437 5.032872 3.027816 1.107781 1.783395 + 12 H 4.547848 4.818122 2.573979 1.102888 1.786114 + 13 H 2.147040 4.965335 4.303010 2.737748 2.426928 + 14 H 1.091718 4.316477 4.972498 4.688574 4.734527 + 15 I 3.029405 3.100864 5.174133 6.388412 6.884840 + 16 Br 3.944374 6.527068 7.373904 7.004192 6.768926 + 17 Ni 3.308169 5.070537 5.733595 5.746131 5.691981 + 18 N 3.956497 4.151063 5.187231 6.072502 6.333071 + 19 C 4.753136 4.441840 5.969816 7.198865 7.545602 + 20 C 5.552304 4.293820 5.967391 7.651839 8.156445 + 21 C 5.646779 3.820302 5.150804 7.053046 7.656613 + 22 C 4.979332 3.493494 4.208813 5.868908 6.429069 + 23 C 4.087518 3.691342 4.263330 5.322607 5.690963 + 24 C 3.880537 4.213434 3.966775 4.318438 4.514170 + 25 C 4.692976 4.615592 3.649870 3.897815 4.152478 + 26 C 5.100044 5.604705 4.188857 3.511690 3.465478 + 27 C 4.784460 6.131091 4.894734 3.596425 3.163973 + 28 C 3.989278 5.798709 5.110112 4.058521 3.655372 + 29 N 3.497619 4.892434 4.698315 4.395625 4.303295 + 30 C 5.241471 5.502868 7.180775 8.189090 8.429336 + 31 H 6.364475 4.962065 6.847718 8.650202 9.181943 + 32 H 6.513131 4.204596 5.525677 7.680488 8.373112 + 33 H 5.444567 3.657727 3.833708 5.611573 6.247187 + 34 H 5.339436 4.524913 3.528099 4.354826 4.803853 + 35 H 5.975321 6.216934 4.475974 3.718014 3.698307 + 36 H 5.481819 7.052036 5.618125 3.861208 3.175565 + 37 C 4.314947 6.796484 6.267128 4.864149 4.222380 + 38 H 5.851696 6.397505 7.857378 8.642621 8.771318 + 39 H 4.570059 5.365429 7.043403 7.839539 8.027096 + 40 H 6.020319 5.901600 7.812479 9.048521 9.361521 + 41 H 3.589957 6.454282 6.159209 4.808283 4.219999 + 42 H 5.007641 7.402723 7.096092 5.905600 5.304401 + 43 H 5.019513 7.554004 6.729587 4.928375 4.094353 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.780317 0.000000 + 13 H 3.304570 3.664848 0.000000 + 14 H 5.214819 5.478441 2.471954 0.000000 + 15 I 6.815973 6.893608 5.174793 3.112189 0.000000 + 16 Br 7.796160 7.578190 4.685690 3.152029 4.692217 + 17 Ni 6.687557 6.050530 4.177673 3.167537 4.230231 + 18 N 6.993392 6.124171 5.257727 4.211516 3.910827 + 19 C 8.047792 7.258131 6.348551 4.916858 3.762824 + 20 C 8.436536 7.578853 7.217864 5.894146 4.200979 + 21 C 7.817340 6.813388 7.123614 6.216941 4.730900 + 22 C 6.702867 5.557364 6.141640 5.660119 4.864484 + 23 C 6.260932 5.175830 5.128492 4.641287 4.472193 + 24 C 5.359705 4.130403 4.280063 4.484070 5.221448 + 25 C 4.923091 3.379324 4.684151 5.449976 6.262419 + 26 C 4.557309 2.950902 4.471128 5.797644 7.178732 + 27 C 4.667359 3.411265 3.802021 5.273770 7.176821 + 28 C 5.133021 4.159809 3.323517 4.275077 6.263628 + 29 N 5.459107 4.467960 3.619606 3.834559 5.244936 + 30 C 9.020410 8.385474 6.890505 5.093965 3.937402 + 31 H 9.390348 8.599253 8.149620 6.631198 4.557637 + 32 H 8.370591 7.357284 8.000734 7.143327 5.410679 + 33 H 6.402036 5.119982 6.369630 6.252913 5.616363 + 34 H 5.263208 3.659826 5.516151 6.185299 6.567008 + 35 H 4.633148 2.917717 5.191321 6.732500 8.080651 + 36 H 4.826575 3.714022 4.118880 5.902531 8.073474 + 37 C 5.833134 5.199988 3.381902 4.247305 6.697393 + 38 H 9.545439 8.804760 7.270152 5.630746 4.931771 + 39 H 8.621000 8.175794 6.255007 4.254294 3.330553 + 40 H 9.828399 9.236171 7.808114 5.876537 4.197124 + 41 H 5.682585 5.347029 2.766109 3.335275 6.007023 + 42 H 6.899157 6.176838 4.370010 4.811517 7.047557 + 43 H 5.826946 5.264104 3.649711 4.977226 7.617388 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.287508 0.000000 + 18 N 4.010199 1.975545 0.000000 + 19 C 4.533913 2.962018 1.343685 0.000000 + 20 C 5.901385 4.249585 2.378709 1.397309 0.000000 + 21 C 6.668281 4.721538 2.766233 2.410586 1.390819 + 22 C 6.300567 4.141831 2.392965 2.760391 2.398313 + 23 C 5.028364 2.802512 1.346874 2.335986 2.735064 + 24 C 5.014936 2.806608 2.375595 3.637129 4.207120 + 25 C 6.292127 4.153490 3.685170 4.853188 5.168114 + 26 C 6.641035 4.736071 4.762540 6.025785 6.484132 + 27 C 5.843092 4.260775 4.860729 6.198290 6.924325 + 28 C 4.458734 2.967572 3.934617 5.268515 6.199477 + 29 N 3.965156 1.978338 2.596208 3.935203 4.861408 + 30 C 4.007971 3.191011 2.420736 1.491529 2.532333 + 31 H 6.515060 5.108757 3.358155 2.154077 1.091024 + 32 H 7.736084 5.810328 3.858322 3.405327 2.160561 + 33 H 7.156487 4.948519 3.376719 3.849796 3.393179 + 34 H 7.165854 4.960804 4.101287 5.080508 5.097170 + 35 H 7.714925 5.827327 5.762515 6.983588 7.318739 + 36 H 6.444667 5.120605 5.904781 7.246587 8.008425 + 37 C 3.877473 3.188943 4.728088 5.974865 7.098953 + 38 H 3.948997 3.232882 2.767409 2.136503 3.207432 + 39 H 3.165389 2.829098 2.670489 2.141207 3.301797 + 40 H 4.905303 4.271702 3.345715 2.153344 2.653029 + 41 H 3.143849 2.914486 4.656462 5.817703 7.002456 + 42 H 3.648699 3.118855 4.719393 5.875920 7.072243 + 43 H 4.795515 4.282163 5.778403 7.047468 8.135425 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390018 0.000000 + 23 C 2.393523 1.393935 0.000000 + 24 C 3.779499 2.532433 1.476026 0.000000 + 25 C 4.414491 3.029606 2.533017 1.395241 0.000000 + 26 C 5.795554 4.414254 3.779246 2.394064 1.388669 + 27 C 6.486308 5.169370 4.207486 2.735222 2.397502 + 28 C 6.027716 4.853445 3.636976 2.334607 2.758528 + 29 N 4.762960 3.684056 2.375047 1.345176 2.392330 + 30 C 3.796706 4.250644 3.676961 4.783122 6.102578 + 31 H 2.164248 3.396046 3.825642 5.296290 6.248363 + 32 H 1.092164 2.158390 3.390979 4.683123 5.105888 + 33 H 2.159590 1.089674 2.164394 2.788637 2.747108 + 34 H 4.098283 2.745193 2.788311 2.165157 1.089554 + 35 H 6.492178 5.105608 4.682857 3.391805 2.157560 + 36 H 7.574866 6.250235 5.296892 3.826006 3.395399 + 37 C 7.155598 6.105206 4.784585 3.676258 4.249127 + 38 H 4.387633 4.720045 4.022552 4.969096 6.288226 + 39 H 4.461630 4.738074 3.973689 4.882668 6.251465 + 40 H 4.037554 4.794415 4.484370 5.718593 6.986550 + 41 H 7.181564 6.236587 4.894390 3.976760 4.729609 + 42 H 7.262718 6.315333 4.962164 4.021827 4.734243 + 43 H 8.109090 6.985128 5.718826 4.482389 4.790090 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391530 0.000000 + 28 C 2.409840 1.396357 0.000000 + 29 N 2.766408 2.378961 1.343875 0.000000 + 30 C 7.150417 7.094094 5.972442 4.727515 0.000000 + 31 H 7.572014 8.008168 7.247990 5.905619 2.750477 + 32 H 6.492699 7.321921 6.986186 5.763016 4.688979 + 33 H 4.100473 5.100526 5.081548 4.100316 5.339529 + 34 H 2.158101 3.392390 3.847816 3.375704 6.459090 + 35 H 1.092157 2.161034 3.404524 3.858547 8.168488 + 36 H 2.165125 1.091241 2.153836 3.358734 8.075503 + 37 C 3.795501 2.530124 1.491645 2.421589 6.352011 + 38 H 7.243629 7.091118 5.934212 4.775938 1.102898 + 39 H 7.184944 6.973712 5.760299 4.604623 1.102869 + 40 H 8.107381 8.131438 7.043001 5.775488 1.099378 + 41 H 4.448181 3.285158 2.141506 2.689945 6.057199 + 42 H 4.409547 3.230461 2.140108 2.748819 6.090763 + 43 H 4.033207 2.647391 2.152378 3.346880 7.449513 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505309 0.000000 + 33 H 4.309090 2.497191 0.000000 + 34 H 6.128354 4.586909 2.100484 0.000000 + 35 H 8.394050 7.067614 4.589592 2.496111 0.000000 + 36 H 9.090019 8.398238 6.132634 4.308466 2.505959 + 37 C 8.081198 8.174774 6.462085 5.337903 4.687299 + 38 H 3.447137 5.296133 5.783188 6.716569 8.270310 + 39 H 3.590904 5.396370 5.800301 6.728806 8.238316 + 40 H 2.412485 4.743575 5.871337 7.231865 9.096865 + 41 H 7.933933 8.220741 6.689577 5.791754 5.379947 + 42 H 8.002563 8.308611 6.773023 5.797605 5.321533 + 43 H 9.136284 9.098243 7.228680 5.866859 4.738371 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747813 0.000000 + 38 H 8.024896 6.198943 0.000000 + 39 H 7.900483 5.960894 1.765799 0.000000 + 40 H 9.131268 7.444333 1.792030 1.799193 0.000000 + 41 H 3.568249 1.101157 6.014623 5.495640 7.118434 + 42 H 3.476731 1.101019 5.755766 5.765021 7.184576 + 43 H 2.405055 1.097554 7.283567 7.043853 8.541498 + 41 42 43 + 41 H 0.000000 + 42 H 1.752858 0.000000 + 43 H 1.798774 1.789777 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1722964 0.1409987 0.1211952 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3605.4031652203 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3605.3313815163 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24488 LenP2D= 63694. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.006937 0.007549 -0.007406 + Rot= 0.999998 -0.001849 0.000659 -0.000016 Ang= -0.22 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7807 S= 0.5152 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25789384 A.U. after 22 cycles + NFock= 22 Conv=0.61D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7806 S= 0.5152 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7806, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10085158D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10048121D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.99791001D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24488 LenP2D= 63694. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000028287 0.000036235 -0.000049849 + 2 6 -0.000014505 0.000001377 0.000024705 + 3 6 0.000041540 -0.000022247 0.000059693 + 4 6 0.000142167 -0.000235108 -0.000127188 + 5 6 -0.000006872 0.000034249 -0.000030598 + 6 6 -0.000008654 0.000038897 -0.000030893 + 7 1 0.000050996 0.000007505 -0.000011281 + 8 1 0.000011606 -0.000019758 0.000025117 + 9 6 0.001762364 -0.001372972 0.000067852 + 10 1 0.000105309 0.001141217 -0.002094404 + 11 1 -0.001271251 0.001993995 0.002165044 + 12 1 -0.000864527 -0.001704814 0.000058260 + 13 1 -0.000044417 0.000006335 0.000005159 + 14 1 0.000007384 0.000031970 -0.000046357 + 15 53 0.000062125 0.000029034 -0.000016465 + 16 35 0.000009999 -0.000019922 0.000007335 + 17 28 0.000017219 0.000001269 0.000001042 + 18 7 -0.000009799 0.000006638 -0.000023295 + 19 6 0.000003041 0.000013585 -0.000094653 + 20 6 0.000016556 -0.000018905 0.000016482 + 21 6 -0.000039274 0.000010875 0.000012563 + 22 6 -0.000014830 -0.000013222 0.000031392 + 23 6 -0.000002207 0.000027859 -0.000021387 + 24 6 -0.000007294 0.000004727 -0.000002289 + 25 6 -0.000002769 0.000006425 -0.000001446 + 26 6 0.000000199 0.000019045 -0.000012421 + 27 6 0.000003113 0.000012704 0.000003268 + 28 6 0.000016703 0.000010855 -0.000006147 + 29 7 0.000005757 0.000005606 -0.000007702 + 30 6 -0.000871747 -0.000365128 0.000121722 + 31 1 -0.000014454 -0.000013087 0.000012425 + 32 1 -0.000028533 -0.000019241 0.000034835 + 33 1 -0.000016241 0.000014395 0.000014244 + 34 1 -0.000005358 0.000008423 -0.000009444 + 35 1 0.000004299 0.000007780 -0.000016155 + 36 1 0.000008708 0.000012554 -0.000010938 + 37 6 -0.000012313 -0.000030033 -0.000017772 + 38 1 -0.000050827 -0.000310109 -0.000867084 + 39 1 -0.000018405 0.001108406 0.000049875 + 40 1 0.000934002 -0.000481200 0.000774818 + 41 1 0.000032552 -0.000002805 -0.000010493 + 42 1 0.000019047 0.000027457 0.000035888 + 43 1 0.000021305 0.000009134 -0.000013456 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002165044 RMS 0.000478012 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 56 Step number 1 out of a maximum of 40 + Point Number: 56 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.28459 + NET REACTION COORDINATE UP TO THIS POINT = 15.41646 + # OF POINTS ALONG THE PATH = 56 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.985223 -1.355945 -1.892817 + 2 6 0 0.053264 -0.695510 -2.551798 + 3 6 0 1.370837 -0.953611 -2.182664 + 4 6 0 1.679037 -1.871332 -1.169209 + 5 6 0 0.617252 -2.501328 -0.512457 + 6 6 0 -0.711173 -2.249166 -0.857050 + 7 1 0 -0.165433 0.013148 -3.353075 + 8 1 0 2.180935 -0.436362 -2.705904 + 9 6 0 3.106247 -2.190088 -0.834109 + 10 1 0 3.196531 -2.652660 0.157023 + 11 1 0 3.532014 -2.889985 -1.569028 + 12 1 0 3.732614 -1.286744 -0.846550 + 13 1 0 0.826197 -3.210001 0.294225 + 14 1 0 -1.522574 -2.740469 -0.316076 + 15 53 0 -2.956012 -1.030109 -2.486562 + 16 35 0 -3.169425 -1.778674 2.184125 + 17 28 0 -1.718093 -0.153188 1.488470 + 18 7 0 -1.656063 1.408312 0.280096 + 19 6 0 -2.725031 1.999519 -0.279460 + 20 6 0 -2.558991 2.953329 -1.286983 + 21 6 0 -1.278088 3.294517 -1.707799 + 22 6 0 -0.182334 2.691256 -1.101477 + 23 6 0 -0.409482 1.750758 -0.098025 + 24 6 0 0.666219 1.060037 0.639862 + 25 6 0 2.023599 1.335511 0.471130 + 26 6 0 2.944383 0.643330 1.246678 + 27 6 0 2.487703 -0.307351 2.154495 + 28 6 0 1.116937 -0.545217 2.274068 + 29 7 0 0.237924 0.141882 1.524830 + 30 6 0 -4.069052 1.601004 0.229676 + 31 1 0 -3.438770 3.414625 -1.738171 + 32 1 0 -1.133583 4.029621 -2.502478 + 33 1 0 0.831887 2.943299 -1.410214 + 34 1 0 2.354805 2.084127 -0.247938 + 35 1 0 4.013414 0.841944 1.143662 + 36 1 0 3.186102 -0.869687 2.776488 + 37 6 0 0.562461 -1.549889 3.227271 + 38 1 0 -4.178670 1.901384 1.282462 + 39 1 0 -4.181104 0.507505 0.207886 + 40 1 0 -4.871612 2.063477 -0.355198 + 41 1 0 -0.106949 -2.249676 2.703196 + 42 1 0 -0.063469 -1.053904 3.985695 + 43 1 0 1.360771 -2.107692 3.733706 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396025 0.000000 + 3 C 2.407676 1.392435 0.000000 + 4 C 2.808472 2.436646 1.401531 0.000000 + 5 C 2.405249 2.781721 2.398523 1.398430 0.000000 + 6 C 1.394906 2.422887 2.787558 2.439940 1.395365 + 7 H 2.163059 1.091820 2.159771 3.423829 3.873538 + 8 H 3.395777 2.148928 1.094342 2.161590 3.394171 + 9 C 4.307758 3.808532 2.521730 1.500275 2.528918 + 10 H 4.834293 4.587840 3.419659 2.161517 2.669042 + 11 H 4.781585 4.228860 2.965937 2.151984 3.124618 + 12 H 4.832955 4.098176 2.733893 2.159406 3.360404 + 13 H 3.391448 3.875556 3.394541 2.158937 1.093897 + 14 H 2.166048 3.415197 3.879283 3.425427 2.162084 + 15 I 2.083917 3.028524 4.338183 4.891498 4.339330 + 16 Br 4.644447 5.829917 6.353232 5.895847 4.704540 + 17 Ni 3.662899 4.444726 4.864093 4.642820 3.869277 + 18 N 3.579482 3.920139 4.561359 4.896881 4.591447 + 19 C 4.109622 4.488388 5.396230 5.930511 5.610951 + 20 C 4.627485 4.662366 5.613374 6.422780 6.359378 + 21 C 4.663346 4.290122 5.028807 5.976677 6.213934 + 22 C 4.201272 3.691764 4.106868 4.928134 5.286702 + 23 C 3.633780 3.495621 3.850827 4.316120 4.393879 + 24 C 3.870232 3.693826 3.538067 3.590469 3.743469 + 25 C 4.678161 4.140695 3.564940 3.618463 4.203164 + 26 C 5.412517 4.957770 4.097152 3.709601 4.289402 + 27 C 5.435209 5.312847 4.525040 3.761248 3.927436 + 28 C 4.737013 4.943984 4.482602 3.732385 3.441044 + 29 N 3.926816 4.165839 4.028537 3.658918 3.358718 + 30 C 4.770590 5.477597 6.475943 6.859630 6.272267 + 31 H 5.366763 5.454311 6.512403 7.379500 7.276826 + 32 H 5.421993 4.872155 5.586323 6.671557 7.048326 + 33 H 4.692365 3.892351 4.009121 4.894529 5.522318 + 34 H 5.069074 4.281500 3.733525 4.117166 4.910749 + 35 H 6.247983 5.630539 4.612122 4.261520 5.045207 + 36 H 6.280033 6.183497 5.281612 4.340860 4.480893 + 37 C 5.352406 5.864033 5.502401 4.547429 3.859249 + 38 H 5.557940 6.273331 7.138286 7.386259 6.753257 + 39 H 4.254298 5.195476 6.218813 6.472751 5.709307 + 40 H 5.400069 6.057348 7.170121 7.684813 7.140715 + 41 H 4.763766 5.482341 5.266429 4.281170 3.305786 + 42 H 5.958000 6.548350 6.333715 5.502505 4.774075 + 43 H 6.142196 6.573537 6.027889 4.918917 4.328703 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.412630 0.000000 + 8 H 3.881856 2.475143 0.000000 + 9 C 3.817946 4.680099 2.726787 0.000000 + 10 H 4.057253 5.543476 3.760288 1.097483 0.000000 + 11 H 4.349966 5.028133 3.022940 1.100564 1.774296 + 12 H 4.546825 4.813227 2.566720 1.099328 1.777716 + 13 H 2.147590 4.967375 4.304551 2.740801 2.438839 + 14 H 1.091972 4.318287 4.973546 4.690123 4.743573 + 15 I 3.029969 3.102671 5.175797 6.389611 6.890210 + 16 Br 3.938668 6.549441 7.371603 6.975890 6.737832 + 17 Ni 3.302799 5.087139 5.733706 5.728664 5.672181 + 18 N 3.945005 4.167540 5.200152 6.072028 6.328848 + 19 C 4.737147 4.465907 5.990797 7.201683 7.543088 + 20 C 5.537619 4.317698 5.997520 7.665164 8.163229 + 21 C 5.637162 3.835664 5.184643 7.075777 7.672594 + 22 C 4.974655 3.498892 4.235708 5.891839 6.446549 + 23 C 4.082467 3.697864 4.277241 5.332208 5.697234 + 24 C 3.884428 4.210839 3.965819 4.323151 4.518820 + 25 C 4.700314 4.600548 3.641130 3.912240 4.168926 + 26 C 5.114225 5.588007 4.167912 3.519109 3.480586 + 27 C 4.803421 6.121697 4.871778 3.585951 3.161140 + 28 C 4.006162 5.798361 5.093532 4.040262 3.639768 + 29 N 3.505887 4.896246 4.691350 4.385196 4.293450 + 30 C 5.223039 5.531333 7.199364 8.184677 8.419480 + 31 H 6.347810 4.989259 6.880967 8.664144 9.188631 + 32 H 6.504539 4.218161 5.565287 7.710018 8.394981 + 33 H 5.445064 3.654468 3.862752 5.644135 6.273957 + 34 H 5.343095 4.503602 3.524868 4.379175 4.828007 + 35 H 5.989953 6.194377 4.450977 3.731990 3.721964 + 36 H 5.504027 7.041572 5.590595 3.845289 3.168706 + 37 C 4.335068 6.802490 6.249957 4.834823 4.192952 + 38 H 5.816195 6.415584 7.862360 8.619166 8.740682 + 39 H 4.557822 5.389847 7.060920 7.840168 8.026128 + 40 H 6.013319 5.944682 7.843051 9.053641 9.359448 + 41 H 3.611155 6.465464 6.146616 4.779195 4.190271 + 42 H 5.029946 7.416640 7.084928 5.879500 5.276585 + 43 H 5.038652 7.553127 6.703327 4.890645 4.057051 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.769915 0.000000 + 13 H 3.300844 3.667090 0.000000 + 14 H 5.209713 5.478296 2.471771 0.000000 + 15 I 6.811424 6.891533 5.175887 3.113050 0.000000 + 16 Br 7.760828 7.554146 4.646010 3.144546 4.735103 + 17 Ni 6.663481 6.037175 4.152558 3.160481 4.254681 + 18 N 6.986470 6.129478 5.243150 4.193521 3.910263 + 19 C 8.044927 7.267895 6.330831 4.890269 3.755436 + 20 C 8.445366 7.599769 7.207381 5.868232 4.179042 + 21 C 7.836097 6.843745 7.123543 6.198203 4.703647 + 22 C 6.720509 5.587154 6.147353 5.649490 4.843585 + 23 C 6.263844 5.190730 5.127367 4.632239 4.463535 + 24 C 5.356739 4.137581 4.286990 4.488706 5.221475 + 25 C 4.928730 3.396061 4.703907 5.459729 6.256247 + 26 C 4.556076 2.954335 4.499115 5.817732 7.179982 + 27 C 4.650291 3.393418 3.827085 5.301519 7.189980 + 28 C 5.108809 4.138827 3.332474 4.300582 6.283919 + 29 N 5.441985 4.458393 3.618780 3.846587 5.259853 + 30 C 9.010024 8.388286 6.863920 5.062686 3.942026 + 31 H 9.400456 8.621288 8.136722 6.601465 4.533080 + 32 H 8.397623 7.394978 8.004648 7.125010 5.377952 + 33 H 6.429861 5.159961 6.385001 6.248667 5.594165 + 34 H 5.279479 3.690456 5.537000 6.189946 6.550930 + 35 H 4.638721 2.927645 5.224763 6.753642 8.078119 + 36 H 4.804661 3.687685 4.148235 5.935942 8.090179 + 37 C 5.798154 5.168669 3.380575 4.280206 6.730357 + 38 H 9.515402 8.791204 7.221604 5.581843 4.928904 + 39 H 8.613510 8.182793 6.237015 4.229852 3.335439 + 40 H 9.830113 9.246520 7.790786 5.856235 4.216932 + 41 H 5.648359 5.316972 2.756108 3.370590 6.044674 + 42 H 6.866851 6.149395 4.366602 4.845485 7.089251 + 43 H 5.783189 5.222868 3.651148 5.011469 7.647714 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.287467 0.000000 + 18 N 4.009048 1.975424 0.000000 + 19 C 4.532271 2.962034 1.343622 0.000000 + 20 C 5.900260 4.249788 2.378674 1.397292 0.000000 + 21 C 6.667945 4.721908 2.766290 2.410563 1.390758 + 22 C 6.300648 4.142131 2.393025 2.760348 2.398248 + 23 C 5.028159 2.802578 1.346926 2.335929 2.734993 + 24 C 5.015496 2.806599 2.375652 3.637080 4.207050 + 25 C 6.292853 4.153488 3.685337 4.853223 5.168019 + 26 C 6.642557 4.736200 4.762729 6.025828 6.484031 + 27 C 5.845405 4.260994 4.860830 6.198256 6.924227 + 28 C 4.461211 2.967870 3.934684 5.268482 6.199464 + 29 N 3.966514 1.978482 2.596227 3.935146 4.861405 + 30 C 4.006423 3.191984 2.421195 1.491451 2.531664 + 31 H 6.513625 5.108936 3.358085 2.154017 1.091044 + 32 H 7.735966 5.810783 3.858362 3.405264 2.160467 + 33 H 7.157290 4.949040 3.376867 3.849804 3.393131 + 34 H 7.166120 4.960765 4.101538 5.080638 5.097109 + 35 H 7.716435 5.827465 5.762768 6.983687 7.318639 + 36 H 6.447470 5.120888 5.904898 7.246561 8.008330 + 37 C 3.881684 3.189848 4.728493 5.975203 7.099361 + 38 H 3.921021 3.212187 2.758877 2.135954 3.214343 + 39 H 3.186790 2.853565 2.681883 2.140972 3.293621 + 40 H 4.909962 4.272868 3.342543 2.148870 2.647315 + 41 H 3.141661 2.909743 4.653176 5.814314 7.000378 + 42 H 3.663046 3.128131 4.725498 5.882079 7.077195 + 43 H 4.799180 4.282589 5.778494 7.047585 8.135464 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390046 0.000000 + 23 C 2.393541 1.393933 0.000000 + 24 C 3.779516 2.532425 1.476044 0.000000 + 25 C 4.414360 3.029402 2.533032 1.395290 0.000000 + 26 C 5.795429 4.414090 3.779291 2.394139 1.388681 + 27 C 6.486289 5.169342 4.207534 2.735263 2.397521 + 28 C 6.027850 4.853573 3.637071 2.334656 2.758579 + 29 N 4.763118 3.684211 2.375137 1.345219 2.392419 + 30 C 3.796219 4.250553 3.677263 4.783690 6.103211 + 31 H 2.164231 3.396030 3.825587 5.296231 6.248296 + 32 H 1.092141 2.158448 3.391007 4.683163 5.105719 + 33 H 2.159608 1.089719 2.164484 2.788715 2.746746 + 34 H 4.098067 2.744851 2.788349 2.165241 1.089579 + 35 H 6.491990 5.105379 4.682920 3.391915 2.157608 + 36 H 7.574855 6.250223 5.296960 3.826071 3.395437 + 37 C 7.156173 6.105742 4.785033 3.676570 4.249326 + 38 H 4.392705 4.719933 4.016866 4.959209 6.280654 + 39 H 4.456993 4.740608 3.983012 4.897799 6.265239 + 40 H 4.032172 4.789611 4.480462 5.715297 6.982599 + 41 H 7.180984 6.236508 4.893040 3.976096 4.730214 + 42 H 7.266357 6.318202 4.966148 4.024400 4.734694 + 43 H 8.109095 6.984989 5.718706 4.482051 4.789508 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391576 0.000000 + 28 C 2.409924 1.396379 0.000000 + 29 N 2.766539 2.379032 1.343922 0.000000 + 30 C 7.151203 7.094912 5.973298 4.728266 0.000000 + 31 H 7.571925 8.008060 7.247957 5.905599 2.749345 + 32 H 6.492530 7.321914 6.986370 5.763224 4.688264 + 33 H 4.100192 5.100549 5.081824 4.100635 5.339494 + 34 H 2.158096 3.392420 3.847893 3.375827 6.459680 + 35 H 1.092193 2.161124 3.404645 3.858717 8.169320 + 36 H 2.165172 1.091265 2.153868 3.358820 8.076375 + 37 C 3.795591 2.530080 1.491779 2.421924 6.353315 + 38 H 7.233386 7.076685 5.917144 4.760346 1.100274 + 39 H 7.202090 6.994731 5.783301 4.625563 1.099441 + 40 H 8.103864 8.128893 7.041382 5.773595 1.095474 + 41 H 4.449895 3.287236 2.141782 2.688314 6.053453 + 42 H 4.407947 3.227865 2.140511 2.752563 6.099255 + 43 H 4.032525 2.646717 2.152051 3.346715 7.450881 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505249 0.000000 + 33 H 4.309086 2.497240 0.000000 + 34 H 6.128338 4.586583 2.099605 0.000000 + 35 H 8.393967 7.067333 4.589127 2.496107 0.000000 + 36 H 9.089907 8.398237 6.132672 4.308506 2.506043 + 37 C 8.081575 8.175421 6.462785 5.338131 4.687363 + 38 H 3.458551 5.303557 5.782886 6.712810 8.261472 + 39 H 3.576247 5.388761 5.803569 6.738814 8.254553 + 40 H 2.406502 4.738079 5.866605 7.227243 9.092987 + 41 H 7.931650 8.220863 6.690930 5.792346 5.382161 + 42 H 8.007687 8.311664 6.774595 5.798184 5.319057 + 43 H 9.136357 9.098263 7.228564 5.866254 4.737636 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747612 0.000000 + 38 H 8.009421 6.178340 0.000000 + 39 H 7.922758 5.987567 1.760006 0.000000 + 40 H 9.128947 7.444438 1.785602 1.793018 0.000000 + 41 H 3.571264 1.101121 5.985708 5.516100 7.117519 + 42 H 3.472151 1.101361 5.742480 5.802134 7.188857 + 43 H 2.404320 1.097688 7.264069 7.069868 8.541685 + 41 42 43 + 41 H 0.000000 + 42 H 1.754013 0.000000 + 43 H 1.798975 1.789532 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1721044 0.1408005 0.1208249 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3604.1904400288 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3604.1186898740 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24482 LenP2D= 63694. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.25D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.008337 0.008462 -0.008596 + Rot= 0.999998 -0.001810 0.000893 0.000030 Ang= -0.23 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7806 S= 0.5152 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25795765 A.U. after 24 cycles + NFock= 24 Conv=0.36D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7806 S= 0.5152 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7806, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10299698D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10293445D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.99810897D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24482 LenP2D= 63694. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000268260 -0.000040302 0.000073192 + 2 6 0.000079419 -0.000136301 0.000135306 + 3 6 -0.000181733 -0.000101482 0.000083672 + 4 6 -0.000310405 0.000163311 -0.000036815 + 5 6 -0.000071051 0.000099695 -0.000129594 + 6 6 0.000171596 0.000114443 -0.000120820 + 7 1 0.000086988 -0.000186907 0.000210373 + 8 1 -0.000169564 -0.000143864 0.000149937 + 9 6 -0.000777574 0.000970910 -0.000141983 + 10 1 -0.000130264 -0.000369924 0.000882968 + 11 1 0.000496558 -0.001112063 -0.000826432 + 12 1 0.000256718 0.000405403 0.000052733 + 13 1 -0.000081530 0.000173017 -0.000209882 + 14 1 0.000143364 0.000121954 -0.000129002 + 15 53 0.000244796 -0.000002199 0.000016154 + 16 35 0.000005093 -0.000012275 -0.000003129 + 17 28 0.000015449 0.000001620 -0.000009325 + 18 7 0.000034731 0.000017454 -0.000016668 + 19 6 0.000067126 0.000024447 0.000106068 + 20 6 -0.000009210 -0.000013505 0.000023401 + 21 6 -0.000008711 -0.000009165 0.000012813 + 22 6 -0.000017025 0.000001207 0.000001344 + 23 6 -0.000023713 -0.000001941 -0.000008389 + 24 6 0.000005529 -0.000004515 -0.000000999 + 25 6 -0.000012119 0.000002502 0.000004509 + 26 6 -0.000015747 -0.000000815 -0.000004431 + 27 6 -0.000000240 0.000014939 -0.000026499 + 28 6 -0.000015983 0.000019951 0.000000358 + 29 7 0.000032207 0.000001738 0.000000683 + 30 6 0.000843853 0.000465832 0.000054449 + 31 1 0.000006883 -0.000009233 0.000018421 + 32 1 -0.000018178 -0.000018577 0.000022102 + 33 1 -0.000049789 -0.000010392 0.000010176 + 34 1 -0.000014010 -0.000005615 0.000007322 + 35 1 -0.000018037 0.000011632 -0.000008020 + 36 1 -0.000001733 0.000019031 -0.000022527 + 37 6 0.000082966 0.000064005 0.000140699 + 38 1 0.000062434 0.000205738 0.000737739 + 39 1 0.000048371 -0.001134056 -0.000118390 + 40 1 -0.001019988 0.000454104 -0.000742035 + 41 1 -0.000020979 0.000022095 0.000024323 + 42 1 0.000066036 -0.000073348 -0.000168112 + 43 1 -0.000050794 0.000011454 -0.000045690 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001134056 RMS 0.000283454 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 57 Step number 1 out of a maximum of 40 + Point Number: 57 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.28155 + NET REACTION COORDINATE UP TO THIS POINT = 15.69801 + # OF POINTS ALONG THE PATH = 57 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.977487 -1.342318 -1.908370 + 2 6 0 0.071291 -0.690029 -2.558004 + 3 6 0 1.383399 -0.958166 -2.177926 + 4 6 0 1.675531 -1.878141 -1.162590 + 5 6 0 0.603375 -2.499897 -0.515283 + 6 6 0 -0.719540 -2.237706 -0.870785 + 7 1 0 -0.135106 0.020183 -3.360610 + 8 1 0 2.201631 -0.447110 -2.693707 + 9 6 0 3.096307 -2.212232 -0.814183 + 10 1 0 3.170822 -2.645356 0.195850 + 11 1 0 3.513089 -2.951433 -1.524973 + 12 1 0 3.741011 -1.319792 -0.853306 + 13 1 0 0.799760 -3.210014 0.292803 + 14 1 0 -1.538764 -2.722765 -0.336558 + 15 53 0 -2.940055 -1.000840 -2.519191 + 16 35 0 -3.158275 -1.788875 2.179503 + 17 28 0 -1.712979 -0.155756 1.488087 + 18 7 0 -1.657851 1.408767 0.283115 + 19 6 0 -2.729585 1.998468 -0.272789 + 20 6 0 -2.568227 2.955866 -1.277572 + 21 6 0 -1.289184 3.300789 -1.700653 + 22 6 0 -0.190586 2.698146 -1.098877 + 23 6 0 -0.413020 1.755002 -0.096972 + 24 6 0 0.666089 1.065254 0.636944 + 25 6 0 2.022516 1.342825 0.464147 + 26 6 0 2.946742 0.651819 1.236612 + 27 6 0 2.494312 -0.299321 2.146043 + 28 6 0 1.124348 -0.539726 2.269376 + 29 7 0 0.242065 0.145680 1.522467 + 30 6 0 -4.071408 1.588958 0.234244 + 31 1 0 -3.450106 3.415885 -1.725874 + 32 1 0 -1.148256 4.037703 -2.494203 + 33 1 0 0.822182 2.952718 -1.409857 + 34 1 0 2.350386 2.092085 -0.255732 + 35 1 0 4.015139 0.851988 1.130197 + 36 1 0 3.195479 -0.860259 2.766151 + 37 6 0 0.574047 -1.545184 3.224039 + 38 1 0 -4.182315 1.880453 1.290859 + 39 1 0 -4.172611 0.491953 0.203383 + 40 1 0 -4.880492 2.048282 -0.349105 + 41 1 0 -0.095565 -2.246099 2.701694 + 42 1 0 -0.051868 -1.050091 3.982396 + 43 1 0 1.373758 -2.101714 3.729210 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395507 0.000000 + 3 C 2.407077 1.392115 0.000000 + 4 C 2.807454 2.435646 1.400929 0.000000 + 5 C 2.404123 2.780548 2.397865 1.398251 0.000000 + 6 C 1.394575 2.422277 2.787148 2.439426 1.394715 + 7 H 2.162178 1.091411 2.159112 3.422474 3.871956 + 8 H 3.394840 2.148435 1.093943 2.160775 3.393211 + 9 C 4.306947 3.809033 2.523199 1.500537 2.527212 + 10 H 4.830540 4.584114 3.417060 2.160989 2.668080 + 11 H 4.785553 4.245830 2.989154 2.158680 3.112844 + 12 H 4.835069 4.095051 2.728319 2.161856 3.369224 + 13 H 3.389995 3.874028 3.393517 2.158479 1.093543 + 14 H 2.165931 3.414545 3.878593 3.424530 2.161104 + 15 I 2.083599 3.027593 4.337112 4.890159 4.338055 + 16 Br 4.654670 5.837939 6.348549 5.877349 4.681606 + 17 Ni 3.672165 4.454202 4.865293 4.634080 3.856680 + 18 N 3.582453 3.932789 4.572559 4.899516 4.585655 + 19 C 4.111669 4.505012 5.411827 5.935056 5.603812 + 20 C 4.626310 4.679649 5.634327 6.433531 6.356532 + 21 C 4.658191 4.302623 5.050662 5.991691 6.215693 + 22 C 4.195216 3.698292 4.124366 4.942556 5.290615 + 23 C 3.632241 3.502772 3.862483 4.324039 4.394566 + 24 C 3.869931 3.693574 3.540092 3.594561 3.747247 + 25 C 4.673205 4.131969 3.561402 3.625092 4.211859 + 26 C 5.409904 4.946502 4.085972 3.711179 4.300443 + 27 C 5.438703 5.305821 4.512750 3.756345 3.937109 + 28 C 4.745042 4.943189 4.474450 3.724721 3.444997 + 29 N 3.933458 4.168671 4.026665 3.655162 3.358876 + 30 C 4.770274 5.491118 6.485470 6.855598 6.255727 + 31 H 5.365412 5.472770 6.534482 7.390274 7.272738 + 32 H 5.414516 4.882910 5.609636 6.689109 7.051564 + 33 H 4.683445 3.892516 4.024912 4.911878 5.529842 + 34 H 5.059750 4.270232 3.732817 4.128016 4.919929 + 35 H 6.242930 5.615565 4.598520 4.264299 5.057951 + 36 H 6.284677 6.175447 5.266604 4.333743 4.491683 + 37 C 5.365635 5.866522 5.493712 4.535046 3.859387 + 38 H 5.558078 6.286039 7.146146 7.379756 6.734422 + 39 H 4.246512 5.199331 6.216328 6.456314 5.681346 + 40 H 5.400085 6.074350 7.184681 7.685050 7.126454 + 41 H 4.779884 5.487587 5.258973 4.266716 3.301798 + 42 H 5.970200 6.551461 6.325979 5.490032 4.770786 + 43 H 6.155269 6.574065 6.016814 4.906196 4.332177 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411576 0.000000 + 8 H 3.881045 2.474563 0.000000 + 9 C 3.816352 4.680812 2.729232 0.000000 + 10 H 4.054480 5.539194 3.757812 1.101505 0.000000 + 11 H 4.341948 5.050683 3.059002 1.106955 1.781028 + 12 H 4.554052 4.806911 2.553104 1.101645 1.784086 + 13 H 2.146531 4.965439 4.303269 2.737721 2.439298 + 14 H 1.091700 4.317280 4.972455 4.687499 4.740216 + 15 I 3.029483 3.101325 5.174361 6.388442 6.886124 + 16 Br 3.931048 6.565447 7.367299 6.947027 6.687743 + 17 Ni 3.299351 5.102010 5.735543 5.714786 5.632007 + 18 N 3.938106 4.186126 5.215491 6.075995 6.305522 + 19 C 4.726844 4.492169 6.013201 7.208615 7.523266 + 20 C 5.527777 4.344809 6.028037 7.681856 8.153610 + 21 C 5.629219 3.853535 5.217154 7.100124 7.671051 + 22 C 4.969352 3.505711 4.261317 5.915787 6.444253 + 23 C 4.078537 3.706504 4.292869 5.344971 5.682677 + 24 C 3.886227 4.208863 3.967161 4.330547 4.498542 + 25 C 4.703310 4.586228 3.634280 3.927542 4.158867 + 26 C 5.121728 5.570566 4.148523 3.525751 3.464788 + 27 C 4.815333 6.110577 4.850843 3.575551 3.124868 + 28 C 4.017919 5.796247 5.079499 4.024206 3.594613 + 29 N 3.511819 4.899230 4.686942 4.377943 4.257631 + 30 C 5.205715 5.556843 7.215918 8.180732 8.389325 + 31 H 6.336424 5.019202 6.913868 8.681153 9.179780 + 32 H 6.496156 4.232919 5.601348 7.739540 8.399649 + 33 H 5.441325 3.649877 3.887156 5.674785 6.279557 + 34 H 5.343203 4.484498 3.523260 4.404022 4.829118 + 35 H 5.997276 6.171206 4.427043 3.743569 3.717162 + 36 H 5.518336 7.028882 5.564932 3.828375 3.129477 + 37 C 4.349775 6.805210 6.234943 4.807701 4.138062 + 38 H 5.798513 6.440239 7.877124 8.611598 8.703483 + 39 H 4.530848 5.406114 7.064413 7.822099 7.985536 + 40 H 5.996280 5.975034 7.866422 9.055253 9.335463 + 41 H 3.626572 6.472181 6.133825 4.748745 4.136176 + 42 H 5.040792 7.421062 7.071930 5.853952 5.221929 + 43 H 5.055724 7.552792 6.684081 4.860227 4.001203 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.779140 0.000000 + 13 H 3.276176 3.679329 0.000000 + 14 H 5.194789 5.487384 2.470264 0.000000 + 15 I 6.814423 6.893008 5.174359 3.113283 0.000000 + 16 Br 7.718924 7.551034 4.609264 3.134570 4.769313 + 17 Ni 6.648769 6.048398 4.131714 3.154238 4.275296 + 18 N 7.001368 6.155014 5.231930 4.179442 3.911926 + 19 C 8.064767 7.294962 6.316998 4.869514 3.753194 + 20 C 8.481734 7.633331 7.199132 5.847406 4.163579 + 21 C 7.885618 6.882633 7.122368 6.181120 4.679678 + 22 C 6.768790 5.626864 6.150116 5.637818 4.822797 + 23 C 6.293175 5.223253 5.125832 4.623322 4.455078 + 24 C 5.377088 4.167066 4.291179 4.489785 5.218640 + 25 C 4.961760 3.431973 4.717291 5.463778 6.246614 + 26 C 4.574990 2.980918 4.518192 5.829446 7.175773 + 27 C 4.641979 3.404661 3.844234 5.319971 7.196449 + 28 C 5.091120 4.148081 3.338059 4.318416 6.297807 + 29 N 5.438622 4.475996 3.617152 3.854258 5.270237 + 30 C 9.013023 8.406990 6.838263 5.032996 3.945682 + 31 H 9.437648 8.654489 8.126437 6.577724 4.516300 + 32 H 8.456688 7.436413 8.005722 7.107169 5.347717 + 33 H 6.489472 5.204197 6.393656 6.239964 5.569172 + 34 H 5.329158 3.732538 5.551359 6.189894 6.532855 + 35 H 4.665619 2.953991 5.247833 6.765801 8.070051 + 36 H 4.784103 3.689071 4.168725 5.958925 8.099344 + 37 C 5.759221 5.167708 3.378573 4.304477 6.754992 + 38 H 9.512901 8.810114 7.192360 5.552159 4.935740 + 39 H 8.597332 8.186845 6.199761 4.190835 3.340663 + 40 H 9.840326 9.269761 7.767046 5.824963 4.215650 + 41 H 5.602196 5.311816 2.744721 3.397205 6.074490 + 42 H 6.830457 6.151641 4.359316 4.864366 7.114399 + 43 H 5.736306 5.216775 3.656049 5.039738 7.672250 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.287796 0.000000 + 18 N 4.009049 1.975533 0.000000 + 19 C 4.532271 2.962238 1.343648 0.000000 + 20 C 5.900178 4.250002 2.378665 1.397225 0.000000 + 21 C 6.667368 4.721798 2.766044 2.410310 1.390655 + 22 C 6.299866 4.141838 2.392753 2.760161 2.398234 + 23 C 5.027707 2.802375 1.346829 2.335950 2.735107 + 24 C 5.015108 2.806293 2.375688 3.637184 4.207207 + 25 C 6.292105 4.153086 3.685407 4.853392 5.168212 + 26 C 6.642082 4.735865 4.762814 6.025981 6.484184 + 27 C 5.845650 4.260847 4.860917 6.198361 6.924354 + 28 C 4.461985 2.967874 3.934780 5.268571 6.199607 + 29 N 3.966927 1.978445 2.596355 3.935285 4.861595 + 30 C 4.003449 3.190350 2.420767 1.491733 2.532504 + 31 H 6.513576 5.109186 3.358086 2.153991 1.091010 + 32 H 7.735161 5.810563 3.858042 3.404961 2.160296 + 33 H 7.156134 4.948509 3.376463 3.849489 3.392990 + 34 H 7.165023 4.960305 4.101614 5.080862 5.097355 + 35 H 7.715767 5.827089 5.762843 6.983845 7.318768 + 36 H 6.447997 5.120813 5.904977 7.246644 8.008421 + 37 C 3.883383 3.189754 4.728238 5.974886 7.099144 + 38 H 3.911818 3.206660 2.758796 2.137603 3.218483 + 39 H 3.183725 2.849523 2.677859 2.139778 3.292134 + 40 H 4.907512 4.273897 3.345758 2.152836 2.651853 + 41 H 3.140370 2.908333 4.652774 5.813945 7.000647 + 42 H 3.666877 3.127411 4.723330 5.879666 7.074392 + 43 H 4.799873 4.282211 5.778382 7.047333 8.135492 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390047 0.000000 + 23 C 2.393515 1.393847 0.000000 + 24 C 3.779560 2.532450 1.476097 0.000000 + 25 C 4.414447 3.029482 2.533097 1.395277 0.000000 + 26 C 5.795485 4.414159 3.779346 2.394140 1.388663 + 27 C 6.486347 5.169428 4.207604 2.735295 2.397500 + 28 C 6.027921 4.853659 3.637153 2.334695 2.758543 + 29 N 4.763186 3.684252 2.375213 1.345201 2.392322 + 30 C 3.796704 4.250681 3.677102 4.783337 6.103224 + 31 H 2.164132 3.395989 3.825670 5.296361 6.248469 + 32 H 1.092073 2.158351 3.390872 4.683096 5.105683 + 33 H 2.159533 1.089594 2.164235 2.788598 2.746716 + 34 H 4.098199 2.744949 2.788411 2.165203 1.089548 + 35 H 6.492009 5.105408 4.682944 3.391889 2.157565 + 36 H 7.574883 6.250290 5.297011 3.826086 3.395385 + 37 C 7.155954 6.105581 4.784835 3.676401 4.249196 + 38 H 4.397352 4.723702 4.018632 4.959756 6.282709 + 39 H 4.452984 4.734944 3.977441 4.891797 6.258721 + 40 H 4.036452 4.793714 4.484182 5.718671 6.986456 + 41 H 7.181459 6.236900 4.893068 3.975974 4.730038 + 42 H 7.263481 6.315684 4.963892 4.022710 4.733624 + 43 H 8.109359 6.985431 5.718960 4.482476 4.790237 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391554 0.000000 + 28 C 2.409875 1.396354 0.000000 + 29 N 2.766436 2.378968 1.343905 0.000000 + 30 C 7.151042 7.094310 5.972348 4.727432 0.000000 + 31 H 7.572057 8.008158 7.248070 5.905767 2.750590 + 32 H 6.492473 7.321882 6.986364 5.763200 4.688879 + 33 H 4.100207 5.100608 5.081853 4.100552 5.339488 + 34 H 2.158031 3.392353 3.847826 3.375722 6.460081 + 35 H 1.092183 2.161104 3.404595 3.858605 8.169338 + 36 H 2.165118 1.091247 2.153858 3.358767 8.075695 + 37 C 3.795572 2.530152 1.491697 2.421690 6.351533 + 38 H 7.234358 7.075316 5.914004 4.757963 1.101683 + 39 H 7.195715 6.989128 5.778449 4.620525 1.102095 + 40 H 8.107416 8.131711 7.043603 5.776094 1.098131 + 41 H 4.449722 3.287272 2.141680 2.687969 6.050065 + 42 H 4.407662 3.227829 2.139718 2.750911 6.096714 + 43 H 4.033517 2.647769 2.152469 3.346823 7.448870 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505094 0.000000 + 33 H 4.308925 2.497123 0.000000 + 34 H 6.128578 4.586576 2.099548 0.000000 + 35 H 8.394080 7.067227 4.589108 2.496005 0.000000 + 36 H 9.089966 8.398178 6.132730 4.308397 2.505989 + 37 C 8.081315 8.175161 6.462638 5.337969 4.687401 + 38 H 3.463288 5.309043 5.786935 6.716615 8.263280 + 39 H 3.576790 5.384797 5.797057 6.732065 8.247900 + 40 H 2.410774 4.742238 5.870578 7.231613 9.096796 + 41 H 7.931858 8.221415 6.691398 5.792139 5.381973 + 42 H 8.004830 8.308673 6.772211 5.797052 5.319163 + 43 H 9.136274 9.098564 7.229214 5.866984 4.738788 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747851 0.000000 + 38 H 8.007486 6.172127 0.000000 + 39 H 7.917386 5.983733 1.763698 0.000000 + 40 H 9.131579 7.445291 1.790279 1.796803 0.000000 + 41 H 3.571509 1.101139 5.976655 5.510062 7.116502 + 42 H 3.472830 1.100905 5.735246 5.799945 7.188701 + 43 H 2.405693 1.097479 7.257627 7.065463 8.542292 + 41 42 43 + 41 H 0.000000 + 42 H 1.752867 0.000000 + 43 H 1.798763 1.789532 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1719447 0.1406592 0.1206153 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3603.4935213139 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3603.4217869823 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24485 LenP2D= 63696. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.008923 0.009567 -0.007277 + Rot= 0.999998 -0.001950 0.000912 -0.000130 Ang= -0.25 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7806 S= 0.5152 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 4 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25800142 A.U. after 21 cycles + NFock= 21 Conv=0.65D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7805 S= 0.5151 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7805, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10356067D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10366866D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.99908926D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24485 LenP2D= 63696. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000026901 0.000022325 -0.000032036 + 2 6 -0.000000126 0.000002755 0.000026294 + 3 6 0.000040994 -0.000031089 0.000057281 + 4 6 0.000193644 -0.000242103 -0.000104570 + 5 6 0.000012314 0.000019567 -0.000009666 + 6 6 -0.000019640 0.000050027 -0.000047536 + 7 1 0.000044867 0.000005769 -0.000004541 + 8 1 0.000019211 -0.000029746 0.000017781 + 9 6 0.001113078 -0.001369941 -0.000034445 + 10 1 0.000120889 0.000743903 -0.001484724 + 11 1 -0.001042611 0.001781177 0.001643557 + 12 1 -0.000507290 -0.001063374 0.000050683 + 13 1 -0.000038620 0.000010758 -0.000020031 + 14 1 0.000006683 0.000032668 -0.000038759 + 15 53 0.000074914 0.000021708 -0.000004678 + 16 35 0.000027054 0.000007752 -0.000007848 + 17 28 -0.000011938 -0.000008476 0.000000698 + 18 7 -0.000059216 -0.000001742 0.000014639 + 19 6 -0.000142568 -0.000065500 0.000010354 + 20 6 -0.000062481 -0.000011889 0.000041667 + 21 6 0.000039550 -0.000001636 0.000004528 + 22 6 -0.000037360 0.000019257 -0.000013250 + 23 6 0.000011085 0.000000492 0.000020513 + 24 6 0.000006581 0.000008551 -0.000003115 + 25 6 -0.000013403 0.000006019 0.000001774 + 26 6 -0.000002508 0.000011896 -0.000011323 + 27 6 -0.000004142 0.000016094 -0.000005756 + 28 6 0.000029099 0.000012583 -0.000023089 + 29 7 0.000005008 0.000011677 -0.000010723 + 30 6 -0.000191881 -0.000405786 -0.000121398 + 31 1 -0.000012570 -0.000000254 0.000021207 + 32 1 -0.000009175 0.000030590 0.000006007 + 33 1 0.000026942 0.000027238 -0.000019819 + 34 1 -0.000007352 0.000006745 -0.000007580 + 35 1 -0.000012965 0.000006029 -0.000013086 + 36 1 0.000006174 0.000010387 -0.000013605 + 37 6 -0.000032091 -0.000025682 -0.000122969 + 38 1 0.000014978 -0.000065519 -0.000213228 + 39 1 -0.000062122 0.000554486 0.000086916 + 40 1 0.000393415 -0.000141278 0.000249203 + 41 1 0.000020959 -0.000011722 -0.000024966 + 42 1 -0.000024579 0.000055232 0.000117475 + 43 1 0.000060298 0.000000054 0.000022164 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001781177 RMS 0.000344221 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 58 Step number 1 out of a maximum of 40 + Point Number: 58 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.28663 + NET REACTION COORDINATE UP TO THIS POINT = 15.98464 + # OF POINTS ALONG THE PATH = 58 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.968218 -1.327509 -1.923342 + 2 6 0 0.093754 -0.685439 -2.562606 + 3 6 0 1.399599 -0.968204 -2.170035 + 4 6 0 1.672500 -1.892698 -1.152681 + 5 6 0 0.587568 -2.503601 -0.515814 + 6 6 0 -0.729537 -2.226780 -0.883950 + 7 1 0 -0.097295 0.027826 -3.366918 + 8 1 0 2.228484 -0.465337 -2.677680 + 9 6 0 3.086900 -2.239647 -0.792808 + 10 1 0 3.155556 -2.671672 0.212041 + 11 1 0 3.498061 -2.973081 -1.499179 + 12 1 0 3.739191 -1.356480 -0.828022 + 13 1 0 0.768376 -3.216746 0.293722 + 14 1 0 -1.558828 -2.704028 -0.357607 + 15 53 0 -2.922009 -0.965142 -2.552283 + 16 35 0 -3.147456 -1.798906 2.176207 + 17 28 0 -1.707674 -0.159944 1.486788 + 18 7 0 -1.660553 1.405824 0.283394 + 19 6 0 -2.735526 1.992687 -0.269052 + 20 6 0 -2.579516 2.955754 -1.269498 + 21 6 0 -1.302477 3.307981 -1.693039 + 22 6 0 -0.200474 2.706608 -1.096103 + 23 6 0 -0.417599 1.758496 -0.097506 + 24 6 0 0.665351 1.070722 0.632604 + 25 6 0 2.020660 1.351315 0.455844 + 26 6 0 2.948688 0.662199 1.225467 + 27 6 0 2.501046 -0.289695 2.136525 + 28 6 0 1.132028 -0.533481 2.263527 + 29 7 0 0.246071 0.149602 1.518833 + 30 6 0 -4.074864 1.577612 0.238838 + 31 1 0 -3.463969 3.414379 -1.714224 + 32 1 0 -1.165699 4.049754 -2.482993 + 33 1 0 0.810834 2.966811 -1.407774 + 34 1 0 2.344802 2.101182 -0.265112 + 35 1 0 4.016349 0.864488 1.115646 + 36 1 0 3.205317 -0.849014 2.754597 + 37 6 0 0.586625 -1.540193 3.219777 + 38 1 0 -4.190174 1.883774 1.290917 + 39 1 0 -4.169143 0.480334 0.223461 + 40 1 0 -4.885339 2.024260 -0.352480 + 41 1 0 -0.083214 -2.242431 2.699415 + 42 1 0 -0.037523 -1.046476 3.980795 + 43 1 0 1.389325 -2.095103 3.722306 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395957 0.000000 + 3 C 2.407595 1.392587 0.000000 + 4 C 2.808335 2.436761 1.401490 0.000000 + 5 C 2.405160 2.781892 2.398601 1.398527 0.000000 + 6 C 1.394989 2.423103 2.787696 2.440002 1.395320 + 7 H 2.163181 1.091862 2.159929 3.423950 3.873752 + 8 H 3.395772 2.149130 1.094362 2.161503 3.394228 + 9 C 4.307445 3.808763 2.521965 1.500137 2.528450 + 10 H 4.834475 4.584585 3.414597 2.160723 2.674432 + 11 H 4.778647 4.237156 2.978779 2.149409 3.107794 + 12 H 4.833246 4.092468 2.724968 2.159664 3.368395 + 13 H 3.391217 3.875725 3.394773 2.159311 1.093900 + 14 H 2.166829 3.415809 3.879468 3.425183 2.161531 + 15 I 2.084269 3.028724 4.338481 4.891703 4.339493 + 16 Br 4.666647 5.848213 6.344730 5.858521 4.657679 + 17 Ni 3.679537 4.463057 4.866291 4.625452 3.843342 + 18 N 3.580519 3.943436 4.584742 4.904264 4.579998 + 19 C 4.108984 4.520793 5.429537 5.942029 5.596468 + 20 C 4.622784 4.698593 5.660545 6.449866 6.356336 + 21 C 4.653229 4.318913 5.080797 6.015774 6.223553 + 22 C 4.189016 3.707180 4.149435 4.966372 5.301323 + 23 C 3.627711 3.508706 3.877174 4.337411 4.398956 + 24 C 3.866900 3.690554 3.542757 3.603256 3.755090 + 25 C 4.665835 4.119754 3.558248 3.637609 4.225903 + 26 C 5.405190 4.931153 4.072754 3.716416 4.316160 + 27 C 5.440163 5.294667 4.496668 3.751665 3.949390 + 28 C 4.750935 4.938893 4.462853 3.716189 3.450007 + 29 N 3.937629 4.168769 4.023414 3.652763 3.360936 + 30 C 4.771373 5.508798 6.500276 6.856498 6.242121 + 31 H 5.362649 5.494147 6.562705 7.407004 7.271425 + 32 H 5.409913 4.900470 5.644342 6.718470 7.063299 + 33 H 4.676753 3.897020 4.051176 4.941900 5.547148 + 34 H 5.047945 4.255696 3.734069 4.146185 4.935053 + 35 H 6.235880 5.596299 4.582777 4.270950 5.075650 + 36 H 6.287326 6.162892 5.246602 4.325001 4.503983 + 37 C 5.377215 5.865960 5.480710 4.519046 3.857823 + 38 H 5.569992 6.308925 7.166417 7.389443 6.733510 + 39 H 4.257109 5.224316 6.232012 6.453668 5.663629 + 40 H 5.389416 6.084282 7.194358 7.680373 7.104992 + 41 H 4.794809 5.490392 5.247278 4.247763 3.294822 + 42 H 5.983645 6.554669 6.316974 5.476573 4.767961 + 43 H 6.166080 6.570066 5.999141 4.887397 4.332591 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.412933 0.000000 + 8 H 3.882014 2.475380 0.000000 + 9 C 3.817547 4.680446 2.727232 0.000000 + 10 H 4.061166 5.538707 3.752048 1.095938 0.000000 + 11 H 4.336825 5.041872 3.047863 1.098152 1.770997 + 12 H 4.553030 4.804261 2.549040 1.098502 1.775412 + 13 H 2.147251 4.967587 4.304811 2.740588 2.449981 + 14 H 1.092028 4.319150 4.973751 4.689119 4.748785 + 15 I 3.030182 3.103003 5.176206 6.389610 6.891338 + 16 Br 3.923515 6.585337 7.364737 6.919284 6.659402 + 17 Ni 3.293776 5.117327 5.738414 5.701724 5.620032 + 18 N 3.927505 4.203265 5.233909 6.081610 6.310782 + 19 C 4.712323 4.518597 6.040262 7.217175 7.529445 + 20 C 5.516315 4.374169 6.066605 7.702447 8.170308 + 21 C 5.622852 3.874759 5.260716 7.131145 7.698028 + 22 C 4.966209 3.513278 4.296796 5.946785 6.473027 + 23 C 4.074092 3.713068 4.313292 5.361913 5.699969 + 24 C 3.888337 4.203027 3.969993 4.342147 4.514810 + 25 C 4.707589 4.566275 3.628001 3.948545 4.187106 + 26 C 5.130806 5.547111 4.126086 3.537406 3.490633 + 27 C 4.828274 6.094266 4.825112 3.567426 3.131427 + 28 C 4.029801 5.790355 5.061856 4.009203 3.588192 + 29 N 3.517437 4.899315 4.681754 4.372928 4.258215 + 30 C 5.188956 5.587877 7.239607 8.180869 8.386663 + 31 H 6.323697 5.053181 6.955894 8.702350 9.196120 + 32 H 6.491691 4.254259 5.651940 7.778039 8.432913 + 33 H 5.442474 3.646996 3.924543 5.715406 6.317754 + 34 H 5.344696 4.459130 3.524349 4.435310 4.864682 + 35 H 6.006476 6.141291 4.399343 3.760549 3.749919 + 36 H 5.533565 7.010638 5.532725 3.812081 3.128762 + 37 C 4.363973 6.805217 6.215385 4.779273 4.114138 + 38 H 5.796785 6.472375 7.903623 8.619763 8.710673 + 39 H 4.515054 5.447525 7.088056 7.815450 7.974114 + 40 H 5.968626 5.999829 7.887402 9.051596 9.328797 + 41 H 3.641219 6.477241 6.116792 4.716487 4.106204 + 42 H 5.053488 7.426075 7.057464 5.828633 5.200050 + 43 H 5.071933 7.548109 6.657337 4.825858 3.971645 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.766916 0.000000 + 13 H 3.274911 3.680304 0.000000 + 14 H 5.191117 5.486910 2.470423 0.000000 + 15 I 6.808682 6.891866 5.175753 3.114256 0.000000 + 16 Br 7.684402 7.526423 4.570313 3.124612 4.806726 + 17 Ni 6.627927 6.038078 4.110751 3.145841 4.293839 + 18 N 6.997405 6.166264 5.221873 4.160783 3.905613 + 19 C 8.064097 7.311042 6.303352 4.842684 3.741213 + 20 C 8.493572 7.662657 7.193872 5.822927 4.139597 + 21 C 7.907875 6.922707 7.127954 6.163875 4.649814 + 22 C 6.789735 5.665820 6.160877 5.627209 4.796766 + 23 C 6.299595 5.245535 5.129584 4.613478 4.440294 + 24 C 5.377833 4.180100 4.302074 4.491795 5.211276 + 25 C 4.970436 3.454536 4.739376 5.469940 6.232559 + 26 C 4.576108 2.986097 4.546221 5.844254 7.168314 + 27 C 4.627412 3.385199 3.868552 5.341561 7.200742 + 28 C 5.070278 4.127021 3.348475 4.338470 6.309800 + 29 N 5.425401 4.469664 3.620221 3.862886 5.277630 + 30 C 9.004371 8.414662 6.815120 5.001862 3.947788 + 31 H 9.450701 8.685158 8.118892 6.550181 4.491800 + 32 H 8.487565 7.484934 8.015786 7.091219 5.314001 + 33 H 6.520112 5.253783 6.413523 6.235107 5.541143 + 34 H 5.347997 3.770493 5.574745 6.191682 6.509439 + 35 H 4.672566 2.964349 5.280280 6.781399 8.058664 + 36 H 4.763609 3.657554 4.195324 5.985313 8.106824 + 37 C 5.726969 5.133917 3.377227 4.330723 6.779224 + 38 H 9.512236 8.824057 7.183100 5.539815 4.949218 + 39 H 8.583680 8.186651 6.168665 4.158310 3.368901 + 40 H 9.826989 9.275670 7.736292 5.781212 4.198848 + 41 H 5.566647 5.276220 2.731639 3.425769 6.104962 + 42 H 6.800167 6.122450 4.353625 4.887083 7.141988 + 43 H 5.699255 5.174255 3.660443 5.070314 7.696420 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.287896 0.000000 + 18 N 4.007981 1.975350 0.000000 + 19 C 4.530470 2.961971 1.343567 0.000000 + 20 C 5.899341 4.250269 2.378707 1.397401 0.000000 + 21 C 6.667481 4.722498 2.766352 2.410677 1.390784 + 22 C 6.300188 4.142474 2.393090 2.760468 2.398328 + 23 C 5.027624 2.802622 1.346996 2.336035 2.735119 + 24 C 5.015472 2.806316 2.375725 3.637165 4.207196 + 25 C 6.292294 4.152977 3.685653 4.853672 5.168427 + 26 C 6.642583 4.735600 4.762938 6.026116 6.484310 + 27 C 5.846782 4.260554 4.860842 6.198206 6.924308 + 28 C 4.463508 2.967618 3.934506 5.268155 6.199402 + 29 N 3.967978 1.978375 2.596078 3.934897 4.861401 + 30 C 4.001794 3.190622 2.420825 1.491330 2.531880 + 31 H 6.512601 5.109484 3.358136 2.154149 1.091043 + 32 H 7.735782 5.811579 3.858515 3.405497 2.160621 + 33 H 7.157166 4.949542 3.377052 3.849970 3.393186 + 34 H 7.164888 4.960283 4.102103 5.081488 5.097841 + 35 H 7.716123 5.826804 5.763064 6.984127 7.318998 + 36 H 6.449384 5.120511 5.904899 7.246471 8.008364 + 37 C 3.885786 3.189380 4.727703 5.974099 7.098702 + 38 H 3.928503 3.221483 2.764511 2.135736 3.209219 + 39 H 3.170488 2.839856 2.674537 2.141271 3.299022 + 40 H 4.902152 4.272143 3.344554 2.151663 2.650551 + 41 H 3.140070 2.906215 4.651335 5.812295 7.000351 + 42 H 3.673468 3.129763 4.724276 5.880216 7.074260 + 43 H 4.802138 4.281797 5.777920 7.046656 8.135167 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390105 0.000000 + 23 C 2.393666 1.394007 0.000000 + 24 C 3.779721 2.532628 1.476101 0.000000 + 25 C 4.414689 3.029652 2.533199 1.395292 0.000000 + 26 C 5.795709 4.414353 3.779420 2.394161 1.388682 + 27 C 6.486573 5.169712 4.207668 2.735377 2.397577 + 28 C 6.028106 4.853952 3.637167 2.334773 2.758594 + 29 N 4.763347 3.684504 2.375195 1.345235 2.392326 + 30 C 3.796374 4.250600 3.677150 4.783474 6.103582 + 31 H 2.164213 3.396088 3.825715 5.296377 6.248726 + 32 H 1.092228 2.158510 3.391174 4.683409 5.105998 + 33 H 2.159596 1.089765 2.164688 2.789169 2.747104 + 34 H 4.098534 2.745089 2.788617 2.165249 1.089563 + 35 H 6.492247 5.105569 4.683042 3.391909 2.157571 + 36 H 7.575109 6.250580 5.297086 3.826182 3.395457 + 37 C 7.156064 6.105871 4.784787 3.676484 4.249306 + 38 H 4.389892 4.721507 4.021907 4.966946 6.289302 + 39 H 4.459410 4.737919 3.976280 4.887564 6.255100 + 40 H 4.035088 4.792341 4.482894 5.717497 6.985632 + 41 H 7.182432 6.238004 4.893056 3.976058 4.730212 + 42 H 7.263181 6.315623 4.964360 4.023300 4.734005 + 43 H 8.109566 6.985767 5.718930 4.482503 4.790214 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391586 0.000000 + 28 C 2.409870 1.396343 0.000000 + 29 N 2.766397 2.378957 1.343909 0.000000 + 30 C 7.151343 7.094410 5.972253 4.727376 0.000000 + 31 H 7.572215 8.008111 7.247847 5.905575 2.749791 + 32 H 6.492794 7.322280 6.986776 5.763583 4.688613 + 33 H 4.100685 5.101344 5.082682 4.101298 5.339592 + 34 H 2.158050 3.392428 3.847894 3.375766 6.460666 + 35 H 1.092191 2.161128 3.404593 3.858576 8.169765 + 36 H 2.165147 1.091260 2.153889 3.358792 8.075803 + 37 C 3.795674 2.530254 1.491759 2.421693 6.351078 + 38 H 7.242919 7.086004 5.925785 4.768603 1.101773 + 39 H 7.190313 6.981703 5.769931 4.613186 1.101429 + 40 H 8.106608 8.130696 7.042317 5.774731 1.098190 + 41 H 4.449924 3.287616 2.141803 2.687755 6.048176 + 42 H 4.407818 3.227752 2.140099 2.751779 6.098214 + 43 H 4.033426 2.647663 2.152417 3.346793 7.448540 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505345 0.000000 + 33 H 4.309080 2.497107 0.000000 + 34 H 6.129130 4.586888 2.099535 0.000000 + 35 H 8.394359 7.067513 4.589416 2.495992 0.000000 + 36 H 9.089899 8.398575 6.133466 4.308456 2.505998 + 37 C 8.080808 8.175557 6.463558 5.338094 4.687522 + 38 H 3.449782 5.299181 5.784979 6.721191 8.271437 + 39 H 3.586156 5.393174 5.800316 6.730329 8.242927 + 40 H 2.409786 4.741037 5.869278 7.231078 9.096181 + 41 H 7.931532 8.223181 6.693618 5.792293 5.382163 + 42 H 8.004561 8.308122 6.772213 5.797496 5.319280 + 43 H 9.135902 9.099073 7.230169 5.866962 4.738682 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.748030 0.000000 + 38 H 8.018964 6.185617 0.000000 + 39 H 7.909265 5.973087 1.763392 0.000000 + 40 H 9.130627 7.443704 1.789901 1.796762 0.000000 + 41 H 3.571987 1.101181 5.989704 5.498964 7.111900 + 42 H 3.472544 1.101120 5.750333 5.789559 7.190829 + 43 H 2.405623 1.097628 7.271446 7.054882 8.540751 + 41 42 43 + 41 H 0.000000 + 42 H 1.753377 0.000000 + 43 H 1.798995 1.789505 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1717979 0.1405408 0.1204014 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3602.7839146738 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3602.7121994552 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24486 LenP2D= 63706. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.009637 0.010048 -0.006966 + Rot= 0.999997 -0.002074 0.001001 0.000006 Ang= -0.26 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7805 S= 0.5151 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25803051 A.U. after 24 cycles + NFock= 24 Conv=0.41D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7804 S= 0.5151 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7804, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10421418D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10435402D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.99953895D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24486 LenP2D= 63706. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000288680 -0.000059310 0.000087962 + 2 6 0.000079862 -0.000168169 0.000145046 + 3 6 -0.000197396 -0.000112489 0.000083745 + 4 6 -0.000405242 0.000331626 -0.000018438 + 5 6 -0.000063059 0.000114554 -0.000171516 + 6 6 0.000171192 0.000107913 -0.000138776 + 7 1 0.000076450 -0.000195706 0.000235376 + 8 1 -0.000205158 -0.000147811 0.000167450 + 9 6 -0.001415845 0.001986144 -0.000107851 + 10 1 -0.000178234 -0.000826288 0.001837509 + 11 1 0.001075747 -0.002281767 -0.001808701 + 12 1 0.000432883 0.000913037 0.000020816 + 13 1 -0.000086308 0.000184513 -0.000207697 + 14 1 0.000185409 0.000132493 -0.000145915 + 15 53 0.000262115 -0.000034906 0.000052306 + 16 35 0.000005964 -0.000010515 0.000009215 + 17 28 0.000026063 -0.000009992 -0.000010378 + 18 7 0.000041584 0.000039390 -0.000065674 + 19 6 0.000140715 0.000102113 -0.000146040 + 20 6 0.000094965 -0.000011308 0.000008426 + 21 6 -0.000100954 -0.000001890 0.000038993 + 22 6 -0.000013485 -0.000041021 0.000058088 + 23 6 -0.000038216 0.000044124 -0.000053884 + 24 6 -0.000004750 -0.000005375 -0.000004310 + 25 6 -0.000006688 -0.000000179 0.000004625 + 26 6 -0.000016186 0.000002963 -0.000008089 + 27 6 0.000003909 0.000005277 -0.000031388 + 28 6 0.000001418 0.000015860 -0.000020732 + 29 7 0.000027384 -0.000001693 -0.000001269 + 30 6 -0.000407089 0.000123671 -0.000006136 + 31 1 0.000004818 -0.000023853 0.000017884 + 32 1 -0.000037108 -0.000067995 0.000064761 + 33 1 -0.000074316 -0.000016345 0.000038091 + 34 1 -0.000012438 -0.000003653 0.000001012 + 35 1 -0.000015226 0.000012900 -0.000009444 + 36 1 -0.000002015 0.000019399 -0.000014820 + 37 6 0.000020480 -0.000019765 0.000011059 + 38 1 -0.000098841 -0.000114614 -0.000176635 + 39 1 0.000045059 0.000166741 -0.000025662 + 40 1 0.000345830 -0.000188598 0.000322987 + 41 1 0.000030473 0.000011731 0.000004826 + 42 1 0.000033951 0.000009580 -0.000009058 + 43 1 -0.000016394 0.000019214 -0.000027762 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002281767 RMS 0.000416388 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 59 Step number 1 out of a maximum of 40 + Point Number: 59 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.28321 + NET REACTION COORDINATE UP TO THIS POINT = 16.26785 + # OF POINTS ALONG THE PATH = 59 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.958761 -1.316793 -1.937237 + 2 6 0 0.111701 -0.681110 -2.567117 + 3 6 0 1.412360 -0.972193 -2.165066 + 4 6 0 1.671154 -1.898788 -1.147173 + 5 6 0 0.577505 -2.503569 -0.519970 + 6 6 0 -0.734139 -2.218567 -0.897621 + 7 1 0 -0.068639 0.034163 -3.371359 + 8 1 0 2.247881 -0.474048 -2.665176 + 9 6 0 3.079032 -2.260106 -0.773624 + 10 1 0 3.129654 -2.661096 0.253251 + 11 1 0 3.482088 -3.039112 -1.454081 + 12 1 0 3.749430 -1.387609 -0.836125 + 13 1 0 0.747091 -3.218169 0.290111 + 14 1 0 -1.569765 -2.691038 -0.378028 + 15 53 0 -2.904774 -0.941131 -2.579731 + 16 35 0 -3.138359 -1.807738 2.174044 + 17 28 0 -1.703955 -0.164039 1.484744 + 18 7 0 -1.663633 1.404440 0.284360 + 19 6 0 -2.740883 1.990854 -0.264003 + 20 6 0 -2.589118 2.957474 -1.261485 + 21 6 0 -1.313981 3.313962 -1.686282 + 22 6 0 -0.209469 2.713212 -1.093458 + 23 6 0 -0.422332 1.761246 -0.097818 + 24 6 0 0.663907 1.074541 0.628427 + 25 6 0 2.018127 1.358270 0.448398 + 26 6 0 2.949690 0.670948 1.215303 + 27 6 0 2.506456 -0.281942 2.127429 + 28 6 0 1.138354 -0.529343 2.257378 + 29 7 0 0.248968 0.151504 1.514706 + 30 6 0 -4.078798 1.570252 0.243580 + 31 1 0 -3.475581 3.415101 -1.703149 + 32 1 0 -1.180550 4.058440 -2.474054 + 33 1 0 0.800553 2.977324 -1.405594 + 34 1 0 2.338775 2.109110 -0.273086 + 35 1 0 4.016587 0.875721 1.102815 + 36 1 0 3.213502 -0.839321 2.744095 + 37 6 0 0.597939 -1.537056 3.215525 + 38 1 0 -4.191066 1.858035 1.300521 + 39 1 0 -4.175701 0.474535 0.210075 + 40 1 0 -4.888872 2.028169 -0.336183 + 41 1 0 -0.076011 -2.237823 2.698563 + 42 1 0 -0.019940 -1.043407 3.982112 + 43 1 0 1.403569 -2.093301 3.711987 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395253 0.000000 + 3 C 2.406838 1.392152 0.000000 + 4 C 2.807021 2.435339 1.400592 0.000000 + 5 C 2.403580 2.780133 2.397590 1.398289 0.000000 + 6 C 1.394437 2.422073 2.786992 2.439255 1.394365 + 7 H 2.161967 1.091303 2.158994 3.422014 3.871434 + 8 H 3.394505 2.148431 1.093779 2.160285 3.392789 + 9 C 4.306693 3.809842 2.524406 1.500737 2.526114 + 10 H 4.829132 4.580705 3.413173 2.160908 2.671357 + 11 H 4.787584 4.261282 3.010220 2.161946 3.097736 + 12 H 4.835755 4.090055 2.720396 2.162704 3.377341 + 13 H 3.389136 3.873519 3.393360 2.158806 1.093456 + 14 H 2.166335 3.414564 3.878273 3.423857 2.160106 + 15 I 2.083480 3.027688 4.337114 4.889627 4.337061 + 16 Br 4.679135 5.857542 6.343111 5.845527 4.642148 + 17 Ni 3.687019 4.470072 4.866790 4.618192 3.833710 + 18 N 3.582938 3.953764 4.594541 4.907281 4.576262 + 19 C 4.112931 4.536624 5.444549 5.947720 5.592589 + 20 C 4.624291 4.715760 5.680719 6.461135 6.356126 + 21 C 4.651134 4.332325 5.102283 6.031122 6.227492 + 22 C 4.185013 3.714329 4.166639 4.980981 5.306884 + 23 C 3.625678 3.513934 3.887325 4.345075 4.400742 + 24 C 3.864474 3.687648 3.543008 3.606659 3.758877 + 25 C 4.659299 4.109362 3.553618 3.643441 4.234020 + 26 C 5.400519 4.918225 4.060812 3.717458 4.326198 + 27 C 5.440602 5.285163 4.483192 3.746324 3.957929 + 28 C 4.755288 4.934856 4.453000 3.708130 3.453372 + 29 N 3.940865 4.168138 4.019565 3.648549 3.361139 + 30 C 4.777617 5.525299 6.512943 6.857870 6.233794 + 31 H 5.364700 5.513073 6.584352 7.418585 7.270356 + 32 H 5.406522 4.913441 5.667973 6.736571 7.068886 + 33 H 4.670896 3.899716 4.068143 4.959960 5.556462 + 34 H 5.037851 4.243555 3.732594 4.156079 4.943665 + 35 H 6.229215 5.580346 4.569008 4.273337 5.087270 + 36 H 6.288928 6.152655 5.230834 4.317786 4.513571 + 37 C 5.387280 5.865835 5.471116 4.507302 3.858560 + 38 H 5.568698 6.318202 7.170695 7.380416 6.713944 + 39 H 4.262454 5.237378 6.241855 6.454495 5.656416 + 40 H 5.403510 6.109255 7.214743 7.688475 7.102936 + 41 H 4.808138 5.494177 5.241370 4.237596 3.294945 + 42 H 5.999568 6.560563 6.312239 5.468185 4.770509 + 43 H 6.172301 6.564325 5.983036 4.870409 4.331301 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411314 0.000000 + 8 H 3.880727 2.474518 0.000000 + 9 C 3.815412 4.681851 2.731078 0.000000 + 10 H 4.055765 5.534555 3.752055 1.103552 0.000000 + 11 H 4.331225 5.072340 3.093472 1.110102 1.783841 + 12 H 4.560336 4.798594 2.536666 1.102085 1.786794 + 13 H 2.145682 4.964821 4.303056 2.736305 2.447099 + 14 H 1.091547 4.317421 4.971972 4.685457 4.741724 + 15 I 3.028696 3.101860 5.174488 6.388087 6.884649 + 16 Br 3.922267 6.600551 7.362633 6.895602 6.611025 + 17 Ni 3.292004 5.127892 5.738898 5.689524 5.578139 + 18 N 3.922654 4.217339 5.246753 6.086139 6.285312 + 19 C 4.706137 4.541496 6.060457 7.225080 7.508089 + 20 C 5.510422 4.398879 6.094445 7.719396 8.158867 + 21 C 5.618459 3.891972 5.290947 7.155539 7.694738 + 22 C 4.963474 3.519371 4.320589 5.970797 6.468891 + 23 C 4.071341 3.718063 4.326419 5.374712 5.683041 + 24 C 3.889463 4.197297 3.969247 4.349534 4.491731 + 25 C 4.709617 4.549549 3.620016 3.963774 4.174791 + 26 C 5.136569 5.527502 4.106296 3.544522 3.472816 + 27 C 4.837654 6.080108 4.803418 3.557679 3.092134 + 28 C 4.039025 5.784207 5.046350 3.993588 3.539233 + 29 N 3.521798 4.897783 4.675295 4.365957 4.219045 + 30 C 5.181143 5.613264 7.257196 8.181740 8.358599 + 31 H 6.316851 5.081429 6.986344 8.719802 9.185685 + 32 H 6.487314 4.270399 5.686309 7.807658 8.436125 + 33 H 5.441562 3.644438 3.948832 5.746436 6.322046 + 34 H 5.344308 4.438507 3.521798 4.459660 4.863886 + 35 H 6.012134 6.116824 4.375838 3.772724 3.743993 + 36 H 5.545113 6.995298 5.506910 3.796190 3.087102 + 37 C 4.376854 6.804417 6.199592 4.753097 4.055628 + 38 H 5.779347 6.492101 7.913621 8.609035 8.666733 + 39 H 4.508231 5.467043 7.101358 7.815183 7.949985 + 40 H 5.967562 6.035147 7.913188 9.059148 9.307707 + 41 H 3.655960 6.481198 6.105823 4.691575 4.054010 + 42 H 5.069800 7.432164 7.046532 5.805257 5.142107 + 43 H 5.082713 7.541041 6.633480 4.791212 3.906996 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.783481 0.000000 + 13 H 3.248765 3.692343 0.000000 + 14 H 5.176897 5.495690 2.468218 0.000000 + 15 I 6.816203 6.893326 5.172719 3.113185 0.000000 + 16 Br 7.649176 7.528563 4.542603 3.123104 4.837763 + 17 Ni 6.617988 6.051691 4.094201 3.142236 4.308805 + 18 N 7.017533 6.192921 5.213457 4.149760 3.904504 + 19 C 8.089635 7.339312 6.293404 4.827487 3.739785 + 20 C 8.535554 7.696615 7.188624 5.807346 4.127533 + 21 C 7.963525 6.961729 7.129017 6.151176 4.629761 + 22 C 6.844477 5.705772 6.165270 5.618555 4.777855 + 23 C 6.334617 5.278634 5.129582 4.606294 4.430040 + 24 C 5.403806 4.210409 4.306825 4.492419 5.204873 + 25 C 5.009947 3.491025 4.752302 5.472918 6.220270 + 26 C 4.601478 3.014232 4.564280 5.853813 7.160715 + 27 C 4.623965 3.398548 3.884911 5.356924 7.202312 + 28 C 5.056378 4.138127 3.354551 4.353412 6.317759 + 29 N 5.426490 4.488709 3.619732 3.869144 5.282458 + 30 C 9.016390 8.437764 6.798555 4.983998 3.956825 + 31 H 9.493580 8.718861 8.111987 6.532459 4.480064 + 32 H 8.553114 7.526417 8.019068 7.078154 5.289595 + 33 H 6.587145 5.298379 6.423583 6.229336 5.519269 + 34 H 5.404266 3.812348 5.588430 6.191051 6.489945 + 35 H 4.706306 2.992243 5.301889 6.791317 8.047816 + 36 H 4.747199 3.661394 4.214752 6.004677 8.110905 + 37 C 5.690317 5.135182 3.377341 4.352498 6.797729 + 38 H 9.510371 8.840301 7.153612 5.512060 4.954415 + 39 H 8.588182 8.207912 6.154377 4.142176 3.376741 + 40 H 9.848858 9.302567 7.725309 5.769674 4.217451 + 41 H 5.526897 5.277394 2.727493 3.449945 6.127292 + 42 H 6.767513 6.127155 4.353022 4.911972 7.168717 + 43 H 5.648280 5.165887 3.661356 5.091781 7.712006 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.287880 0.000000 + 18 N 4.007968 1.975519 0.000000 + 19 C 4.531155 2.962584 1.343522 0.000000 + 20 C 5.900151 4.250781 2.378672 1.397268 0.000000 + 21 C 6.668004 4.722708 2.766217 2.410298 1.390507 + 22 C 6.300314 4.142365 2.392877 2.760045 2.398047 + 23 C 5.027505 2.802460 1.346922 2.335812 2.734968 + 24 C 5.015346 2.806088 2.375849 3.637122 4.207063 + 25 C 6.292122 4.152749 3.685701 4.853437 5.167965 + 26 C 6.642846 4.735632 4.763130 6.026037 6.483910 + 27 C 5.847578 4.260810 4.861114 6.198316 6.924120 + 28 C 4.464472 2.968017 3.934901 5.268513 6.199544 + 29 N 3.968292 1.978477 2.596467 3.935254 4.861630 + 30 C 4.002741 3.191886 2.421194 1.491497 2.531551 + 31 H 6.513401 5.109948 3.357992 2.153927 1.091011 + 32 H 7.736270 5.811657 3.858229 3.404977 2.160211 + 33 H 7.157210 4.949220 3.376703 3.849431 3.392791 + 34 H 7.164436 4.959923 4.102021 5.081042 5.097135 + 35 H 7.716329 5.826798 5.763186 6.983918 7.318399 + 36 H 6.450498 5.120873 5.905184 7.246602 8.008166 + 37 C 3.888170 3.190531 4.728512 5.975031 7.099419 + 38 H 3.912688 3.210676 2.761566 2.137383 3.215413 + 39 H 3.184655 2.853435 2.679689 2.140719 3.293588 + 40 H 4.907109 4.273787 3.343095 2.149526 2.647388 + 41 H 3.136569 2.902437 4.649193 5.810341 6.999201 + 42 H 3.684812 3.137839 4.729381 5.885555 7.078350 + 43 H 4.803741 4.282449 5.778455 7.047362 8.135559 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390067 0.000000 + 23 C 2.393571 1.393862 0.000000 + 24 C 3.779540 2.532373 1.476113 0.000000 + 25 C 4.414129 3.029087 2.533097 1.395286 0.000000 + 26 C 5.795137 4.413786 3.779361 2.394183 1.388656 + 27 C 6.486190 5.169266 4.207629 2.735332 2.397479 + 28 C 6.028050 4.853750 3.637235 2.334743 2.758530 + 29 N 4.763431 3.684431 2.375320 1.345237 2.392325 + 30 C 3.795932 4.250380 3.677333 4.784045 6.104046 + 31 H 2.164030 3.395859 3.825527 5.296209 6.248243 + 32 H 1.092079 2.158398 3.390943 4.683061 5.105210 + 33 H 2.159482 1.089646 2.164388 2.788637 2.746109 + 34 H 4.097733 2.744357 2.788448 2.165234 1.089548 + 35 H 6.491459 5.104855 4.682913 3.391908 2.157536 + 36 H 7.574701 6.250122 5.297046 3.826140 3.395372 + 37 C 7.156501 6.106063 4.785183 3.676665 4.249333 + 38 H 4.395262 4.723936 4.020954 4.963500 6.287285 + 39 H 4.455104 4.737285 3.979724 4.894573 6.261093 + 40 H 4.031857 4.789526 4.480854 5.716051 6.983621 + 41 H 7.182044 6.237787 4.892058 3.975513 4.730808 + 42 H 7.265802 6.317398 4.967275 4.024991 4.733804 + 43 H 8.109554 6.985468 5.718921 4.482261 4.789784 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391556 0.000000 + 28 C 2.409887 1.396352 0.000000 + 29 N 2.766471 2.378982 1.343920 0.000000 + 30 C 7.152107 7.095427 5.973471 4.728442 0.000000 + 31 H 7.571780 8.007886 7.247952 5.905754 2.749017 + 32 H 6.491944 7.321651 6.986524 5.763495 4.687905 + 33 H 4.099667 5.100508 5.082144 4.100934 5.339259 + 34 H 2.157969 3.392303 3.847816 3.375754 6.460848 + 35 H 1.092179 2.161137 3.404621 3.858639 8.170430 + 36 H 2.165112 1.091265 2.153884 3.358807 8.076896 + 37 C 3.795642 2.530159 1.491837 2.421941 6.352927 + 38 H 7.239256 7.079554 5.917589 4.761515 1.101157 + 39 H 7.198630 6.992835 5.782595 4.624296 1.100504 + 40 H 8.105074 8.129999 7.042363 5.774519 1.096373 + 41 H 4.451503 3.289499 2.142016 2.686264 6.045716 + 42 H 4.406013 3.225269 2.140237 2.754671 6.105912 + 43 H 4.032988 2.647302 2.152253 3.346684 7.450357 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505064 0.000000 + 33 H 4.308771 2.497035 0.000000 + 34 H 6.128412 4.585826 2.098214 0.000000 + 35 H 8.393717 7.066394 4.588217 2.495878 0.000000 + 36 H 9.089660 8.397906 6.132619 4.308337 2.506015 + 37 C 8.081508 8.175811 6.463391 5.338112 4.687450 + 38 H 3.458093 5.305884 5.787238 6.721465 8.268591 + 39 H 3.577363 5.387008 5.799780 6.733772 8.250547 + 40 H 2.406152 4.737525 5.866352 7.228376 9.094287 + 41 H 7.930177 8.223071 6.694045 5.792902 5.384230 + 42 H 8.008866 8.310110 6.772508 5.797293 5.316668 + 43 H 9.136318 9.098829 7.229420 5.866487 4.738220 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747772 0.000000 + 38 H 8.011695 6.174823 0.000000 + 39 H 7.921351 5.988895 1.761641 0.000000 + 40 H 9.130119 7.445169 1.787366 1.794656 0.000000 + 41 H 3.574741 1.101151 5.971955 5.509712 7.111400 + 42 H 3.468355 1.101417 5.745222 5.814014 7.196440 + 43 H 2.405231 1.097691 7.261416 7.070038 8.542190 + 41 42 43 + 41 H 0.000000 + 42 H 1.754215 0.000000 + 43 H 1.799187 1.789308 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1715819 0.1404344 0.1202472 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3602.0209184281 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3601.9492274476 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24485 LenP2D= 63709. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.23D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.008411 0.007665 -0.006301 + Rot= 0.999998 -0.001616 0.000865 -0.000246 Ang= -0.21 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7804 S= 0.5151 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25804132 A.U. after 21 cycles + NFock= 21 Conv=0.47D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7804 S= 0.5151 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7804, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10444930D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10472608D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.99988610D-01 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24485 LenP2D= 63709. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000019887 0.000049488 -0.000075828 + 2 6 -0.000024408 0.000061640 -0.000013469 + 3 6 0.000116619 0.000010248 0.000030202 + 4 6 0.000374542 -0.000503146 -0.000060036 + 5 6 0.000031564 -0.000015990 0.000049620 + 6 6 -0.000038439 0.000013057 0.000017567 + 7 1 0.000016421 0.000056620 -0.000066951 + 8 1 0.000078308 0.000017306 -0.000029010 + 9 6 0.001670970 -0.002869002 0.000196022 + 10 1 0.000284302 0.001171522 -0.002685925 + 11 1 -0.001687003 0.003353610 0.002628121 + 12 1 -0.000683128 -0.001412445 0.000088419 + 13 1 -0.000007257 -0.000028110 0.000024068 + 14 1 -0.000070741 -0.000015749 0.000003881 + 15 53 -0.000040401 0.000034881 -0.000053840 + 16 35 0.000011384 -0.000004739 -0.000010335 + 17 28 -0.000001402 0.000016188 -0.000002400 + 18 7 0.000014167 0.000009152 0.000007962 + 19 6 0.000001933 -0.000011542 0.000116409 + 20 6 -0.000050432 -0.000004296 0.000026665 + 21 6 0.000042987 0.000010158 -0.000010135 + 22 6 -0.000014674 0.000008319 -0.000001653 + 23 6 0.000013737 -0.000001467 0.000000077 + 24 6 0.000005950 0.000004428 -0.000004571 + 25 6 -0.000006069 -0.000001037 0.000003151 + 26 6 -0.000009646 0.000006508 -0.000011364 + 27 6 -0.000006818 0.000020850 -0.000002753 + 28 6 -0.000011027 0.000016829 0.000010131 + 29 7 0.000018281 0.000005501 -0.000007170 + 30 6 0.000440170 0.000171530 0.000210815 + 31 1 -0.000002431 0.000010519 0.000019068 + 32 1 -0.000008332 0.000008271 0.000000905 + 33 1 -0.000008490 0.000000466 -0.000010606 + 34 1 -0.000009167 -0.000000709 -0.000000974 + 35 1 -0.000009393 0.000002943 -0.000014737 + 36 1 -0.000000611 0.000015022 -0.000024607 + 37 6 0.000033243 0.000071745 0.000127218 + 38 1 0.000102513 0.000026248 0.000170898 + 39 1 0.000018796 -0.000460079 -0.000090198 + 40 1 -0.000592527 0.000208167 -0.000369552 + 41 1 -0.000006260 0.000020163 0.000030453 + 42 1 0.000080024 -0.000086378 -0.000169377 + 43 1 -0.000047368 0.000013309 -0.000046163 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003353610 RMS 0.000589382 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 60 Step number 1 out of a maximum of 40 + Point Number: 60 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.28092 + NET REACTION COORDINATE UP TO THIS POINT = 16.54877 + # OF POINTS ALONG THE PATH = 60 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.950436 -1.306833 -1.949414 + 2 6 0 0.131991 -0.679444 -2.568430 + 3 6 0 1.426439 -0.983146 -2.153769 + 4 6 0 1.667222 -1.914269 -1.134299 + 5 6 0 0.562062 -2.509540 -0.517744 + 6 6 0 -0.743922 -2.211892 -0.908120 + 7 1 0 -0.034273 0.038475 -3.374103 + 8 1 0 2.271566 -0.491628 -2.645478 + 9 6 0 3.068948 -2.285446 -0.750796 + 10 1 0 3.119277 -2.692953 0.264009 + 11 1 0 3.467460 -3.044361 -1.433792 + 12 1 0 3.742931 -1.420050 -0.802823 + 13 1 0 0.717478 -3.226648 0.293430 + 14 1 0 -1.588884 -2.677825 -0.396831 + 15 53 0 -2.887636 -0.913970 -2.611621 + 16 35 0 -3.127797 -1.814404 2.170778 + 17 28 0 -1.699490 -0.164470 1.483045 + 18 7 0 -1.665717 1.406693 0.285983 + 19 6 0 -2.745810 1.992335 -0.257812 + 20 6 0 -2.598772 2.963172 -1.251947 + 21 6 0 -1.325522 3.322269 -1.680230 + 22 6 0 -0.218166 2.720952 -1.093206 + 23 6 0 -0.426236 1.766586 -0.098907 + 24 6 0 0.663352 1.080660 0.623107 + 25 6 0 2.016545 1.366614 0.438995 + 26 6 0 2.951541 0.680716 1.202981 + 27 6 0 2.512627 -0.272717 2.116602 + 28 6 0 1.145383 -0.522755 2.250318 + 29 7 0 0.252670 0.156353 1.510051 + 30 6 0 -4.081187 1.560122 0.247956 + 31 1 0 -3.487268 3.420863 -1.689481 + 32 1 0 -1.195757 4.068669 -2.466753 + 33 1 0 0.790362 2.986630 -1.408533 + 34 1 0 2.333747 2.118005 -0.283423 + 35 1 0 4.017776 0.887102 1.087111 + 36 1 0 3.222475 -0.828866 2.731121 + 37 6 0 0.609537 -1.531128 3.210242 + 38 1 0 -4.188805 1.823269 1.312457 + 39 1 0 -4.173448 0.463249 0.189925 + 40 1 0 -4.897253 2.026799 -0.318967 + 41 1 0 -0.067785 -2.230900 2.696336 + 42 1 0 -0.004291 -1.037856 3.979881 + 43 1 0 1.417065 -2.088432 3.702155 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395868 0.000000 + 3 C 2.407503 1.392758 0.000000 + 4 C 2.808117 2.436895 1.401529 0.000000 + 5 C 2.404960 2.782000 2.398667 1.398523 0.000000 + 6 C 1.395017 2.423273 2.787817 2.439949 1.395200 + 7 H 2.163088 1.091861 2.160233 3.424181 3.873859 + 8 H 3.395638 2.149184 1.094352 2.161666 3.394352 + 9 C 4.306949 3.809035 2.522330 1.499894 2.527648 + 10 H 4.835611 4.582664 3.410981 2.161037 2.680322 + 11 H 4.775215 4.243299 2.988769 2.146547 3.092979 + 12 H 4.832720 4.087145 2.716997 2.159328 3.374342 + 13 H 3.390867 3.875731 3.394806 2.159343 1.093802 + 14 H 2.167429 3.416252 3.879554 3.424778 2.160905 + 15 I 2.084611 3.029029 4.338855 4.891810 4.339422 + 16 Br 4.687698 5.862973 6.335122 5.824579 4.618054 + 17 Ni 3.694300 4.475932 4.864985 4.609451 3.823235 + 18 N 3.587736 3.966282 4.607076 4.914720 4.576664 + 19 C 4.119393 4.556216 5.464047 5.958577 5.592536 + 20 C 4.629948 4.739076 5.708681 6.480893 6.362429 + 21 C 4.652068 4.350512 5.131680 6.056062 6.238938 + 22 C 4.182388 3.723116 4.189256 5.004163 5.319583 + 23 C 3.625613 3.520401 3.900755 4.359277 4.408787 + 24 C 3.862939 3.683235 3.542971 3.614669 3.768466 + 25 C 4.653471 4.096645 3.548524 3.655335 4.249169 + 26 C 5.395681 4.901371 4.045015 3.721062 4.341455 + 27 C 5.440100 5.270899 4.463248 3.738684 3.968357 + 28 C 4.758675 4.926646 4.436996 3.696520 3.456840 + 29 N 3.944145 4.164988 4.012452 3.644313 3.363727 + 30 C 4.780112 5.540628 6.524603 6.857567 6.221592 + 31 H 5.371610 5.539323 6.614785 7.439128 7.275968 + 32 H 5.405909 4.931311 5.700413 6.765178 7.082471 + 33 H 4.664414 3.901142 4.088899 4.986270 5.572567 + 34 H 5.029006 4.230213 3.733436 4.174623 4.960640 + 35 H 6.222296 5.560249 4.551500 4.278720 5.104379 + 36 H 6.288803 6.136665 5.206889 4.305622 4.523005 + 37 C 5.394987 5.860586 5.453460 4.487821 3.854533 + 38 H 5.560970 6.324092 7.170890 7.365383 6.685328 + 39 H 4.254147 5.239377 6.240488 6.443569 5.635896 + 40 H 5.417456 6.138170 7.239845 7.699942 7.100845 + 41 H 4.818295 5.492239 5.226195 4.217140 3.287044 + 42 H 6.010331 6.559528 6.298543 5.451321 4.766051 + 43 H 6.177070 6.554152 5.959328 4.846050 4.326189 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.413038 0.000000 + 8 H 3.882124 2.475641 0.000000 + 9 C 3.816823 4.681061 2.728263 0.000000 + 10 H 4.065663 5.535471 3.745606 1.094726 0.000000 + 11 H 4.324937 5.052804 3.068353 1.096014 1.768403 + 12 H 4.557406 4.796462 2.534218 1.098121 1.774079 + 13 H 2.146892 4.967591 4.304963 2.739649 2.460556 + 14 H 1.092003 4.319635 4.973826 4.687713 4.754337 + 15 I 3.030186 3.103258 5.176571 6.389405 6.893260 + 16 Br 3.914138 6.614285 7.355215 6.867104 6.590414 + 17 Ni 3.289790 5.138679 5.737684 5.676846 5.576719 + 18 N 3.920427 4.234366 5.263011 6.092934 6.301091 + 19 C 4.701700 4.569603 6.086468 7.235596 7.524857 + 20 C 5.508173 4.431033 6.131702 7.740942 8.184495 + 21 C 5.617949 3.914055 5.330719 7.184823 7.727820 + 22 C 4.964235 3.525903 4.350745 5.998865 6.503148 + 23 C 4.072350 3.723830 4.343120 5.390754 5.708752 + 24 C 3.894352 4.189334 3.967631 4.359492 4.516711 + 25 C 4.715994 4.528744 3.609996 3.982549 4.210311 + 26 C 5.145909 5.502478 4.080122 3.553751 3.505915 + 27 C 4.849171 6.060642 4.773200 3.547188 3.107678 + 28 C 4.049493 5.774139 5.023751 3.976665 3.542801 + 29 N 3.528361 4.893996 4.665216 4.359499 4.229492 + 30 C 5.167392 5.640234 7.275927 8.179873 8.362750 + 31 H 6.313826 5.118757 7.027495 8.742257 9.210934 + 32 H 6.486828 4.291246 5.731543 7.842639 8.473259 + 33 H 5.443259 3.638008 3.977722 5.780947 6.362303 + 34 H 5.348860 4.414099 3.520420 4.488802 4.905309 + 35 H 6.021501 6.086189 4.345384 3.787247 3.781744 + 36 H 5.557800 6.973697 5.470445 3.777425 3.093882 + 37 C 4.388189 6.799393 6.175140 4.723084 4.040906 + 38 H 5.751584 6.512256 7.922146 8.591480 8.654685 + 39 H 4.485948 5.478640 7.105597 7.803369 7.946756 + 40 H 5.963536 6.077488 7.946514 9.068753 9.320980 + 41 H 3.667373 6.480850 6.085442 4.660986 4.035725 + 42 H 5.081139 7.432393 7.026612 5.777593 5.128716 + 43 H 5.093108 7.530176 6.600940 4.753557 3.883789 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.764197 0.000000 + 13 H 3.252526 3.690383 0.000000 + 14 H 5.174578 5.493185 2.469206 0.000000 + 15 I 6.805373 6.891464 5.175389 3.115001 0.000000 + 16 Br 7.615979 7.496981 4.506108 3.115504 4.872350 + 17 Ni 6.595384 6.035033 4.078463 3.140561 4.328941 + 18 N 7.008496 6.199149 5.210329 4.141910 3.908282 + 19 C 8.084304 7.351542 6.287768 4.813335 3.742612 + 20 C 8.539479 7.722146 7.190242 5.794129 4.118784 + 21 C 7.972916 6.996332 7.138453 6.141465 4.610142 + 22 C 6.851181 5.737814 6.178361 5.613430 4.758604 + 23 C 6.331508 5.294535 5.137547 4.603617 4.422398 + 24 C 5.395337 4.215523 4.320246 4.498783 5.201108 + 25 C 5.006914 3.505427 4.775648 5.482263 6.209534 + 26 C 4.592923 3.010443 4.591929 5.869809 7.154733 + 27 C 4.604239 3.369431 3.907969 5.378130 7.206257 + 28 C 5.032217 4.107805 3.365048 4.373550 6.329039 + 29 N 5.407926 4.473964 3.625039 3.880732 5.291057 + 30 C 9.000646 8.438151 6.778084 4.958580 3.965208 + 31 H 9.499092 8.746221 8.111796 6.516808 4.472211 + 32 H 8.567835 7.568708 8.031235 7.067836 5.264042 + 33 H 6.598511 5.338855 6.442578 6.226588 5.494522 + 34 H 5.409129 3.843620 5.613413 6.196764 6.471184 + 35 H 4.702574 2.995053 5.333369 6.807747 8.037984 + 36 H 4.723869 3.620654 4.238714 6.029254 8.116993 + 37 C 5.659033 5.092660 3.375534 4.377094 6.819472 + 38 H 9.479141 8.826436 7.114190 5.471846 4.958216 + 39 H 8.562900 8.197647 6.127578 4.109816 3.376196 + 40 H 9.845198 9.314916 7.713556 5.751943 4.235911 + 41 H 5.497057 5.236712 2.717004 3.475797 6.153070 + 42 H 6.736986 6.087857 4.347606 4.935184 7.195618 + 43 H 5.612119 5.113826 3.661197 5.117109 7.731338 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.288082 0.000000 + 18 N 4.008191 1.975512 0.000000 + 19 C 4.531581 2.962630 1.343611 0.000000 + 20 C 5.900859 4.251003 2.378749 1.397300 0.000000 + 21 C 6.668123 4.722659 2.766073 2.410231 1.390519 + 22 C 6.299921 4.142107 2.392665 2.760027 2.398157 + 23 C 5.027265 2.802271 1.346840 2.335945 2.735185 + 24 C 5.014927 2.805862 2.375818 3.637245 4.207271 + 25 C 6.291439 4.152490 3.685658 4.853565 5.168117 + 26 C 6.642334 4.735490 4.763087 6.026116 6.484000 + 27 C 5.847574 4.260874 4.861084 6.198344 6.924197 + 28 C 4.464835 2.968229 3.934929 5.268565 6.199697 + 29 N 3.968375 1.978531 2.596517 3.935359 4.861850 + 30 C 3.999203 3.189380 2.420637 1.491926 2.532945 + 31 H 6.514510 5.110350 3.358182 2.154096 1.091028 + 32 H 7.736280 5.811550 3.858048 3.404886 2.160170 + 33 H 7.156351 4.948739 3.376375 3.849324 3.392831 + 34 H 7.163477 4.959547 4.101939 5.081176 5.097263 + 35 H 7.715677 5.826637 5.763147 6.984014 7.318467 + 36 H 6.450676 5.121021 5.905154 7.246607 8.008202 + 37 C 3.889524 3.191014 4.728516 5.974994 7.099515 + 38 H 3.885244 3.190125 2.755569 2.139291 3.225485 + 39 H 3.194505 2.861233 2.681050 2.139328 3.287584 + 40 H 4.907611 4.274879 3.345642 2.152588 2.651463 + 41 H 3.132627 2.899081 4.647071 5.808143 6.998086 + 42 H 3.692177 3.141766 4.730860 5.886937 7.078953 + 43 H 4.803746 4.282406 5.778380 7.047236 8.135648 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390114 0.000000 + 23 C 2.393627 1.393822 0.000000 + 24 C 3.779655 2.532462 1.476143 0.000000 + 25 C 4.414195 3.029159 2.533080 1.395278 0.000000 + 26 C 5.795169 4.413852 3.779339 2.394164 1.388650 + 27 C 6.486236 5.169348 4.207630 2.735320 2.397471 + 28 C 6.028166 4.853870 3.637296 2.334761 2.758537 + 29 N 4.763571 3.684536 2.375396 1.345241 2.392311 + 30 C 3.796940 4.250785 3.677175 4.783437 6.103792 + 31 H 2.164013 3.395946 3.825765 5.296438 6.248384 + 32 H 1.092049 2.158392 3.390936 4.683131 5.105228 + 33 H 2.159500 1.089562 2.164195 2.788622 2.746149 + 34 H 4.097752 2.744368 2.788377 2.165202 1.089538 + 35 H 6.491460 5.104899 4.682880 3.391891 2.157524 + 36 H 7.574709 6.250176 5.297029 3.826111 3.395326 + 37 C 7.156580 6.106140 4.785207 3.676629 4.249281 + 38 H 4.404721 4.728534 4.018967 4.956823 6.283140 + 39 H 4.447714 4.731586 3.977903 4.895250 6.260520 + 40 H 4.035906 4.793240 4.483986 5.718654 6.986484 + 41 H 7.181499 6.237314 4.890988 3.974830 4.730975 + 42 H 7.265893 6.317484 4.967841 4.025145 4.733195 + 43 H 8.109719 6.985674 5.719002 4.482384 4.790087 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391539 0.000000 + 28 C 2.409867 1.396336 0.000000 + 29 N 2.766434 2.378952 1.343919 0.000000 + 30 C 7.151552 7.094331 5.972007 4.727131 0.000000 + 31 H 7.571857 8.007967 7.248144 5.906028 2.751138 + 32 H 6.491938 7.321672 6.986621 5.763604 4.689154 + 33 H 4.099749 5.100599 5.082224 4.100940 5.339558 + 34 H 2.157978 3.392296 3.847813 3.375724 6.461035 + 35 H 1.092189 2.161134 3.404612 3.858613 8.170088 + 36 H 2.165052 1.091246 2.153876 3.358781 8.075695 + 37 C 3.795567 2.530099 1.491778 2.421899 6.350895 + 38 H 7.232010 7.067461 5.902286 4.748090 1.101813 + 39 H 7.199934 6.996951 5.788556 4.628978 1.102275 + 40 H 8.107517 8.131795 7.043785 5.776295 1.097794 + 41 H 4.452409 3.290760 2.142072 2.684947 6.039355 + 42 H 4.404725 3.223682 2.139736 2.755399 6.107195 + 43 H 4.033443 2.647840 2.152438 3.346669 7.448102 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.504961 0.000000 + 33 H 4.308783 2.497060 0.000000 + 34 H 6.128511 4.585784 2.098194 0.000000 + 35 H 8.393753 7.066346 4.588295 2.495884 0.000000 + 36 H 9.089695 8.397887 6.132692 4.308290 2.505956 + 37 C 8.081665 8.175885 6.463429 5.338049 4.687388 + 38 H 3.472189 5.318138 5.792176 6.721413 8.262878 + 39 H 3.570783 5.378070 5.793266 6.730963 8.251105 + 40 H 2.410348 4.741655 5.870042 7.231662 9.096906 + 41 H 7.929103 8.222796 6.693951 5.793039 5.385476 + 42 H 8.009555 8.309951 6.772220 5.796693 5.315130 + 43 H 9.136441 9.099020 7.229670 5.866792 4.738771 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747757 0.000000 + 38 H 7.998343 6.154483 0.000000 + 39 H 7.926342 5.998066 1.763511 0.000000 + 40 H 9.131694 7.445730 1.790215 1.796540 0.000000 + 41 H 3.576691 1.101157 5.944259 5.513347 7.109417 + 42 H 3.466280 1.101111 5.728119 5.830862 7.198144 + 43 H 2.406017 1.097573 7.241398 7.078183 8.542550 + 41 42 43 + 41 H 0.000000 + 42 H 1.753532 0.000000 + 43 H 1.799097 1.789160 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1713970 0.1401710 0.1200795 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3601.1044727502 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3601.0328091497 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24479 LenP2D= 63713. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.009028 0.008935 -0.007189 + Rot= 0.999998 -0.001499 0.000958 0.000008 Ang= -0.20 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7804 S= 0.5151 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25807470 A.U. after 21 cycles + NFock= 21 Conv=0.51D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7803 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7803, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10406834D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10381003D+02 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24479 LenP2D= 63713. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000250900 -0.000081963 0.000111340 + 2 6 0.000088063 -0.000217786 0.000184017 + 3 6 -0.000240626 -0.000155737 0.000107842 + 4 6 -0.000541546 0.000510868 0.000010802 + 5 6 -0.000093813 0.000130507 -0.000194901 + 6 6 0.000168328 0.000112090 -0.000149622 + 7 1 0.000079664 -0.000191586 0.000232849 + 8 1 -0.000205695 -0.000163166 0.000186935 + 9 6 -0.001669813 0.003156834 -0.000288019 + 10 1 -0.000334928 -0.001117193 0.002604289 + 11 1 0.001585461 -0.003437540 -0.002582513 + 12 1 0.000526383 0.001151576 0.000059770 + 13 1 -0.000104606 0.000138617 -0.000160464 + 14 1 0.000191882 0.000130724 -0.000135491 + 15 53 0.000306086 -0.000005726 0.000096650 + 16 35 0.000014875 0.000006461 0.000000760 + 17 28 -0.000007281 -0.000006845 -0.000011245 + 18 7 -0.000072057 0.000010107 -0.000002296 + 19 6 -0.000181967 -0.000109178 0.000099386 + 20 6 -0.000108905 -0.000059408 0.000069104 + 21 6 0.000070626 -0.000023799 0.000025904 + 22 6 -0.000068415 0.000040447 -0.000027754 + 23 6 0.000004178 -0.000004230 0.000013859 + 24 6 0.000016908 0.000010938 -0.000003260 + 25 6 -0.000009846 0.000005267 -0.000000780 + 26 6 -0.000002559 0.000004462 -0.000010260 + 27 6 0.000004861 0.000004750 -0.000027716 + 28 6 0.000009830 0.000015712 -0.000023792 + 29 7 0.000020882 0.000015502 -0.000004626 + 30 6 -0.000002287 -0.000470201 0.000024633 + 31 1 -0.000002226 -0.000007884 0.000034126 + 32 1 -0.000004435 0.000041427 0.000008487 + 33 1 0.000042375 0.000042023 -0.000028049 + 34 1 -0.000003437 0.000006089 0.000000789 + 35 1 -0.000011885 0.000010724 -0.000008914 + 36 1 0.000001991 0.000009494 -0.000011895 + 37 6 -0.000028137 -0.000014553 -0.000045051 + 38 1 0.000114977 -0.000080234 -0.000347727 + 39 1 -0.000079696 0.000631029 0.000074081 + 40 1 0.000223757 -0.000072161 0.000112588 + 41 1 0.000024739 0.000009047 -0.000011567 + 42 1 0.000009329 0.000012995 0.000020212 + 43 1 0.000018066 0.000011506 -0.000002482 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003437540 RMS 0.000596602 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 61 Step number 1 out of a maximum of 40 + Point Number: 61 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27295 + NET REACTION COORDINATE UP TO THIS POINT = 16.82171 + # OF POINTS ALONG THE PATH = 61 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.941282 -1.297145 -1.959664 + 2 6 0 0.149396 -0.676522 -2.569202 + 3 6 0 1.438206 -0.989311 -2.145915 + 4 6 0 1.665065 -1.922712 -1.126989 + 5 6 0 0.551503 -2.512020 -0.520192 + 6 6 0 -0.748778 -2.205282 -0.919183 + 7 1 0 -0.005869 0.043745 -3.374237 + 8 1 0 2.290139 -0.503218 -2.629899 + 9 6 0 3.060584 -2.307554 -0.731534 + 10 1 0 3.090219 -2.695611 0.299859 + 11 1 0 3.454221 -3.104572 -1.394682 + 12 1 0 3.750010 -1.452706 -0.795678 + 13 1 0 0.695019 -3.231616 0.290664 + 14 1 0 -1.599983 -2.666315 -0.414849 + 15 53 0 -2.869872 -0.888960 -2.634732 + 16 35 0 -3.118394 -1.821382 2.167839 + 17 28 0 -1.694598 -0.168304 1.478932 + 18 7 0 -1.667729 1.404386 0.284537 + 19 6 0 -2.750969 1.988189 -0.254733 + 20 6 0 -2.609234 2.965724 -1.243269 + 21 6 0 -1.337934 3.332015 -1.672154 + 22 6 0 -0.227261 2.731070 -1.091008 + 23 6 0 -0.430128 1.770845 -0.100863 + 24 6 0 0.662972 1.086509 0.617348 + 25 6 0 2.015066 1.375913 0.430753 + 26 6 0 2.953281 0.691212 1.191884 + 27 6 0 2.518586 -0.263905 2.105761 + 28 6 0 1.152258 -0.517472 2.241909 + 29 7 0 0.256499 0.159854 1.503799 + 30 6 0 -4.083511 1.549717 0.251065 + 31 1 0 -3.500223 3.423410 -1.675808 + 32 1 0 -1.212323 4.084385 -2.454017 + 33 1 0 0.779823 3.002632 -1.406913 + 34 1 0 2.329026 2.128771 -0.291546 + 35 1 0 4.018768 0.900071 1.073808 + 36 1 0 3.231035 -0.818833 2.718367 + 37 6 0 0.620393 -1.527556 3.202228 + 38 1 0 -4.183769 1.798065 1.319364 + 39 1 0 -4.180031 0.455350 0.178825 + 40 1 0 -4.900801 2.026688 -0.304916 + 41 1 0 -0.057539 -2.227510 2.689604 + 42 1 0 0.008294 -1.035715 3.973987 + 43 1 0 1.429863 -2.084330 3.691452 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395094 0.000000 + 3 C 2.406535 1.392135 0.000000 + 4 C 2.806729 2.435205 1.400326 0.000000 + 5 C 2.403416 2.780141 2.397470 1.398395 0.000000 + 6 C 1.394407 2.422062 2.786818 2.439194 1.394278 + 7 H 2.161944 1.091317 2.159011 3.421856 3.871456 + 8 H 3.394351 2.148604 1.093763 2.159727 3.392492 + 9 C 4.306293 3.809502 2.523955 1.500654 2.526255 + 10 H 4.828473 4.577846 3.409167 2.159707 2.674186 + 11 H 4.786068 4.265770 3.017118 2.160910 3.088952 + 12 H 4.836040 4.088064 2.717041 2.162792 3.380604 + 13 H 3.388751 3.873635 3.393697 2.159620 1.093574 + 14 H 2.166788 3.414798 3.878083 3.423541 2.159582 + 15 I 2.083696 3.027441 4.336882 4.889538 4.337212 + 16 Br 4.695842 5.867599 6.329567 5.809273 4.601156 + 17 Ni 3.696716 4.477275 4.860867 4.599577 3.812410 + 18 N 3.586424 3.971895 4.613427 4.916249 4.572834 + 19 C 4.120094 4.568322 5.476427 5.962997 5.588262 + 20 C 4.633286 4.757530 5.730518 6.494610 6.365436 + 21 C 4.655011 4.368663 5.158028 6.076789 6.248979 + 22 C 4.182214 3.733445 4.210444 5.023931 5.331257 + 23 C 3.623394 3.523940 3.910417 4.368653 4.413883 + 24 C 3.859589 3.677790 3.541982 3.619712 3.775690 + 25 C 4.647508 4.085700 3.544894 3.664695 4.261729 + 26 C 5.390124 4.886536 4.032432 3.724147 4.354358 + 27 C 5.437459 5.257243 4.446368 3.732401 3.977320 + 28 C 4.758573 4.917095 4.422375 3.686075 3.459528 + 29 N 3.943742 4.159367 4.004675 3.638981 3.364889 + 30 C 4.781794 5.552256 6.533110 6.855868 6.210950 + 31 H 5.377025 5.561233 6.639366 7.454021 7.278823 + 32 H 5.410981 4.953158 5.732592 6.791581 7.096712 + 33 H 4.664313 3.909543 4.112809 5.012088 5.590151 + 34 H 5.021398 4.219973 3.735596 4.189669 4.974818 + 35 H 6.215449 5.543393 4.538247 4.283869 5.119095 + 36 H 6.286572 6.121694 5.186958 4.296228 4.531560 + 37 C 5.397875 5.852820 5.437018 4.470975 3.851017 + 38 H 5.553924 6.326203 7.168279 7.351033 6.662102 + 39 H 4.258388 5.251354 6.249483 6.444026 5.628616 + 40 H 5.428062 6.159450 7.257309 7.706112 7.097453 + 41 H 4.823098 5.486659 5.210819 4.198410 3.279431 + 42 H 6.014836 6.554560 6.284902 5.436139 4.761533 + 43 H 6.178763 6.543494 5.939192 4.826885 4.323469 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411352 0.000000 + 8 H 3.880540 2.474845 0.000000 + 9 C 3.815352 4.681412 2.730019 0.000000 + 10 H 4.057633 5.530715 3.745690 1.102379 0.000000 + 11 H 4.324352 5.079642 3.106106 1.109033 1.780791 + 12 H 4.562972 4.795305 2.529252 1.100085 1.783350 + 13 H 2.145144 4.964950 4.303284 2.737641 2.454459 + 14 H 1.091538 4.317824 4.971769 4.685071 4.744435 + 15 I 3.029001 3.101503 5.174411 6.387870 6.884657 + 16 Br 3.910521 6.624283 7.349019 6.842697 6.542210 + 17 Ni 3.285546 5.142958 5.733479 5.663418 5.538228 + 18 N 3.914475 4.242611 5.272343 6.096543 6.280786 + 19 C 4.694195 4.587781 6.104202 7.242575 7.507665 + 20 C 5.505055 4.456062 6.161181 7.759908 8.180203 + 21 C 5.619229 3.934997 5.365557 7.213630 7.734963 + 22 C 4.966798 3.533251 4.377911 6.027178 6.510687 + 23 C 4.071949 3.725298 4.355138 5.405196 5.701109 + 24 C 3.897416 4.179408 3.964784 4.368946 4.505192 + 25 C 4.720818 4.509634 3.601998 4.001493 4.213121 + 26 C 5.152817 5.479529 4.058625 3.564217 3.505000 + 27 C 4.857458 6.041349 4.747203 3.538433 3.082408 + 28 C 4.056494 5.761711 5.002948 3.960740 3.503076 + 29 N 3.532038 4.886466 4.654332 4.352896 4.199181 + 30 C 5.156544 5.660206 7.289575 8.178150 8.335922 + 31 H 6.310714 5.149495 7.060948 8.762408 9.207584 + 32 H 6.490801 4.316145 5.774450 7.879185 8.489054 + 33 H 5.449483 3.639050 4.008457 5.818598 6.381298 + 34 H 5.352646 4.393410 3.520904 4.517714 4.919739 + 35 H 6.028659 6.059381 4.321437 3.803450 3.793432 + 36 H 5.567129 6.952798 5.439563 3.761271 3.064523 + 37 C 4.395449 6.790514 6.152319 4.694403 3.985993 + 38 H 5.730362 6.523985 7.924902 8.575719 8.610658 + 39 H 4.478625 5.497026 7.118348 7.803134 7.924629 + 40 H 5.960385 6.108449 7.969667 9.074762 9.301735 + 41 H 3.674459 6.475448 6.064807 4.629609 3.979746 + 42 H 5.087648 7.427100 7.007259 5.751172 5.074715 + 43 H 5.100889 7.517579 6.572630 4.719310 3.825356 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.781842 0.000000 + 13 H 3.235696 3.698328 0.000000 + 14 H 5.166926 5.499119 2.466647 0.000000 + 15 I 6.814750 6.893675 5.172468 3.114400 0.000000 + 16 Br 7.585342 7.489548 4.478244 3.112838 4.898557 + 17 Ni 6.587084 6.038816 4.062774 3.136147 4.338530 + 18 N 7.027436 6.219464 5.203377 4.130900 3.902142 + 19 C 8.108026 7.375304 6.278428 4.797376 3.735842 + 20 C 8.581195 7.756471 7.188746 5.781413 4.106420 + 21 C 8.029408 7.039101 7.146105 6.134285 4.592387 + 22 C 6.906537 5.780128 6.189770 5.610110 4.740369 + 23 C 6.366461 5.324246 5.142360 4.599515 4.409921 + 24 C 5.422591 4.239582 4.330583 4.502231 5.192252 + 25 C 5.047587 3.537690 4.794942 5.488463 6.195923 + 26 C 4.620524 3.030109 4.615249 5.881053 7.144861 + 27 C 4.604119 3.368680 3.927758 5.393298 7.204057 + 28 C 5.021645 4.104864 3.373871 4.387564 6.332232 + 29 N 5.411386 4.482473 3.628507 3.887797 5.291658 + 30 C 9.010456 8.454246 6.759961 4.938247 3.968361 + 31 H 9.542425 8.781629 8.109035 6.502744 4.462444 + 32 H 8.635967 7.618019 8.043326 7.062608 5.245406 + 33 H 6.667121 5.389402 6.461796 6.227731 5.474696 + 34 H 5.465423 3.885913 5.634066 6.200417 6.451803 + 35 H 4.738072 3.017080 5.360174 6.819500 8.025413 + 36 H 4.710795 3.608274 4.259887 6.047228 8.116751 + 37 C 5.625758 5.077732 3.374403 4.394324 6.830802 + 38 H 9.473162 8.830955 7.082266 5.441887 4.957953 + 39 H 8.569176 8.214370 6.113292 4.093151 3.382275 + 40 H 9.865284 9.337214 7.701798 5.738620 4.248967 + 41 H 5.457388 5.219668 2.707302 3.494182 6.168426 + 42 H 6.706504 6.076514 4.342861 4.950483 7.209753 + 43 H 5.568455 5.090813 3.663553 5.136184 7.741914 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.287893 0.000000 + 18 N 4.007098 1.975007 0.000000 + 19 C 4.529536 2.961753 1.343521 0.000000 + 20 C 5.900109 4.250773 2.378740 1.397450 0.000000 + 21 C 6.668815 4.723218 2.766435 2.410730 1.390797 + 22 C 6.301076 4.142951 2.393150 2.760495 2.398342 + 23 C 5.027711 2.802666 1.347027 2.336069 2.735203 + 24 C 5.015833 2.806246 2.375705 3.637107 4.207218 + 25 C 6.292263 4.152697 3.685806 4.853850 5.168559 + 26 C 6.643106 4.735392 4.762943 6.026053 6.484208 + 27 C 5.848516 4.260630 4.860584 6.197747 6.923947 + 28 C 4.465886 2.967936 3.934103 5.267518 6.199028 + 29 N 3.969402 1.978657 2.595787 3.934477 4.861247 + 30 C 3.996222 3.188442 2.420382 1.491227 2.532114 + 31 H 6.513621 5.110096 3.358191 2.154227 1.091067 + 32 H 7.737748 5.812576 3.858687 3.405630 2.160711 + 33 H 7.158636 4.950323 3.377263 3.850078 3.393207 + 34 H 7.164264 4.959909 4.102518 5.082073 5.098302 + 35 H 7.716366 5.826500 5.763118 6.984151 7.318892 + 36 H 6.451623 5.120668 5.904584 7.245900 8.007882 + 37 C 3.890350 3.190062 4.727018 5.973033 7.098063 + 38 H 3.867213 3.176168 2.748874 2.137018 3.226403 + 39 H 3.204178 2.873430 2.687658 2.140044 3.285077 + 40 H 4.909087 4.275494 3.344768 2.150762 2.648315 + 41 H 3.131456 2.895862 4.644106 5.804809 6.996307 + 42 H 3.695351 3.142855 4.730241 5.885542 7.076915 + 43 H 4.803872 4.281198 5.776961 7.045364 8.134422 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390129 0.000000 + 23 C 2.393809 1.394122 0.000000 + 24 C 3.779913 2.532899 1.476147 0.000000 + 25 C 4.414879 3.029891 2.533290 1.395253 0.000000 + 26 C 5.795781 4.414574 3.779452 2.394132 1.388662 + 27 C 6.486604 5.169998 4.207649 2.735378 2.397537 + 28 C 6.028225 4.854321 3.637158 2.334813 2.758555 + 29 N 4.763560 3.684861 2.375224 1.345253 2.392234 + 30 C 3.796518 4.250579 3.676950 4.783077 6.103699 + 31 H 2.164223 3.396116 3.825821 5.296401 6.248860 + 32 H 1.092313 2.158611 3.391405 4.683724 5.106247 + 33 H 2.159569 1.089844 2.164959 2.789770 2.747555 + 34 H 4.098838 2.745270 2.788799 2.165211 1.089533 + 35 H 6.492219 5.105658 4.683030 3.391826 2.157491 + 36 H 7.575070 6.250837 5.297037 3.826167 3.395389 + 37 C 7.156122 6.106250 4.784710 3.676514 4.249273 + 38 H 4.404652 4.725923 4.013429 4.948741 6.276416 + 39 H 4.447341 4.734530 3.983783 4.903605 6.268184 + 40 H 4.033267 4.791250 4.482635 5.717524 6.985265 + 41 H 7.181411 6.237736 4.890027 3.974431 4.731041 + 42 H 7.264179 6.316513 4.967232 4.024855 4.732609 + 43 H 8.109610 6.986134 5.718706 4.482461 4.790397 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391538 0.000000 + 28 C 2.409803 1.396311 0.000000 + 29 N 2.766273 2.378858 1.343861 0.000000 + 30 C 7.151127 7.093434 5.970763 4.726178 0.000000 + 31 H 7.572072 8.007660 7.247388 5.905392 2.750234 + 32 H 6.492956 7.322491 6.987134 5.763999 4.688894 + 33 H 4.101260 5.102200 5.083674 4.102134 5.339651 + 34 H 2.157970 3.392332 3.847828 3.375688 6.461453 + 35 H 1.092166 2.161091 3.404522 3.858430 8.169815 + 36 H 2.165071 1.091244 2.153867 3.358700 8.074664 + 37 C 3.795626 2.530255 1.491765 2.421659 6.348676 + 38 H 7.223494 7.056324 5.889482 4.736427 1.101359 + 39 H 7.208748 7.007273 5.799656 4.639577 1.100988 + 40 H 8.106202 8.130528 7.042627 5.775315 1.097533 + 41 H 4.452767 3.291358 2.142024 2.684075 6.035095 + 42 H 4.404012 3.222968 2.139468 2.755507 6.106348 + 43 H 4.033891 2.648336 2.152507 3.346486 7.445795 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505390 0.000000 + 33 H 4.309078 2.497050 0.000000 + 34 H 6.129634 4.587141 2.099454 0.000000 + 35 H 8.394215 7.067511 4.589717 2.495821 0.000000 + 36 H 9.089292 8.398722 6.134327 4.308314 2.505939 + 37 C 8.080023 8.175930 6.464689 5.338035 4.687484 + 38 H 3.475635 5.319319 5.789716 6.717210 8.255199 + 39 H 3.565275 5.376713 5.796841 6.737167 8.259484 + 40 H 2.406615 4.738947 5.868249 7.230560 9.095541 + 41 H 7.927281 8.223769 6.696044 5.793111 5.385985 + 42 H 8.007101 8.308102 6.771823 5.796080 5.314340 + 43 H 9.135011 9.099504 7.231395 5.867111 4.739319 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.748065 0.000000 + 38 H 7.986532 6.138803 0.000000 + 39 H 7.937047 6.009738 1.761740 0.000000 + 40 H 9.130388 7.444212 1.790164 1.795166 0.000000 + 41 H 3.577696 1.101050 5.925250 5.522381 7.107921 + 42 H 3.465498 1.100992 5.714082 5.845391 7.196287 + 43 H 2.406782 1.097534 7.225833 7.089389 8.541004 + 41 42 43 + 41 H 0.000000 + 42 H 1.753382 0.000000 + 43 H 1.799045 1.788932 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1713139 0.1401049 0.1200479 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3601.1600478812 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3601.0883780031 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24478 LenP2D= 63711. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.22D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.009096 0.008301 -0.006054 + Rot= 0.999999 -0.001489 0.000770 -0.000187 Ang= -0.19 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7803 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25812432 A.U. after 23 cycles + NFock= 23 Conv=0.43D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7803 S= 0.5151 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7803, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10505702D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10535417D+02 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24478 LenP2D= 63711. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000058978 0.000063585 -0.000095711 + 2 6 -0.000038029 0.000116802 -0.000079054 + 3 6 0.000178460 0.000095174 -0.000054395 + 4 6 0.000387077 -0.000497393 -0.000008331 + 5 6 0.000058185 -0.000076620 0.000109937 + 6 6 -0.000080729 -0.000003994 0.000010618 + 7 1 0.000004775 0.000050318 -0.000062122 + 8 1 0.000044684 0.000042109 -0.000046058 + 9 6 0.000707964 -0.003442589 0.000349891 + 10 1 0.000286405 0.000823246 -0.001914701 + 11 1 -0.001378460 0.003021261 0.002055649 + 12 1 -0.000071209 -0.000327149 -0.000143218 + 13 1 0.000032478 0.000040038 -0.000039147 + 14 1 -0.000045112 -0.000021935 0.000007688 + 15 53 -0.000030223 0.000021583 -0.000031495 + 16 35 -0.000003528 -0.000018155 0.000011307 + 17 28 0.000037513 0.000002267 -0.000012881 + 18 7 0.000100688 0.000068758 -0.000103289 + 19 6 0.000211658 0.000182908 -0.000143390 + 20 6 0.000102053 -0.000033479 0.000023394 + 21 6 -0.000133856 0.000003432 0.000038594 + 22 6 -0.000000662 -0.000060191 0.000082821 + 23 6 -0.000066501 0.000072260 -0.000086206 + 24 6 -0.000029383 0.000000320 -0.000014189 + 25 6 0.000001258 0.000003790 -0.000003623 + 26 6 -0.000003008 0.000007448 -0.000009377 + 27 6 0.000011115 0.000013862 -0.000008273 + 28 6 0.000014721 0.000007996 -0.000030354 + 29 7 0.000002210 -0.000006200 -0.000016911 + 30 6 -0.000163280 0.000268620 0.000103750 + 31 1 0.000021475 -0.000039116 0.000021571 + 32 1 -0.000042315 -0.000117272 0.000113709 + 33 1 -0.000114938 -0.000031375 0.000069410 + 34 1 -0.000006694 0.000009153 -0.000008355 + 35 1 0.000004639 0.000012313 -0.000013575 + 36 1 0.000007030 0.000016062 -0.000012992 + 37 6 0.000056662 -0.000006551 -0.000059157 + 38 1 -0.000065252 -0.000022201 -0.000077329 + 39 1 0.000053615 -0.000191538 -0.000065494 + 40 1 0.000008608 -0.000048889 0.000096211 + 41 1 -0.000009476 -0.000039137 -0.000041400 + 42 1 -0.000037083 0.000044915 0.000082028 + 43 1 0.000045440 -0.000004433 0.000004452 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003442589 RMS 0.000507722 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 62 Step number 1 out of a maximum of 40 + Point Number: 62 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27587 + NET REACTION COORDINATE UP TO THIS POINT = 17.09759 + # OF POINTS ALONG THE PATH = 62 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.932014 -1.287760 -1.970513 + 2 6 0 0.170609 -0.674837 -2.567843 + 3 6 0 1.452851 -1.000529 -2.131971 + 4 6 0 1.660986 -1.939645 -1.112615 + 5 6 0 0.535938 -2.520244 -0.518227 + 6 6 0 -0.758073 -2.200574 -0.929966 + 7 1 0 0.029515 0.049090 -3.372931 + 8 1 0 2.313847 -0.519915 -2.606374 + 9 6 0 3.049198 -2.336157 -0.705586 + 10 1 0 3.078630 -2.719536 0.321956 + 11 1 0 3.435383 -3.123280 -1.366852 + 12 1 0 3.746282 -1.486463 -0.774964 + 13 1 0 0.665703 -3.242612 0.292556 + 14 1 0 -1.618281 -2.655665 -0.434779 + 15 53 0 -2.851185 -0.860563 -2.663031 + 16 35 0 -3.107685 -1.828451 2.166264 + 17 28 0 -1.689729 -0.171085 1.474765 + 18 7 0 -1.670512 1.405255 0.284331 + 19 6 0 -2.756347 1.988502 -0.250241 + 20 6 0 -2.619553 2.970169 -1.234929 + 21 6 0 -1.350423 3.341697 -1.664650 + 22 6 0 -0.236916 2.741616 -1.088268 + 23 6 0 -0.434900 1.776622 -0.102139 + 24 6 0 0.661968 1.092945 0.611052 + 25 6 0 2.012799 1.386424 0.421260 + 26 6 0 2.955032 0.703317 1.178913 + 27 6 0 2.525400 -0.253946 2.092941 + 28 6 0 1.160165 -0.512178 2.231778 + 29 7 0 0.260465 0.163192 1.496553 + 30 6 0 -4.087063 1.542197 0.254428 + 31 1 0 -3.512807 3.426277 -1.664180 + 32 1 0 -1.228493 4.097110 -2.443712 + 33 1 0 0.768652 3.017846 -1.404254 + 34 1 0 2.322754 2.141220 -0.300790 + 35 1 0 4.019642 0.915331 1.058216 + 36 1 0 3.241026 -0.807213 2.703391 + 37 6 0 0.634044 -1.524951 3.192582 + 38 1 0 -4.184737 1.774977 1.326591 + 39 1 0 -4.181736 0.448063 0.166239 + 40 1 0 -4.906953 2.025651 -0.292270 + 41 1 0 -0.044539 -2.225561 2.681551 + 42 1 0 0.024182 -1.035593 3.968012 + 43 1 0 1.446876 -2.080742 3.677709 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395798 0.000000 + 3 C 2.407519 1.392912 0.000000 + 4 C 2.807952 2.436935 1.401551 0.000000 + 5 C 2.404794 2.782070 2.398839 1.398615 0.000000 + 6 C 1.395071 2.423420 2.788029 2.439936 1.395057 + 7 H 2.162980 1.091854 2.160455 3.424295 3.873923 + 8 H 3.395515 2.149176 1.094241 2.161754 3.394501 + 9 C 4.306881 3.809758 2.523251 1.500008 2.526948 + 10 H 4.836390 4.581301 3.408798 2.162392 2.685314 + 11 H 4.775740 4.253939 3.003650 2.148048 3.080681 + 12 H 4.832729 4.081494 2.708769 2.160519 3.382443 + 13 H 3.390520 3.875625 3.394830 2.159355 1.093629 + 14 H 2.168088 3.416689 3.879663 3.424286 2.160084 + 15 I 2.084538 3.028992 4.338933 4.891615 4.339047 + 16 Br 4.705190 5.872801 6.321294 5.788232 4.578325 + 17 Ni 3.700140 4.478537 4.855134 4.587988 3.800548 + 18 N 3.589154 3.981382 4.624035 4.923281 4.574064 + 19 C 4.125702 4.586036 5.494775 5.973848 5.589253 + 20 C 4.638840 4.779931 5.758090 6.514926 6.373023 + 21 C 4.658379 4.388832 5.189572 6.104581 6.263785 + 22 C 4.182988 3.745313 4.236540 5.051419 5.348778 + 23 C 3.623310 3.529304 3.923822 4.384568 4.424784 + 24 C 3.856554 3.670403 3.540099 3.628452 3.787649 + 25 C 4.641526 4.071511 3.539785 3.679577 4.280866 + 26 C 5.384459 4.867289 4.015170 3.729733 4.373059 + 27 C 5.434532 5.238806 4.422400 3.723491 3.989018 + 28 C 4.757940 4.903268 4.400733 3.670619 3.461866 + 29 N 3.943073 4.150865 3.992771 3.631961 3.366906 + 30 C 4.786789 5.568502 6.546067 6.857995 6.202625 + 31 H 5.382980 5.585991 6.668822 7.474321 7.284686 + 32 H 5.413745 4.974371 5.768250 6.823732 7.114076 + 33 H 4.663814 3.917589 4.140657 5.045596 5.613345 + 34 H 5.013920 4.207307 3.739056 4.213129 4.996923 + 35 H 6.208519 5.521955 4.520645 4.292628 5.140481 + 36 H 6.284153 6.101712 5.159038 4.282620 4.542114 + 37 C 5.400588 5.841229 5.412607 4.445368 3.843219 + 38 H 5.552608 6.335396 7.172689 7.343066 6.643572 + 39 H 4.259048 5.261085 6.255298 6.440033 5.615674 + 40 H 5.440159 6.184861 7.279380 7.715851 7.095159 + 41 H 4.827918 5.477880 5.187762 4.169683 3.265329 + 42 H 6.020298 6.547441 6.265151 5.413798 4.753149 + 43 H 6.179834 6.527813 5.909253 4.797182 4.316115 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.413116 0.000000 + 8 H 3.882223 2.475793 0.000000 + 9 C 3.816286 4.682159 2.729921 0.000000 + 10 H 4.069020 5.533045 3.741436 1.097128 0.000000 + 11 H 4.315939 5.068355 3.093827 1.098169 1.772669 + 12 H 4.563244 4.787663 2.517965 1.101235 1.780298 + 13 H 2.146518 4.967478 4.305027 2.738430 2.469148 + 14 H 1.091913 4.320147 4.973820 4.686232 4.757909 + 15 I 3.029895 3.103202 5.176564 6.389326 6.894102 + 16 Br 3.904586 6.637007 7.340528 6.812671 6.516594 + 17 Ni 3.281698 5.148245 5.727652 5.647910 5.528184 + 18 N 3.912680 4.254978 5.285601 6.103585 6.290443 + 19 C 4.690787 4.612325 6.127837 7.253575 7.519308 + 20 C 5.504062 4.485680 6.196773 7.782804 8.201581 + 21 C 5.622047 3.957741 5.406087 7.246688 7.765415 + 22 C 4.972113 3.541238 4.410059 6.060426 6.542611 + 23 C 4.075270 3.728019 4.370456 5.423839 5.721904 + 24 C 3.903655 4.166743 3.960032 4.380769 4.523145 + 25 C 4.729704 4.485283 3.590450 4.025110 4.243202 + 26 C 5.164021 5.450317 4.029369 3.577514 3.530662 + 27 C 4.869140 6.016397 4.711588 3.527282 3.085706 + 28 C 4.065334 5.745098 4.973807 3.939980 3.492901 + 29 N 3.537345 4.876293 4.638645 4.344328 4.199030 + 30 C 5.147164 5.686239 7.308088 8.178598 8.337511 + 31 H 6.307859 5.183943 7.100004 8.785468 9.228369 + 32 H 6.494116 4.339642 5.821645 7.918752 8.524488 + 33 H 5.457816 3.638066 4.043325 5.861261 6.421321 + 34 H 5.360833 4.367379 3.520999 4.553952 4.958438 + 35 H 6.040554 6.025492 4.289392 3.824256 3.826204 + 36 H 5.579923 6.925948 5.397760 3.741069 3.058527 + 37 C 4.403392 6.778571 6.120435 4.656901 3.955189 + 38 H 5.713062 6.544013 7.935133 8.565102 8.600374 + 39 H 4.465245 5.515392 7.128603 7.797330 7.922806 + 40 H 5.956580 6.145403 7.998434 9.082760 9.309329 + 41 H 3.681415 6.468097 6.036006 4.588697 3.945363 + 42 H 5.095027 7.420648 6.980763 5.717054 5.045696 + 43 H 5.109484 7.500441 6.532804 4.673965 3.785731 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.768095 0.000000 + 13 H 3.230945 3.703191 0.000000 + 14 H 5.160130 5.501026 2.467813 0.000000 + 15 I 6.805947 6.890800 5.174761 3.115694 0.000000 + 16 Br 7.547928 7.466233 4.443994 3.109346 4.932006 + 17 Ni 6.561785 6.028409 4.047215 3.134422 4.352667 + 18 N 7.021695 6.231035 5.201983 4.124430 3.900623 + 19 C 8.106457 7.391542 6.274520 4.785137 3.734665 + 20 C 8.591262 7.784407 7.191993 5.769991 4.094831 + 21 C 8.049134 7.076657 7.158809 6.128025 4.572531 + 22 C 6.925344 5.817274 6.207445 5.609444 4.721226 + 23 C 6.370841 5.346279 5.153621 4.599587 4.399016 + 24 C 5.420377 4.252926 4.347241 4.510584 5.184405 + 25 C 5.055544 3.562218 4.822780 5.500548 6.182245 + 26 C 4.621093 3.039548 4.647258 5.899318 7.135714 + 27 C 4.585991 3.351795 3.953730 5.415507 7.203813 + 28 C 4.994458 4.083837 3.385312 4.407360 6.338096 + 29 N 5.392596 4.475720 3.635014 3.899447 5.294581 + 30 C 8.999023 8.461307 6.744229 4.918530 3.976458 + 31 H 9.553137 8.810226 8.109428 6.487732 4.451117 + 32 H 8.662874 7.662206 8.058948 7.056041 5.221087 + 33 H 6.695244 5.436092 6.487149 6.231056 5.452504 + 34 H 5.485380 3.925730 5.664232 6.209655 6.431215 + 35 H 4.746861 3.033791 5.396632 6.838656 8.013098 + 36 H 4.687092 3.579891 4.286675 6.072705 8.118890 + 37 C 5.584854 5.042709 3.370683 4.416925 6.846637 + 38 H 9.450597 8.829189 7.054941 5.414768 4.964022 + 39 H 8.551337 8.214726 6.093825 4.070093 3.389342 + 40 H 9.862088 9.351279 7.690976 5.722796 4.263440 + 41 H 5.413440 5.183057 2.691864 3.517551 6.189107 + 42 H 6.667497 6.045919 4.334911 4.970603 7.229737 + 43 H 5.521652 5.046457 3.663254 5.161228 7.756748 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.288151 0.000000 + 18 N 4.007991 1.975436 0.000000 + 19 C 4.531232 2.962622 1.343496 0.000000 + 20 C 5.901961 4.251410 2.378610 1.397138 0.000000 + 21 C 6.670405 4.723419 2.766007 2.410044 1.390462 + 22 C 6.302286 4.142901 2.392715 2.759892 2.398063 + 23 C 5.028517 2.802638 1.346852 2.335796 2.735047 + 24 C 5.016325 2.806109 2.375867 3.637131 4.207136 + 25 C 6.292838 4.152640 3.685903 4.853675 5.168162 + 26 C 6.643888 4.735601 4.763261 6.026112 6.483923 + 27 C 5.849452 4.261024 4.861038 6.198058 6.923885 + 28 C 4.466700 2.968385 3.934696 5.268100 6.199280 + 29 N 3.969835 1.978756 2.596320 3.934997 4.861545 + 30 C 3.996945 3.189320 2.420613 1.491537 2.531970 + 31 H 6.515258 5.110538 3.357868 2.153753 1.090959 + 32 H 7.739219 5.812459 3.857937 3.404685 2.160138 + 33 H 7.159692 4.949916 3.376580 3.849274 3.392768 + 34 H 7.164797 4.959775 4.102461 5.081647 5.097663 + 35 H 7.717182 5.826726 5.763400 6.984109 7.318455 + 36 H 6.452717 5.121184 5.905089 7.246271 8.007832 + 37 C 3.891783 3.191203 4.728109 5.974289 7.098933 + 38 H 3.853542 3.167677 2.746694 2.138291 3.231047 + 39 H 3.214996 2.881958 2.690058 2.139660 3.280962 + 40 H 4.912826 4.277685 3.345431 2.151338 2.648192 + 41 H 3.131466 2.895489 4.644704 5.805828 6.997509 + 42 H 3.699123 3.146609 4.732783 5.888136 7.078564 + 43 H 4.805428 4.282295 5.778001 7.046603 8.135205 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390041 0.000000 + 23 C 2.393551 1.393866 0.000000 + 24 C 3.779607 2.532548 1.476202 0.000000 + 25 C 4.414225 3.029264 2.533265 1.395312 0.000000 + 26 C 5.795158 4.413990 3.779513 2.394248 1.388696 + 27 C 6.486150 5.169513 4.207725 2.735414 2.397517 + 28 C 6.028064 4.854041 3.637307 2.334817 2.758559 + 29 N 4.763514 3.684693 2.375396 1.345272 2.392326 + 30 C 3.796084 4.250302 3.677008 4.783544 6.104131 + 31 H 2.164037 3.395865 3.825552 5.296212 6.248390 + 32 H 1.091994 2.158198 3.390784 4.682994 5.105082 + 33 H 2.159436 1.089641 2.164412 2.788923 2.746260 + 34 H 4.097986 2.744541 2.788736 2.165306 1.089563 + 35 H 6.491445 5.104997 4.683074 3.391973 2.157559 + 36 H 7.574606 6.250356 5.297134 3.826228 3.395395 + 37 C 7.156471 6.106377 4.785207 3.676745 4.249387 + 38 H 4.408568 4.727708 4.012798 4.946484 6.275352 + 39 H 4.443153 4.732418 3.984455 4.906648 6.270393 + 40 H 4.032903 4.791186 4.483015 5.718287 6.985750 + 41 H 7.182560 6.238701 4.890683 3.974745 4.731595 + 42 H 7.264785 6.316759 4.968444 4.025745 4.732886 + 43 H 8.109780 6.986045 5.719055 4.482494 4.790195 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391540 0.000000 + 28 C 2.409875 1.396361 0.000000 + 29 N 2.766463 2.378994 1.343927 0.000000 + 30 C 7.151887 7.094429 5.971915 4.727106 0.000000 + 31 H 7.571699 8.007493 7.247522 5.905552 2.749651 + 32 H 6.491774 7.321517 6.986517 5.763540 4.688172 + 33 H 4.100008 5.101094 5.082822 4.101462 5.339169 + 34 H 2.157977 3.392320 3.847861 3.375807 6.461644 + 35 H 1.092205 2.161163 3.404649 3.858661 8.170538 + 36 H 2.165070 1.091272 2.153937 3.358852 8.075768 + 37 C 3.795659 2.530196 1.491864 2.421962 6.350512 + 38 H 7.221258 7.051933 5.883742 4.731444 1.101481 + 39 H 7.212775 7.013606 5.807273 4.645863 1.101758 + 40 H 8.107019 8.131769 7.044240 5.776751 1.097646 + 41 H 4.453502 3.292160 2.142263 2.683913 6.035638 + 42 H 4.403722 3.222260 2.139844 2.756995 6.110486 + 43 H 4.033547 2.647997 2.152514 3.346678 7.447752 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505149 0.000000 + 33 H 4.308743 2.496772 0.000000 + 34 H 6.128945 4.585736 2.097937 0.000000 + 35 H 8.393692 7.066126 4.588384 2.495823 0.000000 + 36 H 9.089135 8.397717 6.133227 4.308316 2.505994 + 37 C 8.080790 8.175844 6.464212 5.338183 4.687512 + 38 H 3.481809 5.324177 5.791226 6.717882 8.253657 + 39 H 3.559166 5.371129 5.794530 6.737454 8.262964 + 40 H 2.405729 4.738218 5.868002 7.230636 9.096193 + 41 H 7.928274 8.224733 6.696896 5.793722 5.386835 + 42 H 8.008755 8.308071 6.770957 5.796400 5.313824 + 43 H 9.135726 9.099189 7.230626 5.866906 4.738916 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747874 0.000000 + 38 H 7.981556 6.131240 0.000000 + 39 H 7.944196 6.020239 1.762704 0.000000 + 40 H 9.131740 7.446719 1.790292 1.795816 0.000000 + 41 H 3.578705 1.101127 5.914513 5.530955 7.110519 + 42 H 3.464031 1.101225 5.708888 5.860414 7.199813 + 43 H 2.406273 1.097701 7.218683 7.099757 8.543672 + 41 42 43 + 41 H 0.000000 + 42 H 1.753776 0.000000 + 43 H 1.799339 1.789042 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1711673 0.1398761 0.1199548 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3600.4557785955 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3600.3841232747 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24475 LenP2D= 63701. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.23D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.009623 0.008526 -0.006412 + Rot= 0.999998 -0.001518 0.000905 -0.000000 Ang= -0.20 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7803 S= 0.5151 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + SCF Done: E(UPBE1PBE) = -5223.25816817 A.U. after 20 cycles + NFock= 20 Conv=0.74D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7803 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7803, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10169184D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10067836D+02 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24475 LenP2D= 63701. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000308856 -0.000103321 0.000142194 + 2 6 0.000061001 -0.000253148 0.000230874 + 3 6 -0.000319514 -0.000239968 0.000200621 + 4 6 -0.000528702 0.000460334 -0.000074189 + 5 6 -0.000097254 0.000234784 -0.000298311 + 6 6 0.000232676 0.000127680 -0.000124304 + 7 1 0.000085957 -0.000191484 0.000223345 + 8 1 -0.000156952 -0.000154840 0.000176598 + 9 6 -0.000061454 0.003504554 -0.000231028 + 10 1 -0.000207957 -0.000477496 0.001090829 + 11 1 0.001045606 -0.002596273 -0.001526691 + 12 1 -0.000642507 -0.000556658 0.000434363 + 13 1 -0.000125556 0.000050617 -0.000085094 + 14 1 0.000153036 0.000116486 -0.000131990 + 15 53 0.000252695 -0.000012002 0.000044434 + 16 35 0.000011312 0.000002463 -0.000003952 + 17 28 -0.000001124 0.000020553 -0.000008992 + 18 7 -0.000002860 -0.000013520 0.000029198 + 19 6 -0.000060670 -0.000086066 0.000059673 + 20 6 -0.000034198 0.000024208 0.000008867 + 21 6 0.000027934 0.000016256 -0.000005725 + 22 6 -0.000005986 0.000003901 0.000010948 + 23 6 0.000039096 -0.000014120 0.000019685 + 24 6 0.000016929 0.000000586 0.000008372 + 25 6 -0.000010205 -0.000008922 0.000012481 + 26 6 -0.000024258 0.000011916 -0.000013416 + 27 6 -0.000015473 0.000010486 -0.000022579 + 28 6 -0.000001693 0.000016809 -0.000015779 + 29 7 0.000047195 0.000015973 -0.000000857 + 30 6 -0.000078835 -0.000149577 0.000070781 + 31 1 -0.000019110 0.000032768 0.000002343 + 32 1 -0.000012462 0.000051787 -0.000030517 + 33 1 -0.000004566 0.000008633 -0.000017956 + 34 1 -0.000012709 -0.000009892 0.000008349 + 35 1 -0.000022122 0.000009137 -0.000008778 + 36 1 -0.000010029 0.000018161 -0.000028880 + 37 6 0.000044552 -0.000005302 0.000018211 + 38 1 0.000018057 -0.000087707 -0.000191216 + 39 1 0.000004744 0.000287576 0.000037468 + 40 1 0.000092300 -0.000098495 0.000084708 + 41 1 0.000022181 0.000007792 -0.000005745 + 42 1 0.000032585 -0.000006538 -0.000042866 + 43 1 -0.000040518 0.000031870 -0.000045480 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003504554 RMS 0.000454204 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 63 Step number 1 out of a maximum of 40 + Point Number: 63 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27836 + NET REACTION COORDINATE UP TO THIS POINT = 17.37594 + # OF POINTS ALONG THE PATH = 63 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.922941 -1.281295 -1.979440 + 2 6 0 0.187729 -0.675409 -2.566719 + 3 6 0 1.463725 -1.010686 -2.122494 + 4 6 0 1.657867 -1.952414 -1.104828 + 5 6 0 0.524579 -2.527234 -0.521196 + 6 6 0 -0.763249 -2.197783 -0.940914 + 7 1 0 0.058053 0.051117 -3.370564 + 8 1 0 2.331528 -0.535224 -2.588358 + 9 6 0 3.039951 -2.358273 -0.683319 + 10 1 0 3.047457 -2.736575 0.350497 + 11 1 0 3.430025 -3.168640 -1.329695 + 12 1 0 3.740908 -1.518755 -0.739716 + 13 1 0 0.641651 -3.252963 0.288514 + 14 1 0 -1.629719 -2.648052 -0.453363 + 15 53 0 -2.832676 -0.836830 -2.685151 + 16 35 0 -3.097058 -1.833845 2.163360 + 17 28 0 -1.684520 -0.172506 1.470119 + 18 7 0 -1.672498 1.406717 0.283777 + 19 6 0 -2.761405 1.989066 -0.245615 + 20 6 0 -2.629795 2.977645 -1.224495 + 21 6 0 -1.362758 3.354699 -1.655833 + 22 6 0 -0.246126 2.753817 -1.086043 + 23 6 0 -0.438853 1.783620 -0.103859 + 24 6 0 0.661604 1.100642 0.604448 + 25 6 0 2.011119 1.398416 0.412369 + 26 6 0 2.956927 0.716390 1.166494 + 27 6 0 2.532063 -0.244039 2.079374 + 28 6 0 1.167965 -0.506865 2.220259 + 29 7 0 0.264769 0.167403 1.488387 + 30 6 0 -4.089591 1.533292 0.257613 + 31 1 0 -3.525294 3.434308 -1.648701 + 32 1 0 -1.244954 4.114819 -2.431183 + 33 1 0 0.757835 3.033936 -1.403716 + 34 1 0 2.317318 2.155624 -0.308721 + 35 1 0 4.020622 0.931877 1.044079 + 36 1 0 3.250584 -0.796523 2.687063 + 37 6 0 0.646996 -1.523172 3.180048 + 38 1 0 -4.185480 1.753033 1.332333 + 39 1 0 -4.181048 0.440252 0.157394 + 40 1 0 -4.912576 2.019692 -0.281448 + 41 1 0 -0.032048 -2.223578 2.669512 + 42 1 0 0.038951 -1.036913 3.958816 + 43 1 0 1.462364 -2.078787 3.660918 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394841 0.000000 + 3 C 2.406215 1.392089 0.000000 + 4 C 2.806406 2.434989 1.400067 0.000000 + 5 C 2.402947 2.779728 2.397096 1.398351 0.000000 + 6 C 1.394269 2.421822 2.786529 2.439032 1.393988 + 7 H 2.161689 1.091249 2.158939 3.421564 3.870974 + 8 H 3.393961 2.148486 1.093697 2.159423 3.392098 + 9 C 4.306312 3.809776 2.524223 1.500849 2.526248 + 10 H 4.828095 4.575653 3.406256 2.159592 2.677422 + 11 H 4.788794 4.273044 3.025166 2.161091 3.083292 + 12 H 4.831644 4.083412 2.712152 2.158802 3.377803 + 13 H 3.388072 3.873265 3.393607 2.159983 1.093626 + 14 H 2.167134 3.414778 3.877674 3.422943 2.158749 + 15 I 2.083906 3.027033 4.336574 4.889470 4.337202 + 16 Br 4.711145 5.874134 6.312438 5.770999 4.561127 + 17 Ni 3.702550 4.478202 4.849831 4.579299 3.793442 + 18 N 3.592965 3.990116 4.633560 4.929840 4.577237 + 19 C 4.132961 4.602646 5.511163 5.983601 5.592012 + 20 C 4.649931 4.804666 5.785334 6.534818 6.383447 + 21 C 4.668040 4.413105 5.221433 6.131332 6.280651 + 22 C 4.187884 3.760350 4.262547 5.076826 5.366800 + 23 C 3.625720 3.536256 3.937364 4.399560 4.436872 + 24 C 3.854981 3.665408 3.540807 3.638038 3.800965 + 25 C 4.637921 4.062077 3.539624 3.695232 4.300241 + 26 C 5.379686 4.852055 4.003733 3.737510 4.391550 + 27 C 5.430186 5.221892 4.402815 3.717783 4.000742 + 28 C 4.754903 4.889216 4.381874 3.658664 3.465749 + 29 N 3.941473 4.142482 3.982945 3.627549 3.371497 + 30 C 4.791032 5.581280 6.555613 6.858548 6.195562 + 31 H 5.396160 5.614185 6.698714 7.495181 7.294705 + 32 H 5.424557 5.001724 5.805431 6.855429 7.134155 + 33 H 4.666656 3.928974 4.168200 5.075734 5.635588 + 34 H 5.010288 4.201006 3.747520 4.236111 5.018786 + 35 H 6.203113 5.505661 4.509818 4.303435 5.161187 + 36 H 6.279296 6.082596 5.135228 4.272150 4.551855 + 37 C 5.398474 5.827089 5.389494 4.423378 3.836970 + 38 H 5.551499 6.342310 7.175478 7.335857 6.628794 + 39 H 4.259700 5.267989 6.258320 6.435137 5.604407 + 40 H 5.449484 6.204768 7.295879 7.721807 7.091873 + 41 H 4.826421 5.464728 5.164472 4.144272 3.253100 + 42 H 6.020618 6.537234 6.246039 5.394398 4.746304 + 43 H 6.175703 6.509810 5.881215 4.771428 4.309364 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411054 0.000000 + 8 H 3.880182 2.474738 0.000000 + 9 C 3.815291 4.681684 2.730301 0.000000 + 10 H 4.059497 5.527573 3.741039 1.100883 0.000000 + 11 H 4.321720 5.089418 3.118623 1.107544 1.776537 + 12 H 4.559494 4.790540 2.524116 1.095131 1.775535 + 13 H 2.144444 4.964513 4.303276 2.738023 2.461382 + 14 H 1.091429 4.317887 4.971289 4.684300 4.746578 + 15 I 3.029370 3.100735 5.173909 6.388260 6.884776 + 16 Br 3.900722 6.643202 7.330401 6.785388 6.469657 + 17 Ni 3.280788 5.149640 5.721140 5.633427 5.497237 + 18 N 3.913952 4.264583 5.296463 6.108813 6.280867 + 19 C 4.691031 4.633606 6.148044 7.262690 7.511984 + 20 C 5.509035 4.516050 6.230176 7.804544 8.207563 + 21 C 5.630326 3.984051 5.445076 7.277889 7.783249 + 22 C 4.980645 3.551922 4.440613 6.090481 6.561688 + 23 C 4.081355 3.730931 4.384608 5.439957 5.726514 + 24 C 3.911260 4.155298 3.957110 4.390783 4.525596 + 25 C 4.739318 4.465452 3.584130 4.046201 4.263329 + 26 C 5.174290 5.425030 4.007066 3.589186 3.549227 + 27 C 4.878354 5.992467 4.681103 3.515737 3.076911 + 28 C 4.072076 5.727177 4.947473 3.919542 3.464117 + 29 N 3.542941 4.864737 4.624395 4.335548 4.179860 + 30 C 5.140228 5.706441 7.321822 8.176797 8.317322 + 31 H 6.312710 5.220266 7.137402 8.808428 9.234590 + 32 H 6.503990 4.369661 5.868460 7.957158 8.550095 + 33 H 5.467976 3.640796 4.076615 5.899402 6.451234 + 34 H 5.370448 4.348346 3.526700 4.586697 4.990118 + 35 H 6.051478 5.997230 4.266149 3.843268 3.858192 + 36 H 5.588971 6.899680 5.361251 3.720605 3.043781 + 37 C 4.407519 6.762822 6.090008 4.620523 3.903962 + 38 H 5.699847 6.559065 7.942249 8.554095 8.569478 + 39 H 4.454981 5.528824 7.134728 7.789824 7.898151 + 40 H 5.953058 6.174551 8.020378 9.086845 9.294275 + 41 H 3.683816 6.454834 6.006849 4.549374 3.889004 + 42 H 5.098872 7.409723 6.955077 5.683433 4.995991 + 43 H 5.113156 7.479995 6.495497 4.630258 3.728819 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.779562 0.000000 + 13 H 3.225018 3.697313 0.000000 + 14 H 5.161392 5.495538 2.464836 0.000000 + 15 I 6.818799 6.889248 5.172168 3.115847 0.000000 + 16 Br 7.522361 7.435382 4.416660 3.108578 4.957014 + 17 Ni 6.555483 6.010909 4.036890 3.135461 4.361864 + 18 N 7.040804 6.237859 5.202684 4.121451 3.897954 + 19 C 8.130865 7.404662 6.272556 4.777734 3.733913 + 20 C 8.631877 7.812713 7.198057 5.765697 4.089608 + 21 C 8.101301 7.115984 7.173516 6.127823 4.559503 + 22 C 6.974880 5.854166 6.225670 5.612023 4.705330 + 23 C 6.402794 5.364737 5.166102 4.602177 4.388646 + 24 C 5.443513 4.260297 4.365099 4.519052 5.175446 + 25 C 5.089802 3.581809 4.850372 5.511723 6.168736 + 26 C 4.642008 3.040418 4.678367 5.914450 7.125107 + 27 C 4.580543 3.321668 3.979254 5.432722 7.199480 + 28 C 4.980375 4.050360 3.398485 4.422666 6.338537 + 29 N 5.393479 4.459945 3.644261 3.909765 5.293493 + 30 C 9.009569 8.463237 6.730070 4.903071 3.982107 + 31 H 9.595684 8.840632 8.113928 6.482063 4.449334 + 32 H 8.724533 7.710839 8.077143 7.056645 5.206169 + 33 H 6.754112 5.483303 6.511700 6.236070 5.432925 + 34 H 5.534283 3.964016 5.693624 6.218948 6.412849 + 35 H 4.774709 3.043972 5.431502 6.854529 8.000198 + 36 H 4.668349 3.536220 4.312038 6.091616 8.115932 + 37 C 5.548928 4.993682 3.369448 4.432885 6.854177 + 38 H 9.450141 8.821882 7.032123 5.393531 4.967660 + 39 H 8.553593 8.209744 6.075809 4.052151 3.395454 + 40 H 9.880111 9.360203 7.679530 5.709163 4.273580 + 41 H 5.373337 5.133694 2.680048 3.533423 6.199919 + 42 H 6.634154 6.001072 4.329578 4.984732 7.240757 + 43 H 5.474092 4.987081 3.664064 5.178064 7.762886 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.288208 0.000000 + 18 N 4.007922 1.975220 0.000000 + 19 C 4.531057 2.962401 1.343542 0.000000 + 20 C 5.903078 4.251816 2.378890 1.397432 0.000000 + 21 C 6.671957 4.724011 2.766344 2.410369 1.390541 + 22 C 6.303418 4.143225 2.392828 2.760034 2.398154 + 23 C 5.029154 2.802770 1.346922 2.335925 2.735278 + 24 C 5.016867 2.806170 2.375824 3.637154 4.207312 + 25 C 6.293406 4.152635 3.685870 4.853740 5.168305 + 26 C 6.644409 4.735542 4.763120 6.026032 6.483946 + 27 C 5.849918 4.260972 4.860812 6.197833 6.923841 + 28 C 4.467050 2.968363 3.934461 5.267841 6.199284 + 29 N 3.970197 1.978788 2.596149 3.934838 4.861656 + 30 C 3.994322 3.188148 2.420546 1.491659 2.532549 + 31 H 6.516796 5.111223 3.358341 2.154275 1.091060 + 32 H 7.741235 5.813307 3.858448 3.405166 2.160335 + 33 H 7.160972 4.950282 3.376684 3.849415 3.392834 + 34 H 7.165369 4.959755 4.102505 5.081845 5.097871 + 35 H 7.717731 5.826647 5.763259 6.984042 7.318446 + 36 H 6.453128 5.121094 5.904810 7.245972 8.007714 + 37 C 3.892058 3.191258 4.727863 5.973959 7.098924 + 38 H 3.839396 3.159349 2.744901 2.138602 3.233759 + 39 H 3.220318 2.886411 2.691254 2.139306 3.279385 + 40 H 4.911511 4.277156 3.345642 2.151687 2.649169 + 41 H 3.130873 2.894150 4.643474 5.804630 6.997450 + 42 H 3.700448 3.148200 4.733529 5.888615 7.078531 + 43 H 4.805310 4.282101 5.777644 7.046180 8.135142 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390174 0.000000 + 23 C 2.393848 1.393955 0.000000 + 24 C 3.779905 2.532730 1.476199 0.000000 + 25 C 4.414470 3.029440 2.533227 1.395262 0.000000 + 26 C 5.795332 4.414134 3.779431 2.394170 1.388674 + 27 C 6.486317 5.169656 4.207642 2.735359 2.397487 + 28 C 6.028293 4.854208 3.637267 2.334808 2.758527 + 29 N 4.763803 3.684867 2.375393 1.345274 2.392268 + 30 C 3.796632 4.250566 3.677120 4.783444 6.104163 + 31 H 2.164013 3.395967 3.825889 5.296489 6.248579 + 32 H 1.092167 2.158561 3.391272 4.683511 5.105550 + 33 H 2.159482 1.089642 2.164481 2.789195 2.746600 + 34 H 4.098225 2.744688 2.788698 2.165237 1.089537 + 35 H 6.491562 5.105098 4.682964 3.391867 2.157503 + 36 H 7.574715 6.250458 5.297011 3.826139 3.395329 + 37 C 7.156709 6.106541 4.785184 3.676728 4.249301 + 38 H 4.411601 4.729547 4.012579 4.944658 6.274546 + 39 H 4.441233 4.730997 3.984584 4.907876 6.271046 + 40 H 4.033904 4.791875 4.483465 5.718474 6.986052 + 41 H 7.183075 6.238950 4.890268 3.974429 4.731603 + 42 H 7.264663 6.316764 4.968806 4.025994 4.732606 + 43 H 8.109989 6.986175 5.718948 4.482410 4.790109 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391504 0.000000 + 28 C 2.409805 1.396313 0.000000 + 29 N 2.766354 2.378901 1.343888 0.000000 + 30 C 7.151699 7.093943 5.971274 4.726618 0.000000 + 31 H 7.571762 8.007519 7.247647 5.905809 2.750696 + 32 H 6.492179 7.321927 6.986992 5.764060 4.688909 + 33 H 4.100366 5.101462 5.083176 4.101754 5.339427 + 34 H 2.157950 3.392269 3.847805 3.375733 6.461928 + 35 H 1.092185 2.161115 3.404561 3.858531 8.170422 + 36 H 2.165011 1.091236 2.153859 3.358729 8.075174 + 37 C 3.795500 2.530048 1.491805 2.421953 6.349635 + 38 H 7.219148 7.047819 5.878343 4.726869 1.101137 + 39 H 7.214237 7.016275 5.810712 4.648793 1.101429 + 40 H 8.107046 8.131458 7.043792 5.776521 1.097486 + 41 H 4.453813 3.292645 2.142186 2.683271 6.032826 + 42 H 4.402922 3.221267 2.139673 2.757606 6.111442 + 43 H 4.033471 2.647988 2.152465 3.346564 7.446731 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505060 0.000000 + 33 H 4.308771 2.497030 0.000000 + 34 H 6.129168 4.586183 2.098198 0.000000 + 35 H 8.393693 7.066460 4.588697 2.495770 0.000000 + 36 H 9.089076 8.398070 6.133570 4.308233 2.505937 + 37 C 8.080931 8.176328 6.464550 5.338073 4.687321 + 38 H 3.485555 5.328112 5.793361 6.718743 8.252121 + 39 H 3.557579 5.368783 5.792825 6.737100 8.264097 + 40 H 2.407295 4.739448 5.868708 7.231223 9.096284 + 41 H 7.928519 8.225783 6.697504 5.793686 5.387306 + 42 H 8.008740 8.307879 6.770920 5.796130 5.312771 + 43 H 9.135809 9.099671 7.230962 5.866789 4.738843 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747676 0.000000 + 38 H 7.976877 6.123757 0.000000 + 39 H 7.947200 6.025071 1.761788 0.000000 + 40 H 9.131281 7.445984 1.789990 1.795090 0.000000 + 41 H 3.579451 1.101053 5.903599 5.533618 7.108661 + 42 H 3.462619 1.101202 5.703335 5.868664 7.200020 + 43 H 2.406310 1.097619 7.211331 7.104106 8.542812 + 41 42 43 + 41 H 0.000000 + 42 H 1.753716 0.000000 + 43 H 1.799199 1.788952 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1710243 0.1397164 0.1199913 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3600.2448942139 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3600.1732557373 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24475 LenP2D= 63706. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.22D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.009807 0.008752 -0.006417 + Rot= 0.999999 -0.001322 0.000704 -0.000135 Ang= -0.17 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7803 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + SCF Done: E(UPBE1PBE) = -5223.25819051 A.U. after 20 cycles + NFock= 20 Conv=0.60D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7803 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7803, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10501566D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10513785D+02 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24475 LenP2D= 63706. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000176503 0.000110082 -0.000163627 + 2 6 -0.000026736 0.000174083 -0.000149094 + 3 6 0.000331817 0.000152560 -0.000108940 + 4 6 0.000459764 -0.000564936 0.000304321 + 5 6 0.000100267 -0.000239802 0.000251829 + 6 6 -0.000220489 -0.000043991 -0.000004134 + 7 1 0.000012134 0.000082235 -0.000100115 + 8 1 0.000067687 0.000052010 -0.000063862 + 9 6 -0.001551367 -0.004895540 0.000575288 + 10 1 -0.000033689 0.000357826 -0.000928378 + 11 1 -0.000987389 0.002610184 0.001239757 + 12 1 0.002076839 0.002067321 -0.000711433 + 13 1 0.000052527 0.000075433 -0.000068919 + 14 1 -0.000077000 -0.000040181 0.000032958 + 15 53 -0.000017954 0.000021465 -0.000003701 + 16 35 0.000013635 0.000000911 -0.000002529 + 17 28 0.000003140 -0.000008807 -0.000008471 + 18 7 -0.000033575 0.000042385 -0.000055024 + 19 6 -0.000042051 0.000049025 -0.000035241 + 20 6 -0.000044227 -0.000106501 0.000079823 + 21 6 0.000011766 -0.000020019 0.000034130 + 22 6 -0.000070079 0.000000480 0.000013448 + 23 6 -0.000033758 0.000033018 -0.000031036 + 24 6 -0.000000161 0.000008547 -0.000008705 + 25 6 -0.000008533 0.000001909 -0.000006293 + 26 6 -0.000000666 -0.000000316 -0.000014311 + 27 6 0.000012985 0.000022138 -0.000018761 + 28 6 0.000006081 0.000016759 -0.000016997 + 29 7 0.000015689 0.000004370 -0.000016982 + 30 6 0.000036328 -0.000005593 -0.000045633 + 31 1 0.000012818 -0.000030803 0.000040964 + 32 1 -0.000012702 -0.000033468 0.000064638 + 33 1 0.000002662 0.000024718 -0.000001364 + 34 1 -0.000005670 0.000010006 0.000003304 + 35 1 -0.000000919 0.000012480 -0.000014676 + 36 1 0.000004530 0.000014494 -0.000014259 + 37 6 0.000009856 0.000010606 0.000009275 + 38 1 0.000025925 -0.000015524 0.000004025 + 39 1 0.000013409 0.000066698 -0.000002033 + 40 1 0.000048404 -0.000013074 0.000007856 + 41 1 -0.000004319 -0.000012031 -0.000025897 + 42 1 0.000023294 -0.000005485 -0.000022473 + 43 1 0.000006231 0.000014325 -0.000018725 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004895540 RMS 0.000605566 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 64 Step number 1 out of a maximum of 40 + Point Number: 64 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.28283 + NET REACTION COORDINATE UP TO THIS POINT = 17.65877 + # OF POINTS ALONG THE PATH = 64 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.913275 -1.272221 -1.987101 + 2 6 0 0.208485 -0.671947 -2.561217 + 3 6 0 1.478061 -1.017233 -2.103200 + 4 6 0 1.654301 -1.963889 -1.084784 + 5 6 0 0.510530 -2.532642 -0.514825 + 6 6 0 -0.771180 -2.192976 -0.948533 + 7 1 0 0.092287 0.056831 -3.365973 + 8 1 0 2.354150 -0.547108 -2.560147 + 9 6 0 3.028032 -2.389373 -0.659275 + 10 1 0 3.035657 -2.758882 0.373049 + 11 1 0 3.397048 -3.198052 -1.306171 + 12 1 0 3.759276 -1.558254 -0.742269 + 13 1 0 0.615197 -3.261711 0.293465 + 14 1 0 -1.645922 -2.639483 -0.471276 + 15 53 0 -2.813568 -0.812929 -2.710093 + 16 35 0 -3.087723 -1.840016 2.159984 + 17 28 0 -1.679794 -0.175471 1.464789 + 18 7 0 -1.675028 1.406448 0.282114 + 19 6 0 -2.766866 1.987116 -0.242903 + 20 6 0 -2.640492 2.981020 -1.216807 + 21 6 0 -1.375498 3.365126 -1.648154 + 22 6 0 -0.255729 2.765434 -1.083456 + 23 6 0 -0.443339 1.789725 -0.105684 + 24 6 0 0.660744 1.108067 0.598325 + 25 6 0 2.009033 1.409949 0.404082 + 26 6 0 2.958331 0.728867 1.154683 + 27 6 0 2.538001 -0.234034 2.067026 + 28 6 0 1.174955 -0.501318 2.209755 + 29 7 0 0.268445 0.171476 1.480713 + 30 6 0 -4.092473 1.524197 0.259644 + 31 1 0 -3.538410 3.436637 -1.636900 + 32 1 0 -1.261620 4.130074 -2.419345 + 33 1 0 0.746736 3.051430 -1.401164 + 34 1 0 2.311699 2.169528 -0.316011 + 35 1 0 4.021177 0.947353 1.030239 + 36 1 0 3.259247 -0.785360 2.672536 + 37 6 0 0.658417 -1.520989 3.168353 + 38 1 0 -4.186220 1.735608 1.336007 + 39 1 0 -4.181594 0.432030 0.151766 + 40 1 0 -4.917571 2.012447 -0.274273 + 41 1 0 -0.019222 -2.222432 2.657411 + 42 1 0 0.049827 -1.037969 3.948440 + 43 1 0 1.475887 -2.075073 3.647181 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395809 0.000000 + 3 C 2.407693 1.393135 0.000000 + 4 C 2.808029 2.437079 1.401567 0.000000 + 5 C 2.404886 2.782289 2.399065 1.398765 0.000000 + 6 C 1.395208 2.423638 2.788317 2.440082 1.395083 + 7 H 2.163058 1.091903 2.160689 3.424474 3.874189 + 8 H 3.395620 2.149293 1.094234 2.161886 3.394792 + 9 C 4.306397 3.810089 2.523905 1.499744 2.525709 + 10 H 4.834721 4.578003 3.404593 2.159961 2.686218 + 11 H 4.769841 4.257145 3.012265 2.146937 3.066103 + 12 H 4.843982 4.086836 2.710864 2.170893 3.399340 + 13 H 3.390469 3.875758 3.395029 2.159549 1.093540 + 14 H 2.168848 3.417291 3.879966 3.424075 2.159536 + 15 I 2.084413 3.029001 4.339140 4.891645 4.338921 + 16 Br 4.716878 5.875297 6.300643 5.747230 4.536713 + 17 Ni 3.702156 4.474463 4.838508 4.562341 3.777916 + 18 N 3.592335 3.993981 4.637448 4.930722 4.574735 + 19 C 4.135372 4.614966 5.523244 5.988816 5.589586 + 20 C 4.654750 4.823721 5.808115 6.550940 6.389224 + 21 C 4.672635 4.431777 5.249279 6.155930 6.294855 + 22 C 4.189463 3.770261 4.284212 5.100462 5.383316 + 23 C 3.624374 3.537563 3.944726 4.410028 4.445235 + 24 C 3.850680 3.654545 3.533149 3.641006 3.810043 + 25 C 4.631596 4.045895 3.529817 3.704773 4.316703 + 26 C 5.372569 4.830306 3.981692 3.737197 4.406407 + 27 C 5.424490 5.199909 4.373518 3.702328 4.007517 + 28 C 4.750642 4.870868 4.354265 3.636327 3.462813 + 29 N 3.937824 4.129426 3.964925 3.614160 3.369425 + 30 C 4.793237 5.592723 6.562983 6.855629 6.184285 + 31 H 5.402529 5.636848 6.724536 7.512308 7.299675 + 32 H 5.430743 5.024017 5.839569 6.886221 7.152586 + 33 H 4.668288 3.936874 4.193055 5.106584 5.658908 + 34 H 5.003862 4.187893 3.747591 4.255387 5.039259 + 35 H 6.195132 5.482455 4.488371 4.307058 5.179018 + 36 H 6.273691 6.059058 5.102357 4.252321 4.557160 + 37 C 5.395443 5.809585 5.358624 4.390571 3.822448 + 38 H 5.549978 6.348080 7.175678 7.325175 6.610824 + 39 H 4.261588 5.277484 6.262342 6.428620 5.590139 + 40 H 5.455018 6.221941 7.309450 7.723839 7.083783 + 41 H 4.824285 5.448847 5.133982 4.107498 3.231091 + 42 H 6.017732 6.521870 6.217928 5.363302 4.729380 + 43 H 6.172342 6.489937 5.846872 4.736632 4.296927 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.413388 0.000000 + 8 H 3.882507 2.475908 0.000000 + 9 C 3.815266 4.682812 2.731551 0.000000 + 10 H 4.069254 5.529190 3.736312 1.096489 0.000000 + 11 H 4.302582 5.075283 3.112491 1.099368 1.772922 + 12 H 4.579350 4.789482 2.510275 1.110119 1.791386 + 13 H 2.146344 4.967659 4.305360 2.736871 2.473418 + 14 H 1.091933 4.320966 4.974131 4.684415 4.758604 + 15 I 3.029682 3.103329 5.176722 6.388687 6.892454 + 16 Br 3.892793 6.651818 7.318827 6.756662 6.444628 + 17 Ni 3.274146 5.150776 5.710598 5.619310 5.486473 + 18 N 3.909896 4.272400 5.303688 6.116637 6.288783 + 19 C 4.685493 4.653420 6.165769 7.273779 7.521513 + 20 C 5.507861 4.542893 6.260887 7.828418 8.227562 + 21 C 5.634462 4.006259 5.481567 7.313222 7.813259 + 22 C 4.986955 3.559147 4.468223 6.126585 6.593382 + 23 C 4.084089 3.730858 4.394442 5.460929 5.746514 + 24 C 3.916639 4.140519 3.947553 4.406552 4.543595 + 25 C 4.747654 4.440513 3.568730 4.074793 4.293491 + 26 C 5.183622 5.394643 3.974055 3.608147 3.575098 + 27 C 4.886894 5.965199 4.641395 3.509748 3.080921 + 28 C 4.077246 5.707227 4.913711 3.902560 3.454315 + 29 N 3.545799 4.851241 4.603811 4.330452 4.179877 + 30 C 5.129138 5.728043 7.334881 8.176921 8.316722 + 31 H 6.310623 5.253070 7.172508 8.832684 9.254334 + 32 H 6.510359 4.395506 5.913514 8.000134 8.586138 + 33 H 5.478388 3.640934 4.108102 5.946179 6.492050 + 34 H 5.379188 4.323372 3.523927 4.627585 5.028731 + 35 H 6.061673 5.962876 4.231225 3.869694 3.890929 + 36 H 5.598023 6.870408 5.315725 3.705035 3.038490 + 37 C 4.409542 6.745919 6.053070 4.584746 3.872644 + 38 H 5.684663 6.575144 7.947782 8.546464 8.560562 + 39 H 4.442099 5.548091 7.143467 7.784395 7.894276 + 40 H 5.944138 6.203364 8.040800 9.091582 9.297228 + 41 H 3.683631 6.441166 5.971810 4.507109 3.852060 + 42 H 5.097886 7.396014 6.921890 5.650402 4.965898 + 43 H 5.117011 7.459470 6.452670 4.588410 3.690585 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.771478 0.000000 + 13 H 3.209608 3.722868 0.000000 + 14 H 5.142042 5.518936 2.466709 0.000000 + 15 I 6.799380 6.901458 5.174391 3.116408 0.000000 + 16 Br 7.477349 7.442034 4.383689 3.105072 4.984748 + 17 Ni 6.525990 6.030480 4.020431 3.133824 4.372806 + 18 N 7.032072 6.274590 5.199708 4.115580 3.895537 + 19 C 8.124675 7.443759 6.267074 4.765930 3.732219 + 20 C 8.639492 7.860486 7.200842 5.756305 4.080920 + 21 C 8.122159 7.171207 7.186634 6.124826 4.544436 + 22 C 6.996824 5.910241 6.243468 5.614314 4.689688 + 23 C 6.408406 5.410747 5.176565 4.604101 4.378897 + 24 C 5.445836 4.302019 4.380636 4.528673 5.167852 + 25 C 5.107370 3.631488 4.876415 5.524748 6.156034 + 26 C 4.654994 3.077477 4.707089 5.932004 7.115367 + 27 C 4.571851 3.337246 4.001190 5.452923 7.196894 + 28 C 4.956996 4.063284 3.406650 4.440385 6.341161 + 29 N 5.376672 4.485478 3.649187 3.921294 5.294404 + 30 C 8.991349 8.494428 6.713287 4.884270 3.989623 + 31 H 9.603597 8.888506 8.114593 6.469886 4.442517 + 32 H 8.754644 7.770396 8.094459 7.054755 5.189061 + 33 H 6.788904 5.546056 6.537952 6.243075 5.415010 + 34 H 5.565008 4.021633 5.722582 6.230045 6.394923 + 35 H 4.799243 3.080332 5.464408 6.872841 7.987641 + 36 H 4.655124 3.536705 4.333970 6.114083 8.114957 + 37 C 5.507631 4.990960 3.361095 4.450607 6.863829 + 38 H 9.424864 8.848710 7.008116 5.372225 4.974951 + 39 H 8.528710 8.235165 6.055824 4.031378 3.407587 + 40 H 9.866460 9.394499 7.664894 5.690603 4.282850 + 41 H 5.322848 5.126012 2.659103 3.550882 6.213305 + 42 H 6.593997 6.002788 4.315497 4.997430 7.251602 + 43 H 5.430252 4.974760 3.660097 5.198648 7.772217 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.288290 0.000000 + 18 N 4.007696 1.975148 0.000000 + 19 C 4.530315 2.962215 1.343476 0.000000 + 20 C 5.902976 4.251745 2.378689 1.397249 0.000000 + 21 C 6.672865 4.724281 2.766238 2.410299 1.390614 + 22 C 6.304781 4.143722 2.392913 2.760093 2.398199 + 23 C 5.030014 2.803070 1.346977 2.335930 2.735189 + 24 C 5.018065 2.806483 2.375889 3.637155 4.207234 + 25 C 6.294631 4.152842 3.686081 4.853959 5.168523 + 26 C 6.645642 4.735631 4.763246 6.026136 6.484056 + 27 C 5.851204 4.260976 4.860731 6.197652 6.923650 + 28 C 4.468222 2.968290 3.934181 5.267427 6.198843 + 29 N 3.971319 1.978955 2.595936 3.934528 4.861283 + 30 C 3.992336 3.187831 2.420415 1.491336 2.531894 + 31 H 6.516327 5.110993 3.358046 2.153978 1.091018 + 32 H 7.742537 5.813698 3.858358 3.405134 2.160489 + 33 H 7.163176 4.951224 3.377030 3.849640 3.392972 + 34 H 7.166642 4.960069 4.102931 5.082366 5.098446 + 35 H 7.718951 5.826717 5.763437 6.984233 7.318664 + 36 H 6.454381 5.121010 5.904677 7.245719 8.007467 + 37 C 3.892576 3.190577 4.727074 5.972941 7.097923 + 38 H 3.830237 3.154517 2.743195 2.137938 3.233757 + 39 H 3.223614 2.889998 2.692462 2.139045 3.278008 + 40 H 4.910746 4.277210 3.345279 2.151084 2.647941 + 41 H 3.131992 2.893078 4.642467 5.803591 6.996895 + 42 H 3.699469 3.147065 4.732045 5.886616 7.076007 + 43 H 4.805574 4.281314 5.776931 7.045217 8.134313 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390107 0.000000 + 23 C 2.393746 1.394002 0.000000 + 24 C 3.779849 2.532819 1.476240 0.000000 + 25 C 4.414685 3.029728 2.533420 1.395259 0.000000 + 26 C 5.795501 4.414414 3.779591 2.394209 1.388684 + 27 C 6.486293 5.169843 4.207691 2.735401 2.397472 + 28 C 6.028073 4.854252 3.637171 2.334790 2.758457 + 29 N 4.763587 3.684880 2.375295 1.345255 2.392195 + 30 C 3.796138 4.250317 3.676976 4.783402 6.104285 + 31 H 2.164123 3.395999 3.825755 5.296353 6.248775 + 32 H 1.092177 2.158393 3.391142 4.683411 5.105682 + 33 H 2.159464 1.089801 2.164820 2.789625 2.747138 + 34 H 4.098717 2.745134 2.789036 2.165263 1.089542 + 35 H 6.491803 5.105393 4.683141 3.391886 2.157496 + 36 H 7.574679 6.250653 5.297048 3.826178 3.395335 + 37 C 7.156093 6.106305 4.784769 3.676545 4.249206 + 38 H 4.411429 4.728964 4.011304 4.942776 6.273412 + 39 H 4.440375 4.731064 3.985494 4.909651 6.272467 + 40 H 4.032812 4.791090 4.482944 5.718123 6.985772 + 41 H 7.183187 6.239297 4.889987 3.974219 4.731332 + 42 H 7.262276 6.314999 4.967393 4.025166 4.732152 + 43 H 8.109670 6.986267 5.718749 4.482451 4.790336 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391483 0.000000 + 28 C 2.409764 1.396319 0.000000 + 29 N 2.766309 2.378883 1.343843 0.000000 + 30 C 7.151747 7.093744 5.970884 4.726360 0.000000 + 31 H 7.571829 8.007226 7.247072 5.905331 2.749780 + 32 H 6.492293 7.321891 6.986792 5.763858 4.688423 + 33 H 4.100952 5.102083 5.083712 4.102208 5.339351 + 34 H 2.157911 3.392225 3.847740 3.375695 6.462295 + 35 H 1.092183 2.161114 3.404539 3.858485 8.170550 + 36 H 2.165020 1.091237 2.153861 3.358701 8.074893 + 37 C 3.795566 2.530219 1.491794 2.421702 6.348599 + 38 H 7.217410 7.044787 5.874476 4.723504 1.100927 + 39 H 7.216127 7.018890 5.813697 4.651541 1.101095 + 40 H 8.106746 8.131047 7.043316 5.776151 1.097380 + 41 H 4.453558 3.292669 2.142122 2.682939 6.031409 + 42 H 4.402974 3.221341 2.139377 2.756851 6.109874 + 43 H 4.033890 2.648471 2.152547 3.346413 7.445589 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505364 0.000000 + 33 H 4.308878 2.496729 0.000000 + 34 H 6.129771 4.586541 2.098671 0.000000 + 35 H 8.393897 7.066631 4.589207 2.495679 0.000000 + 36 H 9.088709 8.398034 6.134224 4.308204 2.505987 + 37 C 8.079719 8.175783 6.464928 5.337982 4.687472 + 38 H 3.485877 5.328173 5.792887 6.718661 8.250830 + 39 H 3.555373 5.367717 5.793210 6.737994 8.265756 + 40 H 2.405651 4.738318 5.868027 7.231098 9.096010 + 41 H 7.927853 8.226259 6.698682 5.793423 5.387026 + 42 H 8.005846 8.305254 6.769574 5.795658 5.313099 + 43 H 9.134749 9.099480 7.231769 5.867037 4.739404 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747964 0.000000 + 38 H 7.973492 6.118286 0.000000 + 39 H 7.949996 6.028249 1.761183 0.000000 + 40 H 9.130814 7.445031 1.790117 1.794684 0.000000 + 41 H 3.579632 1.101035 5.897123 5.536223 7.107940 + 42 H 3.462965 1.101012 5.697510 5.872015 7.198013 + 43 H 2.407004 1.097517 7.205711 7.107080 8.541776 + 41 42 43 + 41 H 0.000000 + 42 H 1.753419 0.000000 + 43 H 1.799086 1.788852 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1709806 0.1395359 0.1199830 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3600.2652308629 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3600.1935716442 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24473 LenP2D= 63693. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.23D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.009115 0.008052 -0.005188 + Rot= 0.999999 -0.001295 0.000990 -0.000139 Ang= -0.19 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7803 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + SCF Done: E(UPBE1PBE) = -5223.25816271 A.U. after 20 cycles + NFock= 20 Conv=0.64D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7802, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24473 LenP2D= 63693. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000430439 -0.000132313 0.000221856 + 2 6 0.000060782 -0.000284459 0.000319855 + 3 6 -0.000458122 -0.000245124 0.000220725 + 4 6 -0.000415423 0.000537917 -0.000710693 + 5 6 -0.000148091 0.000397188 -0.000359356 + 6 6 0.000376867 0.000159518 -0.000052701 + 7 1 0.000088087 -0.000187635 0.000271846 + 8 1 -0.000169546 -0.000159144 0.000230149 + 9 6 0.003842459 0.006676800 -0.001946905 + 10 1 0.000332795 -0.000310755 0.001568542 + 11 1 0.000619679 -0.002343265 -0.000938147 + 12 1 -0.004783751 -0.004390209 0.001446560 + 13 1 -0.000159601 0.000012835 -0.000039623 + 14 1 0.000192629 0.000150077 -0.000155035 + 15 53 0.000209956 0.000017191 0.000003224 + 16 35 0.000000637 -0.000014193 0.000009438 + 17 28 0.000025308 0.000014136 -0.000013512 + 18 7 0.000064012 0.000041007 -0.000032163 + 19 6 0.000080793 0.000063046 -0.000059487 + 20 6 0.000060730 0.000035339 -0.000011527 + 21 6 -0.000083029 0.000016366 0.000012735 + 22 6 0.000017171 -0.000014779 0.000032168 + 23 6 -0.000037106 0.000025494 -0.000021545 + 24 6 -0.000025765 -0.000009691 0.000004146 + 25 6 -0.000001958 0.000012260 -0.000004361 + 26 6 -0.000012923 0.000021427 0.000003751 + 27 6 -0.000002051 -0.000009786 -0.000030973 + 28 6 0.000023258 0.000011277 -0.000046003 + 29 7 0.000005074 0.000019680 -0.000013768 + 30 6 -0.000009391 0.000070313 -0.000053040 + 31 1 0.000003225 -0.000011622 0.000006753 + 32 1 -0.000034824 -0.000052816 0.000052562 + 33 1 -0.000089156 -0.000021051 0.000044768 + 34 1 -0.000011494 -0.000000379 -0.000009699 + 35 1 -0.000006838 0.000006401 -0.000015179 + 36 1 0.000009019 0.000010886 -0.000025323 + 37 6 0.000019356 0.000002850 -0.000079500 + 38 1 -0.000038623 0.000010386 0.000124746 + 39 1 0.000015937 -0.000150703 -0.000039257 + 40 1 -0.000027704 0.000011463 0.000013476 + 41 1 0.000000998 -0.000012159 -0.000029113 + 42 1 -0.000028114 0.000036680 0.000083883 + 43 1 0.000064300 -0.000010454 0.000015729 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006676800 RMS 0.000962580 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 65 Step number 1 out of a maximum of 40 + Point Number: 65 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27901 + NET REACTION COORDINATE UP TO THIS POINT = 17.93778 + # OF POINTS ALONG THE PATH = 65 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.903465 -1.263859 -1.992404 + 2 6 0 0.226211 -0.671416 -2.557121 + 3 6 0 1.489372 -1.031787 -2.095211 + 4 6 0 1.652135 -1.986503 -1.083776 + 5 6 0 0.500222 -2.544015 -0.519494 + 6 6 0 -0.775491 -2.189111 -0.956722 + 7 1 0 0.121794 0.064046 -3.357111 + 8 1 0 2.372732 -0.564860 -2.541063 + 9 6 0 3.022607 -2.411242 -0.645024 + 10 1 0 3.017352 -2.774696 0.397255 + 11 1 0 3.404608 -3.229134 -1.280884 + 12 1 0 3.719815 -1.581138 -0.694049 + 13 1 0 0.591283 -3.275389 0.289108 + 14 1 0 -1.656973 -2.627574 -0.484913 + 15 53 0 -2.794240 -0.785478 -2.729214 + 16 35 0 -3.078156 -1.844646 2.158283 + 17 28 0 -1.675096 -0.176651 1.460810 + 18 7 0 -1.677144 1.408283 0.281853 + 19 6 0 -2.771615 1.987781 -0.238958 + 20 6 0 -2.650100 2.985786 -1.209128 + 21 6 0 -1.387158 3.375305 -1.641105 + 22 6 0 -0.264572 2.776657 -1.080921 + 23 6 0 -0.447413 1.796332 -0.107008 + 24 6 0 0.660088 1.114839 0.591846 + 25 6 0 2.007234 1.420160 0.394675 + 26 6 0 2.960044 0.739807 1.141625 + 27 6 0 2.544236 -0.225851 2.053201 + 28 6 0 1.182170 -0.496706 2.198676 + 29 7 0 0.272243 0.175169 1.472972 + 30 6 0 -4.095008 1.517229 0.262782 + 31 1 0 -3.550211 3.439693 -1.626243 + 32 1 0 -1.276931 4.143228 -2.409609 + 33 1 0 0.736393 3.067203 -1.398804 + 34 1 0 2.306364 2.181821 -0.324726 + 35 1 0 4.022109 0.961105 1.015040 + 36 1 0 3.268314 -0.776312 2.656152 + 37 6 0 0.670436 -1.518831 3.157342 + 38 1 0 -4.187359 1.718201 1.341668 + 39 1 0 -4.180893 0.425353 0.144603 + 40 1 0 -4.922610 2.008072 -0.265043 + 41 1 0 -0.007071 -2.221116 2.647230 + 42 1 0 0.063032 -1.038164 3.940146 + 43 1 0 1.490714 -2.071592 3.633264 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395013 0.000000 + 3 C 2.406262 1.392409 0.000000 + 4 C 2.806940 2.435869 1.400349 0.000000 + 5 C 2.403872 2.780941 2.397527 1.398620 0.000000 + 6 C 1.394671 2.422413 2.786604 2.439378 1.394478 + 7 H 2.162617 1.091693 2.159516 3.422682 3.872630 + 8 H 3.394569 2.149225 1.094134 2.159633 3.392652 + 9 C 4.306502 3.808272 2.521259 1.500366 2.528994 + 10 H 4.833829 4.576307 3.403652 2.162988 2.688789 + 11 H 4.788326 4.274683 3.026482 2.157347 3.079702 + 12 H 4.812600 4.062499 2.690710 2.142781 3.365024 + 13 H 3.389074 3.874916 3.394892 2.161353 1.094092 + 14 H 2.167953 3.415696 3.878025 3.423420 2.159089 + 15 I 2.084890 3.027498 4.337275 4.890826 4.339215 + 16 Br 4.721736 5.876252 6.294066 5.736438 4.523759 + 17 Ni 3.701638 4.472530 4.836362 4.562998 3.775980 + 18 N 3.593211 4.000959 4.650935 4.947081 4.582984 + 19 C 4.139773 4.629489 5.542515 6.006514 5.596498 + 20 C 4.660873 4.844107 5.836203 6.576367 6.401470 + 21 C 4.677522 4.451741 5.282338 6.188449 6.313364 + 22 C 4.191033 3.782756 4.313856 5.134342 5.404597 + 23 C 3.623185 3.542119 3.962619 4.435315 4.461701 + 24 C 3.844639 3.646223 3.537794 3.661992 3.827251 + 25 C 4.623232 4.032348 3.532670 3.730585 4.338372 + 26 C 5.363163 4.811041 3.972220 3.754437 4.426458 + 27 C 5.415812 5.179463 4.355639 3.706259 4.021274 + 28 C 4.743791 4.854069 4.337990 3.635224 3.470588 + 29 N 3.932165 4.118309 3.958545 3.621310 3.378736 + 30 C 4.796484 5.604904 6.575934 6.864328 6.182378 + 31 H 5.409505 5.659427 6.753626 7.536729 7.309971 + 32 H 5.436003 5.045988 5.876399 6.921768 7.172868 + 33 H 4.669004 3.947057 4.225362 5.145655 5.684605 + 34 H 4.995685 4.177509 3.758906 4.287085 5.062965 + 35 H 6.185181 5.462078 4.478843 4.325528 5.200419 + 36 H 6.265024 6.036854 5.079898 4.250136 4.568571 + 37 C 5.390924 5.794008 5.338276 4.378302 3.820877 + 38 H 5.549114 6.355345 7.183303 7.328526 6.603319 + 39 H 4.261662 5.284389 6.268327 6.430410 5.583099 + 40 H 5.462859 6.240483 7.328285 7.736551 7.084726 + 41 H 4.821418 5.435187 5.113179 4.090038 3.223314 + 42 H 6.014998 6.509654 6.201614 5.353913 4.727273 + 43 H 6.167063 6.471501 5.822081 4.720568 4.295307 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.412288 0.000000 + 8 H 3.880675 2.475517 0.000000 + 9 C 3.817335 4.679443 2.725147 0.000000 + 10 H 4.069622 5.526118 3.732642 1.103844 0.000000 + 11 H 4.319718 5.092409 3.122687 1.104170 1.781188 + 12 H 4.543832 4.769097 2.501782 1.085162 1.763230 + 13 H 2.144799 4.966605 4.304695 2.744210 2.479556 + 14 H 1.091724 4.319531 4.972028 4.687312 4.759115 + 15 I 3.031049 3.101483 5.175101 6.389261 6.892488 + 16 Br 3.888981 6.656001 7.309848 6.737868 6.412599 + 17 Ni 3.271658 5.147729 5.705314 5.612160 5.468094 + 18 N 3.910024 4.276121 5.316356 6.126624 6.288794 + 19 C 4.684669 4.668560 6.187081 7.286240 7.523171 + 20 C 5.509758 4.564405 6.293646 7.850205 8.239153 + 21 C 5.639614 4.023189 5.520109 7.343182 7.834356 + 22 C 4.993528 3.562104 4.500347 6.157097 6.616159 + 23 C 4.088204 3.726659 4.410564 5.480345 5.757880 + 24 C 3.921101 4.121673 3.945840 4.420926 4.552257 + 25 C 4.753596 4.412463 3.562646 4.097754 4.314761 + 26 C 5.189976 5.361991 3.950858 3.622863 3.592925 + 27 C 4.892302 5.934960 4.609945 3.505023 3.076135 + 28 C 4.080834 5.683803 4.887454 3.890923 3.435440 + 29 N 3.548377 4.833704 4.590444 4.328963 4.170670 + 30 C 5.122825 5.744283 7.350395 8.180307 8.308090 + 31 H 6.311163 5.279633 7.207954 8.854274 9.265315 + 32 H 6.516199 4.415192 5.958475 8.034977 8.612609 + 33 H 5.487265 3.637534 4.144182 5.984005 6.523526 + 34 H 5.385379 4.295658 3.529988 4.659595 5.059034 + 35 H 6.068663 5.927299 4.206528 3.889414 3.917577 + 36 H 5.603679 6.838577 5.278051 3.692036 3.026407 + 37 C 4.411972 6.726412 6.023263 4.559286 3.834488 + 38 H 5.673669 6.586619 7.957560 8.542999 8.543178 + 39 H 4.432279 5.559285 7.151456 7.782042 7.881552 + 40 H 5.940821 6.227851 8.063638 9.099515 9.292820 + 41 H 3.685100 6.425784 5.943487 4.478173 3.809983 + 42 H 5.099717 7.380263 6.896723 5.627451 4.929060 + 43 H 5.120299 7.436413 6.416425 4.556951 3.646469 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.777533 0.000000 + 13 H 3.222082 3.691179 0.000000 + 14 H 5.158977 5.481662 2.464432 0.000000 + 15 I 6.818712 6.870799 5.174136 3.118265 0.000000 + 16 Br 7.467992 7.376832 4.359543 3.101487 5.008999 + 17 Ni 6.529773 5.976711 4.013918 3.129407 4.379435 + 18 N 7.054927 6.246294 5.204094 4.108099 3.889345 + 19 C 8.151537 7.421789 6.268085 4.754411 3.727311 + 20 C 8.676974 7.854802 7.207884 5.746355 4.068644 + 21 C 8.167583 7.179444 7.202200 6.119161 4.525039 + 22 C 7.040767 5.917380 6.263923 5.612461 4.669571 + 23 C 6.439827 5.396083 5.192124 4.601825 4.364550 + 24 C 5.468968 4.275950 4.401191 4.531427 5.154902 + 25 C 5.135766 3.622988 4.905532 5.530301 6.138213 + 26 C 4.671047 3.055117 4.739158 5.941525 7.100821 + 27 C 4.569034 3.281184 4.028118 5.464472 7.189158 + 28 C 4.951033 3.997936 3.422963 4.450054 6.338716 + 29 N 5.383745 4.434675 3.661921 3.925628 5.290040 + 30 C 9.008613 8.460902 6.703074 4.866462 3.993306 + 31 H 9.641683 8.884313 8.118674 6.457454 4.431716 + 32 H 8.805826 7.789672 8.112286 7.049301 5.166867 + 33 H 6.839382 5.568174 6.564951 6.244508 5.392449 + 34 H 5.603465 4.036596 5.753211 6.234098 6.372015 + 35 H 4.817746 3.078208 5.499585 6.883345 7.970733 + 36 H 4.640599 3.474974 4.360594 6.127962 8.109057 + 37 C 5.486227 4.912821 3.364302 4.462305 6.869740 + 38 H 9.433550 8.806428 6.991369 5.350234 4.978078 + 39 H 8.539737 8.194542 6.040697 4.010838 3.412878 + 40 H 9.889531 9.367923 7.656700 5.674675 4.290223 + 41 H 5.299598 5.046127 2.651463 3.563384 6.223787 + 42 H 6.574620 5.928123 4.314429 5.006574 7.260042 + 43 H 5.399235 4.892349 3.666262 5.213102 7.777920 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.288505 0.000000 + 18 N 4.008163 1.975338 0.000000 + 19 C 4.530809 2.962487 1.343476 0.000000 + 20 C 5.903877 4.252083 2.378694 1.397143 0.000000 + 21 C 6.674033 4.724529 2.766050 2.409971 1.390450 + 22 C 6.305961 4.143911 2.392689 2.759799 2.398107 + 23 C 5.030812 2.803198 1.346860 2.335803 2.735196 + 24 C 5.018640 2.806444 2.375891 3.637149 4.207291 + 25 C 6.295273 4.152830 3.686124 4.853976 5.168571 + 26 C 6.646266 4.735641 4.763358 6.026223 6.484148 + 27 C 5.851738 4.260999 4.860877 6.197777 6.923766 + 28 C 4.468663 2.968308 3.934320 5.267557 6.198966 + 29 N 3.971710 1.978903 2.596045 3.934634 4.861412 + 30 C 3.991130 3.187550 2.420392 1.491486 2.531983 + 31 H 6.516879 5.111155 3.357952 2.153792 1.090971 + 32 H 7.743687 5.813779 3.857987 3.404667 2.160190 + 33 H 7.164489 4.951288 3.376653 3.849222 3.392778 + 34 H 7.167344 4.960096 4.103003 5.082409 5.098535 + 35 H 7.719651 5.826778 5.763594 6.984358 7.318786 + 36 H 6.454990 5.121107 5.904855 7.245869 8.007584 + 37 C 3.893098 3.190797 4.727321 5.973182 7.098140 + 38 H 3.819826 3.148987 2.742341 2.139014 3.236741 + 39 H 3.228596 2.893756 2.693278 2.138776 3.275932 + 40 H 4.911003 4.277607 3.345428 2.151248 2.647928 + 41 H 3.132469 2.893051 4.642919 5.804103 6.997781 + 42 H 3.700339 3.148079 4.732486 5.886975 7.075894 + 43 H 4.806417 4.281671 5.777267 7.045570 8.134628 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390102 0.000000 + 23 C 2.393685 1.393906 0.000000 + 24 C 3.779814 2.532743 1.476275 0.000000 + 25 C 4.414622 3.029616 2.533473 1.395313 0.000000 + 26 C 5.795481 4.414365 3.779695 2.394306 1.388762 + 27 C 6.486300 5.169834 4.207814 2.735512 2.397588 + 28 C 6.028087 4.854248 3.637272 2.334856 2.758536 + 29 N 4.763608 3.684872 2.375377 1.345284 2.392262 + 30 C 3.796009 4.250169 3.676899 4.783423 6.104438 + 31 H 2.164063 3.395942 3.825711 5.296366 6.248826 + 32 H 1.091995 2.158194 3.390869 4.683152 5.105375 + 33 H 2.159422 1.089677 2.164543 2.789307 2.746699 + 34 H 4.098702 2.745063 2.789138 2.165359 1.089562 + 35 H 6.491812 5.105381 4.683292 3.392036 2.157615 + 36 H 7.574679 6.250647 5.297186 3.826311 3.395451 + 37 C 7.156211 6.106418 4.784964 3.676697 4.249356 + 38 H 4.414074 4.730488 4.011478 4.942066 6.273643 + 39 H 4.438009 4.729494 3.985193 4.910246 6.272566 + 40 H 4.032653 4.791002 4.482989 5.718272 6.985957 + 41 H 7.184316 6.240446 4.890769 3.974708 4.731841 + 42 H 7.261688 6.314372 4.967331 4.025296 4.732191 + 43 H 8.109858 6.986422 5.718987 4.482578 4.790363 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391533 0.000000 + 28 C 2.409804 1.396334 0.000000 + 29 N 2.766384 2.378956 1.343886 0.000000 + 30 C 7.151958 7.093905 5.970949 4.726370 0.000000 + 31 H 7.571915 8.007298 7.247116 5.905372 2.749743 + 32 H 6.492033 7.321670 6.986592 5.763669 4.688187 + 33 H 4.100631 5.101847 5.083505 4.101999 5.339075 + 34 H 2.157982 3.392345 3.847841 3.375799 6.462538 + 35 H 1.092235 2.161192 3.404623 3.858612 8.170847 + 36 H 2.165050 1.091259 2.153941 3.358820 8.075089 + 37 C 3.795638 2.530228 1.491862 2.421837 6.348668 + 38 H 7.216830 7.042726 5.871296 4.720830 1.101323 + 39 H 7.217057 7.020981 5.816515 4.653770 1.101607 + 40 H 8.106999 8.131325 7.043590 5.776394 1.097475 + 41 H 4.453952 3.292890 2.142215 2.683110 6.030924 + 42 H 4.402906 3.221302 2.139711 2.757334 6.110837 + 43 H 4.033753 2.648258 2.152558 3.346560 7.445809 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505279 0.000000 + 33 H 4.308765 2.496604 0.000000 + 34 H 6.129899 4.586268 2.098178 0.000000 + 35 H 8.394034 7.066396 4.588923 2.495776 0.000000 + 36 H 9.088779 8.397801 6.133995 4.308310 2.506008 + 37 C 8.079822 8.175702 6.464869 5.338154 4.687564 + 38 H 3.489697 5.331362 5.794249 6.720137 8.250772 + 39 H 3.552451 5.364661 5.791474 6.737206 8.266433 + 40 H 2.405387 4.738041 5.867835 7.231307 9.096303 + 41 H 7.928505 8.227336 6.699959 5.793994 5.387474 + 42 H 8.005712 8.304319 6.768444 5.795686 5.312966 + 43 H 9.134966 9.099460 7.231730 5.867069 4.739232 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747999 0.000000 + 38 H 7.971043 6.113364 0.000000 + 39 H 7.952519 6.032565 1.761949 0.000000 + 40 H 9.131123 7.445396 1.790569 1.795259 0.000000 + 41 H 3.579900 1.101105 5.890460 5.539651 7.108438 + 42 H 3.462808 1.101255 5.693457 5.878684 7.198596 + 43 H 2.406733 1.097680 7.201003 7.111442 8.542316 + 41 42 43 + 41 H 0.000000 + 42 H 1.753830 0.000000 + 43 H 1.799438 1.788973 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1708154 0.1394581 0.1200186 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3600.0806439720 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3600.0089853948 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24472 LenP2D= 63674. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.22D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.010257 0.008536 -0.005610 + Rot= 0.999999 -0.001373 0.000630 0.000060 Ang= -0.17 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + SCF Done: E(UPBE1PBE) = -5223.25809967 A.U. after 20 cycles + NFock= 20 Conv=0.76D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7803 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7803, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest beta MO coefficient is 0.10098781D+02 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24472 LenP2D= 63674. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000090857 0.000047928 -0.000115806 + 2 6 0.000047285 0.000099722 -0.000184242 + 3 6 0.000205652 0.000082478 -0.000225712 + 4 6 -0.000522677 0.000032029 0.000670516 + 5 6 -0.000071275 -0.000370534 0.000065177 + 6 6 -0.000140065 -0.000056023 -0.000154785 + 7 1 0.000006942 -0.000132685 0.000124100 + 8 1 -0.000199855 -0.000148903 -0.000055484 + 9 6 -0.006842610 -0.007802498 0.004570593 + 10 1 -0.000512894 -0.000001588 -0.002968812 + 11 1 0.000301962 0.001325531 0.000479778 + 12 1 0.007367617 0.006606301 -0.001817330 + 13 1 0.000085123 0.000226664 -0.000394902 + 14 1 0.000130619 0.000040746 -0.000042937 + 15 53 0.000240347 -0.000033659 0.000162943 + 16 35 0.000020714 0.000010781 0.000001361 + 17 28 -0.000000762 0.000011033 0.000005554 + 18 7 -0.000012290 -0.000004501 0.000006680 + 19 6 -0.000032115 -0.000062246 0.000072190 + 20 6 -0.000007190 0.000017856 0.000010775 + 21 6 0.000003317 0.000003269 0.000016019 + 22 6 -0.000016529 -0.000005277 0.000010073 + 23 6 0.000020812 0.000002440 0.000004398 + 24 6 0.000029202 0.000019070 -0.000007540 + 25 6 -0.000017278 -0.000014861 0.000014283 + 26 6 -0.000023424 -0.000006198 -0.000032702 + 27 6 0.000018125 0.000034684 -0.000031683 + 28 6 -0.000031007 -0.000000745 -0.000007789 + 29 7 0.000043230 -0.000005736 -0.000009308 + 30 6 -0.000001948 -0.000130801 0.000076435 + 31 1 -0.000012899 0.000030554 0.000007266 + 32 1 -0.000018327 0.000050077 -0.000019756 + 33 1 -0.000020203 0.000004354 -0.000015025 + 34 1 -0.000016110 -0.000005258 0.000006613 + 35 1 -0.000028754 0.000015015 -0.000011993 + 36 1 -0.000010619 0.000012852 -0.000031165 + 37 6 0.000035277 0.000005436 0.000003956 + 38 1 0.000027700 -0.000048949 -0.000152531 + 39 1 -0.000023302 0.000176790 0.000024000 + 40 1 0.000013595 -0.000038473 0.000036597 + 41 1 0.000036362 0.000015693 0.000009718 + 42 1 0.000044009 -0.000015927 -0.000053528 + 43 1 -0.000024904 0.000013558 -0.000045995 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007802498 RMS 0.001371371 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 66 Step number 1 out of a maximum of 40 + Point Number: 66 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27157 + NET REACTION COORDINATE UP TO THIS POINT = 18.20935 + # OF POINTS ALONG THE PATH = 66 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.895711 -1.257370 -1.999326 + 2 6 0 0.241586 -0.671410 -2.555116 + 3 6 0 1.499225 -1.037737 -2.083833 + 4 6 0 1.647201 -1.989763 -1.067496 + 5 6 0 0.488224 -2.549159 -0.520383 + 6 6 0 -0.781317 -2.188171 -0.967302 + 7 1 0 0.146069 0.064834 -3.354332 + 8 1 0 2.387172 -0.579051 -2.526563 + 9 6 0 3.007091 -2.432877 -0.610406 + 10 1 0 2.986910 -2.813652 0.413083 + 11 1 0 3.389978 -3.249405 -1.244926 + 12 1 0 3.755987 -1.612638 -0.672040 + 13 1 0 0.571747 -3.286116 0.281963 + 14 1 0 -1.667119 -2.624107 -0.503080 + 15 53 0 -2.777755 -0.761382 -2.742231 + 16 35 0 -3.068740 -1.849040 2.156573 + 17 28 0 -1.671212 -0.177164 1.456968 + 18 7 0 -1.679678 1.410165 0.281417 + 19 6 0 -2.776726 1.988346 -0.235404 + 20 6 0 -2.659787 2.991287 -1.201256 + 21 6 0 -1.398756 3.385809 -1.634236 + 22 6 0 -0.273518 2.787365 -1.079040 + 23 6 0 -0.451739 1.802932 -0.108426 + 24 6 0 0.658962 1.122051 0.585950 + 25 6 0 2.004825 1.431048 0.386432 + 26 6 0 2.960939 0.751352 1.129630 + 27 6 0 2.549613 -0.217193 2.039995 + 28 6 0 1.188579 -0.491971 2.187748 + 29 7 0 0.275387 0.179145 1.465511 + 30 6 0 -4.097853 1.509923 0.265049 + 31 1 0 -3.561792 3.444650 -1.614957 + 32 1 0 -1.292143 4.157149 -2.399936 + 33 1 0 0.726003 3.081518 -1.397947 + 34 1 0 2.300488 2.194729 -0.332237 + 35 1 0 4.022123 0.975504 1.001108 + 36 1 0 3.276355 -0.767531 2.639801 + 37 6 0 0.681905 -1.517034 3.145976 + 38 1 0 -4.188275 1.699574 1.346171 + 39 1 0 -4.181548 0.419123 0.136197 + 40 1 0 -4.927969 2.003888 -0.255982 + 41 1 0 0.003927 -2.219533 2.636886 + 42 1 0 0.076482 -1.038900 3.931959 + 43 1 0 1.504860 -2.069187 3.618038 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394883 0.000000 + 3 C 2.406471 1.392107 0.000000 + 4 C 2.805550 2.434507 1.400425 0.000000 + 5 C 2.402346 2.779733 2.398103 1.398386 0.000000 + 6 C 1.394471 2.422406 2.787654 2.438669 1.393480 + 7 H 2.160919 1.090836 2.158903 3.421167 3.870568 + 8 H 3.393438 2.147763 1.093093 2.160218 3.392946 + 9 C 4.306133 3.812176 2.528055 1.501526 2.523155 + 10 H 4.828714 4.575611 3.406122 2.160029 2.680437 + 11 H 4.785860 4.274931 3.028232 2.157649 3.071723 + 12 H 4.850381 4.096694 2.723352 2.178436 3.402696 + 13 H 3.387258 3.872301 3.392995 2.158280 1.092630 + 14 H 2.168361 3.415704 3.878284 3.421356 2.156716 + 15 I 2.083267 3.026470 4.336175 4.888138 4.335825 + 16 Br 4.726904 5.877507 6.285345 5.714414 4.506468 + 17 Ni 3.703271 4.472124 4.830065 4.546460 3.768215 + 18 N 3.596128 4.008757 4.657473 4.944412 4.584641 + 19 C 4.145396 4.643874 5.554964 6.007401 5.597327 + 20 C 4.669043 4.864796 5.857419 6.586266 6.408596 + 21 C 4.684598 4.472109 5.307371 6.204500 6.326548 + 22 C 4.194512 3.795689 4.334009 5.148810 5.419487 + 23 C 3.624647 3.548148 3.972140 4.439584 4.471458 + 24 C 3.842175 3.641016 3.535317 3.659766 3.838087 + 25 C 4.618717 4.022692 3.528844 3.734133 4.354818 + 26 C 5.357152 4.795465 3.957750 3.750597 4.441873 + 27 C 5.410022 5.162204 4.333885 3.689560 4.030251 + 28 C 4.739376 4.839809 4.317495 3.612524 3.472246 + 29 N 3.929395 4.109748 3.946698 3.605851 3.381230 + 30 C 4.799897 5.616250 6.582940 6.857778 6.174557 + 31 H 5.418923 5.682564 6.776838 7.547594 7.316179 + 32 H 5.443773 5.068667 5.905802 6.942598 7.188672 + 33 H 4.670927 3.957040 4.246949 5.164852 5.703611 + 34 H 4.991179 4.170734 3.762837 4.298530 5.081749 + 35 H 6.178465 5.445321 4.464864 4.325758 5.217914 + 36 H 6.258400 6.017161 5.054099 4.229898 4.575438 + 37 C 5.387989 5.780261 5.314945 4.348404 3.813789 + 38 H 5.547688 6.361232 7.183694 7.313671 6.588278 + 39 H 4.262372 5.291176 6.270739 6.420743 5.572125 + 40 H 5.471211 6.258396 7.341753 7.735675 7.080628 + 41 H 4.819706 5.423104 5.090948 4.059014 3.211160 + 42 H 6.014402 6.499573 6.181743 5.325960 4.719509 + 43 H 6.162513 6.454260 5.794416 4.688368 4.288409 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.410863 0.000000 + 8 H 3.880707 2.474335 0.000000 + 9 C 3.813042 4.685418 2.737267 0.000000 + 10 H 4.061555 5.527158 3.740942 1.092212 0.000000 + 11 H 4.313119 5.094774 3.127140 1.102696 1.761062 + 12 H 4.583181 4.800012 2.526106 1.112401 1.792040 + 13 H 2.144045 4.963135 4.302533 2.730428 2.464433 + 14 H 1.090957 4.318298 4.971319 4.679351 4.747133 + 15 I 3.028508 3.099362 5.172642 6.387723 6.884706 + 16 Br 3.886632 6.660930 7.301480 6.701698 6.375040 + 17 Ni 3.273094 5.148755 5.700922 5.590062 5.453335 + 18 N 3.913358 4.285083 5.327383 6.126183 6.295635 + 19 C 4.686216 4.687253 6.205383 7.289745 7.529889 + 20 C 5.514541 4.590499 6.322622 7.866648 8.257638 + 21 C 5.647590 4.046491 5.554243 7.369994 7.865043 + 22 C 5.002629 3.572839 4.528504 6.183279 6.650429 + 23 C 4.095752 3.730182 4.425003 5.491591 5.780063 + 24 C 3.929957 4.111762 3.945655 4.425211 4.575914 + 25 C 4.763815 4.394864 3.559808 4.114382 4.356912 + 26 C 5.200230 5.338606 3.932802 3.628935 3.636395 + 27 C 4.901396 5.912303 4.583752 3.484704 3.095104 + 28 C 4.088022 5.666701 4.865073 3.860540 3.431273 + 29 N 3.555191 4.822932 4.579427 4.312110 4.173343 + 30 C 5.118006 5.761863 7.362911 8.172656 8.301149 + 31 H 6.314996 5.310067 7.239570 8.871565 9.282500 + 32 H 6.525065 4.441437 5.998749 8.069342 8.649592 + 33 H 5.497916 3.641997 4.175287 6.019314 6.568452 + 34 H 5.395428 4.279139 3.537858 4.689499 5.109849 + 35 H 6.079187 5.901099 4.187383 3.904399 3.971794 + 36 H 5.611961 6.813307 5.245711 3.661929 3.037871 + 37 C 4.417069 6.711440 5.997120 4.511725 3.803021 + 38 H 5.663398 6.599518 7.964089 8.525176 8.527786 + 39 H 4.424620 5.571139 7.157844 7.769675 7.868564 + 40 H 5.939196 6.253444 8.083217 9.098114 9.289868 + 41 H 3.688870 6.413520 5.918805 4.428252 3.767820 + 42 H 5.104841 7.369743 6.874828 5.582537 4.899267 + 43 H 5.125047 7.417163 6.383972 4.502077 3.608661 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.772335 0.000000 + 13 H 3.205490 3.721564 0.000000 + 14 H 5.149327 5.519212 2.463142 0.000000 + 15 I 6.817119 6.906526 5.170995 3.117219 0.000000 + 16 Br 7.432783 7.391470 4.339642 3.104678 5.026525 + 17 Ni 6.508037 6.003977 4.009624 3.135177 4.381669 + 18 N 7.052853 6.292286 5.208068 4.109860 3.881216 + 19 C 8.153613 7.472220 6.268962 4.751590 3.720912 + 20 C 8.691824 7.914439 7.214467 5.745040 4.058453 + 21 C 8.192045 7.244423 7.215904 6.121325 4.508712 + 22 C 7.063378 5.980182 6.281239 5.617641 4.650915 + 23 C 6.447987 5.448737 5.205606 4.607774 4.350055 + 24 C 5.469935 4.318868 4.419497 4.542064 5.141510 + 25 C 5.146516 3.667554 4.931153 5.542445 6.121140 + 26 C 4.672114 3.076778 4.767382 5.956374 7.086062 + 27 C 4.548762 3.279898 4.052274 5.480995 7.179601 + 28 C 4.922688 4.003232 3.437986 4.465599 6.333172 + 29 N 5.366759 4.460289 3.673779 3.937881 5.283120 + 30 C 8.999935 8.503606 6.693835 4.856819 3.993146 + 31 H 9.657868 8.945118 8.123279 6.454136 4.424496 + 32 H 8.838176 7.858733 8.128275 7.051532 5.149384 + 33 H 6.870282 5.634079 6.587310 6.251558 5.371340 + 34 H 5.626596 4.090230 5.779745 6.244380 6.351001 + 35 H 4.826401 3.093337 5.530251 6.898352 7.954099 + 36 H 4.611260 3.451455 4.383786 6.145121 8.100527 + 37 C 5.441948 4.902689 3.368139 4.478743 6.871043 + 38 H 9.414675 8.840544 6.974772 5.335745 4.976033 + 39 H 8.526055 8.233211 6.028587 3.999035 3.413148 + 40 H 9.887535 9.416127 7.649863 5.666793 4.295529 + 41 H 5.253042 5.039372 2.646825 3.579869 6.228873 + 42 H 6.531901 5.921548 4.314828 5.022211 7.264193 + 43 H 5.347430 4.866289 3.671650 5.230010 7.778442 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.288602 0.000000 + 18 N 4.008506 1.975249 0.000000 + 19 C 4.531265 2.962384 1.343470 0.000000 + 20 C 5.905169 4.252355 2.378840 1.397296 0.000000 + 21 C 6.675531 4.724886 2.766190 2.410069 1.390438 + 22 C 6.307036 4.144070 2.392657 2.759747 2.398083 + 23 C 5.031482 2.803276 1.346876 2.335822 2.735313 + 24 C 5.018964 2.806483 2.375918 3.637175 4.207403 + 25 C 6.295510 4.152788 3.686059 4.853915 5.168530 + 26 C 6.646328 4.735622 4.763279 6.026132 6.484049 + 27 C 5.851702 4.261090 4.860843 6.197720 6.923720 + 28 C 4.468487 2.968425 3.934351 5.267568 6.199060 + 29 N 3.971686 1.978959 2.596106 3.934681 4.861587 + 30 C 3.989933 3.186772 2.420287 1.491549 2.532296 + 31 H 6.518489 5.111610 3.358231 2.154140 1.091009 + 32 H 7.745475 5.814265 3.858206 3.404834 2.160213 + 33 H 7.165548 4.951382 3.376534 3.849109 3.392698 + 34 H 7.167625 4.959993 4.102905 5.082330 5.098434 + 35 H 7.719682 5.826707 5.763455 6.984208 7.318586 + 36 H 6.454719 5.121137 5.904794 7.245788 8.007509 + 37 C 3.893133 3.191419 4.727713 5.973571 7.098612 + 38 H 3.808250 3.141660 2.740532 2.139448 3.239473 + 39 H 3.234938 2.898583 2.694923 2.138708 3.274227 + 40 H 4.911437 4.277576 3.345549 2.151397 2.648235 + 41 H 3.131972 2.893020 4.643002 5.804165 6.998525 + 42 H 3.701451 3.150016 4.733759 5.888288 7.076685 + 43 H 4.806471 4.282220 5.777562 7.045891 8.135003 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390158 0.000000 + 23 C 2.393832 1.393901 0.000000 + 24 C 3.779950 2.532780 1.476284 0.000000 + 25 C 4.414584 3.029530 2.533356 1.395218 0.000000 + 26 C 5.795364 4.414213 3.779547 2.394181 1.388698 + 27 C 6.486232 5.169701 4.207700 2.735395 2.397449 + 28 C 6.028186 4.854242 3.637257 2.334806 2.758441 + 29 N 4.763809 3.684948 2.375431 1.345299 2.392201 + 30 C 3.796229 4.250173 3.676884 4.783378 6.104395 + 31 H 2.163923 3.395877 3.825873 5.296529 6.248791 + 32 H 1.092076 2.158396 3.391111 4.683390 5.105436 + 33 H 2.159403 1.089619 2.164422 2.789238 2.746534 + 34 H 4.098570 2.744894 2.788970 2.165251 1.089546 + 35 H 6.491573 5.105133 4.683070 3.391855 2.157507 + 36 H 7.574581 6.250492 5.297048 3.826169 3.395321 + 37 C 7.156636 6.106671 4.785233 3.676823 4.249280 + 38 H 4.416744 4.731835 4.011014 4.940362 6.272774 + 39 H 4.436168 4.728432 3.985755 4.911917 6.273582 + 40 H 4.032943 4.791155 4.483167 5.718416 6.986020 + 41 H 7.185392 6.241322 4.891278 3.975122 4.732323 + 42 H 7.262018 6.314500 4.967871 4.025515 4.731798 + 43 H 8.110138 6.986506 5.719102 4.482534 4.790082 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391414 0.000000 + 28 C 2.409715 1.396334 0.000000 + 29 N 2.766302 2.378912 1.343853 0.000000 + 30 C 7.151885 7.093812 5.970821 4.726236 0.000000 + 31 H 7.571831 8.007312 7.247315 5.905654 2.750447 + 32 H 6.491994 7.321676 6.986783 5.763969 4.688492 + 33 H 4.100397 5.101616 5.083405 4.101976 5.339012 + 34 H 2.157912 3.392183 3.847729 3.375723 6.462544 + 35 H 1.092187 2.161040 3.404492 3.858482 8.170764 + 36 H 2.164973 1.091234 2.153856 3.358714 8.074972 + 37 C 3.795421 2.530043 1.491869 2.422033 6.348881 + 38 H 7.215073 7.039498 5.866999 4.717015 1.101348 + 39 H 7.218892 7.024093 5.820414 4.657138 1.101567 + 40 H 8.107011 8.131356 7.043670 5.776516 1.097529 + 41 H 4.454425 3.293352 2.142335 2.683183 6.029846 + 42 H 4.402061 3.220421 2.139664 2.758000 6.112920 + 43 H 4.033334 2.647945 2.152528 3.346637 7.446003 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505026 0.000000 + 33 H 4.308613 2.496773 0.000000 + 34 H 6.129764 4.586226 2.097889 0.000000 + 35 H 8.393822 7.066214 4.588591 2.495664 0.000000 + 36 H 9.088767 8.397773 6.133749 4.308167 2.505924 + 37 C 8.080455 8.176206 6.464971 5.338066 4.687244 + 38 H 3.493716 5.334845 5.795695 6.720586 8.249484 + 39 H 3.550275 5.362227 5.790164 6.737136 8.267881 + 40 H 2.406044 4.738386 5.867943 7.231378 9.096262 + 41 H 7.929407 8.228697 6.700926 5.794445 5.387943 + 42 H 8.006719 8.304514 6.768133 5.795337 5.311854 + 43 H 9.135514 9.099808 7.231631 5.866743 4.738679 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747569 0.000000 + 38 H 7.967483 6.107742 0.000000 + 39 H 7.955910 6.038266 1.761713 0.000000 + 40 H 9.131114 7.445864 1.790712 1.795112 0.000000 + 41 H 3.580098 1.101060 5.882168 5.543839 7.108415 + 42 H 3.461575 1.101325 5.689789 5.887653 7.200135 + 43 H 2.406128 1.097712 7.195605 7.116892 8.542790 + 41 42 43 + 41 H 0.000000 + 42 H 1.753959 0.000000 + 43 H 1.799462 1.788939 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1708902 0.1394474 0.1201453 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3600.6099165111 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3600.5382431853 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24472 LenP2D= 63668. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.22D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.007854 0.009208 -0.002455 + Rot= 0.999999 -0.001113 0.000588 -0.000057 Ang= -0.14 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7803 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25815269 A.U. after 21 cycles + NFock= 21 Conv=0.47D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7801, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24472 LenP2D= 63668. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000037185 -0.000064246 0.000017624 + 2 6 -0.000179809 -0.000079951 0.000119483 + 3 6 0.000128355 -0.000183937 0.000575312 + 4 6 0.001334707 -0.000886199 0.000313069 + 5 6 0.000408376 0.000471158 0.000014613 + 6 6 -0.000098243 0.000233681 -0.000154329 + 7 1 0.000071744 0.000207332 -0.000390703 + 8 1 0.000429580 0.000275548 0.000024864 + 9 6 0.006002966 0.006015839 -0.006173204 + 10 1 -0.000189709 -0.000256918 0.004788279 + 11 1 -0.000790091 -0.000465808 -0.000944734 + 12 1 -0.006275825 -0.005041931 0.001556888 + 13 1 -0.000141649 -0.000274631 0.000525666 + 14 1 -0.000390010 -0.000185199 -0.000035714 + 15 53 -0.000217688 0.000065155 -0.000174650 + 16 35 0.000021990 0.000006350 -0.000008717 + 17 28 -0.000008922 -0.000016112 -0.000003583 + 18 7 -0.000033912 -0.000002964 -0.000012577 + 19 6 -0.000043465 0.000003547 0.000033595 + 20 6 -0.000037710 -0.000062818 0.000055560 + 21 6 0.000012566 -0.000006049 0.000021775 + 22 6 -0.000050418 0.000012821 -0.000007095 + 23 6 -0.000009296 -0.000005912 0.000000572 + 24 6 -0.000016686 -0.000004870 0.000010946 + 25 6 0.000004556 0.000005573 -0.000013722 + 26 6 -0.000002455 0.000005000 -0.000005022 + 27 6 -0.000029276 0.000028506 -0.000003703 + 28 6 0.000034327 0.000044370 0.000009919 + 29 7 0.000022854 0.000025165 -0.000010106 + 30 6 -0.000036604 -0.000024081 0.000107558 + 31 1 -0.000013855 0.000002941 0.000043275 + 32 1 -0.000010292 0.000014128 0.000030166 + 33 1 0.000017987 0.000025627 -0.000025258 + 34 1 -0.000012061 0.000018574 0.000015838 + 35 1 -0.000004459 0.000005000 -0.000028949 + 36 1 -0.000000447 0.000022183 -0.000032512 + 37 6 0.000014636 0.000018352 0.000029278 + 38 1 0.000047182 -0.000040044 -0.000188806 + 39 1 -0.000005703 0.000152400 0.000016661 + 40 1 0.000042535 -0.000046896 0.000043662 + 41 1 0.000017092 0.000012032 -0.000000971 + 42 1 0.000057687 -0.000044330 -0.000086427 + 43 1 -0.000033373 0.000021615 -0.000053820 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006275825 RMS 0.001267201 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 67 Step number 1 out of a maximum of 40 + Point Number: 67 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26644 + NET REACTION COORDINATE UP TO THIS POINT = 18.47579 + # OF POINTS ALONG THE PATH = 67 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.884482 -1.252059 -2.008480 + 2 6 0 0.263011 -0.672067 -2.551756 + 3 6 0 1.514103 -1.049996 -2.067555 + 4 6 0 1.647901 -2.010235 -1.055914 + 5 6 0 0.478541 -2.558414 -0.517499 + 6 6 0 -0.785675 -2.185869 -0.976901 + 7 1 0 0.182176 0.066415 -3.352811 + 8 1 0 2.410910 -0.593444 -2.498524 + 9 6 0 3.004016 -2.457628 -0.598421 + 10 1 0 2.967703 -2.821873 0.446952 + 11 1 0 3.378981 -3.274470 -1.233059 + 12 1 0 3.727460 -1.638116 -0.641317 + 13 1 0 0.545559 -3.297973 0.286926 + 14 1 0 -1.680930 -2.618915 -0.524477 + 15 53 0 -2.758080 -0.739179 -2.765479 + 16 35 0 -3.059698 -1.852772 2.156079 + 17 28 0 -1.666863 -0.178634 1.453272 + 18 7 0 -1.682271 1.410891 0.280900 + 19 6 0 -2.781995 1.988259 -0.231128 + 20 6 0 -2.669915 2.996338 -1.192235 + 21 6 0 -1.410998 3.395856 -1.626808 + 22 6 0 -0.282911 2.797178 -1.077590 + 23 6 0 -0.456275 1.808530 -0.110321 + 24 6 0 0.657888 1.128823 0.579592 + 25 6 0 2.002522 1.441594 0.377419 + 26 6 0 2.962220 0.762489 1.116619 + 27 6 0 2.555441 -0.208647 2.026306 + 28 6 0 1.195490 -0.487091 2.176791 + 29 7 0 0.278864 0.182996 1.457975 + 30 6 0 -4.100699 1.504018 0.269214 + 31 1 0 -3.574101 3.450038 -1.600983 + 32 1 0 -1.308144 4.171346 -2.388980 + 33 1 0 0.715069 3.095007 -1.398160 + 34 1 0 2.294479 2.207924 -0.339949 + 35 1 0 4.022569 0.989282 0.985631 + 36 1 0 3.284951 -0.758518 2.623141 + 37 6 0 0.693654 -1.515567 3.133773 + 38 1 0 -4.188001 1.685980 1.351308 + 39 1 0 -4.183306 0.414571 0.133288 + 40 1 0 -4.932981 2.000044 -0.246161 + 41 1 0 0.015358 -2.217779 2.624866 + 42 1 0 0.089649 -1.040671 3.922630 + 43 1 0 1.518806 -2.067663 3.601826 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395808 0.000000 + 3 C 2.407806 1.393741 0.000000 + 4 C 2.809836 2.438475 1.401206 0.000000 + 5 C 2.405706 2.782617 2.397997 1.399211 0.000000 + 6 C 1.394962 2.423119 2.787241 2.441184 1.395737 + 7 H 2.164107 1.092510 2.161547 3.425867 3.875120 + 8 H 3.396105 2.149997 1.094731 2.161158 3.394056 + 9 C 4.308373 3.810099 2.521829 1.499503 2.528780 + 10 H 4.830403 4.574853 3.402241 2.158527 2.682444 + 11 H 4.782107 4.268575 3.020337 2.150886 3.072021 + 12 H 4.825783 4.072522 2.697960 2.152888 3.379016 + 13 H 3.391117 3.877284 3.396331 2.162555 1.094778 + 14 H 2.169076 3.417453 3.879541 3.425497 2.160329 + 15 I 2.084817 3.029385 4.339961 4.893962 4.340363 + 16 Br 4.736663 5.882021 6.277197 5.701156 4.490556 + 17 Ni 3.707842 4.473046 4.824318 4.542955 3.761656 + 18 N 3.601253 4.018305 4.667763 4.957945 4.589328 + 19 C 4.154418 4.662049 5.573142 6.024301 5.602262 + 20 C 4.680054 4.889535 5.886002 6.612707 6.420539 + 21 C 4.693187 4.495090 5.340045 6.237676 6.344624 + 22 C 4.198186 3.808787 4.360050 5.180707 5.438371 + 23 C 3.626785 3.554060 3.985515 4.461465 4.484403 + 24 C 3.840002 3.633796 3.533800 3.675417 3.851167 + 25 C 4.613358 4.009181 3.524837 3.754374 4.373038 + 26 C 5.349931 4.775003 3.939683 3.759698 4.457286 + 27 C 5.403821 5.140880 4.307198 3.683671 4.038053 + 28 C 4.735816 4.823162 4.293350 3.602087 3.473269 + 29 N 3.927984 4.099918 3.933884 3.606128 3.384922 + 30 C 4.809148 5.633399 6.596172 6.866756 6.171849 + 31 H 5.432294 5.711318 6.808658 7.575024 7.327984 + 32 H 5.453218 5.094474 5.943972 6.980488 7.210017 + 33 H 4.672048 3.965601 4.274061 5.201039 5.726489 + 34 H 4.986108 4.160925 3.769304 4.327070 5.103639 + 35 H 6.169883 5.422865 4.446684 4.336365 5.235044 + 36 H 6.251374 5.993260 5.022300 4.216892 4.580304 + 37 C 5.385417 5.763869 5.286181 4.325362 3.803366 + 38 H 5.552791 6.372268 7.189450 7.315359 6.579053 + 39 H 4.271658 5.306597 6.280855 6.426263 5.567314 + 40 H 5.483820 6.281264 7.361054 7.748938 7.080800 + 41 H 4.817699 5.408140 5.062487 4.031924 3.194532 + 42 H 6.014290 6.487187 6.157229 5.306044 4.708453 + 43 H 6.157640 6.433606 5.759996 4.659882 4.276895 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.413864 0.000000 + 8 H 3.881920 2.476384 0.000000 + 9 C 3.818227 4.681905 2.727150 0.000000 + 10 H 4.064444 5.526262 3.735203 1.107609 0.000000 + 11 H 4.312195 5.086691 3.118728 1.100271 1.787857 + 12 H 4.558622 4.777726 2.504767 1.093988 1.778438 + 13 H 2.146210 4.969793 4.307290 2.744819 2.473673 + 14 H 1.092565 4.322226 4.974188 4.688304 4.753383 + 15 I 3.030232 3.104682 5.177931 6.391476 6.887810 + 16 Br 3.885576 6.673897 7.292379 6.687432 6.339545 + 17 Ni 3.272801 5.155331 5.693592 5.587519 5.429419 + 18 N 3.914413 4.299725 5.338229 6.140026 6.290160 + 19 C 4.686663 4.714308 6.226760 7.306075 7.527030 + 20 C 5.518333 4.624605 6.356707 7.892519 8.265667 + 21 C 5.654119 4.074613 5.592977 7.403594 7.882491 + 22 C 5.009358 3.584691 4.557636 6.216629 6.668167 + 23 C 4.100571 3.735817 4.437764 5.514703 5.785741 + 24 C 3.936207 4.101074 3.938793 4.444621 4.578300 + 25 C 4.771448 4.372573 3.546719 4.142365 4.371906 + 26 C 5.207912 5.309328 3.900225 3.648597 3.646386 + 27 C 4.908331 5.885827 4.543462 3.485445 3.081115 + 28 C 4.093487 5.648866 4.831887 3.854294 3.403570 + 29 N 3.559969 4.813170 4.560961 4.316029 4.157073 + 30 C 5.114436 5.790405 7.379755 8.180734 8.288983 + 31 H 6.318880 5.350461 7.278440 8.898161 9.291184 + 32 H 6.533079 4.472190 6.045377 8.108274 8.673551 + 33 H 5.506118 3.643763 4.206109 6.058928 6.594563 + 34 H 5.403561 4.257373 3.538455 4.726269 5.135299 + 35 H 6.087062 5.867059 4.152325 3.927831 3.990967 + 36 H 5.618508 6.783785 5.198332 3.652994 3.015606 + 37 C 4.419882 6.696271 5.960038 4.489378 3.754562 + 38 H 5.655758 6.621947 7.972616 8.526197 8.505451 + 39 H 4.420261 5.597458 7.171207 7.774479 7.855564 + 40 H 5.937676 6.289279 8.107531 9.109931 9.281815 + 41 H 3.689905 6.401406 5.884409 4.402180 3.718142 + 42 H 5.107159 7.359772 6.842477 5.562482 4.851413 + 43 H 5.127314 7.396475 6.339041 4.472135 3.552656 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.774613 0.000000 + 13 H 3.215461 3.706919 0.000000 + 14 H 5.151169 5.497845 2.465106 0.000000 + 15 I 6.814656 6.883486 5.174808 3.117010 0.000000 + 16 Br 7.413776 7.344182 4.310478 3.110203 5.054978 + 17 Ni 6.500855 5.967923 3.998181 3.141125 4.393499 + 18 N 7.061229 6.277907 5.209286 4.109498 3.880798 + 19 C 8.164423 7.462697 6.267794 4.745993 3.723228 + 20 C 8.712856 7.918844 7.221187 5.740650 4.054253 + 21 C 8.221447 7.260566 7.231725 6.120905 4.495522 + 22 C 7.092146 5.995435 6.300725 5.620895 4.634788 + 23 C 6.465804 5.446555 5.218989 4.612329 4.340392 + 24 C 5.484436 4.309158 4.437881 4.553523 5.133008 + 25 C 5.170062 3.673942 4.959277 5.555985 6.107120 + 26 C 4.689532 3.072269 4.797498 5.973770 7.074428 + 27 C 4.549830 3.245493 4.075415 5.501157 7.174691 + 28 C 4.915709 3.959478 3.448921 4.485010 6.334059 + 29 N 5.367165 4.429028 3.682339 3.952418 5.283086 + 30 C 9.002022 8.484230 6.681852 4.846010 4.005487 + 31 H 9.679862 8.951149 8.128435 6.447880 4.423967 + 32 H 8.873864 7.884255 8.147847 7.051453 5.133938 + 33 H 6.906079 5.661251 6.613504 6.257239 5.351011 + 34 H 5.659544 4.115371 5.810903 6.255901 6.332217 + 35 H 4.849368 3.104395 5.564022 6.915881 7.939497 + 36 H 4.605338 3.409721 4.405792 6.166730 8.096656 + 37 C 5.419773 4.844615 3.362058 4.498757 6.878839 + 38 H 9.409795 8.813325 6.955522 5.323167 4.987385 + 39 H 8.524325 8.209370 6.014046 3.987052 3.430052 + 40 H 9.893593 9.401893 7.639867 5.655801 4.310511 + 41 H 5.226294 4.978319 2.629429 3.599537 6.239715 + 42 H 6.510814 5.866875 4.303674 5.040096 7.275388 + 43 H 5.319093 4.802804 3.667347 5.250578 7.784549 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.288377 0.000000 + 18 N 4.008129 1.975166 0.000000 + 19 C 4.530938 2.962456 1.343473 0.000000 + 20 C 5.905676 4.252678 2.378910 1.397323 0.000000 + 21 C 6.676567 4.725393 2.766410 2.410162 1.390446 + 22 C 6.307868 4.144399 2.392801 2.759759 2.398041 + 23 C 5.031850 2.803420 1.346936 2.335780 2.735257 + 24 C 5.019528 2.806639 2.375946 3.637126 4.207286 + 25 C 6.296233 4.152948 3.686185 4.853944 5.168434 + 26 C 6.647072 4.735763 4.763417 6.026187 6.483968 + 27 C 5.852331 4.261117 4.860817 6.197630 6.923531 + 28 C 4.469020 2.968449 3.934240 5.267430 6.198869 + 29 N 3.972115 1.979053 2.596013 3.934577 4.861461 + 30 C 3.988983 3.186985 2.420249 1.491246 2.531797 + 31 H 6.519197 5.112073 3.358367 2.154236 1.091087 + 32 H 7.746967 5.814973 3.858542 3.405060 2.160385 + 33 H 7.166729 4.951867 3.376793 3.849196 3.392677 + 34 H 7.168446 4.960194 4.103079 5.082389 5.098353 + 35 H 7.720475 5.826864 5.763645 6.984307 7.318519 + 36 H 6.455239 5.121066 5.904720 7.245652 8.007276 + 37 C 3.893231 3.191162 4.727373 5.973231 7.098256 + 38 H 3.800459 3.137407 2.738637 2.138301 3.239017 + 39 H 3.239602 2.902885 2.696223 2.138449 3.273054 + 40 H 4.911633 4.278111 3.345446 2.151071 2.647475 + 41 H 3.131926 2.891472 4.641483 5.802813 6.997712 + 42 H 3.701161 3.150582 4.734137 5.888502 7.076332 + 43 H 4.806148 4.281728 5.777177 7.045489 8.134649 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390193 0.000000 + 23 C 2.393917 1.393948 0.000000 + 24 C 3.779938 2.532739 1.476259 0.000000 + 25 C 4.414543 3.029499 2.533419 1.395257 0.000000 + 26 C 5.795347 4.414225 3.779641 2.394273 1.388748 + 27 C 6.486164 5.169661 4.207684 2.735419 2.397466 + 28 C 6.028136 4.854183 3.637180 2.334788 2.758417 + 29 N 4.763821 3.684919 2.375361 1.345289 2.392210 + 30 C 3.795845 4.249900 3.676765 4.783436 6.104500 + 31 H 2.163935 3.395894 3.825894 5.296478 6.248732 + 32 H 1.092186 2.158514 3.391293 4.683444 5.105391 + 33 H 2.159387 1.089693 2.164625 2.789382 2.746633 + 34 H 4.098506 2.744863 2.789066 2.165283 1.089549 + 35 H 6.491540 5.105147 4.683196 3.391964 2.157568 + 36 H 7.574486 6.250442 5.297010 3.826174 3.395347 + 37 C 7.156449 6.106474 4.784987 3.676672 4.249167 + 38 H 4.416401 4.731177 4.009633 4.938482 6.271424 + 39 H 4.435278 4.728226 3.986631 4.913909 6.275257 + 40 H 4.032225 4.790600 4.482859 5.718278 6.985837 + 41 H 7.184993 6.240748 4.890281 3.974384 4.731897 + 42 H 7.261610 6.314276 4.967964 4.025605 4.731727 + 43 H 8.110019 6.986401 5.718902 4.482476 4.790163 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391440 0.000000 + 28 C 2.409720 1.396296 0.000000 + 29 N 2.766358 2.378905 1.343844 0.000000 + 30 C 7.152118 7.093997 5.971012 4.726397 0.000000 + 31 H 7.571775 8.007152 7.247176 5.905601 2.749897 + 32 H 6.491959 7.321638 6.986808 5.764078 4.688177 + 33 H 4.100541 5.101771 5.083552 4.102144 5.338821 + 34 H 2.157951 3.392209 3.847709 3.375732 6.462575 + 35 H 1.092215 2.161134 3.404543 3.858566 8.171028 + 36 H 2.165000 1.091217 2.153776 3.358664 8.075140 + 37 C 3.795371 2.529975 1.491783 2.421872 6.348970 + 38 H 7.213430 7.036991 5.863927 4.714151 1.100754 + 39 H 7.221255 7.027278 5.824118 4.660406 1.100998 + 40 H 8.106966 8.131352 7.043770 5.776597 1.097426 + 41 H 4.454301 3.293465 2.142140 2.682310 6.028499 + 42 H 4.401902 3.220006 2.139460 2.758204 6.114075 + 43 H 4.033541 2.648172 2.152548 3.346493 7.445942 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505152 0.000000 + 33 H 4.308615 2.496722 0.000000 + 34 H 6.129705 4.586114 2.097918 0.000000 + 35 H 8.393765 7.066119 4.588692 2.495706 0.000000 + 36 H 9.088551 8.397704 6.133907 4.308215 2.506057 + 37 C 8.080154 8.176122 6.465003 5.337956 4.687265 + 38 H 3.493536 5.334827 5.795259 6.719771 8.248186 + 39 H 3.548646 5.361134 5.790004 6.738083 8.270016 + 40 H 2.405116 4.737686 5.867411 7.231057 9.096198 + 41 H 7.928819 8.228683 6.700748 5.794081 5.387956 + 42 H 8.006237 8.303937 6.767997 5.795190 5.311735 + 43 H 9.135204 9.099815 7.231805 5.866848 4.739010 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747488 0.000000 + 38 H 7.964807 6.103904 0.000000 + 39 H 7.959295 6.042606 1.760704 0.000000 + 40 H 9.131099 7.445972 1.790402 1.794357 0.000000 + 41 H 3.580459 1.100987 5.876182 5.546711 7.107664 + 42 H 3.460959 1.101201 5.687232 5.893640 7.200804 + 43 H 2.406440 1.097615 7.191822 7.120837 8.542763 + 41 42 43 + 41 H 0.000000 + 42 H 1.753651 0.000000 + 43 H 1.799261 1.788887 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1706285 0.1392301 0.1200809 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3599.6646557124 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3599.5929937445 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24468 LenP2D= 63662. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.010191 0.007253 -0.005735 + Rot= 0.999999 -0.001120 0.000813 -0.000081 Ang= -0.16 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + SCF Done: E(UPBE1PBE) = -5223.25827784 A.U. after 20 cycles + NFock= 20 Conv=0.69D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7803 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7803, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24468 LenP2D= 63662. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000610931 0.000017485 0.000026782 + 2 6 0.000395270 -0.000201332 0.000250062 + 3 6 -0.000474445 0.000194883 -0.000522345 + 4 6 -0.001530561 0.000887263 -0.000792991 + 5 6 -0.000511280 -0.000234767 -0.000162148 + 6 6 0.000418867 -0.000306189 0.000331896 + 7 1 0.000070129 -0.000423434 0.000629932 + 8 1 -0.000494541 -0.000284892 0.000243176 + 9 6 -0.004272573 -0.002322165 0.007244318 + 10 1 0.000928801 0.000581863 -0.005411232 + 11 1 0.000973434 -0.001289702 -0.000178681 + 12 1 0.002876788 0.002385927 -0.000649093 + 13 1 0.000014306 0.000611051 -0.000666213 + 14 1 0.000679203 0.000357747 -0.000185656 + 15 53 0.000331435 -0.000070185 -0.000018992 + 16 35 -0.000001045 -0.000024431 0.000001872 + 17 28 0.000027380 -0.000004547 -0.000024815 + 18 7 -0.000008857 0.000039958 -0.000048685 + 19 6 0.000098326 0.000088508 -0.000094535 + 20 6 -0.000034374 -0.000020928 0.000027217 + 21 6 0.000022716 0.000013934 0.000007812 + 22 6 -0.000049683 0.000031713 -0.000012449 + 23 6 -0.000027661 0.000022003 -0.000025331 + 24 6 0.000016851 -0.000005628 -0.000007213 + 25 6 -0.000005294 0.000005898 0.000004421 + 26 6 -0.000018437 0.000023171 -0.000025117 + 27 6 0.000026396 0.000008053 -0.000038432 + 28 6 -0.000007266 -0.000000776 -0.000050460 + 29 7 0.000019446 0.000000019 -0.000013445 + 30 6 -0.000059988 0.000171051 -0.000071664 + 31 1 0.000024446 -0.000042153 0.000048678 + 32 1 -0.000023180 -0.000056490 0.000072868 + 33 1 -0.000020615 0.000012410 0.000014062 + 34 1 -0.000011007 -0.000006402 -0.000005114 + 35 1 -0.000013630 0.000019528 -0.000011824 + 36 1 0.000012635 0.000029082 -0.000008590 + 37 6 -0.000002864 0.000017046 0.000001927 + 38 1 -0.000051161 0.000004316 0.000187586 + 39 1 0.000020073 -0.000221602 -0.000044863 + 40 1 -0.000002494 0.000000133 0.000028926 + 41 1 -0.000000654 -0.000006216 -0.000027715 + 42 1 0.000030044 -0.000009847 -0.000009486 + 43 1 0.000024136 0.000008642 -0.000014445 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007244318 RMS 0.001011606 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 68 Step number 1 out of a maximum of 40 + Point Number: 68 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26639 + NET REACTION COORDINATE UP TO THIS POINT = 18.74217 + # OF POINTS ALONG THE PATH = 68 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.873540 -1.248803 -2.014337 + 2 6 0 0.281310 -0.673707 -2.544768 + 3 6 0 1.524559 -1.057719 -2.051324 + 4 6 0 1.640616 -2.019893 -1.039950 + 5 6 0 0.465045 -2.564575 -0.514879 + 6 6 0 -0.791228 -2.185176 -0.983723 + 7 1 0 0.210835 0.066965 -3.342696 + 8 1 0 2.427843 -0.605359 -2.471079 + 9 6 0 2.988234 -2.478823 -0.568295 + 10 1 0 2.959741 -2.863878 0.449510 + 11 1 0 3.362127 -3.305086 -1.204603 + 12 1 0 3.729826 -1.665598 -0.608636 + 13 1 0 0.523497 -3.302774 0.288284 + 14 1 0 -1.690960 -2.612400 -0.538746 + 15 53 0 -2.734976 -0.721117 -2.793323 + 16 35 0 -3.050234 -1.858819 2.150876 + 17 28 0 -1.662319 -0.180844 1.446606 + 18 7 0 -1.684878 1.412452 0.279135 + 19 6 0 -2.787273 1.989506 -0.227529 + 20 6 0 -2.680137 3.002891 -1.183501 + 21 6 0 -1.423275 3.407899 -1.619044 + 22 6 0 -0.292357 2.809310 -1.075732 + 23 6 0 -0.460860 1.815361 -0.112878 + 24 6 0 0.656803 1.136254 0.572087 + 25 6 0 2.000087 1.453334 0.367788 + 26 6 0 2.963268 0.775353 1.103432 + 27 6 0 2.561256 -0.198778 2.011992 + 28 6 0 1.202444 -0.481933 2.164224 + 29 7 0 0.282392 0.186882 1.448622 + 30 6 0 -4.103712 1.497625 0.272144 + 31 1 0 -3.586549 3.456225 -1.587527 + 32 1 0 -1.324121 4.187509 -2.377368 + 33 1 0 0.704125 3.111727 -1.396866 + 34 1 0 2.288406 2.221960 -0.348581 + 35 1 0 4.022691 1.005339 0.970514 + 36 1 0 3.293650 -0.747519 2.606347 + 37 6 0 0.705473 -1.513801 3.120158 + 38 1 0 -4.188849 1.667510 1.357092 + 39 1 0 -4.183647 0.408646 0.124350 + 40 1 0 -4.938502 1.997255 -0.235909 + 41 1 0 0.026451 -2.215616 2.611651 + 42 1 0 0.103573 -1.041982 3.912533 + 43 1 0 1.533164 -2.065802 3.583949 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394909 0.000000 + 3 C 2.405985 1.391626 0.000000 + 4 C 2.804459 2.434011 1.400759 0.000000 + 5 C 2.402382 2.780215 2.398718 1.397980 0.000000 + 6 C 1.394896 2.423167 2.788153 2.438103 1.393549 + 7 H 2.161401 1.090985 2.158339 3.420802 3.871198 + 8 H 3.394373 2.148885 1.093959 2.160732 3.393792 + 9 C 4.303172 3.806880 2.522153 1.499716 2.525211 + 10 H 4.834568 4.575647 3.402371 2.161224 2.691308 + 11 H 4.777536 4.267510 3.023946 2.154630 3.068740 + 12 H 4.831220 4.077342 2.704453 2.162487 3.387587 + 13 H 3.387119 3.872575 3.393547 2.158227 1.092440 + 14 H 2.169087 3.416505 3.878722 3.420770 2.156667 + 15 I 2.085718 3.026881 4.336762 4.889473 4.339330 + 16 Br 4.739104 5.878159 6.263304 5.675508 4.467832 + 17 Ni 3.706863 4.466729 4.812548 4.524869 3.749036 + 18 N 3.605629 4.023975 4.672608 4.957810 4.590138 + 19 C 4.164337 4.677445 5.586028 6.028392 5.603552 + 20 C 4.693718 4.913307 5.909411 6.627056 6.429300 + 21 C 4.705671 4.519079 5.368271 6.259688 6.360454 + 22 C 4.205596 3.823423 4.382565 5.201813 5.455901 + 23 C 3.629731 3.558140 3.994252 4.470440 4.494746 + 24 C 3.836670 3.623774 3.528286 3.678018 3.861917 + 25 C 4.608014 3.995182 3.519037 3.764870 4.390791 + 26 C 5.342170 4.754160 3.922056 3.762564 4.473831 + 27 C 5.395526 5.117399 4.280544 3.671292 4.046748 + 28 C 4.728442 4.802069 4.266864 3.581067 3.472570 + 29 N 3.922939 4.085067 3.916839 3.592717 3.385146 + 30 C 4.817143 5.646068 6.603463 6.862348 6.163960 + 31 H 5.447924 5.738726 6.834781 7.590189 7.335941 + 32 H 5.467020 5.122192 5.977768 7.007867 7.229151 + 33 H 4.678090 3.978185 4.299501 5.228568 5.749388 + 34 H 4.981852 4.151694 3.773473 4.346371 5.124766 + 35 H 6.161458 5.401327 4.430392 4.343762 5.254286 + 36 H 6.242394 5.967716 4.991974 4.200826 4.587456 + 37 C 5.378340 5.742566 5.255772 4.293847 3.791494 + 38 H 5.555420 6.378724 7.189382 7.302425 6.563044 + 39 H 4.275269 5.313334 6.282308 6.416809 5.555087 + 40 H 5.497601 6.301690 7.375619 7.750403 7.077177 + 41 H 4.810870 5.388051 5.032732 3.997252 3.176370 + 42 H 6.010433 6.470236 6.130827 5.276921 4.695841 + 43 H 6.148212 6.408295 5.724737 4.625375 4.264979 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411894 0.000000 + 8 H 3.882070 2.475250 0.000000 + 9 C 3.813547 4.678919 2.728460 0.000000 + 10 H 4.072414 5.525138 3.730102 1.088579 0.000000 + 11 H 4.307359 5.086532 3.124960 1.107878 1.758598 + 12 H 4.566243 4.781229 2.507580 1.101326 1.774423 + 13 H 2.143719 4.963559 4.303100 2.736339 2.480706 + 14 H 1.090891 4.319485 4.972591 4.681193 4.761187 + 15 I 3.032537 3.098498 5.174162 6.387129 6.894722 + 16 Br 3.877542 6.672522 7.276191 6.651420 6.326498 + 17 Ni 3.268431 5.148546 5.679603 5.564906 5.436572 + 18 N 3.916164 4.303687 5.343193 6.139880 6.315735 + 19 C 4.688709 4.731710 6.242137 7.310169 7.552608 + 20 C 5.524847 4.651828 6.385044 7.909368 8.300237 + 21 C 5.664415 4.099162 5.627017 7.430948 7.926218 + 22 C 5.020182 3.593436 4.583279 6.243727 6.714728 + 23 C 4.107530 3.733602 4.445852 5.526633 5.823407 + 24 C 3.943252 4.082621 3.928188 4.450261 4.617316 + 25 C 4.780876 4.346393 3.532755 4.161075 4.423340 + 26 C 5.217009 5.276907 3.869131 3.658545 3.697517 + 27 C 4.915204 5.853868 4.503447 3.469696 3.114948 + 28 C 4.096990 5.622343 4.796131 3.826653 3.420818 + 29 N 3.563091 4.793352 4.538134 4.300641 4.180139 + 30 C 5.110066 5.807682 7.389792 8.173994 8.303405 + 31 H 6.324857 5.384035 7.310954 8.915796 9.324545 + 32 H 6.545024 4.501870 6.087496 8.143043 8.721512 + 33 H 5.519416 3.646939 4.235784 6.095731 6.648666 + 34 H 5.413908 4.233796 3.538104 4.757667 5.191666 + 35 H 6.096904 5.832201 4.120976 3.946824 4.046252 + 36 H 5.625094 6.749685 5.152678 3.628918 3.040135 + 37 C 4.419581 6.671729 5.920621 4.443754 3.746571 + 38 H 5.645036 6.633775 7.975051 8.509390 8.512316 + 39 H 4.411830 5.607907 7.174696 7.762287 7.864040 + 40 H 5.937326 6.316155 8.126046 9.109275 9.299605 + 41 H 3.687308 6.379531 5.847543 4.353561 3.701255 + 42 H 5.106944 7.340273 6.807596 5.519383 4.844536 + 43 H 5.126468 7.367202 6.292592 4.419156 3.535075 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.782778 0.000000 + 13 H 3.207263 3.710169 0.000000 + 14 H 5.143624 5.503293 2.462603 0.000000 + 15 I 6.809964 6.889018 5.174834 3.122506 0.000000 + 16 Br 7.380332 7.322667 4.280865 3.106377 5.083194 + 17 Ni 6.483429 5.958501 3.983209 3.139252 4.406755 + 18 N 7.066038 6.291386 5.206761 4.107115 3.885206 + 19 C 8.173280 7.481818 6.263824 4.740917 3.732762 + 20 C 8.734986 7.950653 7.224323 5.738090 4.057434 + 21 C 8.254453 7.301763 7.242993 6.122311 4.488682 + 22 C 7.124444 6.034976 6.315357 5.624889 4.623897 + 23 C 6.482752 5.470347 5.227350 4.615146 4.334756 + 24 C 5.495535 4.322957 4.450088 4.560520 5.126400 + 25 C 5.193277 3.697721 4.980683 5.565592 6.094398 + 26 C 4.704901 3.078479 4.821625 5.986272 7.063577 + 27 C 4.542799 3.222547 4.093705 5.514814 7.170354 + 28 C 4.897287 3.934142 3.455034 4.496300 6.335437 + 29 N 5.358937 4.421402 3.685405 3.959763 5.284228 + 30 C 8.999198 8.493884 6.667470 4.834379 4.024095 + 31 H 9.702890 8.984467 8.129897 6.443711 4.430498 + 32 H 8.914891 7.932822 8.162337 7.053642 5.124270 + 33 H 6.948196 5.709554 6.634620 6.264059 5.335561 + 34 H 5.695076 4.154327 5.834654 6.264388 6.314495 + 35 H 4.873114 3.116632 5.591926 6.929048 7.925477 + 36 H 4.590117 3.371830 4.424533 6.181887 8.093298 + 37 C 5.382385 4.803504 3.354556 4.509699 6.887256 + 38 H 9.397140 8.813575 6.931976 5.305778 5.004521 + 39 H 8.514495 8.213574 5.996559 3.972393 3.447873 + 40 H 9.897153 9.417819 7.628796 5.646872 4.334218 + 41 H 5.184349 4.938396 2.612853 3.609977 6.250821 + 42 H 6.474943 5.829200 4.292166 5.049796 7.288952 + 43 H 5.273629 4.750080 3.662094 5.262163 7.790687 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.288647 0.000000 + 18 N 4.008594 1.975370 0.000000 + 19 C 4.531619 2.962882 1.343494 0.000000 + 20 C 5.906884 4.253185 2.378937 1.397251 0.000000 + 21 C 6.678144 4.725930 2.766464 2.410111 1.390478 + 22 C 6.309383 4.144877 2.392904 2.759734 2.398036 + 23 C 5.032796 2.803627 1.346933 2.335737 2.735261 + 24 C 5.020474 2.806752 2.376042 3.637181 4.207326 + 25 C 6.297261 4.153023 3.686257 4.853936 5.168376 + 26 C 6.648173 4.735835 4.763467 6.026139 6.483826 + 27 C 5.853532 4.261287 4.860916 6.197645 6.923443 + 28 C 4.470040 2.968585 3.934321 5.267479 6.198846 + 29 N 3.972964 1.979173 2.596126 3.934689 4.861538 + 30 C 3.988129 3.187007 2.420343 1.491520 2.532054 + 31 H 6.520199 5.112426 3.358243 2.153997 1.091024 + 32 H 7.748713 5.815468 3.858510 3.404973 2.160421 + 33 H 7.168544 4.952415 3.376959 3.849232 3.392727 + 34 H 7.169457 4.960281 4.103208 5.082441 5.098368 + 35 H 7.721588 5.826923 5.763687 6.984232 7.318325 + 36 H 6.456570 5.121304 5.904840 7.245674 8.007163 + 37 C 3.894082 3.191237 4.727382 5.973227 7.098193 + 38 H 3.789663 3.131737 2.738050 2.139888 3.242540 + 39 H 3.245433 2.907396 2.697300 2.138410 3.271258 + 40 H 4.912393 4.278825 3.345644 2.151259 2.647537 + 41 H 3.131390 2.889563 4.640275 5.801814 6.997258 + 42 H 3.703667 3.152893 4.735439 5.889569 7.076694 + 43 H 4.806670 4.281637 5.777183 7.045500 8.134626 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390134 0.000000 + 23 C 2.393942 1.394065 0.000000 + 24 C 3.779967 2.532850 1.476324 0.000000 + 25 C 4.414434 3.029475 2.533449 1.395238 0.000000 + 26 C 5.795165 4.414162 3.779640 2.394234 1.388722 + 27 C 6.486064 5.169694 4.207732 2.735430 2.397456 + 28 C 6.028126 4.854279 3.637215 2.334771 2.758383 + 29 N 4.763908 3.685081 2.375426 1.345290 2.392191 + 30 C 3.796113 4.250142 3.676896 4.783624 6.104708 + 31 H 2.164043 3.395900 3.825828 5.296436 6.248626 + 32 H 1.092099 2.158293 3.391198 4.683322 5.105091 + 33 H 2.159378 1.089753 2.164805 2.789536 2.746595 + 34 H 4.098427 2.744825 2.789147 2.165298 1.089540 + 35 H 6.491275 5.105004 4.683172 3.391914 2.157523 + 36 H 7.574352 6.250455 5.297064 3.826197 3.395322 + 37 C 7.156446 6.106590 4.784994 3.676659 4.249171 + 38 H 4.419811 4.733390 4.010059 4.937490 6.271165 + 39 H 4.433349 4.727105 3.986761 4.915265 6.276081 + 40 H 4.032343 4.790762 4.483023 5.718532 6.986008 + 41 H 7.185012 6.240858 4.889714 3.973940 4.731950 + 42 H 7.261614 6.314428 4.968594 4.026084 4.731657 + 43 H 8.110060 6.986550 5.718924 4.482464 4.790202 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391412 0.000000 + 28 C 2.409679 1.396324 0.000000 + 29 N 2.766325 2.378937 1.343836 0.000000 + 30 C 7.152267 7.094128 5.971089 4.726526 0.000000 + 31 H 7.571555 8.006941 7.247012 5.905549 2.749900 + 32 H 6.491570 7.321349 6.986651 5.764035 4.688445 + 33 H 4.100470 5.101832 5.083707 4.102362 5.339121 + 34 H 2.157881 3.392156 3.847667 3.375733 6.462904 + 35 H 1.092217 2.161103 3.404514 3.858536 8.171198 + 36 H 2.164959 1.091227 2.153869 3.358737 8.075280 + 37 C 3.795398 2.530068 1.491824 2.421849 6.348868 + 38 H 7.212008 7.033907 5.859830 4.710906 1.101463 + 39 H 7.222982 7.030353 5.827880 4.663515 1.101865 + 40 H 8.107086 8.131542 7.044020 5.776921 1.097553 + 41 H 4.454831 3.294307 2.142150 2.681444 6.026583 + 42 H 4.401319 3.219201 2.139569 2.759156 6.115822 + 43 H 4.033649 2.648358 2.152588 3.346437 7.445834 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505436 0.000000 + 33 H 4.308703 2.496493 0.000000 + 34 H 6.129723 4.585816 2.097744 0.000000 + 35 H 8.393506 7.065615 4.588489 2.495580 0.000000 + 36 H 9.088300 8.397365 6.133933 4.308123 2.505986 + 37 C 8.079908 8.176000 6.465215 5.337952 4.687320 + 38 H 3.497577 5.338844 5.797520 6.720979 8.247260 + 39 H 3.546095 5.358665 5.788874 6.737895 8.271397 + 40 H 2.404837 4.737807 5.867633 7.231278 9.096281 + 41 H 7.928219 8.228875 6.701346 5.794091 5.388675 + 42 H 8.006343 8.303538 6.767841 5.795162 5.310978 + 43 H 9.135011 9.099741 7.232056 5.866864 4.739166 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747699 0.000000 + 38 H 7.961206 6.097830 0.000000 + 39 H 7.962851 6.047657 1.761936 0.000000 + 40 H 9.131294 7.446150 1.791190 1.795347 0.000000 + 41 H 3.581889 1.100997 5.866971 5.549625 7.106872 + 42 H 3.459685 1.101251 5.683003 5.902110 7.202017 + 43 H 2.406842 1.097671 7.185955 7.125563 8.542962 + 41 42 43 + 41 H 0.000000 + 42 H 1.753755 0.000000 + 43 H 1.799442 1.788828 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1705129 0.1389843 0.1201148 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3599.7140825262 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3599.6424194123 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24462 LenP2D= 63660. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.22D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.009890 0.007052 -0.007071 + Rot= 0.999999 -0.001069 0.001173 -0.000305 Ang= -0.19 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7803 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + SCF Done: E(UPBE1PBE) = -5223.25830570 A.U. after 20 cycles + NFock= 20 Conv=0.62D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7802, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24462 LenP2D= 63660. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000522852 -0.000039389 0.000021289 + 2 6 -0.000399970 0.000097346 -0.000153460 + 3 6 0.000467336 -0.000432598 0.000581707 + 4 6 0.000577831 0.000195680 0.000395376 + 5 6 0.000246135 0.000300323 -0.000091711 + 6 6 -0.000233090 0.000602287 -0.000662766 + 7 1 -0.000006386 0.000241548 -0.000228214 + 8 1 -0.000128388 -0.000091892 0.000064224 + 9 6 0.002689952 -0.000590297 -0.008384191 + 10 1 -0.001354355 -0.001413351 0.007265765 + 11 1 -0.000528294 0.002938794 0.000765576 + 12 1 -0.000675669 -0.001114051 -0.000152854 + 13 1 -0.000123038 -0.000530201 0.000423926 + 14 1 -0.000374003 -0.000091591 0.000049124 + 15 53 0.000384346 -0.000136792 0.000285934 + 16 35 0.000015248 -0.000012756 0.000000150 + 17 28 0.000010574 0.000026372 -0.000011266 + 18 7 0.000025036 0.000055291 -0.000055554 + 19 6 -0.000024534 -0.000049836 0.000026628 + 20 6 -0.000006322 -0.000027599 0.000022013 + 21 6 -0.000018066 -0.000011593 0.000018941 + 22 6 -0.000011694 -0.000031806 0.000057490 + 23 6 -0.000005176 0.000055240 -0.000047783 + 24 6 -0.000013765 0.000010928 -0.000009719 + 25 6 -0.000015031 0.000008914 -0.000004615 + 26 6 -0.000004195 0.000003727 0.000002224 + 27 6 -0.000002927 0.000013334 -0.000039876 + 28 6 0.000003042 0.000013253 -0.000022728 + 29 7 0.000023900 0.000007251 -0.000021491 + 30 6 -0.000022153 -0.000213761 0.000125718 + 31 1 0.000001439 -0.000005795 0.000019097 + 32 1 -0.000034884 -0.000011932 0.000032540 + 33 1 -0.000057870 -0.000005264 0.000022382 + 34 1 -0.000014919 0.000007630 -0.000003948 + 35 1 -0.000014033 0.000027942 -0.000004699 + 36 1 -0.000007586 0.000014114 -0.000031224 + 37 6 0.000026735 0.000012379 0.000010264 + 38 1 0.000047363 -0.000075105 -0.000299860 + 39 1 -0.000018396 0.000322156 0.000047088 + 40 1 0.000043843 -0.000077430 0.000065854 + 41 1 0.000016112 0.000004809 -0.000000209 + 42 1 0.000040781 -0.000011453 -0.000039712 + 43 1 -0.000002078 0.000015175 -0.000037434 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008384191 RMS 0.001077672 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 69 Step number 1 out of a maximum of 40 + Point Number: 69 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27375 + NET REACTION COORDINATE UP TO THIS POINT = 19.01592 + # OF POINTS ALONG THE PATH = 69 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.865130 -1.240146 -2.018893 + 2 6 0 0.296711 -0.671188 -2.539900 + 3 6 0 1.535270 -1.066486 -2.040086 + 4 6 0 1.641613 -2.032774 -1.033152 + 5 6 0 0.457384 -2.568986 -0.516343 + 6 6 0 -0.793478 -2.178640 -0.991207 + 7 1 0 0.236168 0.073285 -3.335580 + 8 1 0 2.440675 -0.617859 -2.455084 + 9 6 0 2.982626 -2.513561 -0.551201 + 10 1 0 2.913181 -2.889421 0.494273 + 11 1 0 3.366555 -3.318355 -1.185513 + 12 1 0 3.732546 -1.708160 -0.574427 + 13 1 0 0.502596 -3.313738 0.283953 + 14 1 0 -1.698629 -2.602023 -0.552751 + 15 53 0 -2.717447 -0.706791 -2.803204 + 16 35 0 -3.040219 -1.864834 2.146650 + 17 28 0 -1.658062 -0.182308 1.440756 + 18 7 0 -1.687139 1.413691 0.277312 + 19 6 0 -2.792257 1.989383 -0.224816 + 20 6 0 -2.689904 3.007886 -1.175867 + 21 6 0 -1.435037 3.418624 -1.611903 + 22 6 0 -0.301328 2.820611 -1.073857 + 23 6 0 -0.465082 1.821880 -0.115257 + 24 6 0 0.655820 1.143325 0.564916 + 25 6 0 1.997793 1.464355 0.358484 + 26 6 0 2.964331 0.787212 1.090510 + 27 6 0 2.566755 -0.190082 1.997563 + 28 6 0 1.209041 -0.477444 2.151735 + 29 7 0 0.285763 0.190516 1.439598 + 30 6 0 -4.106145 1.490502 0.274432 + 31 1 0 -3.598314 3.460911 -1.575656 + 32 1 0 -1.339645 4.202197 -2.366602 + 33 1 0 0.693637 3.127371 -1.395417 + 34 1 0 2.282583 2.235365 -0.356726 + 35 1 0 4.022786 1.020800 0.956338 + 36 1 0 3.301693 -0.737960 2.589529 + 37 6 0 0.717015 -1.512370 3.106927 + 38 1 0 -4.187918 1.649786 1.360882 + 39 1 0 -4.184996 0.403314 0.116981 + 40 1 0 -4.943602 1.993310 -0.225973 + 41 1 0 0.036534 -2.213567 2.599509 + 42 1 0 0.118032 -1.043056 3.903048 + 43 1 0 1.547225 -2.064576 3.566015 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394646 0.000000 + 3 C 2.406767 1.392876 0.000000 + 4 C 2.807794 2.435769 1.399621 0.000000 + 5 C 2.402606 2.778891 2.396067 1.398933 0.000000 + 6 C 1.393572 2.420614 2.785696 2.439817 1.393744 + 7 H 2.161395 1.091335 2.159872 3.422271 3.870224 + 8 H 3.392027 2.146303 1.092358 2.159253 3.391025 + 9 C 4.310561 3.816203 2.530938 1.503911 2.526090 + 10 H 4.828224 4.579594 3.412435 2.164199 2.674876 + 11 H 4.787550 4.273851 3.025692 2.156700 3.077762 + 12 H 4.841915 4.091864 2.718073 2.165133 3.386898 + 13 H 3.387264 3.872932 3.393776 2.161711 1.094154 + 14 H 2.167718 3.414421 3.876615 3.422287 2.156573 + 15 I 2.081030 3.025846 4.335588 4.888018 4.333250 + 16 Br 4.740569 5.875683 6.253097 5.662058 4.452032 + 17 Ni 3.703638 4.461588 4.805768 4.520210 3.741868 + 18 N 3.604317 4.027290 4.680335 4.967497 4.592448 + 19 C 4.166819 4.688280 5.600091 6.040724 5.605700 + 20 C 4.699602 4.931129 5.932915 6.647606 6.437538 + 21 C 4.711111 4.537256 5.396506 6.286372 6.374400 + 22 C 4.207221 3.834005 4.406383 5.228004 5.471217 + 23 C 3.627654 3.560142 4.006125 4.487656 4.504611 + 24 C 3.830181 3.614042 3.527426 3.689609 3.871659 + 25 C 4.600280 3.981816 3.517417 3.780665 4.405226 + 26 C 5.333230 4.735294 3.908842 3.769860 4.486738 + 27 C 5.386314 5.096384 4.258480 3.665601 4.053190 + 28 C 4.719961 4.783442 4.245557 3.570668 3.472488 + 29 N 3.915674 4.071739 3.905064 3.591077 3.386740 + 30 C 4.818708 5.654954 6.612166 6.867312 6.158779 + 31 H 5.455885 5.759794 6.860517 7.611289 7.343738 + 32 H 5.474045 5.143693 6.010888 7.038527 7.245805 + 33 H 4.679068 3.987034 4.325781 5.258991 5.768627 + 34 H 4.974944 4.142220 3.780793 4.368684 5.141849 + 35 H 6.152690 5.382391 4.418490 4.353432 5.269482 + 36 H 6.233150 5.945202 4.966037 4.190015 4.592297 + 37 C 5.371342 5.724587 5.230688 4.273869 3.783111 + 38 H 5.551171 6.380824 7.190243 7.299046 6.549873 + 39 H 4.276029 5.319705 6.287662 6.419245 5.548636 + 40 H 5.504883 6.317807 7.391153 7.760538 7.075981 + 41 H 4.805225 5.372165 5.008777 3.975574 3.164170 + 42 H 6.006233 6.456144 6.109825 5.259934 4.687711 + 43 H 6.139246 6.386510 5.694269 4.600245 4.255329 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.409901 0.000000 + 8 H 3.877978 2.472408 0.000000 + 9 C 3.816378 4.689091 2.740834 0.000000 + 10 H 4.056006 5.532794 3.752594 1.113153 0.000000 + 11 H 4.317706 5.091693 3.124379 1.094279 1.791986 + 12 H 4.569458 4.798142 2.528746 1.100723 1.791328 + 13 H 2.143429 4.964265 4.304211 2.736478 2.456665 + 14 H 1.091236 4.317969 4.968864 4.682091 4.737895 + 15 I 3.025116 3.100933 5.170620 6.389582 6.880494 + 16 Br 3.872011 6.674270 7.264372 6.631283 6.262835 + 17 Ni 3.263019 5.144592 5.671588 5.562249 5.396346 + 18 N 3.913133 4.306831 5.350890 6.157633 6.302919 + 19 C 4.685604 4.745486 6.257425 7.330232 7.541342 + 20 C 5.525448 4.673130 6.411338 7.940666 8.304346 + 21 C 5.668000 4.117679 5.659089 7.472058 7.945717 + 22 C 5.024097 3.598902 4.609712 6.285771 6.737697 + 23 C 4.108442 3.730928 4.457639 5.556329 5.829284 + 24 C 3.944291 4.066321 3.925286 4.475775 4.622089 + 25 C 4.783751 4.322559 3.528162 4.197766 4.451038 + 26 C 5.220245 5.248128 3.849633 3.686550 3.725016 + 27 C 4.917141 5.826097 4.474925 3.473859 3.109071 + 28 C 4.096613 5.600037 4.770683 3.820633 3.386577 + 29 N 3.561808 4.776875 4.523898 4.306783 4.157280 + 30 C 5.102764 5.822059 7.399749 8.183206 8.276654 + 31 H 6.325600 5.410785 7.340241 8.947212 9.327963 + 32 H 6.550198 4.524381 6.126303 8.190185 8.749982 + 33 H 5.525273 3.647047 4.266354 6.145916 6.685738 + 34 H 5.417394 4.211410 3.545276 4.804183 5.233095 + 35 H 6.101291 5.801450 4.101960 3.980743 4.090790 + 36 H 5.627403 6.720304 5.118974 3.621981 3.028172 + 37 C 4.418168 6.652174 5.891274 4.417836 3.680404 + 38 H 5.631287 6.641886 7.977596 8.509184 8.472368 + 39 H 4.404198 5.619234 7.180377 7.767202 7.833810 + 40 H 5.934162 6.339257 8.143383 9.123747 9.278409 + 41 H 3.685564 6.363555 5.820231 4.323936 3.628208 + 42 H 5.106284 7.325156 6.782426 5.496236 4.779296 + 43 H 5.124468 7.343115 6.256586 4.383313 3.461474 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.760711 0.000000 + 13 H 3.218946 3.707732 0.000000 + 14 H 5.154571 5.504282 2.460081 0.000000 + 15 I 6.815590 6.897288 5.166757 3.113589 0.000000 + 16 Br 7.366328 7.300627 4.256818 3.103237 5.093751 + 17 Ni 6.479109 5.953809 3.976492 3.135401 4.405516 + 18 N 7.076153 6.312241 5.209949 4.100622 3.879118 + 19 C 8.186939 7.507802 6.264023 4.731234 3.731358 + 20 C 8.757974 7.990662 7.230909 5.730792 4.055589 + 21 C 8.283959 7.352835 7.257643 6.118781 4.481386 + 22 C 7.152114 6.085337 6.334049 5.623963 4.612031 + 23 C 6.499916 5.503826 5.241216 4.613455 4.323469 + 24 C 5.506240 4.346873 4.468537 4.562920 5.113324 + 25 C 5.208815 3.734239 5.007129 5.570397 6.078127 + 26 C 4.711448 3.096619 4.850614 5.994199 7.048095 + 27 C 4.534065 3.206051 4.117576 5.524043 7.158011 + 28 C 4.884963 3.913399 3.468751 4.503623 6.326240 + 29 N 5.356739 4.420585 3.696258 3.963022 5.275016 + 30 C 9.005431 8.508646 6.657424 4.819661 4.028451 + 31 H 9.727284 9.025699 8.134585 6.435395 4.433118 + 32 H 8.949972 7.991954 8.179766 7.050982 5.117335 + 33 H 6.981112 5.769865 6.659178 6.265698 5.321480 + 34 H 5.718888 4.207276 5.862709 6.268077 6.296176 + 35 H 4.883281 3.142404 5.624239 6.938068 7.908822 + 36 H 4.573138 3.337296 4.448062 6.192889 8.081620 + 37 C 5.357862 4.762786 3.355604 4.518398 6.882887 + 38 H 9.393435 8.817877 6.913556 5.285493 5.005532 + 39 H 8.518992 8.223371 5.984803 3.957602 3.451596 + 40 H 9.909249 9.439165 7.621408 5.635045 4.346082 + 41 H 5.161006 4.897939 2.605645 3.619176 6.248527 + 42 H 6.451615 5.792655 4.289724 5.058140 7.288815 + 43 H 5.240128 4.695309 3.663821 5.271494 7.784468 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.289004 0.000000 + 18 N 4.009237 1.975262 0.000000 + 19 C 4.532144 2.962562 1.343443 0.000000 + 20 C 5.908065 4.253087 2.378807 1.397255 0.000000 + 21 C 6.679690 4.726011 2.766305 2.410142 1.390513 + 22 C 6.310831 4.145061 2.392812 2.759807 2.398077 + 23 C 5.033827 2.803774 1.346904 2.335765 2.735203 + 24 C 5.021116 2.806857 2.375978 3.637131 4.207230 + 25 C 6.297825 4.153082 3.686174 4.853913 5.168290 + 26 C 6.648564 4.735943 4.763396 6.026077 6.483690 + 27 C 5.853646 4.261358 4.860757 6.197422 6.923158 + 28 C 4.470021 2.968649 3.934172 5.267220 6.198566 + 29 N 3.973228 1.979257 2.596038 3.934515 4.861361 + 30 C 3.987440 3.186176 2.420227 1.491453 2.532105 + 31 H 6.521549 5.112374 3.358153 2.154041 1.090996 + 32 H 7.750501 5.815604 3.858341 3.404977 2.160423 + 33 H 7.170079 4.952609 3.376805 3.849256 3.392761 + 34 H 7.170128 4.960319 4.103150 5.082509 5.098373 + 35 H 7.722032 5.827021 5.763565 6.984131 7.318129 + 36 H 6.456457 5.121289 5.904608 7.245355 8.006798 + 37 C 3.893992 3.191580 4.727421 5.973087 7.098037 + 38 H 3.779841 3.124599 2.735646 2.139541 3.244006 + 39 H 3.251856 2.912169 2.699232 2.138261 3.269640 + 40 H 4.912992 4.278560 3.345715 2.151350 2.647795 + 41 H 3.129394 2.887971 4.639036 5.800315 6.996463 + 42 H 3.706050 3.155674 4.737110 5.891072 7.077430 + 43 H 4.806156 4.281766 5.777112 7.045288 8.134407 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390111 0.000000 + 23 C 2.393815 1.393984 0.000000 + 24 C 3.779843 2.532784 1.476311 0.000000 + 25 C 4.414285 3.029355 2.533379 1.395194 0.000000 + 26 C 5.794981 4.414038 3.779589 2.394220 1.388734 + 27 C 6.485780 5.169506 4.207616 2.735347 2.397386 + 28 C 6.027890 4.854155 3.637146 2.334724 2.758343 + 29 N 4.763769 3.685042 2.375435 1.345309 2.392179 + 30 C 3.796147 4.250141 3.676820 4.783432 6.104573 + 31 H 2.163994 3.395865 3.825745 5.296311 6.248484 + 32 H 1.092088 2.158257 3.391065 4.683202 5.104936 + 33 H 2.159386 1.089705 2.164658 2.789404 2.746382 + 34 H 4.098325 2.744702 2.789075 2.165256 1.089535 + 35 H 6.491013 5.104799 4.683055 3.391856 2.157491 + 36 H 7.574024 6.250247 5.296909 3.826086 3.395277 + 37 C 7.156353 6.106611 4.785086 3.676721 4.249143 + 38 H 4.420926 4.733325 4.008504 4.934760 6.269147 + 39 H 4.432088 4.726975 3.987984 4.917495 6.277819 + 40 H 4.032660 4.791038 4.483167 5.718523 6.986011 + 41 H 7.184921 6.241051 4.889418 3.973890 4.732424 + 42 H 7.261769 6.314536 4.969372 4.026487 4.731230 + 43 H 8.109883 6.986459 5.718888 4.482391 4.790054 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391371 0.000000 + 28 C 2.409688 1.396328 0.000000 + 29 N 2.766339 2.378886 1.343782 0.000000 + 30 C 7.152079 7.093739 5.970618 4.726144 0.000000 + 31 H 7.571355 8.006604 7.246706 5.905362 2.750133 + 32 H 6.491376 7.321066 6.986430 5.763914 4.688483 + 33 H 4.100272 5.101605 5.083563 4.102291 5.339067 + 34 H 2.157874 3.392082 3.847622 3.375718 6.462896 + 35 H 1.092196 2.161114 3.404537 3.858530 8.170993 + 36 H 2.164953 1.091206 2.153770 3.358607 8.074762 + 37 C 3.795318 2.529955 1.491829 2.421938 6.348475 + 38 H 7.209147 7.029657 5.854718 4.706325 1.101105 + 39 H 7.225511 7.033835 5.831946 4.667150 1.101356 + 40 H 8.106985 8.131222 7.043659 5.776717 1.097523 + 41 H 4.455754 3.295276 2.142288 2.680881 6.023944 + 42 H 4.400189 3.217869 2.139466 2.760148 6.117961 + 43 H 4.033486 2.648247 2.152567 3.346397 7.445380 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505331 0.000000 + 33 H 4.308663 2.496535 0.000000 + 34 H 6.129658 4.585692 2.097452 0.000000 + 35 H 8.393229 7.065330 4.588205 2.495518 0.000000 + 36 H 9.087870 8.397048 6.133721 4.308093 2.506098 + 37 C 8.079738 8.175919 6.465202 5.337921 4.687228 + 38 H 3.500152 5.340561 5.797414 6.720153 8.244692 + 39 H 3.543743 5.356838 5.788686 6.738722 8.273663 + 40 H 2.405265 4.738141 5.867892 7.231420 9.096140 + 41 H 7.927410 8.229104 6.702002 5.794571 5.389930 + 42 H 8.007069 8.303374 6.767385 5.794738 5.309398 + 43 H 9.134788 9.099583 7.231924 5.866697 4.739026 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747357 0.000000 + 38 H 7.956455 6.091492 0.000000 + 39 H 7.966587 6.053043 1.760963 0.000000 + 40 H 9.130815 7.445845 1.790859 1.794767 0.000000 + 41 H 3.583124 1.101001 5.857106 5.552687 7.105134 + 42 H 3.457472 1.101292 5.679367 5.911205 7.203366 + 43 H 2.406573 1.097698 7.179900 7.130545 8.542625 + 41 42 43 + 41 H 0.000000 + 42 H 1.753839 0.000000 + 43 H 1.799588 1.788767 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1704273 0.1389669 0.1203297 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3600.2461806130 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3600.1744979900 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24468 LenP2D= 63665. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.22D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.009212 0.005412 -0.004257 + Rot= 0.999999 -0.000849 0.000486 -0.000284 Ang= -0.12 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + SCF Done: E(UPBE1PBE) = -5223.25823863 A.U. after 20 cycles + NFock= 20 Conv=0.46D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7801, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24468 LenP2D= 63665. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000576696 0.000234418 -0.000128302 + 2 6 0.000263009 0.000029774 0.000070945 + 3 6 -0.000334107 0.000201008 -0.000269585 + 4 6 0.000947899 -0.001736263 0.000718946 + 5 6 0.000255065 -0.000507604 0.000367687 + 6 6 -0.000022805 -0.000562942 0.000579013 + 7 1 0.000120141 0.000061696 -0.000070680 + 8 1 0.000942775 0.000276430 -0.000262474 + 9 6 -0.003510096 0.004368437 0.010383337 + 10 1 0.001746070 0.001807622 -0.008769754 + 11 1 0.000760737 -0.005218024 -0.002292905 + 12 1 -0.000842151 0.000192519 0.000612615 + 13 1 0.000077980 0.000354044 -0.000354735 + 14 1 -0.000119138 -0.000050548 0.000025591 + 15 53 -0.000846315 0.000479253 -0.000444625 + 16 35 0.000028970 0.000026686 -0.000002302 + 17 28 -0.000003864 -0.000020947 0.000006805 + 18 7 0.000010526 -0.000010653 -0.000022413 + 19 6 -0.000002116 0.000026946 -0.000004093 + 20 6 0.000020542 -0.000023146 0.000018135 + 21 6 -0.000061384 -0.000011910 0.000009172 + 22 6 -0.000026734 -0.000013781 0.000025447 + 23 6 -0.000009740 -0.000001086 -0.000009893 + 24 6 -0.000004069 -0.000006789 -0.000004594 + 25 6 -0.000000669 0.000010483 0.000004008 + 26 6 -0.000022838 0.000004457 -0.000007769 + 27 6 0.000010728 0.000027887 -0.000014051 + 28 6 0.000016047 0.000030722 0.000002903 + 29 7 0.000012775 0.000017483 -0.000021380 + 30 6 -0.000045968 0.000067939 0.000038453 + 31 1 -0.000021707 -0.000015534 0.000000902 + 32 1 -0.000035138 -0.000003477 0.000031911 + 33 1 -0.000033401 0.000015846 0.000007802 + 34 1 -0.000012778 0.000018424 0.000002280 + 35 1 -0.000000281 0.000002813 -0.000024834 + 36 1 0.000012219 0.000008718 -0.000038780 + 37 6 0.000013024 0.000009685 0.000006269 + 38 1 0.000028749 -0.000030313 -0.000079814 + 39 1 0.000001198 -0.000005060 -0.000026972 + 40 1 0.000044533 -0.000059926 0.000031323 + 41 1 0.000029497 0.000015485 0.000002579 + 42 1 0.000047809 -0.000025327 -0.000052157 + 43 1 -0.000011688 0.000014557 -0.000044012 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010383337 RMS 0.001434359 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 70 Step number 1 out of a maximum of 40 + Point Number: 70 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27107 + NET REACTION COORDINATE UP TO THIS POINT = 19.28699 + # OF POINTS ALONG THE PATH = 70 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.853835 -1.231479 -2.022993 + 2 6 0 0.318131 -0.670214 -2.533248 + 3 6 0 1.548849 -1.078803 -2.021752 + 4 6 0 1.636102 -2.050029 -1.013714 + 5 6 0 0.443959 -2.581729 -0.511192 + 6 6 0 -0.800625 -2.177755 -0.997917 + 7 1 0 0.271863 0.078422 -3.328074 + 8 1 0 2.467753 -0.638038 -2.425649 + 9 6 0 2.968785 -2.522303 -0.526196 + 10 1 0 2.918983 -2.915479 0.488315 + 11 1 0 3.343104 -3.352702 -1.165041 + 12 1 0 3.716602 -1.718875 -0.545461 + 13 1 0 0.477704 -3.329038 0.286660 + 14 1 0 -1.715510 -2.594540 -0.569726 + 15 53 0 -2.699254 -0.672935 -2.821411 + 16 35 0 -3.030840 -1.869219 2.145440 + 17 28 0 -1.653911 -0.183874 1.436254 + 18 7 0 -1.689606 1.414007 0.275673 + 19 6 0 -2.797239 1.988109 -0.222589 + 20 6 0 -2.699661 3.010482 -1.169798 + 21 6 0 -1.446874 3.426709 -1.606324 + 22 6 0 -0.310434 2.829926 -1.072697 + 23 6 0 -0.469470 1.827173 -0.117633 + 24 6 0 0.654679 1.149933 0.558436 + 25 6 0 1.995357 1.475201 0.350152 + 26 6 0 2.965201 0.798888 1.078620 + 27 6 0 2.572132 -0.181523 1.984214 + 28 6 0 1.215518 -0.472810 2.140508 + 29 7 0 0.288978 0.194075 1.431601 + 30 6 0 -4.108728 1.483812 0.276802 + 31 1 0 -3.610187 3.462269 -1.566143 + 32 1 0 -1.355208 4.213780 -2.357803 + 33 1 0 0.683042 3.141136 -1.394589 + 34 1 0 2.276574 2.248678 -0.363854 + 35 1 0 4.022806 1.035403 0.942688 + 36 1 0 3.309722 -0.729250 2.572992 + 37 6 0 0.728281 -1.510779 3.094793 + 38 1 0 -4.187247 1.636541 1.363795 + 39 1 0 -4.186297 0.397899 0.113347 + 40 1 0 -4.948441 1.987610 -0.218371 + 41 1 0 0.046604 -2.211341 2.588245 + 42 1 0 0.131851 -1.044090 3.894321 + 43 1 0 1.560787 -2.063249 3.549321 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396024 0.000000 + 3 C 2.407530 1.394001 0.000000 + 4 C 2.808639 2.439246 1.402510 0.000000 + 5 C 2.406862 2.785397 2.400283 1.398727 0.000000 + 6 C 1.396083 2.425188 2.788541 2.440124 1.396097 + 7 H 2.164780 1.092860 2.162484 3.427494 3.878253 + 8 H 3.398125 2.152554 1.096263 2.163082 3.396884 + 9 C 4.303377 3.805845 2.517261 1.495580 2.525570 + 10 H 4.834943 4.575532 3.398689 2.156589 2.690009 + 11 H 4.780164 4.268278 3.020584 2.152606 3.070336 + 12 H 4.827996 4.074382 2.699682 2.158101 3.384653 + 13 H 3.392233 3.879007 3.397010 2.160723 1.093699 + 14 H 2.170807 3.419671 3.880963 3.424459 2.160301 + 15 I 2.086867 3.031115 4.341723 4.894841 4.342856 + 16 Br 4.745724 5.877359 6.242099 5.638554 4.431659 + 17 Ni 3.701890 4.458972 4.797539 4.506558 3.734075 + 18 N 3.602912 4.032992 4.688267 4.972162 4.597517 + 19 C 4.169416 4.702272 5.615284 6.048715 5.609999 + 20 C 4.704174 4.951120 5.958012 6.665732 6.448949 + 21 C 4.714237 4.556227 5.426469 6.312732 6.393426 + 22 C 4.206348 3.844384 4.431230 5.254183 5.492760 + 23 C 3.624015 3.562647 4.017956 4.502120 4.519697 + 24 C 3.822370 3.603430 3.524794 3.697918 3.887648 + 25 C 4.590842 3.966092 3.514006 3.796899 4.428028 + 26 C 5.322352 4.712837 3.891540 3.776333 4.506965 + 27 C 5.375627 5.072160 4.230837 3.654455 4.064131 + 28 C 4.710896 4.763220 4.219330 3.551566 3.474817 + 29 N 3.907998 4.058063 3.890134 3.581943 3.391690 + 30 C 4.822467 5.668623 6.622576 6.867062 6.154391 + 31 H 5.462368 5.783113 6.888001 7.629820 7.353839 + 32 H 5.478533 5.165679 6.046313 7.070347 7.268144 + 33 H 4.677248 3.994508 4.353256 5.291652 5.795579 + 34 H 4.966255 4.130581 3.788184 4.394474 5.168464 + 35 H 6.141306 5.358719 4.402071 4.363914 5.292027 + 36 H 6.221778 5.918344 4.933005 4.172520 4.599616 + 37 C 5.364031 5.705227 5.199901 4.242023 3.772387 + 38 H 5.550451 6.387996 7.192900 7.290730 6.538918 + 39 H 4.280669 5.332467 6.295331 6.415836 5.541436 + 40 H 5.512259 6.337150 7.407418 7.764748 7.074078 + 41 H 4.799420 5.355231 4.979102 3.940385 3.146679 + 42 H 6.001775 6.441129 6.083503 5.231013 4.676569 + 43 H 6.129675 6.362577 5.657396 4.563675 4.243099 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.416166 0.000000 + 8 H 3.884771 2.479843 0.000000 + 9 C 3.814406 4.678427 2.722023 0.000000 + 10 H 4.072912 5.525895 3.725793 1.089174 0.000000 + 11 H 4.310328 5.087617 3.118457 1.112565 1.761996 + 12 H 4.562963 4.779062 2.502586 1.097769 1.771087 + 13 H 2.147025 4.971866 4.307946 2.741723 2.484259 + 14 H 1.092736 4.324680 4.977152 4.685055 4.764554 + 15 I 3.032227 3.106248 5.182259 6.388649 6.895497 + 16 Br 3.866490 6.682852 7.255701 6.599974 6.264273 + 17 Ni 3.260191 5.145506 5.666452 5.539746 5.410325 + 18 N 3.913192 4.314874 5.365787 6.151271 6.326828 + 19 C 4.684231 4.765536 6.282537 7.326871 7.564771 + 20 C 5.527539 4.699477 6.449111 7.947151 8.332797 + 21 C 5.674311 4.138781 5.702435 7.487019 7.979446 + 22 C 5.032171 3.605076 4.644952 6.300659 6.773151 + 23 C 4.113880 3.730232 4.475654 5.559358 5.860165 + 24 C 3.951411 4.049647 3.922861 4.474017 4.653983 + 25 C 4.793631 4.295436 3.520513 4.206613 4.488903 + 26 C 5.230091 5.214604 3.819963 3.688598 3.761266 + 27 C 4.924788 5.794758 4.434658 3.455248 3.135687 + 28 C 4.101388 5.576713 4.737635 3.792845 3.405608 + 29 N 3.565862 4.761111 4.507533 4.288711 4.180436 + 30 C 5.096619 5.844641 7.419946 8.172206 8.293806 + 31 H 6.326641 5.442898 7.381912 8.954299 9.355561 + 32 H 6.558091 4.548623 6.177359 8.211365 8.786093 + 33 H 5.536173 3.645223 4.304699 6.168733 6.725128 + 34 H 5.428121 4.185150 3.552559 4.823667 5.273271 + 35 H 6.111940 5.764095 4.069924 3.990720 4.127268 + 36 H 5.634227 6.686068 5.069876 3.596699 3.046006 + 37 C 4.419580 6.632277 5.853437 4.376597 3.683216 + 38 H 5.621009 6.657704 7.988906 8.489808 8.484448 + 39 H 4.396780 5.640978 7.196948 7.754470 7.848827 + 40 H 5.929783 6.369209 8.171049 9.116827 9.297099 + 41 H 3.685035 6.347959 5.785878 4.282007 3.627131 + 42 H 5.107711 7.310447 6.750063 5.456581 4.782372 + 43 H 5.125110 7.317556 6.209193 4.336245 3.455539 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.786832 0.000000 + 13 H 3.212245 3.711537 0.000000 + 14 H 5.149640 5.502292 2.466388 0.000000 + 15 I 6.814309 6.887463 5.177649 3.119359 0.000000 + 16 Br 7.333974 7.265777 4.230368 3.102952 5.119634 + 17 Ni 6.463619 5.926705 3.969560 3.136727 4.411307 + 18 N 7.079926 6.302086 5.214770 4.096806 3.868675 + 19 C 8.192454 7.501740 6.265512 4.721368 3.720838 + 20 C 8.775258 7.995314 7.239229 5.722317 4.036755 + 21 C 8.312583 7.366406 7.275129 6.115729 4.455555 + 22 C 7.182045 6.098081 6.356245 5.626016 4.586338 + 23 C 6.516432 5.502789 5.258051 4.616118 4.304984 + 24 C 5.520120 4.338665 4.490697 4.572922 5.098537 + 25 C 5.236496 3.737236 5.038652 5.583861 6.059098 + 26 C 4.734187 3.088912 4.884119 6.011776 7.032962 + 27 C 4.535260 3.173723 4.144294 5.543387 7.150037 + 28 C 4.873095 3.875890 3.484129 4.520844 6.323458 + 29 N 5.352557 4.395083 3.709290 3.974878 5.269663 + 30 C 9.000033 8.495240 6.648231 4.803858 4.029528 + 31 H 9.744382 9.031494 8.140368 6.423985 4.416493 + 32 H 8.986015 8.012754 8.200418 7.048422 5.089339 + 33 H 7.021293 5.791650 6.688192 6.271477 5.293664 + 34 H 5.758024 4.224705 5.896610 6.279799 6.271704 + 35 H 4.915280 3.145536 5.660960 6.956446 7.891321 + 36 H 4.566893 3.296917 4.472867 6.213609 8.075305 + 37 C 5.326928 4.714320 3.354767 4.536006 6.888501 + 38 H 9.380498 8.796300 6.897750 5.267829 5.006370 + 39 H 8.508418 8.207958 5.972688 3.940313 3.459882 + 40 H 9.907817 9.430164 7.613465 5.618842 4.348926 + 41 H 5.124137 4.850929 2.594685 3.636574 6.258659 + 42 H 6.421759 5.746080 4.284369 5.073890 7.297532 + 43 H 5.202360 4.640406 3.663365 5.289890 7.788911 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.288944 0.000000 + 18 N 4.009303 1.975208 0.000000 + 19 C 4.532230 2.962511 1.343395 0.000000 + 20 C 5.908635 4.253118 2.378724 1.397130 0.000000 + 21 C 6.680684 4.726146 2.766189 2.409933 1.390423 + 22 C 6.311813 4.145209 2.392707 2.759627 2.398006 + 23 C 5.034425 2.803886 1.346896 2.335686 2.735146 + 24 C 5.021644 2.806990 2.375997 3.637070 4.207141 + 25 C 6.298481 4.153228 3.686223 4.853873 5.168222 + 26 C 6.649015 4.736024 4.763436 6.026036 6.483609 + 27 C 5.853854 4.261421 4.860786 6.197373 6.923041 + 28 C 4.470072 2.968684 3.934137 5.267122 6.198393 + 29 N 3.973405 1.979315 2.595997 3.934418 4.861213 + 30 C 3.987038 3.186163 2.420129 1.491210 2.531569 + 31 H 6.521983 5.112315 3.358020 2.153873 1.090990 + 32 H 7.751762 5.815794 3.858205 3.404733 2.160286 + 33 H 7.171359 4.952849 3.376716 3.849080 3.392680 + 34 H 7.170933 4.960485 4.103200 5.082463 5.098314 + 35 H 7.722523 5.827123 5.763670 6.984163 7.318134 + 36 H 6.456397 5.121256 5.904617 7.245294 8.006669 + 37 C 3.893680 3.191593 4.727366 5.972984 7.097839 + 38 H 3.773407 3.120409 2.733449 2.138302 3.243412 + 39 H 3.256426 2.915737 2.700424 2.138014 3.268354 + 40 H 4.913240 4.278674 3.345610 2.151206 2.647356 + 41 H 3.127905 2.886080 4.637409 5.798587 6.995162 + 42 H 3.707026 3.157691 4.738625 5.892602 7.078299 + 43 H 4.805368 4.281516 5.776948 7.045083 8.134140 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390109 0.000000 + 23 C 2.393749 1.393899 0.000000 + 24 C 3.779738 2.532670 1.476291 0.000000 + 25 C 4.414196 3.029265 2.533392 1.395206 0.000000 + 26 C 5.794891 4.413962 3.779597 2.394229 1.388763 + 27 C 6.485654 5.169402 4.207608 2.735369 2.397408 + 28 C 6.027713 4.853997 3.637074 2.334692 2.758309 + 29 N 4.763622 3.684904 2.375369 1.345295 2.392184 + 30 C 3.795586 4.249730 3.676639 4.783392 6.104531 + 31 H 2.163979 3.395838 3.825680 5.296208 6.248420 + 32 H 1.092064 2.158263 3.390986 4.683082 5.104813 + 33 H 2.159380 1.089707 2.164578 2.789266 2.746203 + 34 H 4.098238 2.744616 2.789094 2.165272 1.089566 + 35 H 6.491009 5.104807 4.683131 3.391909 2.157561 + 36 H 7.573894 6.250145 5.296891 3.826097 3.395317 + 37 C 7.156157 6.106441 4.784999 3.676671 4.249072 + 38 H 4.419949 4.731843 4.006599 4.932508 6.267224 + 39 H 4.431185 4.726920 3.988857 4.919218 6.279292 + 40 H 4.032170 4.790666 4.482976 5.718399 6.985850 + 41 H 7.184183 6.240541 4.888528 3.973417 4.732578 + 42 H 7.262060 6.314657 4.970062 4.026812 4.730816 + 43 H 8.109644 6.986249 5.718730 4.482294 4.790006 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391334 0.000000 + 28 C 2.409608 1.396308 0.000000 + 29 N 2.766326 2.378917 1.343786 0.000000 + 30 C 7.152097 7.093835 5.970709 4.726183 0.000000 + 31 H 7.571268 8.006456 7.246485 5.905172 2.749414 + 32 H 6.491257 7.320915 6.986241 5.763762 4.687828 + 33 H 4.100139 5.101474 5.083409 4.102171 5.338663 + 34 H 2.157969 3.392146 3.847618 3.375735 6.462781 + 35 H 1.092220 2.161051 3.404459 3.858540 8.171065 + 36 H 2.164959 1.091193 2.153716 3.358600 8.074870 + 37 C 3.795171 2.529841 1.491791 2.421925 6.348646 + 38 H 7.206975 7.027054 5.851711 4.703392 1.100475 + 39 H 7.227480 7.036494 5.834992 4.669843 1.100882 + 40 H 8.106847 8.131146 7.043605 5.776654 1.097327 + 41 H 4.456305 3.295953 2.142269 2.680037 6.021936 + 42 H 4.399160 3.216753 2.139289 2.760930 6.120396 + 43 H 4.033431 2.648258 2.152547 3.346303 7.445429 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505279 0.000000 + 33 H 4.308639 2.496559 0.000000 + 34 H 6.129622 4.585553 2.097198 0.000000 + 35 H 8.393241 7.065292 4.588136 2.495679 0.000000 + 36 H 9.087707 8.396895 6.133599 4.308191 2.506068 + 37 C 8.079470 8.175714 6.465053 5.337880 4.687056 + 38 H 3.500117 5.339747 5.795878 6.718665 8.242795 + 39 H 3.541603 5.355613 5.788755 6.739570 8.275481 + 40 H 2.404586 4.737544 5.867513 7.231194 9.096044 + 41 H 7.925965 8.228648 6.702017 5.794775 5.390675 + 42 H 8.007921 8.303349 6.767016 5.794326 5.308103 + 43 H 9.134456 9.099353 7.231756 5.866685 4.738957 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747162 0.000000 + 38 H 7.953846 6.088053 0.000000 + 39 H 7.969355 6.056827 1.760072 0.000000 + 40 H 9.130733 7.445868 1.790506 1.793901 0.000000 + 41 H 3.583959 1.100936 5.850724 5.554342 7.103433 + 42 H 3.455995 1.101260 5.678376 5.917898 7.205193 + 43 H 2.406563 1.097672 7.176689 7.133873 8.542541 + 41 42 43 + 41 H 0.000000 + 42 H 1.753732 0.000000 + 43 H 1.799541 1.788733 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1705747 0.1389175 0.1203222 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3600.6588570295 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3600.5871073368 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24462 LenP2D= 63657. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.25D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.008965 0.010756 -0.002997 + Rot= 0.999999 -0.001462 0.000796 0.000117 Ang= -0.19 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25833048 A.U. after 21 cycles + NFock= 21 Conv=0.59D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7802, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24462 LenP2D= 63657. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000192566 -0.000538342 0.000475677 + 2 6 0.000526628 -0.000395288 0.000383478 + 3 6 -0.000145576 0.000106272 -0.000043977 + 4 6 -0.002212353 0.002471587 -0.001471218 + 5 6 -0.000990293 0.000722227 -0.000754339 + 6 6 0.000532775 0.000179979 -0.000187781 + 7 1 0.000058429 -0.000681190 0.000716862 + 8 1 -0.001488962 -0.000597969 0.000658719 + 9 6 0.003467583 -0.005804508 -0.008255787 + 10 1 -0.001301814 -0.001528290 0.006900652 + 11 1 -0.000992950 0.005171234 0.002528038 + 12 1 0.000877308 0.000425839 -0.000603848 + 13 1 -0.000209223 0.000178347 -0.000147217 + 14 1 0.000818757 0.000295857 -0.000381967 + 15 53 0.000885985 -0.000170469 0.000262983 + 16 35 -0.000004706 -0.000001957 0.000016216 + 17 28 0.000021727 -0.000014260 -0.000011026 + 18 7 0.000000196 -0.000007683 0.000024286 + 19 6 0.000055325 0.000054136 -0.000019157 + 20 6 0.000034082 0.000066481 -0.000010184 + 21 6 -0.000049613 0.000034815 -0.000008236 + 22 6 -0.000002664 0.000025070 -0.000025332 + 23 6 -0.000024391 -0.000020457 0.000012579 + 24 6 0.000007631 0.000007132 0.000018339 + 25 6 -0.000000954 0.000010397 -0.000000533 + 26 6 -0.000001116 0.000029128 -0.000029369 + 27 6 0.000000822 0.000019186 -0.000029977 + 28 6 -0.000009290 0.000002197 -0.000015200 + 29 7 0.000034874 0.000007048 0.000001384 + 30 6 0.000006159 0.000154203 -0.000143486 + 31 1 -0.000017196 -0.000006198 -0.000006753 + 32 1 -0.000022655 -0.000006944 0.000008047 + 33 1 -0.000035688 0.000015830 0.000000336 + 34 1 -0.000011972 -0.000002617 0.000016475 + 35 1 -0.000010127 0.000022096 -0.000023774 + 36 1 0.000013039 0.000023623 -0.000016907 + 37 6 0.000012888 0.000013458 -0.000000432 + 38 1 -0.000076469 0.000009124 0.000320663 + 39 1 0.000028783 -0.000311615 -0.000070694 + 40 1 -0.000034452 0.000036072 -0.000014059 + 41 1 0.000021429 0.000008275 -0.000016748 + 42 1 0.000040199 -0.000016500 -0.000023681 + 43 1 0.000005281 0.000014673 -0.000033050 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008255787 RMS 0.001317399 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 71 Step number 1 out of a maximum of 40 + Point Number: 71 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26618 + NET REACTION COORDINATE UP TO THIS POINT = 19.55317 + # OF POINTS ALONG THE PATH = 71 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.844030 -1.228143 -2.024638 + 2 6 0 0.334409 -0.672687 -2.523017 + 3 6 0 1.558074 -1.086635 -2.007825 + 4 6 0 1.632650 -2.060856 -1.005596 + 5 6 0 0.433623 -2.586355 -0.513514 + 6 6 0 -0.803419 -2.176824 -1.003977 + 7 1 0 0.296123 0.076748 -3.313988 + 8 1 0 2.476461 -0.648598 -2.404345 + 9 6 0 2.960627 -2.558354 -0.506531 + 10 1 0 2.885542 -2.948928 0.523578 + 11 1 0 3.340127 -3.363673 -1.147169 + 12 1 0 3.713794 -1.756291 -0.514232 + 13 1 0 0.457084 -3.336170 0.281342 + 14 1 0 -1.719226 -2.592022 -0.583319 + 15 53 0 -2.675885 -0.647163 -2.838378 + 16 35 0 -3.022254 -1.872133 2.142591 + 17 28 0 -1.649199 -0.184705 1.430878 + 18 7 0 -1.691789 1.416668 0.274711 + 19 6 0 -2.801970 1.989833 -0.219105 + 20 6 0 -2.709225 3.016679 -1.162088 + 21 6 0 -1.458565 3.438061 -1.599517 + 22 6 0 -0.319394 2.841969 -1.070814 + 23 6 0 -0.473607 1.834784 -0.119456 + 24 6 0 0.653911 1.158191 0.551893 + 25 6 0 1.993261 1.487482 0.341539 + 26 6 0 2.966573 0.811413 1.065637 + 27 6 0 2.578067 -0.172243 1.969680 + 28 6 0 1.222545 -0.467572 2.128156 + 29 7 0 0.292709 0.198569 1.422886 + 30 6 0 -4.111304 1.476548 0.278239 + 31 1 0 -3.621907 3.466825 -1.555344 + 32 1 0 -1.370575 4.228207 -2.348110 + 33 1 0 0.672513 3.157457 -1.393369 + 34 1 0 2.270941 2.263750 -0.370785 + 35 1 0 4.023266 1.050817 0.927635 + 36 1 0 3.318433 -0.719531 2.555443 + 37 6 0 0.740175 -1.509027 3.081104 + 38 1 0 -4.188967 1.615067 1.368596 + 39 1 0 -4.185113 0.390963 0.100642 + 40 1 0 -4.953342 1.984003 -0.209725 + 41 1 0 0.057021 -2.208457 2.575103 + 42 1 0 0.146788 -1.045434 3.884758 + 43 1 0 1.575052 -2.062233 3.530430 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394859 0.000000 + 3 C 2.406327 1.390730 0.000000 + 4 C 2.804603 2.432079 1.399690 0.000000 + 5 C 2.400132 2.776702 2.397189 1.398555 0.000000 + 6 C 1.394057 2.421686 2.787987 2.438828 1.392316 + 7 H 2.159887 1.090300 2.156859 3.418235 3.866999 + 8 H 3.392006 2.145471 1.092034 2.159396 3.391656 + 9 C 4.306916 3.810377 2.527251 1.503361 2.527168 + 10 H 4.833654 4.579442 3.411497 2.167206 2.686805 + 11 H 4.778871 4.262476 3.016844 2.152407 3.074656 + 12 H 4.830530 4.077947 2.706731 2.159945 3.383567 + 13 H 3.384408 3.869576 3.393062 2.159765 1.092963 + 14 H 2.168764 3.415215 3.877641 3.419872 2.153988 + 15 I 2.086960 3.026876 4.336976 4.890919 4.339873 + 16 Br 4.746071 5.871436 6.230760 5.622706 4.416797 + 17 Ni 3.698331 4.450406 4.787980 4.497430 3.726490 + 18 N 3.605653 4.037099 4.694476 4.978379 4.600312 + 19 C 4.177182 4.715284 5.627980 6.057434 5.612240 + 20 C 4.716085 4.972651 5.980158 6.682644 6.456945 + 21 C 4.725657 4.578849 5.453411 6.336122 6.407290 + 22 C 4.213174 3.858647 4.453852 5.277540 5.508568 + 23 C 3.626079 3.566147 4.028442 4.516367 4.530432 + 24 C 3.817974 3.592947 3.522628 3.707555 3.899390 + 25 C 4.585153 3.952695 3.512119 3.812547 4.445192 + 26 C 5.313218 4.691405 3.877194 3.784084 4.522652 + 27 C 5.364723 5.046659 4.206786 3.648691 4.073429 + 28 C 4.700521 4.739648 4.195493 3.539370 3.477076 + 29 N 3.900398 4.041160 3.875909 3.577424 3.394893 + 30 C 4.826352 5.677201 6.628562 6.866911 6.147391 + 31 H 5.475359 5.807270 6.911651 7.646427 7.360280 + 32 H 5.491233 5.191949 6.077855 7.097466 7.284170 + 33 H 4.683150 4.007546 4.378823 5.320059 5.815719 + 34 H 4.963022 4.123702 3.796467 4.417309 5.188413 + 35 H 6.131895 5.337146 4.388941 4.374350 5.309563 + 36 H 6.209825 5.890446 4.904799 4.161973 4.607131 + 37 C 5.353242 5.680694 5.171515 4.219258 3.765087 + 38 H 5.548557 6.390572 7.192210 7.282885 6.524004 + 39 H 4.277985 5.333013 6.293896 6.409488 5.529406 + 40 H 5.522521 6.353711 7.420277 7.769786 7.071058 + 41 H 4.788583 5.331637 4.951249 3.914817 3.134356 + 42 H 5.994670 6.421350 6.059370 5.210991 4.669208 + 43 H 6.116081 6.333581 5.623553 4.536391 4.234506 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.409359 0.000000 + 8 H 3.879963 2.471325 0.000000 + 9 C 3.815896 4.682431 2.735559 0.000000 + 10 H 4.066694 5.530526 3.745877 1.104224 0.000000 + 11 H 4.312550 5.079130 3.114168 1.096804 1.780466 + 12 H 4.563103 4.783215 2.516049 1.100284 1.784778 + 13 H 2.141260 4.959870 4.302771 2.737420 2.471040 + 14 H 1.089975 4.317467 4.969589 4.680604 4.749367 + 15 I 3.034966 3.095656 5.170595 6.392216 6.894225 + 16 Br 3.862248 6.677127 7.239305 6.579028 6.219546 + 17 Ni 3.257668 5.134821 5.652008 5.535183 5.387763 + 18 N 3.916304 4.315779 5.368144 6.168964 6.330270 + 19 C 4.687352 4.778743 6.292728 7.346846 7.569064 + 20 C 5.534399 4.722922 6.470610 7.978594 8.350530 + 21 C 5.684260 4.161342 5.730005 7.528669 8.010769 + 22 C 5.042523 3.613467 4.666815 6.343535 6.807950 + 23 C 4.121183 3.726689 4.482276 5.589583 5.880584 + 24 C 3.958139 4.030207 3.914781 4.500433 4.674334 + 25 C 4.801976 4.270050 3.512293 4.245445 4.528911 + 26 C 5.236956 5.181907 3.796396 3.718478 3.800074 + 27 C 4.929040 5.760765 4.401060 3.459985 3.145748 + 28 C 4.103210 5.547204 4.706234 3.786010 3.390775 + 29 N 3.568424 4.738442 4.487110 4.294305 4.175916 + 30 C 5.092476 5.855677 7.423688 8.179762 8.282565 + 31 H 6.332349 5.471418 7.405916 8.985128 9.371802 + 32 H 6.569078 4.576617 6.211769 8.258822 8.824533 + 33 H 5.548383 3.649825 4.331553 6.220325 6.772010 + 34 H 5.437952 4.164773 3.558002 4.873067 5.324437 + 35 H 6.119287 5.729902 4.047556 4.026431 4.177994 + 36 H 5.637628 6.649710 5.031247 3.589565 3.047307 + 37 C 4.417751 6.603716 5.817660 4.347714 3.635499 + 38 H 5.609766 6.664012 7.986688 8.488241 8.461252 + 39 H 4.387433 5.642687 7.192511 7.754272 7.831214 + 40 H 5.930024 6.389911 8.182231 9.129732 9.290836 + 41 H 3.681192 6.321449 5.751673 4.248508 3.571775 + 42 H 5.107120 7.287218 6.718458 5.430473 4.735144 + 43 H 5.121631 7.284021 6.167045 4.296859 3.397759 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.767460 0.000000 + 13 H 3.217660 3.706091 0.000000 + 14 H 5.148828 5.497356 2.457177 0.000000 + 15 I 6.814104 6.889108 5.174834 3.127773 0.000000 + 16 Br 7.316223 7.241994 4.208735 3.105915 5.141067 + 17 Ni 6.453336 5.917349 3.961009 3.139597 4.415257 + 18 N 7.084744 6.317470 5.216049 4.099582 3.862534 + 19 C 8.200408 7.521684 6.264039 4.722117 3.718903 + 20 C 8.792257 8.028458 7.243459 5.724736 4.029243 + 21 C 8.336405 7.410292 7.286806 6.120662 4.439109 + 22 C 7.204715 6.141692 6.371863 5.632534 4.566330 + 23 C 6.528761 5.530460 5.269306 4.622050 4.289828 + 24 C 5.527189 4.358177 4.506796 4.580893 5.083383 + 25 C 5.250144 3.770231 5.062714 5.592877 6.038998 + 26 C 4.739980 3.106031 4.910713 6.021557 7.014707 + 27 C 4.525562 3.157357 4.166472 5.553365 7.137715 + 28 C 4.857912 3.853483 3.496499 4.529834 6.316365 + 29 N 5.346168 4.390640 3.718133 3.982479 5.261766 + 30 C 8.999075 8.503612 6.635694 4.797664 4.035328 + 31 H 9.761774 9.065173 8.142009 6.424535 4.412032 + 32 H 9.014967 8.064002 8.214265 7.053480 5.070841 + 33 H 7.049959 5.845271 6.709564 6.279579 5.270195 + 34 H 5.780470 4.273539 5.922368 6.288492 6.247681 + 35 H 4.925364 3.170900 5.690430 6.966310 7.870490 + 36 H 4.549868 3.264060 4.495070 6.223830 8.064142 + 37 C 5.298845 4.672257 3.355183 4.544175 6.888580 + 38 H 9.370389 8.795722 6.876239 5.254445 5.010561 + 39 H 8.501974 8.208624 5.956019 3.930217 3.463136 + 40 H 9.912521 9.444669 7.603821 5.615967 4.361153 + 41 H 5.095941 4.808371 2.587108 3.643872 6.261963 + 42 H 6.394681 5.707886 4.281164 5.083076 7.302511 + 43 H 5.166156 4.585532 3.664606 5.296779 7.786822 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.288936 0.000000 + 18 N 4.009405 1.975584 0.000000 + 19 C 4.532209 2.963096 1.343456 0.000000 + 20 C 5.909262 4.253938 2.378992 1.397223 0.000000 + 21 C 6.681815 4.726951 2.766433 2.409904 1.390344 + 22 C 6.313017 4.145793 2.392779 2.759480 2.397947 + 23 C 5.035245 2.804262 1.346907 2.335647 2.735315 + 24 C 5.022686 2.807187 2.376121 3.637194 4.207422 + 25 C 6.299697 4.153357 3.686336 4.853958 5.168434 + 26 C 6.650361 4.736138 4.763637 6.026220 6.483876 + 27 C 5.855179 4.261483 4.860991 6.197592 6.923341 + 28 C 4.471165 2.968690 3.934331 5.267370 6.198752 + 29 N 3.974262 1.979386 2.596210 3.934692 4.861630 + 30 C 3.984407 3.185954 2.420258 1.491700 2.532266 + 31 H 6.522175 5.112999 3.358213 2.153911 1.090994 + 32 H 7.752973 5.816543 3.858383 3.404684 2.160193 + 33 H 7.172942 4.953460 3.376798 3.848932 3.392560 + 34 H 7.172204 4.960687 4.103345 5.082564 5.098541 + 35 H 7.723931 5.827231 5.763854 6.984311 7.318332 + 36 H 6.457806 5.121333 5.904863 7.245557 8.006995 + 37 C 3.894679 3.191580 4.727577 5.973290 7.098243 + 38 H 3.757772 3.113436 2.733467 2.141262 3.249387 + 39 H 3.262422 2.920921 2.701673 2.138156 3.266056 + 40 H 4.912461 4.279280 3.345785 2.151401 2.647542 + 41 H 3.127638 2.883749 4.635911 5.797160 6.994337 + 42 H 3.709637 3.160373 4.740755 5.894889 7.080130 + 43 H 4.805981 4.281241 5.777085 7.045322 8.134501 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390167 0.000000 + 23 C 2.393997 1.394018 0.000000 + 24 C 3.780070 2.532906 1.476409 0.000000 + 25 C 4.414472 3.029480 2.533489 1.395184 0.000000 + 26 C 5.795186 4.414200 3.779758 2.394283 1.388785 + 27 C 6.485974 5.169657 4.207773 2.735425 2.397400 + 28 C 6.028090 4.854281 3.637242 2.334749 2.758303 + 29 N 4.764052 3.685210 2.375554 1.345351 2.392171 + 30 C 3.796119 4.250047 3.676865 4.783672 6.104903 + 31 H 2.163983 3.395851 3.825849 5.296495 6.248685 + 32 H 1.092001 2.158268 3.391154 4.683328 5.105015 + 33 H 2.159336 1.089704 2.164696 2.789526 2.746470 + 34 H 4.098537 2.744852 2.789215 2.165267 1.089544 + 35 H 6.491217 5.104970 4.683254 3.391941 2.157570 + 36 H 7.574231 6.250425 5.297091 3.826190 3.395343 + 37 C 7.156560 6.106740 4.785177 3.676738 4.249059 + 38 H 4.425843 4.735991 4.008301 4.932465 6.268258 + 39 H 4.428251 4.724778 3.988527 4.920206 6.279545 + 40 H 4.032279 4.790726 4.483129 5.718682 6.986109 + 41 H 7.183843 6.240288 4.887740 3.972904 4.732630 + 42 H 7.263344 6.315610 4.971346 4.027546 4.730700 + 43 H 8.110019 6.986528 5.718864 4.482333 4.790031 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391334 0.000000 + 28 C 2.409644 1.396343 0.000000 + 29 N 2.766362 2.378938 1.343780 0.000000 + 30 C 7.152535 7.094165 5.970908 4.726392 0.000000 + 31 H 7.571580 8.006764 7.246817 5.905554 2.750043 + 32 H 6.491456 7.321137 6.986528 5.764105 4.688383 + 33 H 4.100408 5.101777 5.083749 4.102507 5.338974 + 34 H 2.157892 3.392074 3.847592 3.375742 6.463279 + 35 H 1.092226 2.161095 3.404525 3.858582 8.171548 + 36 H 2.164975 1.091231 2.153789 3.358660 8.075235 + 37 C 3.795181 2.529843 1.491784 2.421941 6.348745 + 38 H 7.206900 7.024851 5.847973 4.700515 1.101861 + 39 H 7.228736 7.039255 5.838721 4.672926 1.102490 + 40 H 8.107193 8.131502 7.043968 5.777045 1.097564 + 41 H 4.456859 3.296722 2.142168 2.678978 6.019118 + 42 H 4.398467 3.215759 2.139353 2.762183 6.123621 + 43 H 4.033532 2.648404 2.152574 3.346247 7.445426 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505330 0.000000 + 33 H 4.308595 2.496447 0.000000 + 34 H 6.129945 4.585798 2.097465 0.000000 + 35 H 8.393506 7.065397 4.588304 2.495545 0.000000 + 36 H 9.088039 8.397127 6.133925 4.308134 2.506128 + 37 C 8.079821 8.176031 6.465412 5.337849 4.687101 + 38 H 3.507133 5.346563 5.800121 6.721358 8.243397 + 39 H 3.538420 5.351865 5.786372 6.738710 8.276280 + 40 H 2.404614 4.737654 5.867560 7.231491 9.096368 + 41 H 7.924892 8.228408 6.702285 5.794854 5.391485 + 42 H 8.009885 8.304356 6.767519 5.794168 5.307158 + 43 H 9.134766 9.099647 7.232118 5.866674 4.739132 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747187 0.000000 + 38 H 7.951102 6.081866 0.000000 + 39 H 7.972606 6.062308 1.762428 0.000000 + 40 H 9.131129 7.446271 1.792060 1.795628 0.000000 + 41 H 3.585261 1.100880 5.839813 5.556585 7.101811 + 42 H 3.454363 1.101312 5.675220 5.928587 7.207886 + 43 H 2.406829 1.097702 7.170773 7.138705 8.542875 + 41 42 43 + 41 H 0.000000 + 42 H 1.753818 0.000000 + 43 H 1.799569 1.788677 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1704989 0.1388718 0.1204377 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3601.1070941305 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3601.0353237344 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24461 LenP2D= 63658. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.22D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.010981 0.009028 -0.004039 + Rot= 0.999999 -0.001189 0.000853 0.000020 Ang= -0.17 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + SCF Done: E(UPBE1PBE) = -5223.25850386 A.U. after 20 cycles + NFock= 20 Conv=0.69D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5149 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7801, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24461 LenP2D= 63658. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000577108 0.000563307 -0.000628071 + 2 6 -0.001376692 0.000298792 -0.000379506 + 3 6 0.000341106 -0.000747038 0.000766646 + 4 6 0.001190893 -0.001604923 0.001262227 + 5 6 0.001342543 -0.000495012 0.000578975 + 6 6 -0.000632078 0.000773104 -0.000859041 + 7 1 0.000059456 0.000634121 -0.000573673 + 8 1 0.001058236 0.000388557 -0.000297734 + 9 6 -0.002378741 0.003935443 0.003937973 + 10 1 0.000305834 0.000718612 -0.003303438 + 11 1 0.001009447 -0.003442865 -0.001706443 + 12 1 -0.000166542 -0.000261860 0.000406935 + 13 1 0.000036861 -0.000245661 0.000198455 + 14 1 -0.000902676 -0.000236072 0.000250061 + 15 53 0.000702299 -0.000441077 0.000422408 + 16 35 0.000002367 -0.000018776 0.000012942 + 17 28 0.000017113 0.000062175 -0.000003878 + 18 7 0.000004023 0.000047292 -0.000007407 + 19 6 -0.000139414 -0.000129342 0.000150311 + 20 6 -0.000044243 -0.000049287 0.000059474 + 21 6 0.000016929 -0.000025790 0.000038852 + 22 6 -0.000020204 -0.000002682 0.000025890 + 23 6 -0.000008997 0.000040913 0.000006327 + 24 6 -0.000007024 -0.000003360 0.000001408 + 25 6 -0.000001038 0.000005698 0.000006045 + 26 6 -0.000021432 0.000002656 -0.000012473 + 27 6 0.000022817 0.000017760 -0.000033299 + 28 6 0.000010346 0.000031333 -0.000028966 + 29 7 0.000014767 0.000022307 -0.000020876 + 30 6 0.000037020 -0.000497551 0.000272814 + 31 1 -0.000014423 0.000029431 0.000027577 + 32 1 -0.000014635 0.000030220 -0.000010295 + 33 1 -0.000026541 0.000002691 -0.000005911 + 34 1 -0.000015210 0.000011532 -0.000002352 + 35 1 -0.000017488 0.000021526 -0.000015173 + 36 1 -0.000009196 0.000031360 -0.000040415 + 37 6 0.000029425 0.000018532 0.000019612 + 38 1 0.000094820 -0.000093947 -0.000624484 + 39 1 -0.000018291 0.000708459 0.000143483 + 40 1 0.000039150 -0.000091318 0.000073139 + 41 1 0.000006730 -0.000009367 -0.000018043 + 42 1 0.000050608 -0.000022682 -0.000050591 + 43 1 -0.000000818 0.000022789 -0.000039486 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003937973 RMS 0.000805646 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 72 Step number 1 out of a maximum of 40 + Point Number: 72 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26763 + NET REACTION COORDINATE UP TO THIS POINT = 19.82080 + # OF POINTS ALONG THE PATH = 72 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.833201 -1.216567 -2.034364 + 2 6 0 0.353071 -0.665384 -2.519004 + 3 6 0 1.569806 -1.095170 -1.988024 + 4 6 0 1.628830 -2.076066 -0.989514 + 5 6 0 0.421785 -2.595690 -0.510810 + 6 6 0 -0.808362 -2.169841 -1.016649 + 7 1 0 0.332189 0.091286 -3.308105 + 8 1 0 2.500740 -0.661653 -2.370578 + 9 6 0 2.948463 -2.578865 -0.486628 + 10 1 0 2.864541 -2.978454 0.533140 + 11 1 0 3.326382 -3.400555 -1.126088 + 12 1 0 3.711776 -1.786237 -0.483065 + 13 1 0 0.428889 -3.350980 0.281780 + 14 1 0 -1.736710 -2.578994 -0.608547 + 15 53 0 -2.654628 -0.639521 -2.849115 + 16 35 0 -3.013168 -1.874233 2.144288 + 17 28 0 -1.644420 -0.184769 1.428370 + 18 7 0 -1.694280 1.417481 0.274243 + 19 6 0 -2.807334 1.987571 -0.216366 + 20 6 0 -2.719621 3.019097 -1.154827 + 21 6 0 -1.471170 3.446690 -1.592716 + 22 6 0 -0.329082 2.852275 -1.068545 + 23 6 0 -0.478234 1.841468 -0.120441 + 24 6 0 0.652835 1.166430 0.546354 + 25 6 0 1.990712 1.499978 0.333394 + 26 6 0 2.967807 0.824398 1.052874 + 27 6 0 2.584343 -0.162691 1.955269 + 28 6 0 1.230023 -0.462104 2.116521 + 29 7 0 0.296495 0.203361 1.415529 + 30 6 0 -4.113980 1.468330 0.280012 + 31 1 0 -3.634417 3.468335 -1.544306 + 32 1 0 -1.387159 4.240004 -2.338467 + 33 1 0 0.661152 3.171794 -1.392076 + 34 1 0 2.264377 2.278936 -0.377572 + 35 1 0 4.023478 1.067048 0.912659 + 36 1 0 3.327630 -0.709610 2.537598 + 37 6 0 0.753106 -1.507375 3.068047 + 38 1 0 -4.190800 1.607371 1.367493 + 39 1 0 -4.185252 0.385320 0.104370 + 40 1 0 -4.958402 1.971790 -0.206400 + 41 1 0 0.069131 -2.206350 2.562499 + 42 1 0 0.162034 -1.047325 3.875328 + 43 1 0 1.590622 -2.060529 3.512436 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394963 0.000000 + 3 C 2.406518 1.395385 0.000000 + 4 C 2.809279 2.440681 1.400951 0.000000 + 5 C 2.407942 2.786331 2.398264 1.398615 0.000000 + 6 C 1.394666 2.422682 2.784631 2.439146 1.396596 + 7 H 2.165879 1.093465 2.163790 3.428492 3.879784 + 8 H 3.396488 2.152795 1.095865 2.160585 3.394302 + 9 C 4.307242 3.811564 2.521158 1.499044 2.526850 + 10 H 4.834214 4.579668 3.402847 2.158648 2.683915 + 11 H 4.785071 4.273401 3.023788 2.157454 3.076209 + 12 H 4.836101 4.084392 2.707492 2.163136 3.388219 + 13 H 3.393098 3.881052 3.397408 2.163666 1.094858 + 14 H 2.169213 3.417445 3.877852 3.424168 2.160770 + 15 I 2.077112 3.025871 4.335312 4.885671 4.331117 + 16 Br 4.758772 5.877004 6.219854 5.604426 4.401016 + 17 Ni 3.703135 4.450026 4.778266 4.487464 3.720506 + 18 N 3.606846 4.041313 4.699524 4.984477 4.604300 + 19 C 4.179571 4.725302 5.639274 6.065513 5.614283 + 20 C 4.719429 4.987767 6.001715 6.700525 6.465989 + 21 C 4.727369 4.592931 5.480173 6.361971 6.423717 + 22 C 4.212175 3.865630 4.475884 5.303603 5.527675 + 23 C 3.625008 3.567700 4.038090 4.532336 4.544313 + 24 C 3.814064 3.583549 3.518343 3.718230 3.914655 + 25 C 4.578251 3.937872 3.507269 3.830030 4.466397 + 26 C 5.305114 4.670611 3.858265 3.791688 4.541402 + 27 C 5.357933 5.024978 4.177124 3.639472 4.083833 + 28 C 4.696377 4.722125 4.166955 3.522978 3.479699 + 29 N 3.897971 4.029699 3.858973 3.571433 3.400172 + 30 C 4.829960 5.686983 6.634828 6.866899 6.141239 + 31 H 5.480445 5.825611 6.935878 7.664851 7.368398 + 32 H 5.493043 5.208055 6.109872 7.128016 7.303377 + 33 H 4.680101 4.011088 4.403157 5.351494 5.839332 + 34 H 4.955653 4.111915 3.802706 4.443470 5.212952 + 35 H 6.122678 5.315029 4.371459 4.385404 5.330489 + 36 H 6.202609 5.866786 4.870303 4.146521 4.614545 + 37 C 5.351218 5.664284 5.138167 4.189761 3.755319 + 38 H 5.551642 6.396643 7.193594 7.279511 6.516876 + 39 H 4.286778 5.346255 6.300052 6.407694 5.521743 + 40 H 5.524885 6.365106 7.429531 7.771102 7.064060 + 41 H 4.788009 5.317601 4.918740 3.881550 3.117881 + 42 H 5.995298 6.408577 6.030174 5.184253 4.658660 + 43 H 6.111807 6.313179 5.584569 4.502138 4.223634 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.415307 0.000000 + 8 H 3.880452 2.479614 0.000000 + 9 C 3.816013 4.683517 2.724963 0.000000 + 10 H 4.067667 5.530938 3.732492 1.098472 0.000000 + 11 H 4.315408 5.091105 3.119619 1.107658 1.773275 + 12 H 4.567659 4.788272 2.508785 1.100418 1.780972 + 13 H 2.147509 4.974517 4.308137 2.744971 2.476764 + 14 H 1.093518 4.324158 4.973622 4.686759 4.757575 + 15 I 3.018031 3.108991 5.177576 6.382556 6.882694 + 16 Br 3.865239 6.692030 7.228937 6.554332 6.193752 + 17 Ni 3.258469 5.139784 5.642851 5.522091 5.379298 + 18 N 3.914094 4.324187 5.377366 6.172907 6.338306 + 19 C 4.681924 4.797015 6.311470 7.352182 7.575838 + 20 C 5.531463 4.745758 6.502164 7.994426 8.366762 + 21 C 5.684768 4.177726 5.767115 7.554065 8.037421 + 22 C 5.045201 3.616071 4.695835 6.370103 6.838277 + 23 C 4.123441 3.725738 4.494776 5.604970 5.901945 + 24 C 3.963430 4.014424 3.907061 4.512671 4.698072 + 25 C 4.808845 4.242125 3.499177 4.269272 4.567256 + 26 C 5.244791 5.148016 3.761186 3.735324 3.839593 + 27 C 4.936739 5.730603 4.355331 3.454468 3.166937 + 28 C 4.109517 5.526202 4.667826 3.769629 3.392752 + 29 N 3.573274 4.725098 4.465596 4.288580 4.182992 + 30 C 5.083771 5.877010 7.437538 8.175918 8.278751 + 31 H 6.328826 5.499947 7.441753 9.001202 9.386870 + 32 H 6.570261 4.594368 6.256440 8.289989 8.856028 + 33 H 5.552791 3.642652 4.363126 6.254736 6.810796 + 34 H 5.444424 4.136083 3.560197 4.906944 5.369334 + 35 H 6.127508 5.691448 4.010834 4.050475 4.225312 + 36 H 5.645473 6.617125 4.977573 3.575448 3.062671 + 37 C 4.422870 6.586972 5.774782 4.313166 3.612200 + 38 H 5.602887 6.679607 7.993644 8.481239 8.455990 + 39 H 4.380516 5.669101 7.205831 7.747617 7.822940 + 40 H 5.918821 6.414610 8.201066 9.127185 9.287102 + 41 H 3.685326 6.309701 5.712622 4.210285 3.539599 + 42 H 5.112058 7.275101 6.680540 5.397820 4.712008 + 43 H 5.126371 7.261800 6.115146 4.254987 3.367738 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.779896 0.000000 + 13 H 3.221804 3.716283 0.000000 + 14 H 5.155358 5.507287 2.465454 0.000000 + 15 I 6.809157 6.887978 5.163582 3.102301 0.000000 + 16 Br 7.294855 7.220498 4.182998 3.115146 5.156272 + 17 Ni 6.447900 5.908225 3.954512 3.144815 4.418619 + 18 N 7.097989 6.329516 5.219782 4.093034 3.861203 + 19 C 8.214741 7.537343 6.262699 4.706756 3.722405 + 20 C 8.818555 8.056386 7.249471 5.709917 4.032408 + 21 C 8.373709 7.448341 7.302894 6.111297 4.435789 + 22 C 7.243177 6.179572 6.393611 5.629537 4.557546 + 23 C 6.554787 5.554090 5.286413 4.621957 4.282249 + 24 C 5.549979 4.374364 4.530689 4.590416 5.072473 + 25 C 5.284820 3.798404 5.096444 5.605259 6.023703 + 26 C 4.767251 3.118976 4.947168 6.039525 6.998595 + 27 C 4.530911 3.138866 4.196634 5.575229 7.124345 + 28 C 4.852188 3.830179 3.514782 4.550684 6.307101 + 29 N 5.350537 4.384895 3.733129 3.996537 5.254214 + 30 C 9.002341 8.509815 6.622945 4.777215 4.045266 + 31 H 9.788222 9.094137 8.145434 6.406803 4.420067 + 32 H 9.059000 8.109084 8.233272 7.043688 5.067248 + 33 H 7.097181 5.891917 6.738124 6.279747 5.257706 + 34 H 5.826212 4.316448 5.958163 6.297739 6.230772 + 35 H 4.960031 3.191620 5.730450 6.984802 7.852415 + 36 H 4.545743 3.229721 4.524185 6.248228 8.050403 + 37 C 5.272253 4.630539 3.356677 4.567810 6.883213 + 38 H 9.370448 8.797263 6.863347 5.239555 5.018778 + 39 H 8.501266 8.211199 5.939840 3.910341 3.480830 + 40 H 9.916933 9.453639 7.589011 5.590228 4.371528 + 41 H 5.063742 4.766636 2.577069 3.668169 6.257746 + 42 H 6.369062 5.669413 4.276870 5.104544 7.301919 + 43 H 5.130734 4.531948 3.667700 5.321883 7.778864 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.289169 0.000000 + 18 N 4.008979 1.975272 0.000000 + 19 C 4.530848 2.962530 1.343349 0.000000 + 20 C 5.908892 4.253672 2.378811 1.397301 0.000000 + 21 C 6.682453 4.726994 2.766406 2.410125 1.390400 + 22 C 6.313992 4.145882 2.392798 2.759648 2.397906 + 23 C 5.036002 2.804361 1.346963 2.335649 2.735065 + 24 C 5.023804 2.807325 2.376136 3.637140 4.207120 + 25 C 6.301067 4.153496 3.686390 4.853990 5.168148 + 26 C 6.651755 4.736249 4.763724 6.026291 6.483631 + 27 C 5.856384 4.261520 4.861009 6.197564 6.923042 + 28 C 4.472085 2.968651 3.934257 5.267211 6.198400 + 29 N 3.975092 1.979385 2.596114 3.934493 4.861281 + 30 C 3.982467 3.185936 2.420241 1.491082 2.531379 + 31 H 6.521864 5.112931 3.358163 2.154102 1.091037 + 32 H 7.753896 5.816689 3.858396 3.404948 2.160341 + 33 H 7.174182 4.953493 3.376728 3.849035 3.392525 + 34 H 7.173637 4.960843 4.103406 5.082630 5.098255 + 35 H 7.725440 5.827356 5.763952 6.984415 7.318086 + 36 H 6.458851 5.121243 5.904818 7.245473 8.006653 + 37 C 3.895219 3.191544 4.727559 5.973168 7.097988 + 38 H 3.756567 3.114405 2.732007 2.137086 3.243368 + 39 H 3.261998 2.921267 2.701694 2.137460 3.266562 + 40 H 4.909334 4.278515 3.345559 2.151149 2.647359 + 41 H 3.128222 2.882585 4.634424 5.795266 6.992921 + 42 H 3.709742 3.161468 4.742255 5.896583 7.081115 + 43 H 4.806393 4.281040 5.776939 7.045075 8.134134 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390126 0.000000 + 23 C 2.393795 1.393872 0.000000 + 24 C 3.779763 2.532614 1.476350 0.000000 + 25 C 4.414093 3.029123 2.533431 1.395177 0.000000 + 26 C 5.794831 4.413862 3.779721 2.394293 1.388803 + 27 C 6.485601 5.169286 4.207684 2.735384 2.397362 + 28 C 6.027732 4.853923 3.637112 2.334672 2.758252 + 29 N 4.763755 3.684931 2.375458 1.345342 2.392195 + 30 C 3.795453 4.249631 3.676717 4.783786 6.105007 + 31 H 2.163897 3.395751 3.825648 5.296241 6.248381 + 32 H 1.092040 2.158245 3.390983 4.683016 5.104567 + 33 H 2.159310 1.089645 2.164491 2.789098 2.745897 + 34 H 4.098114 2.744484 2.789159 2.165266 1.089560 + 35 H 6.490821 5.104604 4.683207 3.391945 2.157572 + 36 H 7.573823 6.250027 5.296958 3.826108 3.395312 + 37 C 7.156317 6.106478 4.785122 3.676713 4.249019 + 38 H 4.420669 4.732540 4.006482 4.932494 6.268331 + 39 H 4.429258 4.725637 3.989096 4.920627 6.279923 + 40 H 4.032120 4.790527 4.482888 5.718499 6.985998 + 41 H 7.182980 6.239611 4.886983 3.972555 4.732678 + 42 H 7.263817 6.315850 4.972045 4.027861 4.730550 + 43 H 8.109661 6.986150 5.718700 4.482225 4.789946 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391297 0.000000 + 28 C 2.409632 1.396365 0.000000 + 29 N 2.766425 2.378983 1.343766 0.000000 + 30 C 7.152878 7.094664 5.971408 4.726715 0.000000 + 31 H 7.571335 8.006520 7.246571 5.905316 2.749206 + 32 H 6.491016 7.320706 6.986157 5.763824 4.687661 + 33 H 4.099842 5.101194 5.083216 4.102099 5.338497 + 34 H 2.157931 3.392059 3.847556 3.375763 6.463199 + 35 H 1.092237 2.161111 3.404553 3.858657 8.171872 + 36 H 2.164962 1.091193 2.153722 3.358620 8.075746 + 37 C 3.795127 2.529799 1.491791 2.421967 6.349526 + 38 H 7.208167 7.027173 5.850563 4.702060 1.099022 + 39 H 7.229017 7.039429 5.838842 4.673147 1.099473 + 40 H 8.107223 8.131533 7.043891 5.776845 1.096867 + 41 H 4.457210 3.297205 2.142185 2.678422 6.017594 + 42 H 4.397949 3.215087 2.139272 2.762772 6.126917 + 43 H 4.033471 2.648403 2.152573 3.346189 7.446066 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505261 0.000000 + 33 H 4.308483 2.496459 0.000000 + 34 H 6.129577 4.585261 2.096842 0.000000 + 35 H 8.393225 7.064876 4.587701 2.495557 0.000000 + 36 H 9.087754 8.396662 6.133330 4.308147 2.506221 + 37 C 8.079718 8.175787 6.464965 5.337825 4.687076 + 38 H 3.500189 5.340908 5.796902 6.720533 8.244585 + 39 H 3.539284 5.353070 5.787177 6.739122 8.276553 + 40 H 2.404698 4.737539 5.867301 7.231333 9.096429 + 41 H 7.923646 8.227742 6.701760 5.794904 5.392028 + 42 H 8.011034 8.304644 6.767247 5.794050 5.306480 + 43 H 9.134550 9.099284 7.231553 5.866605 4.739131 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.746995 0.000000 + 38 H 7.953888 6.085698 0.000000 + 39 H 7.972632 6.062429 1.757532 0.000000 + 40 H 9.131142 7.446335 1.788618 1.791989 0.000000 + 41 H 3.585898 1.100893 5.841191 5.555081 7.099278 + 42 H 3.453197 1.101233 5.681884 5.930556 7.210716 + 43 H 2.406758 1.097677 7.174894 7.138474 8.542778 + 41 42 43 + 41 H 0.000000 + 42 H 1.753707 0.000000 + 43 H 1.799605 1.788613 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1703309 0.1388728 0.1206127 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3601.3786026127 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3601.3068297397 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24465 LenP2D= 63658. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.009813 0.005443 -0.001763 + Rot= 1.000000 -0.000365 0.000619 -0.000421 Ang= -0.10 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5149 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + SCF Done: E(UPBE1PBE) = -5223.25855515 A.U. after 20 cycles + NFock= 20 Conv=0.76D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7801, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24465 LenP2D= 63658. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001511002 -0.000761904 0.000972728 + 2 6 0.002354792 -0.000295344 0.000568488 + 3 6 -0.000496397 0.001299949 -0.001317503 + 4 6 -0.000557195 0.000637538 -0.000823828 + 5 6 -0.001930529 0.000382453 -0.000531092 + 6 6 0.000775731 -0.001546288 0.001632581 + 7 1 -0.000056537 -0.000984651 0.001020797 + 8 1 -0.001291646 -0.000507154 0.000396348 + 9 6 0.001677869 -0.002636411 -0.001240738 + 10 1 -0.000030680 0.000061157 0.000773073 + 11 1 -0.000964243 0.002393625 0.001356663 + 12 1 -0.000537435 -0.000406339 -0.000154722 + 13 1 -0.000014542 0.000726406 -0.000788578 + 14 1 0.001380531 0.000460879 -0.000438420 + 15 53 -0.001846674 0.001068207 -0.001282547 + 16 35 0.000020452 0.000001412 -0.000007869 + 17 28 0.000017204 -0.000041921 -0.000006193 + 18 7 0.000017165 -0.000043193 -0.000007489 + 19 6 0.000084525 0.000175043 -0.000243348 + 20 6 0.000019669 -0.000004229 -0.000014219 + 21 6 -0.000066393 -0.000021441 0.000018137 + 22 6 -0.000045278 0.000029083 -0.000022606 + 23 6 -0.000022059 -0.000062340 0.000046369 + 24 6 0.000016275 -0.000014532 0.000013246 + 25 6 -0.000002661 0.000008437 0.000014025 + 26 6 -0.000022060 0.000035159 -0.000011157 + 27 6 0.000000014 0.000019296 -0.000039585 + 28 6 0.000003276 0.000011887 -0.000022518 + 29 7 0.000047913 0.000008382 0.000008243 + 30 6 0.000186001 0.000791830 -0.000572937 + 31 1 -0.000004084 -0.000031618 0.000011812 + 32 1 -0.000029125 0.000021681 0.000021363 + 33 1 0.000005365 0.000039061 -0.000002316 + 34 1 -0.000012588 -0.000000216 0.000008546 + 35 1 -0.000021820 0.000018142 -0.000015937 + 36 1 0.000007037 0.000015269 -0.000035226 + 37 6 0.000019299 0.000008049 -0.000037968 + 38 1 -0.000131932 0.000095676 0.001275649 + 39 1 0.000078806 -0.001210216 -0.000259344 + 40 1 -0.000214334 0.000229509 -0.000211349 + 41 1 0.000033056 0.000011022 -0.000017381 + 42 1 0.000028546 0.000002017 -0.000003300 + 43 1 0.000013691 0.000016626 -0.000029897 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002636411 RMS 0.000702977 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 73 Step number 1 out of a maximum of 40 + Point Number: 73 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27594 + NET REACTION COORDINATE UP TO THIS POINT = 20.09674 + # OF POINTS ALONG THE PATH = 73 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.822908 -1.215288 -2.033800 + 2 6 0 0.372428 -0.669745 -2.504856 + 3 6 0 1.580775 -1.103535 -1.973632 + 4 6 0 1.623793 -2.090287 -0.979774 + 5 6 0 0.408627 -2.604008 -0.514100 + 6 6 0 -0.814518 -2.174563 -1.020722 + 7 1 0 0.355289 0.087567 -3.287554 + 8 1 0 2.510229 -0.672486 -2.349639 + 9 6 0 2.935886 -2.605377 -0.463517 + 10 1 0 2.843820 -3.004687 0.556382 + 11 1 0 3.314155 -3.416244 -1.104720 + 12 1 0 3.697523 -1.813198 -0.453777 + 13 1 0 0.411040 -3.359530 0.273125 + 14 1 0 -1.741166 -2.580799 -0.618324 + 15 53 0 -2.633757 -0.593835 -2.889458 + 16 35 0 -3.003471 -1.877417 2.141999 + 17 28 0 -1.639495 -0.184864 1.424315 + 18 7 0 -1.696031 1.420344 0.274081 + 19 6 0 -2.811541 1.989571 -0.212412 + 20 6 0 -2.728608 3.023460 -1.148156 + 21 6 0 -1.482242 3.455160 -1.587409 + 22 6 0 -0.337510 2.862203 -1.067405 + 23 6 0 -0.481963 1.848210 -0.121923 + 24 6 0 0.652335 1.174200 0.540538 + 25 6 0 1.988798 1.511906 0.325580 + 26 6 0 2.969308 0.836839 1.040834 + 27 6 0 2.590503 -0.153602 1.941447 + 28 6 0 1.237330 -0.456769 2.105203 + 29 7 0 0.300480 0.207871 1.407925 + 30 6 0 -4.115678 1.461466 0.282769 + 31 1 0 -3.645433 3.470819 -1.534855 + 32 1 0 -1.401836 4.250883 -2.330905 + 33 1 0 0.651214 3.185664 -1.391849 + 34 1 0 2.258839 2.293418 -0.383931 + 35 1 0 4.023998 1.082466 0.898692 + 36 1 0 3.336499 -0.700309 2.520487 + 37 6 0 0.765477 -1.504995 3.055925 + 38 1 0 -4.190227 1.580068 1.377394 + 39 1 0 -4.182110 0.377043 0.086680 + 40 1 0 -4.963060 1.971555 -0.194487 + 41 1 0 0.080686 -2.203732 2.551298 + 42 1 0 0.177013 -1.047615 3.866622 + 43 1 0 1.605511 -2.057827 3.495907 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395829 0.000000 + 3 C 2.407032 1.389416 0.000000 + 4 C 2.804094 2.430993 1.401172 0.000000 + 5 C 2.398898 2.775931 2.399080 1.399068 0.000000 + 6 C 1.395208 2.424040 2.791517 2.440110 1.391823 + 7 H 2.158120 1.089235 2.155674 3.417309 3.865161 + 8 H 3.391783 2.143430 1.091361 2.161587 3.393628 + 9 C 4.304262 3.805923 2.524341 1.501141 2.527765 + 10 H 4.832793 4.575031 3.407438 2.164340 2.690101 + 11 H 4.777310 4.261150 3.017986 2.151999 3.074192 + 12 H 4.825793 4.070709 2.700779 2.157269 3.383173 + 13 H 3.382648 3.866990 3.392007 2.156734 1.091120 + 14 H 2.170574 3.417368 3.880008 3.419678 2.152443 + 15 I 2.097028 3.031638 4.342903 4.900305 4.351921 + 16 Br 4.757159 5.869278 6.209076 5.585906 4.384656 + 17 Ni 3.699615 4.440871 4.770759 4.478765 3.715443 + 18 N 3.610431 4.045922 4.707402 4.991784 4.609362 + 19 C 4.188464 4.739717 5.653463 6.075053 5.617959 + 20 C 4.731072 5.009673 6.023644 6.717303 6.473999 + 21 C 4.737834 4.614797 5.505719 6.385034 6.437460 + 22 C 4.218467 3.878780 4.497571 5.327433 5.544576 + 23 C 3.627194 3.570497 4.049260 4.547733 4.557323 + 24 C 3.809621 3.571122 3.517262 3.729873 3.930205 + 25 C 4.572740 3.922196 3.506193 3.848762 4.488068 + 26 C 5.295801 4.646020 3.844487 3.802806 4.562273 + 27 C 5.346133 4.995585 4.153284 3.635768 4.098144 + 28 C 4.685219 4.695323 4.144050 3.512096 3.486851 + 29 N 3.890097 4.010641 3.846280 3.568444 3.407717 + 30 C 4.834650 5.697018 6.642301 6.866622 6.134527 + 31 H 5.493194 5.850502 6.959202 7.681065 7.374338 + 32 H 5.504766 5.233627 6.139495 7.154748 7.319022 + 33 H 4.685458 4.022523 4.427164 5.380648 5.860853 + 34 H 4.952802 4.103316 3.811326 4.469360 5.236889 + 35 H 6.113238 5.290402 4.358691 4.399543 5.353222 + 36 H 6.189298 5.834443 4.841721 4.137297 4.626578 + 37 C 5.339682 5.636880 5.111000 4.167270 3.752366 + 38 H 5.548792 6.399324 7.192744 7.268464 6.498746 + 39 H 4.279741 5.343747 6.296653 6.397933 5.506583 + 40 H 5.538943 6.386055 7.446026 7.778294 7.063494 + 41 H 4.776675 5.291778 4.892411 3.855193 3.108766 + 42 H 5.986897 6.385664 6.006850 5.164097 4.654754 + 43 H 6.097930 6.281434 5.552219 4.475835 4.220308 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.409430 0.000000 + 8 H 3.882808 2.470046 0.000000 + 9 C 3.815967 4.678313 2.733991 0.000000 + 10 H 4.069374 5.525456 3.741043 1.099144 0.000000 + 11 H 4.312165 5.079010 3.118386 1.100788 1.774783 + 12 H 4.561856 4.776372 2.511013 1.098969 1.780133 + 13 H 2.140135 4.956210 4.301824 2.736098 2.474787 + 14 H 1.088866 4.317418 4.971264 4.679677 4.752022 + 15 I 3.049673 3.091470 5.172831 6.399407 6.905785 + 16 Br 3.857800 6.680006 7.213013 6.526453 6.162445 + 17 Ni 3.258482 5.123973 5.630339 5.509710 5.367013 + 18 N 3.921344 4.320816 5.381121 6.181030 6.345931 + 19 C 4.688441 4.806551 6.322620 7.362711 7.583981 + 20 C 5.540707 4.765177 6.522959 8.014925 8.384269 + 21 C 5.697436 4.196152 5.792951 7.583739 8.064755 + 22 C 5.059519 3.620447 4.716754 6.401111 6.868620 + 23 C 4.135352 3.717805 4.502204 5.624305 5.922122 + 24 C 3.975350 3.990400 3.900659 4.528568 4.718681 + 25 C 4.822983 4.213292 3.492886 4.297868 4.602602 + 26 C 5.256985 5.111697 3.739536 3.756733 3.873985 + 27 C 4.944987 5.691818 4.323090 3.451715 3.179820 + 28 C 4.114888 5.491459 4.638149 3.754987 3.386966 + 29 N 3.580159 4.697340 4.447169 4.285093 4.185001 + 30 C 5.081089 5.884247 7.442175 8.174393 8.273815 + 31 H 6.336304 5.524864 7.464785 9.021179 9.402970 + 32 H 6.583911 4.619076 6.288415 8.325339 8.888493 + 33 H 5.569393 3.644101 4.388464 6.294257 6.850078 + 34 H 5.460208 4.113429 3.567042 4.946000 5.412606 + 35 H 6.140328 5.654547 3.990365 4.079190 4.267882 + 36 H 5.651949 6.575842 4.939800 3.562871 3.067669 + 37 C 4.423094 6.553185 5.740850 4.278783 3.579986 + 38 H 5.589600 6.682142 7.991301 8.466899 8.436342 + 39 H 4.367804 5.661911 7.198927 7.737144 7.811556 + 40 H 5.923121 6.434385 8.214966 9.133127 9.288389 + 41 H 3.682603 6.278348 5.680367 4.171641 3.500875 + 42 H 5.112659 7.245872 6.650303 5.365455 4.679710 + 43 H 5.125437 7.223649 6.075203 4.212688 3.327275 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.772133 0.000000 + 13 H 3.213993 3.704119 0.000000 + 14 H 5.146924 5.495055 2.456236 0.000000 + 15 I 6.821212 6.892351 5.188620 3.146870 0.000000 + 16 Br 7.267845 7.186480 4.165121 3.115693 5.205749 + 17 Ni 6.432456 5.887484 3.950752 3.150114 4.445723 + 18 N 7.098989 6.330561 5.223691 4.099703 3.865776 + 19 C 8.218467 7.542362 6.263677 4.711554 3.724536 + 20 C 8.831006 8.072831 7.253964 5.715197 4.015714 + 21 C 8.393724 7.474670 7.313420 6.118739 4.406323 + 22 C 7.263260 6.206240 6.408378 5.638988 4.531757 + 23 C 6.564364 5.566340 5.298497 4.631212 4.272359 + 24 C 5.555568 4.380226 4.548015 4.601285 5.068454 + 25 C 5.299905 3.818830 5.120836 5.617279 6.011541 + 26 C 4.776090 3.128396 4.974297 6.051580 6.992021 + 27 C 4.521906 3.117186 4.220347 5.586328 7.129119 + 28 C 4.834801 3.800109 3.530622 4.560761 6.320659 + 29 N 5.341333 4.369275 3.745176 4.006330 5.264976 + 30 C 8.995533 8.503649 6.613114 4.773907 4.059973 + 31 H 9.800639 9.110904 8.147234 6.410018 4.402255 + 32 H 9.084544 8.142491 8.245355 7.051238 5.030000 + 33 H 7.124527 5.928626 6.757913 6.290780 5.226709 + 34 H 5.850937 4.351895 5.983469 6.309751 6.208976 + 35 H 4.975533 3.212574 5.759873 6.996997 7.841286 + 36 H 4.529782 3.196108 4.547571 6.258678 8.057468 + 37 C 5.240191 4.583655 3.362872 4.576103 6.908877 + 38 H 9.350924 8.779752 6.840373 5.224328 5.035323 + 39 H 8.485426 8.196210 5.923999 3.899239 3.492477 + 40 H 9.918124 9.455014 7.584199 5.593225 4.389732 + 41 H 5.029112 4.718527 2.575864 3.675299 6.289816 + 42 H 6.337690 5.625474 4.279363 5.113199 7.331505 + 43 H 5.092202 4.476199 3.675257 5.329225 7.803047 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.289156 0.000000 + 18 N 4.009207 1.975583 0.000000 + 19 C 4.531411 2.963230 1.343524 0.000000 + 20 C 5.909253 4.254071 2.378856 1.396933 0.000000 + 21 C 6.682740 4.727049 2.766104 2.409483 1.390229 + 22 C 6.314398 4.145896 2.392514 2.759226 2.397889 + 23 C 5.036233 2.804304 1.346792 2.335617 2.735285 + 24 C 5.024138 2.807241 2.376217 3.637334 4.207401 + 25 C 6.301559 4.153404 3.686326 4.853952 5.168231 + 26 C 6.652355 4.736243 4.763798 6.026411 6.483767 + 27 C 5.856987 4.261606 4.861254 6.197933 6.923317 + 28 C 4.472581 2.968782 3.934611 5.267758 6.198790 + 29 N 3.975346 1.979397 2.596487 3.935050 4.861734 + 30 C 3.980187 3.185124 2.420012 1.491601 2.532061 + 31 H 6.521886 5.113168 3.358104 2.153677 1.090979 + 32 H 7.754235 5.816701 3.858037 3.404234 2.160043 + 33 H 7.174928 4.953644 3.376572 3.848686 3.392476 + 34 H 7.174126 4.960710 4.103198 5.082371 5.098198 + 35 H 7.726062 5.827312 5.763942 6.984410 7.318110 + 36 H 6.459416 5.121308 5.905072 7.245867 8.006930 + 37 C 3.896014 3.191988 4.728138 5.974033 7.098579 + 38 H 3.734597 3.102164 2.732001 2.143817 3.255474 + 39 H 3.270492 2.927438 2.702625 2.137326 3.262056 + 40 H 4.910575 4.279807 3.346172 2.151669 2.647407 + 41 H 3.128264 2.881830 4.634260 5.795417 6.992970 + 42 H 3.711923 3.163686 4.743993 5.898684 7.082675 + 43 H 4.807112 4.281302 5.777371 7.045808 8.134580 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390112 0.000000 + 23 C 2.393846 1.393911 0.000000 + 24 C 3.779862 2.532712 1.476406 0.000000 + 25 C 4.414055 3.029095 2.533381 1.395129 0.000000 + 26 C 5.794787 4.413821 3.779701 2.394258 1.388778 + 27 C 6.485618 5.169288 4.207706 2.735343 2.397289 + 28 C 6.027823 4.853982 3.637167 2.334621 2.758160 + 29 N 4.763928 3.685074 2.375576 1.345346 2.392154 + 30 C 3.795704 4.249657 3.676579 4.783609 6.104835 + 31 H 2.163887 3.395773 3.825805 5.296463 6.248449 + 32 H 1.091982 2.158160 3.390960 4.683031 5.104440 + 33 H 2.159284 1.089709 2.164622 2.789284 2.745935 + 34 H 4.098010 2.744391 2.789059 2.165212 1.089536 + 35 H 6.490690 5.104484 4.683129 3.391872 2.157525 + 36 H 7.573837 6.250025 5.296974 3.826058 3.395264 + 37 C 7.156531 6.106624 4.785269 3.676691 4.248881 + 38 H 4.431615 4.739656 4.008874 4.931072 6.268278 + 39 H 4.423423 4.721110 3.987346 4.920701 6.278940 + 40 H 4.032048 4.790715 4.483381 5.719152 6.986421 + 41 H 7.182945 6.239680 4.886810 3.972451 4.732936 + 42 H 7.264611 6.316332 4.972780 4.028056 4.729979 + 43 H 8.109707 6.986118 5.718685 4.482047 4.789664 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391248 0.000000 + 28 C 2.409574 1.396353 0.000000 + 29 N 2.766406 2.378974 1.343738 0.000000 + 30 C 7.152751 7.094542 5.971230 4.726513 0.000000 + 31 H 7.571448 8.006747 7.246885 5.905676 2.749979 + 32 H 6.490857 7.320605 6.986146 5.763911 4.687971 + 33 H 4.099815 5.101216 5.083328 4.102316 5.338583 + 34 H 2.157856 3.391945 3.847440 3.375711 6.463056 + 35 H 1.092204 2.161044 3.404473 3.858604 8.171740 + 36 H 2.164954 1.091186 2.153668 3.358571 8.075618 + 37 C 3.794950 2.529632 1.491742 2.421990 6.349485 + 38 H 7.205873 7.021543 5.842670 4.695775 1.103552 + 39 H 7.229425 7.042018 5.842945 4.676314 1.104010 + 40 H 8.107777 8.132332 7.044868 5.777815 1.098189 + 41 H 4.457657 3.297594 2.142126 2.677955 6.015761 + 42 H 4.396949 3.214108 2.139152 2.763455 6.129167 + 43 H 4.033164 2.648136 2.152441 3.346067 7.445917 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505179 0.000000 + 33 H 4.308474 2.496304 0.000000 + 34 H 6.129545 4.585076 2.096773 0.000000 + 35 H 8.393244 7.064619 4.587558 2.495458 0.000000 + 36 H 9.087986 8.396555 6.133345 4.308062 2.506225 + 37 C 8.080230 8.175898 6.465139 5.337666 4.686850 + 38 H 3.514674 5.353490 5.803981 6.723212 8.243195 + 39 H 3.533956 5.346145 5.782337 6.736452 8.276303 + 40 H 2.404270 4.737291 5.867521 7.231549 9.096852 + 41 H 7.923455 8.227748 6.702201 5.795194 5.392579 + 42 H 8.012696 8.305191 6.767351 5.793419 5.305201 + 43 H 9.134928 9.099214 7.231531 5.866286 4.738781 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.746701 0.000000 + 38 H 7.947226 6.074050 0.000000 + 39 H 7.975812 6.069357 1.764448 0.000000 + 40 H 9.131956 7.447665 1.794810 1.797611 0.000000 + 41 H 3.586300 1.100827 5.825453 5.559332 7.100122 + 42 H 3.451819 1.101234 5.672192 5.943027 7.213068 + 43 H 2.406370 1.097663 7.163307 7.144786 8.544065 + 41 42 43 + 41 H 0.000000 + 42 H 1.753843 0.000000 + 43 H 1.799629 1.788453 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1703637 0.1383223 0.1202007 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3599.8549491817 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3599.7831683731 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24470 LenP2D= 63669. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.23D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.010418 0.013860 -0.009194 + Rot= 0.999997 -0.002059 0.001264 0.000401 Ang= -0.28 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25856511 A.U. after 21 cycles + NFock= 21 Conv=0.65D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5149 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7801, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24470 LenP2D= 63669. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001833442 0.000991513 -0.001254111 + 2 6 -0.003324067 -0.000118130 -0.000242646 + 3 6 0.000186380 -0.002119067 0.002062498 + 4 6 0.000022368 0.000055813 0.000177088 + 5 6 0.002630661 0.000138033 -0.000003465 + 6 6 -0.000569811 0.002409515 -0.002510784 + 7 1 0.000247261 0.001165094 -0.001128022 + 8 1 0.001520906 0.000429835 -0.000270314 + 9 6 -0.001013438 0.001413592 0.000079500 + 10 1 -0.000260570 -0.000107719 0.000013593 + 11 1 0.000487541 -0.001221501 -0.000525671 + 12 1 0.000486525 0.000101592 0.000173520 + 13 1 -0.000251550 -0.001158571 0.001115066 + 14 1 -0.001591210 -0.000472869 0.000347749 + 15 53 0.003235797 -0.001607477 0.002125439 + 16 35 0.000021383 -0.000027629 0.000003054 + 17 28 -0.000000079 0.000010361 0.000001398 + 18 7 -0.000040640 0.000018233 0.000017707 + 19 6 -0.000103651 -0.000318518 0.000390488 + 20 6 -0.000070521 0.000108864 -0.000028613 + 21 6 0.000064014 0.000065068 -0.000015817 + 22 6 0.000013072 0.000064540 -0.000038232 + 23 6 0.000016137 0.000011936 -0.000000355 + 24 6 0.000000644 0.000020857 -0.000007237 + 25 6 -0.000010272 0.000016712 -0.000012492 + 26 6 0.000005317 0.000000783 -0.000019381 + 27 6 0.000013221 0.000031203 -0.000016772 + 28 6 0.000002876 0.000010271 -0.000016587 + 29 7 0.000005576 -0.000008337 -0.000020490 + 30 6 -0.000285870 -0.001212372 0.000872210 + 31 1 -0.000024879 0.000030113 0.000015986 + 32 1 -0.000010526 0.000034053 -0.000020401 + 33 1 -0.000035047 0.000014104 -0.000007988 + 34 1 -0.000011474 0.000023045 0.000001818 + 35 1 0.000001026 0.000028330 -0.000016524 + 36 1 0.000011396 0.000024362 -0.000027674 + 37 6 0.000037143 0.000008392 -0.000036173 + 38 1 0.000196150 -0.000143718 -0.001772714 + 39 1 -0.000135691 0.001634776 0.000344950 + 40 1 0.000323455 -0.000335181 0.000313670 + 41 1 0.000010618 -0.000008683 -0.000024915 + 42 1 0.000010762 -0.000001741 -0.000010697 + 43 1 0.000022514 0.000000521 -0.000027659 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003324067 RMS 0.000825647 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 74 Step number 1 out of a maximum of 40 + Point Number: 74 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27198 + NET REACTION COORDINATE UP TO THIS POINT = 20.36871 + # OF POINTS ALONG THE PATH = 74 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.815216 -1.203567 -2.044089 + 2 6 0 0.384782 -0.664326 -2.504618 + 3 6 0 1.587384 -1.114413 -1.957766 + 4 6 0 1.618517 -2.102638 -0.967167 + 5 6 0 0.398147 -2.612146 -0.513883 + 6 6 0 -0.817657 -2.165944 -1.035940 + 7 1 0 0.387843 0.100748 -3.286844 + 8 1 0 2.530707 -0.689252 -2.320545 + 9 6 0 2.922941 -2.625562 -0.441656 + 10 1 0 2.815680 -3.029366 0.575986 + 11 1 0 3.303814 -3.440630 -1.080378 + 12 1 0 3.693224 -1.840371 -0.420382 + 13 1 0 0.379344 -3.376743 0.272015 + 14 1 0 -1.756962 -2.568500 -0.646558 + 15 53 0 -2.612839 -0.595634 -2.877393 + 16 35 0 -2.992811 -1.883128 2.139657 + 17 28 0 -1.633469 -0.187865 1.418811 + 18 7 0 -1.696951 1.419254 0.271664 + 19 6 0 -2.815284 1.985839 -0.210994 + 20 6 0 -2.737474 3.026581 -1.140894 + 21 6 0 -1.493248 3.465481 -1.580144 + 22 6 0 -0.345583 2.873465 -1.065221 + 23 6 0 -0.484945 1.854131 -0.124118 + 24 6 0 0.652624 1.181735 0.534331 + 25 6 0 1.987623 1.524252 0.318092 + 26 6 0 2.971474 0.849762 1.029349 + 27 6 0 2.597249 -0.144201 1.927979 + 28 6 0 1.245245 -0.451800 2.093445 + 29 7 0 0.305210 0.211664 1.399459 + 30 6 0 -4.116886 1.451956 0.283305 + 31 1 0 -3.656515 3.473333 -1.523426 + 32 1 0 -1.416768 4.265503 -2.319902 + 33 1 0 0.641495 3.201934 -1.390033 + 34 1 0 2.254037 2.308750 -0.389536 + 35 1 0 4.025184 1.098738 0.885728 + 36 1 0 3.345909 -0.690504 2.503948 + 37 6 0 0.778148 -1.503426 3.042708 + 38 1 0 -4.187744 1.568398 1.374471 + 39 1 0 -4.185613 0.372217 0.085563 + 40 1 0 -4.965462 1.963243 -0.188562 + 41 1 0 0.092630 -2.201693 2.538427 + 42 1 0 0.191765 -1.049083 3.856685 + 43 1 0 1.620450 -2.056191 3.478427 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.393866 0.000000 + 3 C 2.405803 1.395664 0.000000 + 4 C 2.809118 2.440204 1.399587 0.000000 + 5 C 2.407877 2.785176 2.396307 1.397987 0.000000 + 6 C 1.393750 2.420275 2.782033 2.437967 1.396359 + 7 H 2.166340 1.094178 2.163785 3.427881 3.879331 + 8 H 3.396491 2.153950 1.096462 2.159023 3.392545 + 9 C 4.308558 3.813726 2.523067 1.500377 2.525862 + 10 H 4.835467 4.581790 3.405239 2.161792 2.684465 + 11 H 4.785352 4.272829 3.021130 2.154823 3.074118 + 12 H 4.834042 4.083246 2.706496 2.161519 3.385544 + 13 H 3.393229 3.881614 3.398444 2.166672 1.096630 + 14 H 2.168645 3.415455 3.875344 3.422525 2.159630 + 15 I 2.072542 3.021492 4.330903 4.881025 4.326492 + 16 Br 4.765234 5.870511 6.193382 5.564610 4.367074 + 17 Ni 3.700387 4.437752 4.757484 4.464825 3.706738 + 18 N 3.608235 4.047550 4.709213 4.993070 4.610716 + 19 C 4.187221 4.745999 5.660942 6.078325 5.617770 + 20 C 4.733391 5.023049 6.043137 6.731547 6.482322 + 21 C 4.740779 4.630006 5.532479 6.408024 6.453824 + 22 C 4.219115 3.888607 4.520638 5.350599 5.563186 + 23 C 3.625587 3.572930 4.058209 4.559748 4.569397 + 24 C 3.806897 3.565794 3.515198 3.738255 3.944242 + 25 C 4.569114 3.914928 3.507459 3.865548 4.508703 + 26 C 5.291616 4.633828 3.833607 3.812248 4.581308 + 27 C 5.342705 4.981310 4.130393 3.629774 4.109683 + 28 C 4.682930 4.682707 4.119274 3.497419 3.490390 + 29 N 3.887963 4.001937 3.830588 3.561136 3.412245 + 30 C 4.834211 5.702296 6.644347 6.862483 6.126822 + 31 H 5.497042 5.866434 6.981013 7.695898 7.381905 + 32 H 5.508962 5.251944 6.172485 7.183040 7.338779 + 33 H 4.685962 4.031894 4.455096 5.410349 5.884759 + 34 H 4.949165 4.099618 3.823848 4.494206 5.260704 + 35 H 6.108511 5.277819 4.350444 4.412944 5.374474 + 36 H 6.185696 5.818478 4.814457 4.126335 4.635656 + 37 C 5.338935 5.624202 5.080446 4.140576 3.744729 + 38 H 5.544753 6.398467 7.187029 7.257578 6.486388 + 39 H 4.286968 5.354622 6.301806 6.396959 5.502419 + 40 H 5.540416 6.394790 7.452640 7.777300 7.057500 + 41 H 4.777017 5.280261 4.861298 3.824570 3.094900 + 42 H 5.988072 6.375850 5.979954 5.139566 4.646248 + 43 H 6.095705 6.265859 5.517267 4.445837 4.212084 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.414336 0.000000 + 8 H 3.878450 2.479859 0.000000 + 9 C 3.815297 4.685571 2.726420 0.000000 + 10 H 4.067548 5.532943 3.734600 1.100072 0.000000 + 11 H 4.314316 5.090455 3.115411 1.103343 1.775093 + 12 H 4.564313 4.786448 2.507416 1.100142 1.782285 + 13 H 2.146996 4.975791 4.309564 2.746541 2.479678 + 14 H 1.093601 4.323908 4.971711 4.684734 4.755635 + 15 I 3.013221 3.107522 5.174448 6.379520 6.878786 + 16 Br 3.859494 6.694139 7.199167 6.496961 6.123520 + 17 Ni 3.256401 5.129540 5.619122 5.492228 5.345971 + 18 N 3.916201 4.329873 5.388733 6.181647 6.344026 + 19 C 4.680636 4.824359 6.339238 7.365151 7.581515 + 20 C 5.537059 4.788863 6.553833 8.029691 8.394027 + 21 C 5.697853 4.215775 5.831142 7.609184 8.086952 + 22 C 5.061557 3.627876 4.747825 6.427393 6.894241 + 23 C 4.135592 3.720073 4.515224 5.637567 5.935723 + 24 C 3.979250 3.979952 3.895909 4.538987 4.734334 + 25 C 4.829135 4.192997 3.486681 4.321225 4.635474 + 26 C 5.264733 5.085833 3.712766 3.774134 3.908637 + 27 C 4.953165 5.668849 4.283861 3.446505 3.193709 + 28 C 4.121517 5.476126 4.603488 3.737197 3.378283 + 29 N 3.583995 4.688343 4.427518 4.276923 4.181488 + 30 C 5.070948 5.904601 7.453543 8.167673 8.260047 + 31 H 6.332314 5.553450 7.499616 9.036370 9.411798 + 32 H 6.585666 4.640774 6.334995 8.357491 8.917112 + 33 H 5.573924 3.644117 4.424512 6.329623 6.886321 + 34 H 5.465897 4.092963 3.576781 4.979717 5.453729 + 35 H 6.148502 5.624642 3.963655 4.104546 4.312781 + 36 H 5.660655 6.550535 4.892881 3.549639 3.077085 + 37 C 4.429548 6.541325 5.700774 4.242654 3.544678 + 38 H 5.577892 6.694613 7.992979 8.452778 8.415757 + 39 H 4.363847 5.688877 7.212838 7.732799 7.799320 + 40 H 5.913757 6.459575 8.232474 9.129517 9.276683 + 41 H 3.688632 6.270739 5.642811 4.131733 3.457053 + 42 H 5.118993 7.238132 6.615005 5.331073 4.644290 + 43 H 5.131854 7.206983 6.027037 4.169859 3.286306 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.774278 0.000000 + 13 H 3.222665 3.717748 0.000000 + 14 H 5.153665 5.503258 2.461876 0.000000 + 15 I 6.806618 6.881330 5.158149 3.098605 0.000000 + 16 Br 7.241680 7.159517 4.134054 3.124108 5.193535 + 17 Ni 6.418971 5.872568 3.941510 3.154112 4.425246 + 18 N 7.103108 6.337039 5.226145 4.092544 3.849050 + 19 C 8.224704 7.552774 6.260689 4.695931 3.716809 + 20 C 8.850177 8.096927 7.260401 5.701816 4.018881 + 21 C 8.423535 7.509767 7.331653 6.111470 4.407833 + 22 C 7.292882 6.240835 6.432638 5.637575 4.523170 + 23 C 6.580548 5.585177 5.316574 4.631483 4.255561 + 24 C 5.567976 4.392021 4.574191 4.611384 5.046003 + 25 C 5.323357 3.843840 5.158337 5.630549 5.989098 + 26 C 4.792585 3.139978 5.015580 6.070526 6.966804 + 27 C 4.518395 3.097250 4.255661 5.609333 7.102141 + 28 C 4.821199 3.773600 3.552842 4.582715 6.294023 + 29 N 5.336710 4.359049 3.762087 4.020951 5.240057 + 30 C 8.992431 8.504846 6.597920 4.753730 4.055218 + 31 H 9.820660 9.136236 8.150786 6.393821 4.413500 + 32 H 9.121666 8.185468 8.267284 7.044105 5.037066 + 33 H 7.162925 5.973116 6.790444 6.293113 5.217706 + 34 H 5.885123 4.391744 6.023036 6.319948 6.189617 + 35 H 4.999181 3.233340 5.805061 7.016392 7.816350 + 36 H 4.518004 3.161413 4.582348 6.284254 8.029602 + 37 C 5.208798 4.539184 3.368249 4.601287 6.882621 + 38 H 9.340240 8.772164 6.821153 5.206456 5.024112 + 39 H 8.484618 8.199244 5.910017 3.883576 3.491340 + 40 H 9.918573 9.460129 7.569315 5.571438 4.394598 + 41 H 4.994238 4.674332 2.568963 3.701306 6.263393 + 42 H 6.307054 5.583874 4.278206 5.136668 7.308845 + 43 H 5.053028 4.420824 3.683108 5.355826 7.774986 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.289399 0.000000 + 18 N 4.009286 1.975552 0.000000 + 19 C 4.530560 2.962758 1.343371 0.000000 + 20 C 5.910368 4.254829 2.379392 1.397824 0.000000 + 21 C 6.685300 4.728671 2.767262 2.410746 1.390566 + 22 C 6.316980 4.147385 2.393363 2.759893 2.397981 + 23 C 5.037973 2.805260 1.347116 2.335674 2.735390 + 24 C 5.025898 2.807904 2.376112 3.637097 4.207445 + 25 C 6.303417 4.153942 3.686362 4.853959 5.168382 + 26 C 6.653883 4.736438 4.763674 6.026250 6.483870 + 27 C 5.858109 4.261470 4.860856 6.197401 6.923229 + 28 C 4.473472 2.968465 3.933985 5.266917 6.198558 + 29 N 3.976555 1.979513 2.595928 3.934302 4.861591 + 30 C 3.978991 3.185239 2.420184 1.491151 2.531909 + 31 H 6.523063 5.114083 3.358792 2.154713 1.091126 + 32 H 7.757399 5.818712 3.859515 3.405908 2.160846 + 33 H 7.178075 4.955381 3.377502 3.849461 3.392677 + 34 H 7.176216 4.961442 4.103498 5.082732 5.098529 + 35 H 7.727621 5.827510 5.763908 6.984394 7.318287 + 36 H 6.460219 5.120974 5.904626 7.245276 8.006818 + 37 C 3.896127 3.191182 4.727246 5.972797 7.098104 + 38 H 3.731810 3.100121 2.728090 2.138130 3.249098 + 39 H 3.275464 2.933374 2.706355 2.137644 3.262966 + 40 H 4.909839 4.279379 3.345279 2.150413 2.646044 + 41 H 3.127371 2.878970 4.631638 5.792297 6.991548 + 42 H 3.712862 3.164871 4.744713 5.899076 7.082885 + 43 H 4.806707 4.280263 5.776434 7.044542 8.134138 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390239 0.000000 + 23 C 2.394397 1.394324 0.000000 + 24 C 3.780379 2.533166 1.476392 0.000000 + 25 C 4.414537 3.029485 2.533370 1.395099 0.000000 + 26 C 5.795272 4.414234 3.779692 2.394225 1.388807 + 27 C 6.486054 5.169701 4.207654 2.735311 2.397314 + 28 C 6.028241 4.854409 3.637095 2.334625 2.758222 + 29 N 4.764432 3.685561 2.375569 1.345429 2.392228 + 30 C 3.796078 4.249934 3.676783 4.783749 6.105037 + 31 H 2.164025 3.395889 3.826060 5.296646 6.248712 + 32 H 1.092303 2.158571 3.391825 4.683871 5.105228 + 33 H 2.159335 1.089825 2.165175 2.790073 2.746702 + 34 H 4.098502 2.744718 2.789112 2.165229 1.089565 + 35 H 6.491155 5.104847 4.683127 3.391834 2.157528 + 36 H 7.574263 6.250437 5.296918 3.826024 3.395299 + 37 C 7.156818 6.106966 4.785121 3.676657 4.248905 + 38 H 4.425944 4.734712 4.004764 4.927931 6.265226 + 39 H 4.426250 4.725080 3.991864 4.925977 6.284115 + 40 H 4.031066 4.789605 4.482308 5.718060 6.985328 + 41 H 7.182932 6.239836 4.885944 3.972101 4.733240 + 42 H 7.264962 6.316667 4.973266 4.028272 4.729566 + 43 H 8.110063 6.986525 5.718535 4.482026 4.789792 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391238 0.000000 + 28 C 2.409612 1.396392 0.000000 + 29 N 2.766426 2.378953 1.343677 0.000000 + 30 C 7.152906 7.094524 5.971042 4.726421 0.000000 + 31 H 7.571659 8.006766 7.246770 5.905676 2.749943 + 32 H 6.491643 7.321360 6.986908 5.764760 4.688643 + 33 H 4.100600 5.102038 5.084182 4.103178 5.338978 + 34 H 2.157915 3.391996 3.847531 3.375826 6.463395 + 35 H 1.092210 2.161060 3.404528 3.858630 8.171963 + 36 H 2.164963 1.091183 2.153667 3.358520 8.075562 + 37 C 3.794968 2.529672 1.491709 2.421874 6.349012 + 38 H 7.203468 7.019651 5.840847 4.693399 1.099646 + 39 H 7.234824 7.047581 5.848488 4.681837 1.099846 + 40 H 8.106669 8.131153 7.043640 5.776661 1.097339 + 41 H 4.458300 3.298339 2.142115 2.677076 6.012882 + 42 H 4.396159 3.213264 2.139060 2.764112 6.130963 + 43 H 4.033337 2.648345 2.152446 3.345913 7.445329 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505668 0.000000 + 33 H 4.308636 2.496454 0.000000 + 34 H 6.129974 4.585848 2.097394 0.000000 + 35 H 8.393523 7.065360 4.588233 2.495475 0.000000 + 36 H 9.087971 8.397299 6.134169 4.308128 2.506280 + 37 C 8.079849 8.176539 6.465933 5.337718 4.686903 + 38 H 3.508388 5.347997 5.799352 6.719850 8.240852 + 39 H 3.533513 5.348873 5.786680 6.741289 8.281624 + 40 H 2.403243 4.736691 5.866503 7.230555 9.095778 + 41 H 7.922163 8.228382 6.703227 5.795581 5.393444 + 42 H 8.012933 8.305566 6.767677 5.792961 5.304226 + 43 H 9.134579 9.099952 7.232437 5.866454 4.739030 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.746725 0.000000 + 38 H 7.945709 6.072826 0.000000 + 39 H 7.981340 6.074675 1.758447 0.000000 + 40 H 9.130765 7.446338 1.789921 1.792950 0.000000 + 41 H 3.587298 1.100823 5.821511 5.562817 7.097003 + 42 H 3.450666 1.101286 5.673861 5.950033 7.213537 + 43 H 2.406640 1.097667 7.162360 7.149760 8.542651 + 41 42 43 + 41 H 0.000000 + 42 H 1.753893 0.000000 + 43 H 1.799724 1.788431 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1703979 0.1387747 0.1208531 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3602.4557503552 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3602.3839216366 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24478 LenP2D= 63684. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.010551 0.001337 0.002246 + Rot= 1.000000 -0.000060 0.000145 -0.000626 Ang= -0.07 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5149 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25863816 A.U. after 21 cycles + NFock= 21 Conv=0.52D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7802, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24478 LenP2D= 63684. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001910867 -0.000913682 0.001139712 + 2 6 0.003533819 0.000365348 0.000052710 + 3 6 0.000236231 0.002231766 -0.002021830 + 4 6 0.000112278 -0.000547324 0.000442972 + 5 6 -0.002818662 -0.000600675 0.000395819 + 6 6 0.000450332 -0.002401779 0.002408960 + 7 1 -0.000184624 -0.001361590 0.001310545 + 8 1 -0.001724486 -0.000542189 0.000401921 + 9 6 0.000416575 -0.000174191 0.000178367 + 10 1 0.000019843 0.000246759 -0.000395640 + 11 1 -0.000203385 0.000057653 0.000187863 + 12 1 -0.000340367 -0.000245406 0.000074405 + 13 1 0.000299661 0.001654039 -0.001587947 + 14 1 0.001445819 0.000526545 -0.000447689 + 15 53 -0.003179143 0.001568801 -0.002012748 + 16 35 0.000028855 0.000011383 -0.000014493 + 17 28 0.000032914 -0.000012926 -0.000044133 + 18 7 0.000092377 0.000086803 -0.000135181 + 19 6 0.000157813 0.000406569 -0.000376387 + 20 6 0.000098626 -0.000241688 0.000147150 + 21 6 -0.000142119 -0.000078553 0.000075610 + 22 6 -0.000058430 -0.000150824 0.000137089 + 23 6 -0.000091705 0.000127339 -0.000106650 + 24 6 -0.000023161 -0.000008206 -0.000005238 + 25 6 0.000001703 0.000010496 -0.000012319 + 26 6 -0.000001306 0.000011155 -0.000000721 + 27 6 0.000012616 0.000032681 -0.000023945 + 28 6 0.000029428 0.000024703 -0.000022246 + 29 7 0.000022323 0.000037780 -0.000038634 + 30 6 -0.000033082 0.000998475 -0.000423508 + 31 1 0.000029422 -0.000064728 0.000057764 + 32 1 -0.000052471 -0.000111737 0.000158669 + 33 1 -0.000085934 -0.000023755 0.000060230 + 34 1 -0.000017073 0.000002371 0.000007380 + 35 1 -0.000002752 0.000029123 -0.000011197 + 36 1 0.000009544 0.000033205 -0.000021586 + 37 6 0.000025925 0.000004750 -0.000012006 + 38 1 -0.000091162 -0.000000600 0.000817253 + 39 1 0.000078714 -0.000950787 -0.000230962 + 40 1 -0.000080450 -0.000023246 -0.000024828 + 41 1 0.000032135 0.000000973 -0.000026349 + 42 1 0.000026950 -0.000014039 -0.000027741 + 43 1 0.000025541 -0.000000793 -0.000030442 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003533819 RMS 0.000807134 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 75 Step number 1 out of a maximum of 40 + Point Number: 75 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26754 + NET REACTION COORDINATE UP TO THIS POINT = 20.63625 + # OF POINTS ALONG THE PATH = 75 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.804253 -1.200779 -2.046212 + 2 6 0 0.405747 -0.665868 -2.492329 + 3 6 0 1.599696 -1.119128 -1.942161 + 4 6 0 1.612733 -2.114418 -0.955051 + 5 6 0 0.383003 -2.618195 -0.515707 + 6 6 0 -0.825573 -2.169145 -1.041189 + 7 1 0 0.411601 0.097028 -3.269673 + 8 1 0 2.540594 -0.696765 -2.298695 + 9 6 0 2.908850 -2.649960 -0.419913 + 10 1 0 2.789423 -3.051798 0.597246 + 11 1 0 3.286423 -3.471400 -1.054847 + 12 1 0 3.685644 -1.871615 -0.392907 + 13 1 0 0.364020 -3.378295 0.264815 + 14 1 0 -1.765995 -2.567068 -0.659601 + 15 53 0 -2.595364 -0.553930 -2.915702 + 16 35 0 -2.980746 -1.890534 2.135361 + 17 28 0 -1.627606 -0.190615 1.412985 + 18 7 0 -1.698873 1.420062 0.270694 + 19 6 0 -2.819524 1.985319 -0.208221 + 20 6 0 -2.746201 3.028430 -1.134473 + 21 6 0 -1.504263 3.472598 -1.573545 + 22 6 0 -0.354117 2.882433 -1.062584 + 23 6 0 -0.488949 1.859773 -0.125281 + 24 6 0 0.652247 1.188994 0.528697 + 25 6 0 1.985710 1.536773 0.310836 + 26 6 0 2.973398 0.863869 1.018372 + 27 6 0 2.604308 -0.133584 1.915276 + 28 6 0 1.253671 -0.446823 2.082017 + 29 7 0 0.309888 0.214998 1.391417 + 30 6 0 -4.118999 1.446239 0.285877 + 31 1 0 -3.667203 3.473449 -1.513850 + 32 1 0 -1.431274 4.275661 -2.309873 + 33 1 0 0.631391 3.215340 -1.387017 + 34 1 0 2.248118 2.324121 -0.395145 + 35 1 0 4.025988 1.117005 0.873376 + 36 1 0 3.355909 -0.678487 2.488753 + 37 6 0 0.792206 -1.503058 3.029016 + 38 1 0 -4.191287 1.564569 1.375435 + 39 1 0 -4.180841 0.365847 0.090740 + 40 1 0 -4.970628 1.948769 -0.187548 + 41 1 0 0.107593 -2.201605 2.524100 + 42 1 0 0.206333 -1.053293 3.845804 + 43 1 0 1.637202 -2.054916 3.460709 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396156 0.000000 + 3 C 2.407585 1.390555 0.000000 + 4 C 2.804852 2.432764 1.401842 0.000000 + 5 C 2.400228 2.778334 2.400483 1.399661 0.000000 + 6 C 1.395801 2.425242 2.792171 2.440441 1.392277 + 7 H 2.158578 1.089178 2.157057 3.419166 3.867504 + 8 H 3.392017 2.143833 1.091236 2.162417 3.395017 + 9 C 4.304894 3.807500 2.524791 1.501032 2.527863 + 10 H 4.829974 4.573844 3.405768 2.161690 2.686546 + 11 H 4.782484 4.270323 3.027467 2.156987 3.073837 + 12 H 4.831420 4.076656 2.705107 2.161462 3.388200 + 13 H 3.383384 3.867925 3.391382 2.155165 1.089644 + 14 H 2.171263 3.419052 3.881928 3.421693 2.154417 + 15 I 2.093443 3.032894 4.343473 4.897689 4.346475 + 16 Br 4.764288 5.863758 6.180752 5.540832 4.344244 + 17 Ni 3.696537 4.428529 4.747064 4.450664 3.695341 + 18 N 3.610707 4.051521 4.714315 4.996171 4.610873 + 19 C 4.194132 4.759024 5.672181 6.083626 5.616322 + 20 C 4.742218 5.042458 6.061470 6.743989 6.485304 + 21 C 4.749093 4.649646 5.554672 6.427515 6.463634 + 22 C 4.224069 3.900256 4.539110 5.371088 5.576677 + 23 C 3.627171 3.575228 4.066613 4.571628 4.578748 + 24 C 3.802968 3.553573 3.511442 3.746542 3.957015 + 25 C 4.564402 3.899442 3.504114 3.882368 4.529416 + 26 C 5.284420 4.610634 3.818912 3.823088 4.603077 + 27 C 5.333909 4.954188 4.106137 3.625700 4.125187 + 28 C 4.673947 4.657424 4.094598 3.483329 3.495867 + 29 N 3.881112 3.983541 3.815264 3.553800 3.416058 + 30 C 4.840753 5.714259 6.651972 6.860827 6.118022 + 31 H 5.507113 5.888997 7.001102 7.708063 7.382993 + 32 H 5.518520 5.275097 6.198850 7.206569 7.350911 + 33 H 4.690173 4.041832 4.475870 5.436539 5.903475 + 34 H 4.946505 4.090544 3.830101 4.518611 5.283908 + 35 H 6.101422 5.254784 4.337561 4.428210 5.399316 + 36 H 6.176216 5.789196 4.786590 4.118294 4.650528 + 37 C 5.328977 5.597812 5.050945 4.113370 3.738454 + 38 H 5.552191 6.408368 7.193341 7.256223 6.480438 + 39 H 4.292112 5.364091 6.304954 6.388341 5.486434 + 40 H 5.543732 6.407320 7.460551 7.774265 7.044588 + 41 H 4.766642 5.254707 4.831730 3.791772 3.080556 + 42 H 5.979874 6.353093 5.953682 5.113917 4.637122 + 43 H 6.084114 6.235752 5.483440 4.416229 4.207396 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.410613 0.000000 + 8 H 3.883337 2.470935 0.000000 + 9 C 3.816161 4.680100 2.735033 0.000000 + 10 H 4.065925 5.524691 3.740932 1.100159 0.000000 + 11 H 4.313301 5.089571 3.130817 1.104747 1.775523 + 12 H 4.567261 4.782332 2.514645 1.099981 1.782259 + 13 H 2.140753 4.957090 4.301123 2.734133 2.469755 + 14 H 1.090112 4.318773 4.973064 4.681720 4.750416 + 15 I 3.042183 3.096915 5.174859 6.396771 6.897541 + 16 Br 3.848748 6.683772 7.181304 6.464789 6.083517 + 17 Ni 3.252816 5.115505 5.604163 5.476069 5.325593 + 18 N 3.919961 4.328824 5.390342 6.186527 6.344207 + 19 C 4.682867 4.835111 6.347796 7.371899 7.581663 + 20 C 5.541868 4.808732 6.571353 8.045764 8.403045 + 21 C 5.707302 4.235783 5.854083 7.634930 8.106530 + 22 C 5.073575 3.635387 4.766337 6.455025 6.917512 + 23 C 4.145405 3.715570 4.520812 5.654161 5.949227 + 24 C 3.990689 3.959535 3.887941 4.552987 4.749373 + 25 C 4.844081 4.167821 3.479402 4.349128 4.667224 + 26 C 5.279503 5.053532 3.691318 3.797344 3.942543 + 27 C 4.964704 5.634256 4.251915 3.446448 3.207405 + 28 C 4.128446 5.444763 4.572666 3.721973 3.368824 + 29 N 3.590401 4.663692 4.407299 4.271242 4.177411 + 30 C 5.067422 5.915120 7.458060 8.165027 8.249581 + 31 H 6.335387 5.578510 7.519534 9.051923 9.419320 + 32 H 6.596360 4.666731 6.364030 8.388853 8.941884 + 33 H 5.588830 3.649188 4.447558 6.365835 6.918918 + 34 H 5.482189 4.073777 3.582569 5.017834 5.493484 + 35 H 6.164576 5.591869 3.944387 4.136498 4.357094 + 36 H 5.671626 6.513820 4.856411 3.542160 3.087282 + 37 C 4.430289 6.509887 5.664934 4.206029 3.507275 + 38 H 5.577520 6.702036 7.995691 8.449703 8.405162 + 39 H 4.354913 5.696943 7.212227 7.721372 7.779552 + 40 H 5.904862 6.472776 8.238583 9.126252 9.264986 + 41 H 3.685531 6.240509 5.607440 4.088432 3.409957 + 42 H 5.117876 7.210782 6.582609 5.296157 4.606463 + 43 H 5.132778 7.171542 5.985936 4.126790 3.243580 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.776753 0.000000 + 13 H 3.207898 3.706193 0.000000 + 14 H 5.147908 5.502285 2.459593 0.000000 + 15 I 6.824209 6.895785 5.181764 3.135373 0.000000 + 16 Br 7.207910 7.129744 4.110941 3.121720 5.239109 + 17 Ni 6.403235 5.858125 3.930162 3.156310 4.450403 + 18 N 7.108911 6.345748 5.223005 4.094771 3.854018 + 19 C 8.232565 7.564870 6.255163 4.694453 3.718667 + 20 C 8.868296 8.119667 7.257934 5.700517 4.003602 + 21 C 8.452149 7.542523 7.335175 6.114030 4.382330 + 22 C 7.322894 6.274480 6.440063 5.643833 4.501758 + 23 C 6.598403 5.605543 5.321380 4.638239 4.248457 + 24 C 5.582631 4.406607 4.583976 4.622548 5.044666 + 25 C 5.351517 3.873260 5.175895 5.644338 5.980621 + 26 C 4.815680 3.159411 5.037128 6.086769 6.964065 + 27 C 4.519726 3.085085 4.274466 5.625956 7.109967 + 28 C 4.808332 3.750969 3.561914 4.596770 6.309021 + 29 N 5.332307 4.351264 3.766154 4.031855 5.251953 + 30 C 8.990049 8.507724 6.585897 4.747335 4.070902 + 31 H 9.838420 9.159180 8.146214 6.390006 4.397023 + 32 H 9.156894 8.224756 8.272554 7.046870 5.004707 + 33 H 7.202223 6.016131 6.802651 6.301812 5.191939 + 34 H 5.924639 4.435165 6.041765 6.332991 6.172173 + 35 H 5.031745 3.263611 5.829929 7.033454 7.809702 + 36 H 4.512459 3.136278 4.602853 6.301806 8.039981 + 37 C 5.174304 4.496374 3.367591 4.613286 6.907688 + 38 H 9.337205 8.773850 6.812944 5.205174 5.044687 + 39 H 8.473303 8.192786 5.891067 3.872529 3.521139 + 40 H 9.915106 9.464067 7.552530 5.557454 4.398659 + 41 H 4.952393 4.628204 2.560220 3.712122 6.293827 + 42 H 6.273003 5.544540 4.272468 5.145898 7.335995 + 43 H 5.011647 4.368074 3.685928 5.368520 7.799115 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.289659 0.000000 + 18 N 4.010016 1.975902 0.000000 + 19 C 4.532174 2.963726 1.343404 0.000000 + 20 C 5.911263 4.254768 2.378705 1.396925 0.000000 + 21 C 6.685744 4.727971 2.766224 2.409569 1.390137 + 22 C 6.317218 4.146546 2.392599 2.759163 2.397614 + 23 C 5.038289 2.804799 1.346869 2.335427 2.734852 + 24 C 5.026281 2.807671 2.376493 3.637358 4.207031 + 25 C 6.304047 4.153873 3.686649 4.853956 5.167683 + 26 C 6.654790 4.736759 4.764292 6.026617 6.483354 + 27 C 5.859022 4.262000 4.861669 6.198140 6.922951 + 28 C 4.474085 2.969007 3.934929 5.267962 6.198562 + 29 N 3.976806 1.979613 2.596790 3.935238 4.861605 + 30 C 3.981239 3.186959 2.420316 1.491099 2.530868 + 31 H 6.523823 5.113872 3.357874 2.153545 1.090969 + 32 H 7.757766 5.817718 3.858158 3.404386 2.160135 + 33 H 7.178066 4.954151 3.376560 3.848548 3.392174 + 34 H 7.176893 4.961298 4.103584 5.082394 5.097635 + 35 H 7.728662 5.827879 5.764469 6.984615 7.317619 + 36 H 6.461203 5.121593 5.905464 7.246068 8.006544 + 37 C 3.896656 3.192108 4.728472 5.974368 7.098546 + 38 H 3.739069 3.107177 2.730104 2.136991 3.245119 + 39 H 3.272913 2.928650 2.702576 2.136645 3.263232 + 40 H 4.908745 4.279541 3.345729 2.151514 2.647718 + 41 H 3.128214 2.879162 4.632238 5.793438 6.991607 + 42 H 3.712689 3.166410 4.746441 5.901194 7.083860 + 43 H 4.807184 4.281094 5.777635 7.046060 8.134515 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390040 0.000000 + 23 C 2.393645 1.393754 0.000000 + 24 C 3.779524 2.532327 1.476469 0.000000 + 25 C 4.413414 3.028510 2.533469 1.395184 0.000000 + 26 C 5.794216 4.413313 3.779896 2.394416 1.388861 + 27 C 6.485119 5.168780 4.207800 2.735389 2.397287 + 28 C 6.027537 4.853601 3.637207 2.334612 2.758191 + 29 N 4.763833 3.684865 2.375668 1.345423 2.392306 + 30 C 3.794790 4.249158 3.676591 4.784342 6.105432 + 31 H 2.163764 3.395509 3.825358 5.296072 6.247849 + 32 H 1.091978 2.158028 3.390713 4.682527 5.103470 + 33 H 2.159165 1.089638 2.164417 2.788633 2.744899 + 34 H 4.097315 2.743869 2.789263 2.165364 1.089579 + 35 H 6.489986 5.103919 4.683341 3.392066 2.157635 + 36 H 7.573311 6.249515 5.297063 3.826107 3.395312 + 37 C 7.156431 6.106372 4.785351 3.676728 4.248945 + 38 H 4.422348 4.733348 4.005821 4.931313 6.268129 + 39 H 4.425587 4.723047 3.988551 4.922206 6.280594 + 40 H 4.032212 4.790574 4.482995 5.719003 6.986328 + 41 H 7.182295 6.238984 4.885681 3.971706 4.733005 + 42 H 7.264927 6.316352 4.973820 4.028633 4.729759 + 43 H 8.109620 6.985911 5.718797 4.482163 4.789926 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391250 0.000000 + 28 C 2.409712 1.396474 0.000000 + 29 N 2.766673 2.379139 1.343750 0.000000 + 30 C 7.153866 7.096030 5.972888 4.727919 0.000000 + 31 H 7.570972 8.006337 7.246640 5.905533 2.748220 + 32 H 6.489890 7.319785 6.985663 5.763695 4.686941 + 33 H 4.098817 5.100277 5.082604 4.101843 5.338024 + 34 H 2.157868 3.391935 3.847517 3.375936 6.463332 + 35 H 1.092268 2.161181 3.404719 3.858936 8.172782 + 36 H 2.164994 1.091192 2.153719 3.358676 8.077214 + 37 C 3.795080 2.529741 1.491775 2.421999 6.351623 + 38 H 7.207717 7.025331 5.847438 4.699168 1.098346 + 39 H 7.231297 7.043906 5.844616 4.677730 1.099613 + 40 H 8.107946 8.132510 7.044976 5.777797 1.096330 + 41 H 4.458384 3.298631 2.142007 2.676540 6.015023 + 42 H 4.396194 3.212956 2.139081 2.764651 6.134268 + 43 H 4.033576 2.648618 2.152638 3.346079 7.447920 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505309 0.000000 + 33 H 4.308203 2.496104 0.000000 + 34 H 6.128905 4.583953 2.095683 0.000000 + 35 H 8.392667 7.063419 4.586466 2.495414 0.000000 + 36 H 9.087546 8.395684 6.132412 4.308099 2.506440 + 37 C 8.080197 8.175647 6.464557 5.337777 4.687096 + 38 H 3.502350 5.343144 5.797794 6.721445 8.244755 + 39 H 3.534929 5.348804 5.784544 6.738133 8.278212 + 40 H 2.404713 4.737691 5.867329 7.231479 9.097060 + 41 H 7.922144 8.227417 6.701828 5.795346 5.393689 + 42 H 8.013835 8.304930 6.766410 5.793225 5.304270 + 43 H 9.134866 9.098977 7.231024 5.866583 4.739375 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.746702 0.000000 + 38 H 7.951789 6.081108 0.000000 + 39 H 7.977700 6.071036 1.757124 0.000000 + 40 H 9.132156 7.447930 1.788266 1.790768 0.000000 + 41 H 3.587854 1.100728 5.829569 5.559112 7.096969 + 42 H 3.449912 1.101216 5.682868 5.946575 7.216732 + 43 H 2.406909 1.097690 7.170797 7.146077 8.544162 + 41 42 43 + 41 H 0.000000 + 42 H 1.753645 0.000000 + 43 H 1.799572 1.788556 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1705456 0.1381718 0.1204515 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3601.0695823547 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3600.9977287206 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24479 LenP2D= 63690. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.25D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.009766 0.012012 -0.009954 + Rot= 0.999997 -0.002102 0.001116 0.000135 Ang= -0.27 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25872210 A.U. after 21 cycles + NFock= 21 Conv=0.64D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5149 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7801, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24479 LenP2D= 63690. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001068398 0.000401659 -0.000487578 + 2 6 -0.002984463 -0.000706169 0.000360387 + 3 6 -0.000763035 -0.002252219 0.001981520 + 4 6 -0.000038139 0.000539171 -0.000772159 + 5 6 0.002745285 0.001242998 -0.000982030 + 6 6 -0.000400629 0.002161190 -0.002116269 + 7 1 0.000307653 0.001245630 -0.001099268 + 8 1 0.001613349 0.000406738 -0.000192264 + 9 6 -0.000065473 -0.000744652 -0.000073608 + 10 1 0.000100393 0.000232651 -0.000353741 + 11 1 -0.000461999 0.000848395 0.000614210 + 12 1 -0.000216487 -0.000302653 -0.000015509 + 13 1 -0.000560621 -0.001908405 0.001763009 + 14 1 -0.000699583 -0.000216288 0.000130107 + 15 53 0.002463356 -0.001104969 0.001360872 + 16 35 0.000028100 0.000007095 -0.000011307 + 17 28 -0.000010160 0.000015267 0.000013298 + 18 7 -0.000047230 -0.000065929 0.000068905 + 19 6 0.000014571 -0.000106109 -0.000066341 + 20 6 -0.000056244 0.000204965 -0.000077516 + 21 6 0.000040904 0.000095227 -0.000055626 + 22 6 -0.000010536 0.000111151 -0.000054098 + 23 6 0.000065234 -0.000112060 0.000069621 + 24 6 0.000018507 -0.000013644 0.000017645 + 25 6 -0.000038785 0.000004838 0.000013633 + 26 6 -0.000028383 0.000013635 0.000011540 + 27 6 -0.000018868 0.000019113 -0.000045793 + 28 6 0.000014856 0.000019256 -0.000039251 + 29 7 0.000065099 0.000019963 -0.000016067 + 30 6 0.000517433 0.000328554 -0.000868306 + 31 1 -0.000032169 0.000013451 -0.000014427 + 32 1 -0.000031715 0.000030178 -0.000025153 + 33 1 0.000004066 0.000032142 -0.000021982 + 34 1 -0.000027191 -0.000002220 0.000014592 + 35 1 -0.000043661 0.000020660 -0.000002054 + 36 1 0.000001334 0.000028173 -0.000029833 + 37 6 0.000071389 0.000032195 -0.000066932 + 38 1 -0.000176063 0.000095675 0.001679990 + 39 1 0.000092825 -0.001148353 -0.000206803 + 40 1 -0.000424652 0.000501581 -0.000346817 + 41 1 -0.000002437 -0.000025261 -0.000053182 + 42 1 0.000019286 0.000003799 0.000018084 + 43 1 0.000023280 0.000033582 -0.000023498 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002984463 RMS 0.000745056 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 76 Step number 1 out of a maximum of 40 + Point Number: 76 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27035 + NET REACTION COORDINATE UP TO THIS POINT = 20.90660 + # OF POINTS ALONG THE PATH = 76 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.797573 -1.192874 -2.052941 + 2 6 0 0.417041 -0.665163 -2.488917 + 3 6 0 1.604203 -1.133097 -1.925796 + 4 6 0 1.606932 -2.128834 -0.942619 + 5 6 0 0.372909 -2.625296 -0.513273 + 6 6 0 -0.828698 -2.161144 -1.051810 + 7 1 0 0.442859 0.106021 -3.265119 + 8 1 0 2.558512 -0.715660 -2.268553 + 9 6 0 2.895462 -2.669756 -0.400965 + 10 1 0 2.772754 -3.068116 0.615224 + 11 1 0 3.270417 -3.489746 -1.034707 + 12 1 0 3.673798 -1.894048 -0.373162 + 13 1 0 0.328209 -3.395944 0.268196 + 14 1 0 -1.776087 -2.555306 -0.679351 + 15 53 0 -2.574125 -0.548218 -2.921496 + 16 35 0 -2.970607 -1.892811 2.132001 + 17 28 0 -1.622942 -0.189077 1.408617 + 18 7 0 -1.699412 1.424631 0.271037 + 19 6 0 -2.822409 1.989576 -0.203351 + 20 6 0 -2.753630 3.035141 -1.127148 + 21 6 0 -1.513472 3.481311 -1.568944 + 22 6 0 -0.360985 2.891832 -1.062344 + 23 6 0 -0.491372 1.866914 -0.126868 + 24 6 0 0.652374 1.196691 0.523129 + 25 6 0 1.984445 1.548216 0.304031 + 26 6 0 2.974860 0.876572 1.008782 + 27 6 0 2.609706 -0.123563 1.904009 + 28 6 0 1.260223 -0.440904 2.071701 + 29 7 0 0.313802 0.219912 1.384044 + 30 6 0 -4.118985 1.437461 0.287769 + 31 1 0 -3.676314 3.478601 -1.504146 + 32 1 0 -1.443795 4.284732 -2.304655 + 33 1 0 0.623044 3.226482 -1.388900 + 34 1 0 2.243666 2.337596 -0.400698 + 35 1 0 4.026448 1.132925 0.863045 + 36 1 0 3.363424 -0.667346 2.475620 + 37 6 0 0.803574 -1.500718 3.016914 + 38 1 0 -4.185120 1.510959 1.393215 + 39 1 0 -4.178142 0.355766 0.048626 + 40 1 0 -4.974534 1.962044 -0.163764 + 41 1 0 0.119522 -2.199699 2.511810 + 42 1 0 0.218822 -1.054750 3.836659 + 43 1 0 1.651194 -2.051312 3.445101 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394217 0.000000 + 3 C 2.405882 1.394783 0.000000 + 4 C 2.809000 2.439100 1.399334 0.000000 + 5 C 2.406749 2.783386 2.395405 1.397722 0.000000 + 6 C 1.393118 2.419731 2.782038 2.438290 1.396180 + 7 H 2.166835 1.094477 2.162849 3.426900 3.877840 + 8 H 3.396694 2.153371 1.096560 2.158858 3.391840 + 9 C 4.306822 3.810577 2.520670 1.498764 2.525443 + 10 H 4.835585 4.578128 3.400970 2.160618 2.688653 + 11 H 4.781314 4.270216 3.020613 2.151219 3.068341 + 12 H 4.827677 4.073455 2.696839 2.156697 3.383818 + 13 H 3.392430 3.881588 3.400329 2.169510 1.098449 + 14 H 2.168054 3.414231 3.873326 3.419942 2.156540 + 15 I 2.079929 3.024546 4.334965 4.888306 4.335758 + 16 Br 4.767150 5.859706 6.162123 5.519316 4.325864 + 17 Ni 3.697462 4.424812 4.735393 4.441065 3.689478 + 18 N 3.614626 4.057581 4.720373 5.003197 4.616445 + 19 C 4.201062 4.771319 5.684434 6.093182 5.621668 + 20 C 4.749670 5.059627 6.082989 6.761301 6.495586 + 21 C 4.753395 4.665456 5.580322 6.450033 6.477926 + 22 C 4.225721 3.910582 4.561531 5.393896 5.592744 + 23 C 3.628473 3.579930 4.077700 4.586319 4.590886 + 24 C 3.801118 3.548845 3.511570 3.757487 3.969863 + 25 C 4.561636 3.893117 3.508013 3.900942 4.547883 + 26 C 5.280910 4.599270 3.811722 3.835578 4.620593 + 27 C 5.330144 4.939525 4.086270 3.623529 4.135841 + 28 C 4.670402 4.643326 4.071539 3.472094 3.498712 + 29 N 3.878657 3.974146 3.801422 3.549951 3.420309 + 30 C 4.840388 5.718964 6.653008 6.856999 6.109400 + 31 H 5.514617 5.907294 7.023490 7.724722 7.391590 + 32 H 5.521334 5.291326 6.227897 7.231591 7.366000 + 33 H 4.689329 4.049367 4.500762 5.463205 5.922212 + 34 H 4.944013 4.088249 3.844548 4.544018 5.304970 + 35 H 6.097828 5.243719 4.333563 4.444497 5.419117 + 36 H 6.172354 5.773024 4.762798 4.111639 4.659424 + 37 C 5.325586 5.582269 5.020611 4.088742 3.729928 + 38 H 5.537343 6.402057 7.177960 7.228560 6.443518 + 39 H 4.271195 5.347628 6.288924 6.373608 5.469417 + 40 H 5.565024 6.432545 7.480937 7.788298 7.054147 + 41 H 4.763582 5.239330 4.799402 3.761714 3.065365 + 42 H 5.978255 6.340661 5.927167 5.091366 4.627339 + 43 H 6.079626 6.217484 5.449024 4.388628 4.199070 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.414034 0.000000 + 8 H 3.878541 2.478768 0.000000 + 9 C 3.814662 4.682261 2.723951 0.000000 + 10 H 4.070880 5.528166 3.727750 1.098358 0.000000 + 11 H 4.309085 5.089141 3.118452 1.102090 1.774179 + 12 H 4.561181 4.775212 2.494988 1.099229 1.779670 + 13 H 2.146062 4.976064 4.311992 2.750620 2.490723 + 14 H 1.091620 4.323491 4.969769 4.681235 4.757190 + 15 I 3.023867 3.106171 5.176711 6.385168 6.888207 + 16 Br 3.846613 6.691485 7.163918 6.436639 6.055423 + 17 Ni 3.251704 5.118440 5.593159 5.462997 5.314178 + 18 N 3.919930 4.339638 5.400026 6.190998 6.348505 + 19 C 4.682226 4.856354 6.366920 7.378514 7.586578 + 20 C 5.541879 4.834067 6.602285 8.061354 8.415850 + 21 C 5.707332 4.254036 5.889403 7.657577 8.126335 + 22 C 5.074587 3.641309 4.795040 6.478667 6.939419 + 23 C 4.146632 3.717815 4.534125 5.668081 5.963199 + 24 C 3.993627 3.947692 3.883804 4.564515 4.763725 + 25 C 4.848859 4.146715 3.474604 4.372443 4.693485 + 26 C 5.285907 5.027028 3.667353 3.817085 3.969421 + 27 C 4.971039 5.609618 4.214674 3.446399 3.218376 + 28 C 4.132691 5.426680 4.538595 3.708890 3.363230 + 29 N 3.592787 4.652348 4.388107 4.266310 4.177159 + 30 C 5.056720 5.933478 7.467240 8.157576 8.240359 + 31 H 6.334055 5.607398 7.553092 9.066837 9.430892 + 32 H 6.595247 4.684398 6.404974 8.415348 8.964896 + 33 H 5.589964 3.645537 4.478873 6.395742 6.946923 + 34 H 5.486532 4.053114 3.593102 5.049595 5.525736 + 35 H 6.171710 5.562228 3.921608 4.163801 4.391118 + 36 H 5.678740 6.487209 4.812213 3.536012 3.094134 + 37 C 4.433395 6.494279 5.624259 4.174271 3.478867 + 38 H 5.543289 6.715066 7.990178 8.416180 8.365716 + 39 H 4.331809 5.691830 7.204150 7.706606 7.769103 + 40 H 5.914157 6.512401 8.267225 9.134914 9.269833 + 41 H 3.687817 6.228466 5.568026 4.051056 3.375030 + 42 H 5.120405 7.199502 6.546965 5.265939 4.577538 + 43 H 5.136549 7.151308 5.937427 4.089364 3.209359 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773869 0.000000 + 13 H 3.219152 3.722902 0.000000 + 14 H 5.144575 5.498387 2.456131 0.000000 + 15 I 6.809642 6.880538 5.167903 3.113275 0.000000 + 16 Br 7.178343 7.100983 4.076194 3.125616 5.244326 + 17 Ni 6.388209 5.842698 3.923207 3.159447 4.447877 + 18 N 7.110223 6.348229 5.229646 4.092556 3.853508 + 19 C 8.236300 7.570473 6.257202 4.687997 3.726977 + 20 C 8.880982 8.134939 7.266607 5.692909 4.011530 + 21 C 8.471519 7.565193 7.352789 6.107461 4.380809 + 22 C 7.342505 6.297547 6.463858 5.640967 4.493148 + 23 C 6.608255 5.617307 5.340923 4.638076 4.240361 + 24 C 5.589605 4.414182 4.611113 4.628267 5.031942 + 25 C 5.369079 3.893801 5.214319 5.652215 5.964866 + 26 C 4.829900 3.174055 5.080121 6.099104 6.947543 + 27 C 4.517054 3.074479 4.311565 5.641126 7.094923 + 28 C 4.794380 3.730191 3.585184 4.610657 6.296488 + 29 N 5.324799 4.341218 3.784143 4.040676 5.240975 + 30 C 8.979397 8.500779 6.568083 4.729342 4.077854 + 31 H 9.850650 9.174346 8.150876 6.379591 4.408966 + 32 H 9.180364 8.252136 8.291704 7.038334 5.001555 + 33 H 7.227846 6.046375 6.832966 6.299870 5.178716 + 34 H 5.950975 4.466861 6.081931 6.338497 6.155766 + 35 H 5.053923 3.288638 5.877200 7.046378 7.792083 + 36 H 4.505218 3.117161 4.640098 6.319241 8.024808 + 37 C 5.143653 4.459317 3.372433 4.629166 6.897885 + 38 H 9.299832 8.745098 6.761176 5.160764 5.045022 + 39 H 8.452372 8.178785 5.867771 3.843717 3.494522 + 40 H 9.922689 9.471374 7.550742 5.558987 4.434914 + 41 H 4.916313 4.587959 2.551148 3.728712 6.285216 + 42 H 6.242727 5.510343 4.269319 5.160008 7.330061 + 43 H 4.975907 4.323748 3.694733 5.386220 7.787565 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.289584 0.000000 + 18 N 4.010554 1.975851 0.000000 + 19 C 4.533074 2.963729 1.343625 0.000000 + 20 C 5.912178 4.254896 2.379084 1.396903 0.000000 + 21 C 6.685912 4.727536 2.765870 2.409031 1.390051 + 22 C 6.317181 4.146105 2.392065 2.758721 2.397808 + 23 C 5.038316 2.804508 1.346590 2.335514 2.735530 + 24 C 5.025881 2.807401 2.376216 3.637382 4.207633 + 25 C 6.303546 4.153498 3.686078 4.853666 5.168034 + 26 C 6.654298 4.736587 4.763765 6.026306 6.483611 + 27 C 5.858507 4.262044 4.861276 6.197919 6.923200 + 28 C 4.473432 2.969131 3.934724 5.267920 6.198915 + 29 N 3.976226 1.979609 2.596760 3.935397 4.862174 + 30 C 3.976264 3.183105 2.419665 1.492361 2.533529 + 31 H 6.524696 5.113940 3.358305 2.153699 1.090931 + 32 H 7.757391 5.816825 3.857423 3.403498 2.159553 + 33 H 7.177620 4.953443 3.375776 3.847936 3.392205 + 34 H 7.176319 4.960681 4.102755 5.081848 5.097771 + 35 H 7.728137 5.827602 5.763770 6.984117 7.317701 + 36 H 6.460634 5.121629 5.904986 7.245733 8.006666 + 37 C 3.896312 3.192961 4.728895 5.974949 7.099364 + 38 H 3.688699 3.074917 2.728640 2.152923 3.274832 + 39 H 3.294646 2.945416 2.708512 2.137952 3.254341 + 40 H 4.913875 4.281690 3.347280 2.152665 2.648030 + 41 H 3.128471 2.880246 4.633071 5.794573 6.992894 + 42 H 3.712232 3.168103 4.747696 5.902431 7.085342 + 43 H 4.807328 4.281957 5.777839 7.046496 8.135106 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390091 0.000000 + 23 C 2.393856 1.393762 0.000000 + 24 C 3.779834 2.532612 1.476431 0.000000 + 25 C 4.413650 3.028750 2.533163 1.394987 0.000000 + 26 C 5.794347 4.413468 3.779582 2.394217 1.388777 + 27 C 6.485146 5.168836 4.207511 2.735151 2.397025 + 28 C 6.027557 4.853626 3.637006 2.334368 2.757854 + 29 N 4.764010 3.685011 2.375663 1.345326 2.392043 + 30 C 3.796499 4.249772 3.676402 4.783224 6.104457 + 31 H 2.163815 3.395717 3.826001 5.296650 6.248207 + 32 H 1.091610 2.157773 3.390533 4.682551 5.103586 + 33 H 2.159179 1.089469 2.164041 2.788686 2.745178 + 34 H 4.097434 2.743932 2.788720 2.165025 1.089476 + 35 H 6.490007 5.103964 4.682880 3.391753 2.157485 + 36 H 7.573240 6.249493 5.296685 3.825787 3.395011 + 37 C 7.156773 6.106639 4.785519 3.676662 4.248552 + 38 H 4.449086 4.749798 4.010128 4.925155 6.265081 + 39 H 4.414298 4.715567 3.988312 4.926072 6.282089 + 40 H 4.032574 4.791324 4.484323 5.720111 6.986950 + 41 H 7.182833 6.239323 4.886016 3.971681 4.732769 + 42 H 7.266171 6.317588 4.974942 4.029446 4.729940 + 43 H 8.109604 6.985743 5.718571 4.481639 4.788944 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391057 0.000000 + 28 C 2.409464 1.396399 0.000000 + 29 N 2.766452 2.378974 1.343601 0.000000 + 30 C 7.152419 7.093963 5.970473 4.725870 0.000000 + 31 H 7.571227 8.006570 7.246972 5.906075 2.751939 + 32 H 6.489910 7.319617 6.985402 5.763542 4.688738 + 33 H 4.099023 5.100282 5.082468 4.101745 5.338414 + 34 H 2.157747 3.391603 3.847074 3.375540 6.462783 + 35 H 1.092151 2.160909 3.404378 3.858598 8.171399 + 36 H 2.164781 1.091114 2.153574 3.358417 8.074859 + 37 C 3.794547 2.529274 1.491698 2.422129 6.349230 + 38 H 7.198301 7.007298 5.824249 4.680511 1.109859 + 39 H 7.235922 7.053161 5.856904 4.688214 1.109393 + 40 H 8.108389 8.133027 7.045825 5.779033 1.100469 + 41 H 4.458194 3.298602 2.142021 2.676587 6.011675 + 42 H 4.395753 3.212253 2.139253 2.765702 6.133703 + 43 H 4.032400 2.647626 2.152324 3.345898 7.445486 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.504956 0.000000 + 33 H 4.308286 2.496062 0.000000 + 34 H 6.129083 4.584077 2.095967 0.000000 + 35 H 8.392755 7.063411 4.586654 2.495314 0.000000 + 36 H 9.087647 8.395443 6.132381 4.307754 2.506187 + 37 C 8.081027 8.175647 6.464535 5.337284 4.686379 + 38 H 3.539095 5.374283 5.813916 6.725380 8.237344 + 39 H 3.523497 5.333982 5.775715 6.735663 8.281458 + 40 H 2.404567 4.737554 5.867934 7.231845 9.097222 + 41 H 7.923343 8.227402 6.701680 5.794975 5.393411 + 42 H 8.015458 8.306029 6.767482 5.793376 5.303426 + 43 H 9.135499 9.098578 7.230475 5.865468 4.737954 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.745968 0.000000 + 38 H 7.930771 6.049270 0.000000 + 39 H 7.988259 6.088904 1.772693 0.000000 + 40 H 9.132447 7.449427 1.803007 1.805402 0.000000 + 41 H 3.587802 1.100741 5.792252 5.573831 7.101282 + 42 H 3.448338 1.101275 5.652255 5.972608 7.216327 + 43 H 2.405616 1.097706 7.138808 7.163185 8.545830 + 41 42 43 + 41 H 0.000000 + 42 H 1.753852 0.000000 + 43 H 1.799742 1.788336 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1705161 0.1382354 0.1207933 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3602.3119248233 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3602.2400553245 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24485 LenP2D= 63695. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.010180 0.004665 -0.001713 + Rot= 1.000000 -0.000265 0.000573 -0.000304 Ang= -0.08 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5149 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25868921 A.U. after 22 cycles + NFock= 22 Conv=0.52D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5149 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7801, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest beta MO coefficient is 0.10024845D+02 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24485 LenP2D= 63695. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000822275 0.000196783 -0.000144126 + 2 6 0.002688084 0.000775533 -0.000393174 + 3 6 0.000768359 0.002194085 -0.001903980 + 4 6 -0.000720799 -0.000329334 0.000422313 + 5 6 -0.002982807 -0.001759718 0.001370919 + 6 6 0.000866410 -0.001886143 0.001858173 + 7 1 -0.000264265 -0.001514913 0.001421763 + 8 1 -0.001812245 -0.000586221 0.000341901 + 9 6 0.000555495 0.000464287 -0.000151973 + 10 1 -0.000228937 -0.000331405 0.000590820 + 11 1 0.000245875 -0.000568627 -0.000065404 + 12 1 0.000316373 -0.000048192 0.000043246 + 13 1 0.000664207 0.002509033 -0.002417592 + 14 1 0.000223127 0.000130525 -0.000112910 + 15 53 -0.001157286 0.000667298 -0.000708977 + 16 35 0.000011032 -0.000014902 0.000013732 + 17 28 -0.000013558 -0.000008451 -0.000009405 + 18 7 -0.000089905 -0.000018174 0.000046615 + 19 6 -0.000393286 -0.000740029 0.000994072 + 20 6 -0.000249348 -0.000063823 0.000046253 + 21 6 0.000184885 -0.000059422 0.000041351 + 22 6 -0.000060868 0.000109089 -0.000076244 + 23 6 0.000066025 0.000001841 0.000045701 + 24 6 0.000009956 0.000046258 -0.000025795 + 25 6 0.000004856 0.000061246 -0.000039354 + 26 6 0.000031851 0.000039527 -0.000024922 + 27 6 0.000018560 -0.000005164 -0.000012209 + 28 6 -0.000000287 -0.000056149 0.000033603 + 29 7 -0.000038614 -0.000005319 0.000005073 + 30 6 -0.001180275 -0.003123410 0.002886701 + 31 1 -0.000058613 0.000078287 0.000038974 + 32 1 0.000010228 0.000256289 -0.000153450 + 33 1 0.000095984 0.000101867 -0.000087827 + 34 1 0.000001273 0.000059866 -0.000025296 + 35 1 0.000033464 0.000039852 -0.000022531 + 36 1 0.000037117 -0.000008624 -0.000012105 + 37 6 0.000027737 0.000017507 0.000016179 + 38 1 0.000623230 -0.000191115 -0.005892830 + 39 1 -0.000395912 0.004886451 0.001175987 + 40 1 0.001292934 -0.001341482 0.000991914 + 41 1 0.000023661 0.000009928 -0.000036130 + 42 1 0.000014922 0.000005952 -0.000031374 + 43 1 0.000009084 0.000009112 -0.000037682 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005892830 RMS 0.001083062 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 77 Step number 1 out of a maximum of 40 + Point Number: 77 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27658 + NET REACTION COORDINATE UP TO THIS POINT = 21.18318 + # OF POINTS ALONG THE PATH = 77 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.786935 -1.186938 -2.057264 + 2 6 0 0.434966 -0.664169 -2.481230 + 3 6 0 1.614532 -1.137912 -1.914400 + 4 6 0 1.599735 -2.139414 -0.934114 + 5 6 0 0.358086 -2.631726 -0.517081 + 6 6 0 -0.835464 -2.161846 -1.059316 + 7 1 0 0.463855 0.105086 -3.252557 + 8 1 0 2.568401 -0.725486 -2.251151 + 9 6 0 2.881317 -2.692521 -0.378715 + 10 1 0 2.744406 -3.089110 0.638226 + 11 1 0 3.256023 -3.517672 -1.006654 + 12 1 0 3.667349 -1.924138 -0.345478 + 13 1 0 0.315946 -3.397185 0.257441 + 14 1 0 -1.789319 -2.550328 -0.696745 + 15 53 0 -2.555134 -0.523303 -2.940265 + 16 35 0 -2.961789 -1.897785 2.129895 + 17 28 0 -1.615145 -0.195179 1.403216 + 18 7 0 -1.698982 1.416704 0.265890 + 19 6 0 -2.825473 1.975961 -0.205533 + 20 6 0 -2.762630 3.033048 -1.119745 + 21 6 0 -1.524984 3.491159 -1.559629 + 22 6 0 -0.368722 2.902872 -1.059145 + 23 6 0 -0.493125 1.870277 -0.129722 + 24 6 0 0.653996 1.203548 0.517627 + 25 6 0 1.984570 1.560793 0.298410 + 26 6 0 2.978059 0.889783 0.999655 + 27 6 0 2.617318 -0.114539 1.892267 + 28 6 0 1.269040 -0.436522 2.061036 + 29 7 0 0.319710 0.222963 1.376211 + 30 6 0 -4.119642 1.424920 0.286294 + 31 1 0 -3.688030 3.477844 -1.489932 + 32 1 0 -1.460449 4.303242 -2.288526 + 33 1 0 0.613513 3.245498 -1.385452 + 34 1 0 2.240180 2.353420 -0.404217 + 35 1 0 4.028686 1.149763 0.853174 + 36 1 0 3.373472 -0.658064 2.461009 + 37 6 0 0.816270 -1.499868 3.003941 + 38 1 0 -4.181912 1.531764 1.371429 + 39 1 0 -4.189186 0.354304 0.080340 + 40 1 0 -4.972750 1.936824 -0.171626 + 41 1 0 0.133064 -2.198815 2.497639 + 42 1 0 0.231629 -1.057386 3.825579 + 43 1 0 1.665549 -2.049867 3.429218 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395019 0.000000 + 3 C 2.406212 1.391798 0.000000 + 4 C 2.804437 2.434461 1.401494 0.000000 + 5 C 2.402217 2.781200 2.400550 1.399279 0.000000 + 6 C 1.395958 2.424638 2.789639 2.438518 1.392612 + 7 H 2.159289 1.089740 2.158649 3.420991 3.870938 + 8 H 3.392464 2.146681 1.092412 2.161502 3.395032 + 9 C 4.305854 3.810435 2.525843 1.502281 2.527753 + 10 H 4.832628 4.576555 3.405831 2.164358 2.690438 + 11 H 4.783472 4.274951 3.030141 2.155956 3.069629 + 12 H 4.828490 4.073973 2.700690 2.160524 3.388414 + 13 H 3.385173 3.870900 3.392276 2.156364 1.089765 + 14 H 2.171317 3.418981 3.881212 3.422117 2.156445 + 15 I 2.084857 3.028408 4.337770 4.888700 4.336371 + 16 Br 4.771539 5.858517 6.154383 5.500366 4.308911 + 17 Ni 3.693838 4.417220 4.725053 4.424772 3.676675 + 18 N 3.606635 4.053447 4.717954 4.996750 4.608075 + 19 C 4.193862 4.772793 5.685954 6.086839 5.609179 + 20 C 4.752957 5.074218 6.098191 6.768977 6.495517 + 21 C 4.762032 4.685884 5.604526 6.469813 6.490191 + 22 C 4.230566 3.923267 4.581778 5.414342 5.608374 + 23 C 3.626059 3.579715 4.083686 4.593988 4.598112 + 24 C 3.797468 3.539701 3.509959 3.765284 3.983404 + 25 C 4.558560 3.883057 3.509482 3.919023 4.570306 + 26 C 5.275671 4.582429 3.802956 3.849062 4.643897 + 27 C 5.323324 4.918560 4.067381 3.622709 4.152749 + 28 C 4.663748 4.623817 4.051592 3.461231 3.506486 + 29 N 3.873143 3.959816 3.789019 3.543570 3.425679 + 30 C 4.839525 5.724329 6.655217 6.848733 6.095230 + 31 H 5.522536 5.927735 7.042907 7.734531 7.392181 + 32 H 5.536170 5.320236 6.261120 7.259956 7.385043 + 33 H 4.696709 4.064248 4.527263 5.493052 5.946518 + 34 H 4.942684 4.083947 3.855060 4.569083 5.329794 + 35 H 6.092703 5.227181 4.326784 4.462386 5.445233 + 36 H 6.164696 5.749833 4.740076 4.106994 4.675138 + 37 C 5.318268 5.561554 4.995829 4.065847 3.726745 + 38 H 5.538334 6.401615 7.177925 7.226376 6.443035 + 39 H 4.303496 5.383466 6.315760 6.384304 5.472747 + 40 H 5.552888 6.429840 7.475530 7.771400 7.029139 + 41 H 4.755779 5.218757 4.773505 3.732503 3.053945 + 42 H 5.971775 6.322326 5.904766 5.069238 4.620956 + 43 H 6.071310 6.194182 5.421118 4.364747 4.197773 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411380 0.000000 + 8 H 3.881996 2.474223 0.000000 + 9 C 3.815664 4.682915 2.733708 0.000000 + 10 H 4.069022 5.526481 3.737137 1.100088 0.000000 + 11 H 4.310603 5.095552 3.133352 1.102537 1.775119 + 12 H 4.565237 4.778204 2.505203 1.099710 1.782317 + 13 H 2.141415 4.960632 4.301693 2.735393 2.477363 + 14 H 1.091887 4.319745 4.973525 4.683610 4.756795 + 15 I 3.029860 3.099466 5.173622 6.389213 6.890144 + 16 Br 3.842142 6.687101 7.151982 6.408323 6.017059 + 17 Ni 3.246497 5.107703 5.580115 5.443359 5.288263 + 18 N 3.912525 4.333321 5.397687 6.187113 6.339139 + 19 C 4.670175 4.858417 6.369948 7.375104 7.575647 + 20 C 5.541168 4.850985 6.620162 8.073748 8.420138 + 21 C 5.716836 4.276327 5.917271 7.684266 8.146054 + 22 C 5.086179 3.651281 4.817940 6.506471 6.962505 + 23 C 4.152030 3.712655 4.539976 5.680491 5.972175 + 24 C 4.003887 3.931547 3.879723 4.576433 4.776114 + 25 C 4.863543 4.128078 3.473930 4.399242 4.723814 + 26 C 5.300449 5.001828 3.653034 3.839553 4.002101 + 27 C 4.982471 5.581654 4.188504 3.445729 3.230611 + 28 C 4.140323 5.401475 4.512958 3.693420 3.352211 + 29 N 3.599102 4.632513 4.371947 4.259300 4.170563 + 30 C 5.045927 5.939181 7.469457 8.149170 8.222863 + 31 H 6.334719 5.632095 7.575643 9.080998 9.435580 + 32 H 6.610516 4.717713 6.443689 8.452160 8.994084 + 33 H 5.607608 3.656593 4.509960 6.435567 6.983068 + 34 H 5.502396 4.040220 3.605351 5.086573 5.564357 + 35 H 6.187433 5.536822 3.909709 4.194896 4.434368 + 36 H 5.689393 6.457020 4.780913 3.527784 3.102941 + 37 C 4.435820 6.468682 5.593355 4.138743 3.440931 + 38 H 5.545268 6.708190 7.986550 8.414083 8.358466 + 39 H 4.344798 5.728970 7.229576 7.712709 7.761638 + 40 H 5.891029 6.511841 8.263249 9.119215 9.245019 + 41 H 3.686644 6.203398 5.536476 4.008747 3.327034 + 42 H 5.120617 7.176718 6.518996 5.231691 4.538851 + 43 H 5.139509 7.122782 5.902179 4.048635 3.167586 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773610 0.000000 + 13 H 3.202578 3.710159 0.000000 + 14 H 5.146579 5.503701 2.461662 0.000000 + 15 I 6.817230 6.885822 5.169876 3.119084 0.000000 + 16 Br 7.150046 7.076272 4.061752 3.128959 5.268879 + 17 Ni 6.369828 5.826832 3.910851 3.160205 4.456127 + 18 N 7.107707 6.350787 5.218575 4.083156 3.843962 + 19 C 8.234463 7.575427 6.241279 4.669283 3.714588 + 20 C 8.896567 8.155845 7.261004 5.683340 4.000623 + 21 C 8.502206 7.599995 7.357992 6.108519 4.368440 + 22 C 7.373257 6.332394 6.472472 5.646842 4.478580 + 23 C 6.622319 5.635040 5.343281 4.641485 4.228505 + 24 C 5.602133 4.428054 4.620467 4.640697 5.023697 + 25 C 5.395423 3.923147 5.231398 5.668677 5.953266 + 26 C 4.850588 3.194160 5.100571 6.118827 6.938012 + 27 C 4.515861 3.063449 4.329519 5.661670 7.090466 + 28 C 4.780409 3.708935 3.595395 4.628940 6.296415 + 29 N 5.319053 4.333699 3.789080 4.054170 5.239619 + 30 C 8.972255 8.500150 6.551944 4.711620 4.080924 + 31 H 9.868671 9.197433 8.145622 6.369702 4.404099 + 32 H 9.222526 8.297590 8.302656 7.043674 4.991856 + 33 H 7.270957 6.093653 6.849298 6.311856 5.163490 + 34 H 5.988705 4.509741 6.099994 6.353675 6.140204 + 35 H 5.083396 3.319066 5.900345 7.066973 7.780489 + 36 H 4.496202 3.092843 4.659072 6.340859 8.021239 + 37 C 5.109677 4.418966 3.375410 4.646249 6.903160 + 38 H 9.299191 8.746538 6.765075 5.163847 5.045831 + 39 H 8.461967 8.191322 5.865257 3.847090 3.544625 + 40 H 9.907649 9.465123 7.523700 5.526709 4.422946 + 41 H 4.875687 4.544220 2.547159 3.744757 6.293214 + 42 H 6.208900 5.472947 4.267713 5.173444 7.336752 + 43 H 4.935689 4.274499 3.700927 5.404642 7.791975 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.289187 0.000000 + 18 N 4.006873 1.974514 0.000000 + 19 C 4.525341 2.960881 1.343127 0.000000 + 20 C 5.908717 4.254822 2.379895 1.398988 0.000000 + 21 C 6.687130 4.730293 2.768783 2.412607 1.391090 + 22 C 6.319832 4.149062 2.394578 2.761058 2.398210 + 23 C 5.039689 2.806232 1.347712 2.335971 2.735477 + 24 C 5.029072 2.808862 2.375986 3.636796 4.207302 + 25 C 6.307342 4.154754 3.686512 4.854157 5.168618 + 26 C 6.658061 4.736827 4.763483 6.026047 6.483900 + 27 C 5.861985 4.261387 4.860067 6.196364 6.922670 + 28 C 4.476599 2.968079 3.932702 5.265210 6.197552 + 29 N 3.979176 1.979706 2.594792 3.932823 4.860782 + 30 C 3.972387 3.185081 2.420760 1.490105 2.530712 + 31 H 6.521346 5.114514 3.359691 2.156232 1.091443 + 32 H 7.760747 5.821399 3.861870 3.408575 2.162202 + 33 H 7.182883 4.958009 3.379209 3.851046 3.393240 + 34 H 7.180177 4.962429 4.104080 5.083580 5.099214 + 35 H 7.732031 5.827885 5.763882 6.984480 7.318548 + 36 H 6.463906 5.120497 5.903643 7.243994 8.006114 + 37 C 3.898207 3.190033 4.725442 5.970293 7.096523 + 38 H 3.718303 3.093806 2.720368 2.126981 3.236382 + 39 H 3.283151 2.945780 2.713713 2.138039 3.263577 + 40 H 4.903589 4.277742 3.343577 2.147902 2.642966 + 41 H 3.131129 2.875509 4.626994 5.786954 6.988770 + 42 H 3.712080 3.165725 4.745500 5.898892 7.081912 + 43 H 4.808703 4.278727 5.774411 7.041874 8.132519 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390506 0.000000 + 23 C 2.395125 1.394831 0.000000 + 24 C 3.781019 2.533745 1.476304 0.000000 + 25 C 4.415381 3.030201 2.533387 1.395030 0.000000 + 26 C 5.796075 4.414989 3.779680 2.394175 1.388891 + 27 C 6.486548 5.170303 4.207468 2.735255 2.397392 + 28 C 6.028471 4.854827 3.636752 2.334571 2.758278 + 29 N 4.764783 3.686029 2.375328 1.345534 2.392322 + 30 C 3.795922 4.250170 3.677368 4.784364 6.105736 + 31 H 2.164210 3.396171 3.826468 5.296782 6.249132 + 32 H 1.093131 2.159695 3.393445 4.685453 5.106997 + 33 H 2.159596 1.090255 2.166273 2.791579 2.748349 + 34 H 4.099498 2.745395 2.789217 2.165175 1.089624 + 35 H 6.492072 5.105640 4.683162 3.391758 2.157572 + 36 H 7.574725 6.251061 5.296694 3.825949 3.395469 + 37 C 7.156674 6.107126 4.784583 3.676486 4.248819 + 38 H 4.414703 4.725256 3.996898 4.921657 6.259211 + 39 H 4.430274 4.731761 4.000396 4.936481 6.294317 + 40 H 4.028598 4.787276 4.480315 5.716033 6.983312 + 41 H 7.182364 6.239368 4.883918 3.970880 4.732794 + 42 H 7.264669 6.317008 4.974022 4.028991 4.729544 + 43 H 8.109936 6.986650 5.717819 4.481664 4.789634 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391242 0.000000 + 28 C 2.409640 1.396428 0.000000 + 29 N 2.766454 2.378912 1.343552 0.000000 + 30 C 7.153504 7.094766 5.970977 4.726570 0.000000 + 31 H 7.571846 8.006366 7.245976 5.905168 2.748775 + 32 H 6.493396 7.322841 6.988144 5.766103 4.688896 + 33 H 4.102342 5.103776 5.085791 4.104732 5.339662 + 34 H 2.158138 3.392182 3.847644 3.375941 6.464228 + 35 H 1.092183 2.161049 3.404538 3.858631 8.172656 + 36 H 2.165118 1.091172 2.153531 3.358342 8.075578 + 37 C 3.794856 2.529571 1.491568 2.421615 6.348481 + 38 H 7.198302 7.015063 5.836316 4.688026 1.092159 + 39 H 7.245777 7.059135 5.860101 4.693258 1.092462 + 40 H 8.104540 8.128768 7.041128 5.774362 1.095231 + 41 H 4.458407 3.298818 2.141668 2.675340 6.008911 + 42 H 4.395474 3.212190 2.138997 2.765222 6.133673 + 43 H 4.033237 2.648316 2.152214 3.345426 7.444498 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506223 0.000000 + 33 H 4.309080 2.497135 0.000000 + 34 H 6.130806 4.587709 2.098731 0.000000 + 35 H 8.393915 7.067200 4.589876 2.495712 0.000000 + 36 H 9.087380 8.398776 6.135995 4.308470 2.506527 + 37 C 8.078442 8.177392 6.467332 5.337686 4.686786 + 38 H 3.495502 5.336921 5.790801 6.713516 8.235802 + 39 H 3.531772 5.352723 5.794261 6.750407 8.292373 + 40 H 2.400662 4.734708 5.864498 7.228693 9.093709 + 41 H 7.919971 8.229423 6.704460 5.795132 5.393803 + 42 H 8.011660 8.305525 6.768715 5.793018 5.303239 + 43 H 9.133150 9.100904 7.233859 5.866376 4.738993 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.746397 0.000000 + 38 H 7.941433 6.069407 0.000000 + 39 H 7.992889 6.086048 1.747392 0.000000 + 40 H 9.128178 7.443643 1.780595 1.783769 0.000000 + 41 H 3.588245 1.100745 5.814171 5.571678 7.092096 + 42 H 3.448578 1.101219 5.675024 5.963496 7.213079 + 43 H 2.406563 1.097559 7.159286 7.160513 8.539719 + 41 42 43 + 41 H 0.000000 + 42 H 1.753853 0.000000 + 43 H 1.799593 1.788364 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1706586 0.1380824 0.1207320 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3602.6717920006 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3602.5998819052 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24484 LenP2D= 63692. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.25D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.010174 0.006380 -0.005119 + Rot= 0.999999 -0.001316 0.000771 -0.000136 Ang= -0.18 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5149 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25876694 A.U. after 24 cycles + NFock= 24 Conv=0.54D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7802, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24484 LenP2D= 63692. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000280736 -0.000745694 0.000702068 + 2 6 -0.001189970 -0.000694584 0.000509731 + 3 6 -0.000443276 -0.001475717 0.001346759 + 4 6 0.000717098 0.000161912 -0.000109189 + 5 6 0.001777936 0.001509239 -0.001261716 + 6 6 -0.000878536 0.001138944 -0.001223014 + 7 1 0.000280619 0.000924521 -0.000840451 + 8 1 0.000806084 0.000215201 -0.000060138 + 9 6 -0.000783114 0.000734862 -0.000153118 + 10 1 -0.000059447 0.000185831 -0.000389329 + 11 1 -0.000073503 -0.000362682 -0.000025100 + 12 1 -0.000055355 -0.000180191 0.000144600 + 13 1 -0.000579250 -0.001782826 0.001662110 + 14 1 0.000501049 0.000129166 -0.000160746 + 15 53 0.000243999 0.000078699 -0.000032665 + 16 35 -0.000040712 -0.000066346 0.000058022 + 17 28 0.000153292 -0.000052290 -0.000045619 + 18 7 0.000256757 0.000287112 -0.000423309 + 19 6 0.000733457 0.001544265 -0.001622306 + 20 6 0.000460727 -0.000495924 0.000240764 + 21 6 -0.000490691 -0.000103731 0.000144789 + 22 6 -0.000070828 -0.000342648 0.000268289 + 23 6 -0.000410681 0.000290145 -0.000293026 + 24 6 -0.000071495 -0.000025416 -0.000014096 + 25 6 0.000011113 0.000001146 -0.000014006 + 26 6 -0.000009712 -0.000018459 0.000016507 + 27 6 0.000051829 0.000062362 -0.000043055 + 28 6 0.000055188 0.000063727 -0.000075681 + 29 7 0.000035182 0.000010128 -0.000048358 + 30 6 0.000687876 0.004678449 -0.002898012 + 31 1 0.000165237 -0.000283320 0.000094198 + 32 1 -0.000091085 -0.000556580 0.000548563 + 33 1 -0.000310244 -0.000131503 0.000233556 + 34 1 -0.000016151 -0.000014458 0.000035574 + 35 1 0.000012664 0.000039526 -0.000009312 + 36 1 0.000028498 0.000038522 -0.000036131 + 37 6 0.000012780 -0.000016995 -0.000043649 + 38 1 -0.000645823 0.000207414 0.005940590 + 39 1 0.000463314 -0.005686695 -0.001367374 + 40 1 -0.001070108 0.000766811 -0.000780121 + 41 1 0.000025614 -0.000003360 -0.000011221 + 42 1 0.000006760 0.000002806 0.000009085 + 43 1 0.000083645 -0.000031368 0.000025536 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005940590 RMS 0.001044105 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 78 Step number 1 out of a maximum of 40 + Point Number: 78 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27087 + NET REACTION COORDINATE UP TO THIS POINT = 21.45405 + # OF POINTS ALONG THE PATH = 78 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.779916 -1.179891 -2.063343 + 2 6 0 0.449463 -0.663595 -2.474526 + 3 6 0 1.621417 -1.147538 -1.897544 + 4 6 0 1.595582 -2.150281 -0.921789 + 5 6 0 0.347364 -2.636103 -0.518133 + 6 6 0 -0.839705 -2.156323 -1.071036 + 7 1 0 0.494938 0.111352 -3.244182 + 8 1 0 2.581457 -0.738492 -2.224404 + 9 6 0 2.867739 -2.713554 -0.360524 + 10 1 0 2.718173 -3.105444 0.657308 + 11 1 0 3.235879 -3.551192 -0.981415 + 12 1 0 3.665135 -1.955461 -0.324607 + 13 1 0 0.284081 -3.410027 0.255738 + 14 1 0 -1.794722 -2.543302 -0.716296 + 15 53 0 -2.535123 -0.494126 -2.959749 + 16 35 0 -2.949938 -1.904320 2.129270 + 17 28 0 -1.610412 -0.196104 1.398421 + 18 7 0 -1.702384 1.423940 0.267844 + 19 6 0 -2.829811 1.985275 -0.199975 + 20 6 0 -2.770008 3.035849 -1.115887 + 21 6 0 -1.534389 3.494652 -1.555394 + 22 6 0 -0.377013 2.910003 -1.055943 + 23 6 0 -0.498559 1.877306 -0.128942 + 24 6 0 0.652327 1.210877 0.513100 + 25 6 0 1.981379 1.573620 0.292166 + 26 6 0 2.979199 0.904198 0.989180 + 27 6 0 2.624100 -0.104017 1.879679 + 28 6 0 1.277172 -0.431784 2.050033 + 29 7 0 0.323619 0.225960 1.368890 + 30 6 0 -4.122288 1.424736 0.290857 + 31 1 0 -3.696664 3.475175 -1.486745 + 32 1 0 -1.471410 4.305025 -2.283164 + 33 1 0 0.603837 3.255395 -1.380511 + 34 1 0 2.233019 2.369689 -0.408018 + 35 1 0 4.028632 1.169086 0.841511 + 36 1 0 3.383653 -0.646051 2.445578 + 37 6 0 0.830532 -1.499193 2.991631 + 38 1 0 -4.189485 1.507070 1.389199 + 39 1 0 -4.171424 0.343943 0.061035 + 40 1 0 -4.982714 1.930680 -0.164057 + 41 1 0 0.148618 -2.199377 2.485310 + 42 1 0 0.245843 -1.060622 3.815326 + 43 1 0 1.682808 -2.047032 3.414108 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395352 0.000000 + 3 C 2.407268 1.393049 0.000000 + 4 C 2.808522 2.436148 1.399378 0.000000 + 5 C 2.403953 2.780052 2.396208 1.398931 0.000000 + 6 C 1.393438 2.420739 2.785298 2.439863 1.394641 + 7 H 2.164934 1.093151 2.160368 3.423435 3.873194 + 8 H 3.394054 2.147922 1.093541 2.159144 3.391675 + 9 C 4.307796 3.810432 2.523521 1.500226 2.526485 + 10 H 4.831803 4.573626 3.400520 2.160114 2.687503 + 11 H 4.787510 4.281555 3.036994 2.157935 3.065214 + 12 H 4.835617 4.078188 2.702527 2.162784 3.392393 + 13 H 3.388766 3.876155 3.397638 2.166463 1.096284 + 14 H 2.168699 3.414826 3.874727 3.419188 2.153233 + 15 I 2.086760 3.028517 4.339591 4.894778 4.342613 + 16 Br 4.776170 5.855790 6.138831 5.480074 4.291439 + 17 Ni 3.693422 4.411503 4.713102 4.413680 3.668741 + 18 N 3.614598 4.063108 4.727479 5.006681 4.615537 + 19 C 4.206243 4.789962 5.701727 6.099831 5.617188 + 20 C 4.757163 5.088888 6.115253 6.781739 6.499720 + 21 C 4.762204 4.698031 5.623709 6.485633 6.496389 + 22 C 4.231361 3.932690 4.600615 5.432826 5.619009 + 23 C 3.628708 3.585623 4.095355 4.608197 4.608461 + 24 C 3.795411 3.532805 3.508911 3.774389 3.994459 + 25 C 4.555765 3.873821 3.511282 3.935729 4.587849 + 26 C 5.271837 4.566706 3.792936 3.859538 4.661789 + 27 C 5.319047 4.899110 4.044963 3.618462 4.164672 + 28 C 4.659521 4.605483 4.026682 3.447657 3.509849 + 29 N 3.869681 3.947024 3.773641 3.537176 3.428239 + 30 C 4.847451 5.736670 6.663020 6.851663 6.092838 + 31 H 5.523542 5.941002 7.058344 7.744210 7.391894 + 32 H 5.532701 5.330437 6.280503 7.275352 7.389353 + 33 H 4.696040 4.071755 4.548473 5.515008 5.959801 + 34 H 4.941396 4.080728 3.868284 4.593518 5.350306 + 35 H 6.089171 5.212032 4.320168 4.477405 5.466245 + 36 H 6.160411 5.728630 4.713775 4.098666 4.686463 + 37 C 5.314909 5.542772 4.965198 4.040306 3.720815 + 38 H 5.546617 6.415606 7.184442 7.223841 6.433257 + 39 H 4.282216 5.366265 6.294248 6.359673 5.443855 + 40 H 5.562953 6.448029 7.489656 7.778327 7.027845 + 41 H 4.753080 5.200876 4.741826 3.701950 3.041529 + 42 H 5.968682 6.305659 5.876788 5.044740 4.612083 + 43 H 6.067900 6.173415 5.387625 4.338002 4.194393 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.412651 0.000000 + 8 H 3.878770 2.473003 0.000000 + 9 C 3.815819 4.682495 2.730728 0.000000 + 10 H 4.067739 5.523782 3.731677 1.100876 0.000000 + 11 H 4.308605 5.103636 3.143974 1.105745 1.775422 + 12 H 4.570677 4.779726 2.502918 1.100835 1.784196 + 13 H 2.143594 4.969306 4.308844 2.745931 2.485725 + 14 H 1.089793 4.322028 4.968165 4.679113 4.750685 + 15 I 3.033905 3.103026 5.174924 6.393179 6.891966 + 16 Br 3.841686 6.693586 7.135122 6.379600 5.978031 + 17 Ni 3.245715 5.106935 5.566939 5.430034 5.267842 + 18 N 3.918559 4.345738 5.407283 6.196751 6.341003 + 19 C 4.676762 4.881879 6.387413 7.386937 7.578290 + 20 C 5.539561 4.872596 6.641735 8.087669 8.424953 + 21 C 5.714080 4.291491 5.941993 7.703783 8.157304 + 22 C 5.087434 3.658024 4.840389 6.529657 6.978611 + 23 C 4.156211 3.716228 4.551908 5.697507 5.982754 + 24 C 4.009200 3.918021 3.874985 4.590471 4.787394 + 25 C 4.871274 4.105300 3.469738 4.426229 4.750772 + 26 C 5.309925 4.972073 3.630944 3.862933 4.031811 + 27 C 4.991656 5.552807 4.153056 3.447833 3.242161 + 28 C 4.146839 5.379182 4.479513 3.680646 3.341351 + 29 N 3.603032 4.617674 4.351984 4.254898 4.163951 + 30 C 5.045204 5.961564 7.479726 8.149246 8.212717 + 31 H 6.328412 5.654504 7.596969 9.091761 9.436718 + 32 H 6.604342 4.730431 6.470414 8.472615 9.006333 + 33 H 5.609482 3.656520 4.535887 6.464826 7.005955 + 34 H 5.510536 4.020551 3.616829 5.122937 5.598873 + 35 H 6.198136 5.504423 3.890116 4.226991 4.474689 + 36 H 5.699496 6.425862 4.739282 3.523484 3.112779 + 37 C 4.441484 6.449173 5.554406 4.106315 3.404746 + 38 H 5.540238 6.734988 7.996645 8.407116 8.338266 + 39 H 4.316627 5.723066 7.210846 7.686079 7.727895 + 40 H 5.889883 6.542308 8.281678 9.123437 9.238010 + 41 H 3.691372 6.187606 5.498572 3.969479 3.281031 + 42 H 5.124013 7.160462 6.483610 5.200408 4.501865 + 43 H 5.146992 7.099470 5.857701 4.012001 3.129243 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.778206 0.000000 + 13 H 3.203683 3.726136 0.000000 + 14 H 5.137419 5.505362 2.453056 0.000000 + 15 I 6.823776 6.893669 5.175881 3.127362 0.000000 + 16 Br 7.117084 7.055730 4.029412 3.136889 5.297059 + 17 Ni 6.356632 5.821990 3.901811 3.164701 4.465148 + 18 N 7.120325 6.370370 5.226225 4.088529 3.845750 + 19 C 8.249589 7.597977 6.246061 4.673971 3.721642 + 20 C 8.915036 8.182320 7.263480 5.677833 3.989451 + 21 C 8.528120 7.632406 7.366249 6.101536 4.345576 + 22 C 7.403080 6.367618 6.488477 5.644803 4.457579 + 23 C 6.643894 5.662573 5.358768 4.644006 4.217196 + 24 C 5.620109 4.450221 4.642693 4.646861 5.012738 + 25 C 5.427659 3.958517 5.264873 5.676705 5.937113 + 26 C 4.878487 3.220900 5.139468 6.130597 6.925106 + 27 C 4.521410 3.061123 4.363780 5.675842 7.084478 + 28 C 4.770421 3.696333 3.616028 4.641941 6.295665 + 29 N 5.317148 4.335004 3.802772 4.062534 5.237179 + 30 C 8.973358 8.511668 6.541579 4.709272 4.094821 + 31 H 9.883590 9.221630 8.141780 6.358698 4.390247 + 32 H 9.250582 8.331490 8.309621 7.032722 4.961965 + 33 H 7.308663 6.135104 6.870765 6.310242 5.138674 + 34 H 6.032524 4.556845 6.135474 6.360441 6.119472 + 35 H 5.121771 3.354811 5.944162 7.079550 7.765225 + 36 H 4.495104 3.076965 4.694924 6.357088 8.017016 + 37 C 5.077548 4.386410 3.381569 4.661636 6.910623 + 38 H 9.292032 8.753360 6.743543 5.154951 5.065081 + 39 H 8.433677 8.176041 5.829385 3.819573 3.536237 + 40 H 9.912833 9.482255 7.512557 5.521302 4.436922 + 41 H 4.834952 4.507885 2.540672 3.761002 6.305474 + 42 H 6.176729 5.443468 4.265189 5.186313 7.345497 + 43 H 4.898484 4.232729 3.713421 5.422152 7.799263 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.290518 0.000000 + 18 N 4.012308 1.977677 0.000000 + 19 C 4.535280 2.966516 1.343519 0.000000 + 20 C 5.913434 4.255811 2.377559 1.395055 0.000000 + 21 C 6.688007 4.727841 2.764103 2.406968 1.389395 + 22 C 6.320067 4.146454 2.391109 2.757539 2.397051 + 23 C 5.040781 2.805010 1.346169 2.334831 2.734184 + 24 C 5.029192 2.807735 2.377017 3.637781 4.206720 + 25 C 6.307845 4.154117 3.686882 4.853783 5.166856 + 26 C 6.658997 4.737370 4.765257 6.027222 6.482948 + 27 C 5.862874 4.262768 4.863243 6.199617 6.923047 + 28 C 4.476953 2.969560 3.936707 5.269917 6.198967 + 29 N 3.979001 1.979770 2.598489 3.937087 4.862111 + 30 C 3.979545 3.187999 2.420014 1.491851 2.530470 + 31 H 6.524733 5.114188 3.356085 2.151050 1.090521 + 32 H 7.759613 5.816662 3.855080 3.400907 2.158633 + 33 H 7.181264 4.953606 3.374901 3.846662 3.391320 + 34 H 7.181088 4.961701 4.103489 5.081663 5.096579 + 35 H 7.733343 5.828612 5.765291 6.984919 7.316947 + 36 H 6.465112 5.122468 5.907212 7.247755 8.006745 + 37 C 3.898686 3.192894 4.730685 5.977121 7.099451 + 38 H 3.704290 3.090712 2.729472 2.145429 3.259991 + 39 H 3.290032 2.939223 2.702837 2.135890 3.255069 + 40 H 4.909048 4.282168 3.347221 2.153895 2.650179 + 41 H 3.132870 2.878996 4.633766 5.795956 6.992467 + 42 H 3.710476 3.167729 4.749028 5.904217 7.084723 + 43 H 4.809731 4.281849 5.779805 7.048746 8.135361 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389527 0.000000 + 23 C 2.392388 1.393044 0.000000 + 24 C 3.778363 2.531495 1.476781 0.000000 + 25 C 4.411855 3.027430 2.533703 1.395268 0.000000 + 26 C 5.792909 4.412476 3.780468 2.394794 1.389100 + 27 C 6.484072 5.168064 4.208468 2.735759 2.397448 + 28 C 6.026681 4.852933 3.637726 2.334723 2.758197 + 29 N 4.763191 3.684399 2.376220 1.345544 2.392423 + 30 C 3.793470 4.248174 3.675930 4.784567 6.105483 + 31 H 2.163452 3.394863 3.824224 5.295295 6.246648 + 32 H 1.091018 2.156354 3.388353 4.680075 5.100456 + 33 H 2.158666 1.089361 2.163524 2.787143 2.742961 + 34 H 4.095776 2.742993 2.789596 2.165616 1.089636 + 35 H 6.488499 5.103022 4.683889 3.392497 2.157933 + 36 H 7.572341 6.248902 5.297835 3.826591 3.395658 + 37 C 7.155891 6.105902 4.785938 3.676867 4.248969 + 38 H 4.435160 4.741507 4.008086 4.929343 6.267971 + 39 H 4.415174 4.714856 3.984624 4.921840 6.278735 + 40 H 4.033952 4.792391 4.484610 5.721044 6.988148 + 41 H 7.182045 6.238792 4.885948 3.971545 4.733328 + 42 H 7.263910 6.315306 4.974214 4.028602 4.729056 + 43 H 8.109043 6.985443 5.719439 4.482378 4.790071 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391251 0.000000 + 28 C 2.409803 1.396663 0.000000 + 29 N 2.767000 2.379496 1.343818 0.000000 + 30 C 7.154700 7.097549 5.974575 4.729198 0.000000 + 31 H 7.570157 8.005966 7.246529 5.905483 2.746876 + 32 H 6.487047 7.317249 6.983457 5.761806 4.684955 + 33 H 4.097061 5.098623 5.081073 4.100635 5.336764 + 34 H 2.157918 3.392009 3.847585 3.376209 6.463071 + 35 H 1.092375 2.161318 3.404973 3.859370 8.173499 + 36 H 2.165167 1.091312 2.153979 3.359087 8.078993 + 37 C 3.795111 2.529791 1.491796 2.422065 6.354051 + 38 H 7.205102 7.018626 5.837825 4.691456 1.103472 + 39 H 7.232340 7.048921 5.851929 4.682929 1.106050 + 40 H 8.110220 8.135138 7.047667 5.780412 1.096931 + 41 H 4.459010 3.299293 2.141842 2.675682 6.015850 + 42 H 4.395321 3.212153 2.139004 2.765211 6.138360 + 43 H 4.033690 2.648737 2.152734 3.346162 7.450303 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.504933 0.000000 + 33 H 4.307424 2.494626 0.000000 + 34 H 6.127552 4.580884 2.093908 0.000000 + 35 H 8.391604 7.060324 4.584679 2.495395 0.000000 + 36 H 9.087275 8.393199 6.130874 4.308324 2.506741 + 37 C 8.080575 8.173821 6.463213 5.337868 4.687278 + 38 H 3.519569 5.357493 5.805503 6.724779 8.243278 + 39 H 3.525001 5.336245 5.775615 6.733539 8.278341 + 40 H 2.406012 4.738922 5.868917 7.233190 9.099206 + 41 H 7.922370 8.226183 6.701219 5.795898 5.394731 + 42 H 8.014286 8.302452 6.764088 5.792455 5.303270 + 43 H 9.135199 9.097067 7.229680 5.866754 4.739679 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.746717 0.000000 + 38 H 7.943820 6.066793 0.000000 + 39 H 7.984067 6.083182 1.765563 0.000000 + 40 H 9.134869 7.450921 1.794788 1.796272 0.000000 + 41 H 3.588851 1.100739 5.810193 5.568514 7.099794 + 42 H 3.448757 1.101217 5.670209 5.964877 7.219500 + 43 H 2.407004 1.097720 7.156516 7.157646 8.547200 + 41 42 43 + 41 H 0.000000 + 42 H 1.753613 0.000000 + 43 H 1.799893 1.788533 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1707352 0.1378264 0.1206521 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3602.1371781682 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3602.0652598730 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24490 LenP2D= 63711. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.010102 0.010304 -0.004331 + Rot= 0.999999 -0.001418 0.000741 -0.000040 Ang= -0.18 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 4 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25892667 A.U. after 22 cycles + NFock= 22 Conv=0.54D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7800 S= 0.5149 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7800, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24490 LenP2D= 63711. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000384333 0.001057121 -0.000976550 + 2 6 0.000074341 0.000583897 -0.000467818 + 3 6 -0.000068278 0.000747782 -0.000677399 + 4 6 -0.000461879 -0.000821092 0.000263136 + 5 6 -0.000645533 -0.001211968 0.001036364 + 6 6 0.000918712 -0.000444915 0.000527064 + 7 1 -0.000151193 -0.000797864 0.000798837 + 8 1 0.000104310 -0.000006735 0.000027581 + 9 6 0.000821388 -0.001312449 0.000311403 + 10 1 0.000307632 0.000430470 -0.000664638 + 11 1 -0.000711035 0.001391454 0.000849529 + 12 1 -0.000727263 -0.000642033 -0.000059503 + 13 1 0.000369416 0.001448864 -0.001390262 + 14 1 -0.000922544 -0.000213961 0.000169248 + 15 53 0.000676092 -0.000353396 0.000399142 + 16 35 0.000089949 0.000055372 -0.000060754 + 17 28 -0.000125279 0.000112999 0.000010516 + 18 7 -0.000180043 -0.000438116 0.000524743 + 19 6 -0.000649394 -0.001551148 0.001257449 + 20 6 -0.000404339 0.000922417 -0.000459193 + 21 6 0.000384711 0.000287649 -0.000244568 + 22 6 0.000173276 0.000414007 -0.000271148 + 23 6 0.000527110 -0.000421314 0.000372088 + 24 6 0.000096231 -0.000053134 0.000069882 + 25 6 -0.000040445 -0.000058592 0.000072502 + 26 6 -0.000095858 0.000033397 -0.000014917 + 27 6 -0.000050260 0.000034838 -0.000074306 + 28 6 -0.000027424 0.000055010 -0.000049762 + 29 7 0.000105095 0.000093870 -0.000042768 + 30 6 0.000518084 -0.003395666 0.000824402 + 31 1 -0.000227069 0.000267796 -0.000155905 + 32 1 -0.000012822 0.000519775 -0.000500555 + 33 1 0.000140249 0.000102278 -0.000143143 + 34 1 -0.000049811 -0.000030028 0.000031853 + 35 1 -0.000121824 -0.000003828 -0.000007369 + 36 1 -0.000070612 0.000068759 -0.000070997 + 37 6 0.000042937 0.000044545 -0.000122954 + 38 1 0.000219402 -0.000082701 -0.001810490 + 39 1 -0.000212400 0.002768363 0.000840848 + 40 1 -0.000079414 0.000354239 -0.000082811 + 41 1 0.000055971 -0.000000511 -0.000020241 + 42 1 0.000017295 0.000009902 0.000021297 + 43 1 0.000008187 0.000034646 -0.000039834 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003395666 RMS 0.000659273 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 79 Step number 1 out of a maximum of 40 + Point Number: 79 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26814 + NET REACTION COORDINATE UP TO THIS POINT = 21.72219 + # OF POINTS ALONG THE PATH = 79 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.766022 -1.173293 -2.068257 + 2 6 0 0.468545 -0.662960 -2.467084 + 3 6 0 1.631766 -1.158300 -1.882356 + 4 6 0 1.585206 -2.168819 -0.910333 + 5 6 0 0.331327 -2.648142 -0.518580 + 6 6 0 -0.846233 -2.156600 -1.079032 + 7 1 0 0.519354 0.111580 -3.230690 + 8 1 0 2.600924 -0.755340 -2.195706 + 9 6 0 2.848971 -2.738117 -0.336763 + 10 1 0 2.699531 -3.121616 0.680589 + 11 1 0 3.214388 -3.571315 -0.954790 + 12 1 0 3.643806 -1.981871 -0.303106 + 13 1 0 0.267459 -3.416710 0.249210 + 14 1 0 -1.815037 -2.534818 -0.738104 + 15 53 0 -2.508671 -0.479791 -2.972138 + 16 35 0 -2.938606 -1.906683 2.127187 + 17 28 0 -1.603757 -0.197860 1.391469 + 18 7 0 -1.700659 1.418382 0.261873 + 19 6 0 -2.832197 1.975598 -0.200886 + 20 6 0 -2.779229 3.041375 -1.106689 + 21 6 0 -1.545691 3.510396 -1.546557 + 22 6 0 -0.384298 2.924650 -1.054438 + 23 6 0 -0.498907 1.882566 -0.133755 + 24 6 0 0.654237 1.218326 0.505318 + 25 6 0 1.981564 1.585390 0.284411 + 26 6 0 2.981475 0.917347 0.978906 + 27 6 0 2.629970 -0.093541 1.867160 + 28 6 0 1.284405 -0.425242 2.038101 + 29 7 0 0.328844 0.231020 1.359262 + 30 6 0 -4.120632 1.407102 0.289223 + 31 1 0 -3.708694 3.481729 -1.471879 + 32 1 0 -1.488547 4.328451 -2.269191 + 33 1 0 0.594728 3.276254 -1.379857 + 34 1 0 2.229835 2.383599 -0.414207 + 35 1 0 4.029729 1.185237 0.831029 + 36 1 0 3.391067 -0.634459 2.431370 + 37 6 0 0.842482 -1.495822 2.977979 + 38 1 0 -4.178297 1.479018 1.387560 + 39 1 0 -4.180224 0.334582 0.052454 + 40 1 0 -4.981744 1.928857 -0.151840 + 41 1 0 0.162773 -2.197748 2.471311 + 42 1 0 0.257646 -1.061192 3.803701 + 43 1 0 1.697414 -2.041216 3.398126 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394151 0.000000 + 3 C 2.405030 1.392965 0.000000 + 4 C 2.803592 2.436805 1.402906 0.000000 + 5 C 2.404340 2.785039 2.402219 1.398368 0.000000 + 6 C 1.397102 2.426168 2.789697 2.437314 1.393688 + 7 H 2.157392 1.088847 2.160569 3.423495 3.873882 + 8 H 3.395180 2.151562 1.095368 2.163744 3.398017 + 9 C 4.302896 3.809327 2.523146 1.500062 2.525804 + 10 H 4.833443 4.574946 3.400503 2.163463 2.696400 + 11 H 4.778491 4.276121 3.031124 2.150164 3.058524 + 12 H 4.818312 4.062586 2.687118 2.154416 3.385685 + 13 H 3.386983 3.873219 3.391950 2.153654 1.088246 + 14 H 2.173359 3.421691 3.883885 3.424218 2.160535 + 15 I 2.082012 3.025301 4.334884 4.885047 4.334430 + 16 Br 4.781185 5.853447 6.125749 5.455283 4.271101 + 17 Ni 3.690931 4.404451 4.702019 4.399142 3.660153 + 18 N 3.608300 4.060127 4.726739 5.003896 4.612449 + 19 C 4.203769 4.795054 5.707506 6.098603 5.611398 + 20 C 4.768757 5.110852 6.139691 6.799483 6.510916 + 21 C 4.776714 4.724554 5.657359 6.516193 6.519779 + 22 C 4.238712 3.948905 4.628222 5.462887 5.644047 + 23 C 3.626558 3.586097 4.104173 4.621723 4.622196 + 24 C 3.789494 3.522626 3.507834 3.787284 4.012756 + 25 C 4.549132 3.861998 3.513555 3.959621 4.614203 + 26 C 5.263051 4.548300 3.783761 3.878558 4.688119 + 27 C 5.309061 4.876645 4.023555 3.621157 4.183480 + 28 C 4.650377 4.584630 4.003501 3.438576 3.519412 + 29 N 3.862475 3.931875 3.759774 3.533940 3.437422 + 30 C 4.844540 5.739594 6.662367 6.839791 6.075977 + 31 H 5.539334 5.968099 7.086528 7.763337 7.403098 + 32 H 5.552622 5.365031 6.323799 7.314983 7.419530 + 33 H 4.703616 4.088446 4.581836 5.554307 5.992466 + 34 H 4.935840 4.074060 3.880489 4.624521 5.379000 + 35 H 6.080111 5.193786 4.313334 4.500859 5.494945 + 36 H 6.149664 5.704103 4.688046 4.096629 4.703098 + 37 C 5.306205 5.521069 4.935559 4.015412 3.716860 + 38 H 5.533629 6.406207 7.169702 7.197568 6.403400 + 39 H 4.292770 5.380912 6.304872 6.358785 5.438456 + 40 H 5.573895 6.464018 7.500916 7.777602 7.022260 + 41 H 4.745508 5.180426 4.710924 3.668742 3.028319 + 42 H 5.961573 6.286956 5.850545 5.021092 4.604993 + 43 H 6.058312 6.149016 5.354189 4.311808 4.192271 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411613 0.000000 + 8 H 3.885020 2.481063 0.000000 + 9 C 3.813615 4.682169 2.729212 0.000000 + 10 H 4.074305 5.523118 3.725863 1.097456 0.000000 + 11 H 4.301801 5.099671 3.137821 1.099866 1.772505 + 12 H 4.559938 4.766076 2.484736 1.097635 1.777169 + 13 H 2.142991 4.962055 4.301809 2.732775 2.487598 + 14 H 1.094469 4.320392 4.979142 4.685656 4.768474 + 15 I 3.026424 3.096047 5.175590 6.383539 6.888180 + 16 Br 3.836707 6.688626 7.120349 6.344949 5.946199 + 17 Ni 3.242512 5.095852 5.554993 5.409850 5.250902 + 18 N 3.912616 4.339837 5.410025 6.191444 6.336289 + 19 C 4.668004 4.887450 6.399698 7.383309 7.573546 + 20 C 5.545826 4.896502 6.674358 8.103823 8.437631 + 21 C 5.729107 4.318873 5.984338 7.734376 8.183255 + 22 C 5.102264 3.669608 4.874050 6.560184 7.005544 + 23 C 4.162818 3.710021 4.562800 5.709660 5.994581 + 24 C 4.018918 3.898825 3.870462 4.602108 4.800941 + 25 C 4.884455 4.082414 3.466065 4.453197 4.777900 + 26 C 5.323120 4.942874 3.608443 3.887282 4.059766 + 27 C 5.002024 5.521309 4.116515 3.449496 3.253002 + 28 C 4.153762 5.351042 4.446044 3.665684 3.334044 + 29 N 3.609268 4.595456 4.332788 4.247743 4.161840 + 30 C 5.029293 5.966376 7.485342 8.133270 8.196162 + 31 H 6.335517 5.685746 7.634655 9.109223 9.450007 + 32 H 6.624571 4.768454 6.524884 8.513797 9.041277 + 33 H 5.628745 3.666937 4.576482 6.507098 7.043321 + 34 H 5.524273 4.002548 3.628276 5.159583 5.632635 + 35 H 6.212183 5.474763 3.868908 4.260356 4.510104 + 36 H 5.709163 6.392357 4.695612 3.518779 3.119199 + 37 C 4.443841 6.421505 5.514295 4.069006 3.371918 + 38 H 5.514023 6.728005 7.986863 8.374964 8.304827 + 39 H 4.312974 5.737142 7.226763 7.681312 7.724692 + 40 H 5.886688 6.560785 8.299347 9.117837 9.230503 + 41 H 3.691168 6.162221 5.459502 3.923384 3.239653 + 42 H 5.124407 7.136284 6.448052 5.164348 4.467883 + 43 H 5.150572 7.068491 5.810401 3.970032 3.091360 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.770712 0.000000 + 13 H 3.187148 3.709924 0.000000 + 14 H 5.139688 5.503993 2.467653 0.000000 + 15 I 6.810332 6.872623 5.168121 3.113707 0.000000 + 16 Br 7.080177 7.017130 4.010714 3.141155 5.312624 + 17 Ni 6.332428 5.795791 3.894509 3.168768 4.465358 + 18 N 7.108799 6.359577 5.220322 4.079316 3.835983 + 19 C 8.240012 7.590166 6.235980 4.654790 3.716644 + 20 C 8.926040 8.193542 7.268262 5.670930 3.993960 + 21 C 8.553313 7.657809 7.382214 6.104977 4.345251 + 22 C 7.426845 6.392501 6.506699 5.652687 4.447556 + 23 C 6.648870 5.667859 5.368082 4.648733 4.204319 + 24 C 5.623784 4.453351 4.658191 4.661491 4.998029 + 25 C 5.444913 3.979143 5.287759 5.695246 5.918808 + 26 C 4.893006 3.238472 5.165500 6.154030 6.906841 + 27 C 4.516620 3.050198 4.386647 5.701344 7.069203 + 28 C 4.751842 3.670302 3.630866 4.665208 6.284338 + 29 N 5.304616 4.318486 3.813386 4.079832 5.226640 + 30 C 8.951800 8.492496 6.521205 4.680802 4.098202 + 31 H 9.896559 9.234512 8.146190 6.350055 4.402781 + 32 H 9.287171 8.368196 8.331472 7.039551 4.965278 + 33 H 7.343875 6.172856 6.896139 6.323557 5.125848 + 34 H 6.059915 4.590096 6.159109 6.376262 6.098808 + 35 H 5.145747 3.386115 5.972529 7.103681 7.745133 + 36 H 4.485801 3.058881 4.718015 6.384391 8.001795 + 37 C 5.039869 4.341564 3.386243 4.685210 6.904089 + 38 H 9.254418 8.719025 6.710346 5.119993 5.062761 + 39 H 8.423232 8.167485 5.821751 3.801650 3.550415 + 40 H 9.903191 9.471895 7.502670 5.504192 4.457775 + 41 H 4.789280 4.456634 2.536643 3.784930 6.302311 + 42 H 6.138915 5.401814 4.264149 5.205342 7.341834 + 43 H 4.856984 4.182234 3.721885 5.448794 7.791628 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.289799 0.000000 + 18 N 4.008487 1.974238 0.000000 + 19 C 4.528063 2.961180 1.343509 0.000000 + 20 C 5.913259 4.256193 2.381257 1.399701 0.000000 + 21 C 6.691887 4.731441 2.769649 2.412785 1.391072 + 22 C 6.323686 4.149652 2.394645 2.760699 2.398344 + 23 C 5.042063 2.806275 1.347663 2.336108 2.736659 + 24 C 5.030373 2.808804 2.375883 3.636950 4.208416 + 25 C 6.308602 4.154525 3.686076 4.853871 5.169159 + 26 C 6.658907 4.736902 4.763144 6.025826 6.484359 + 27 C 5.862093 4.261644 4.859754 6.196243 6.923216 + 28 C 4.476206 2.968386 3.932498 5.265312 6.198408 + 29 N 3.979411 1.979879 2.594797 3.933166 4.862009 + 30 C 3.969442 3.182061 2.420155 1.491128 2.533531 + 31 H 6.525435 5.115555 3.360878 2.156873 1.091412 + 32 H 7.765804 5.822474 3.862613 3.408694 2.161906 + 33 H 7.186560 4.958130 3.378722 3.850388 3.393136 + 34 H 7.181781 4.961937 4.103353 5.082926 5.099306 + 35 H 7.732896 5.827797 5.763301 6.983950 7.318601 + 36 H 6.463423 5.120574 5.903096 7.243631 8.006383 + 37 C 3.897343 3.191521 4.726244 5.971534 7.098413 + 38 H 3.680605 3.072490 2.722047 2.140500 3.258777 + 39 H 3.296878 2.952057 2.714170 2.138759 3.260847 + 40 H 4.907112 4.279665 3.346232 2.150615 2.645847 + 41 H 3.133957 2.878583 4.629297 5.790277 6.993273 + 42 H 3.706964 3.166863 4.746345 5.899656 7.082767 + 43 H 4.808956 4.280462 5.775101 7.043086 8.134275 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390724 0.000000 + 23 C 2.396162 1.395253 0.000000 + 24 C 3.781991 2.534351 1.476269 0.000000 + 25 C 4.415837 3.030418 2.532965 1.394752 0.000000 + 26 C 5.796300 4.414995 3.779249 2.393932 1.388678 + 27 C 6.486753 5.170205 4.206963 2.734800 2.396734 + 28 C 6.028969 4.854909 3.636364 2.334064 2.757554 + 29 N 4.765708 3.686483 2.375264 1.345316 2.391883 + 30 C 3.797928 4.250715 3.677209 4.783483 6.104802 + 31 H 2.164482 3.396499 3.827614 5.297874 6.249775 + 32 H 1.093014 2.160012 3.394381 4.686396 5.107538 + 33 H 2.159630 1.089960 2.165911 2.791504 2.748113 + 34 H 4.099571 2.745236 2.788498 2.164693 1.089423 + 35 H 6.491886 5.105309 4.682481 3.391332 2.157289 + 36 H 7.574648 6.250719 5.295959 3.825275 3.394681 + 37 C 7.158004 6.107860 4.784948 3.676424 4.248139 + 38 H 4.434654 4.737893 4.001894 4.919318 6.258764 + 39 H 4.425313 4.726808 3.997877 4.935392 6.291736 + 40 H 4.031497 4.789865 4.483112 5.718478 6.985409 + 41 H 7.186447 6.242528 4.886017 3.971930 4.733145 + 42 H 7.264757 6.316687 4.974098 4.028997 4.728815 + 43 H 8.110981 6.987036 5.717874 4.481202 4.788343 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.390843 0.000000 + 28 C 2.409250 1.396350 0.000000 + 29 N 2.766255 2.378757 1.343354 0.000000 + 30 C 7.152304 7.093127 5.969128 4.725039 0.000000 + 31 H 7.572368 8.006897 7.246753 5.906283 2.752318 + 32 H 6.493602 7.322950 6.988536 5.766934 4.691229 + 33 H 4.101801 5.103024 5.085191 4.104500 5.339867 + 34 H 2.157689 3.391307 3.846718 3.375286 6.463497 + 35 H 1.092003 2.160594 3.404038 3.858253 8.171363 + 36 H 2.164606 1.090960 2.153243 3.357928 8.073561 + 37 C 3.794070 2.528918 1.491579 2.421994 6.347353 + 38 H 7.193386 7.003961 5.821557 4.676817 1.102198 + 39 H 7.244850 7.060821 5.863642 4.695760 1.099959 + 40 H 8.106454 8.130477 7.042887 5.776541 1.099217 + 41 H 4.458270 3.298447 2.141846 2.676406 6.008662 + 42 H 4.394693 3.211614 2.139160 2.765893 6.132973 + 43 H 4.031691 2.647066 2.152119 3.345595 7.443510 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506331 0.000000 + 33 H 4.309307 2.497613 0.000000 + 34 H 6.131124 4.588005 2.098306 0.000000 + 35 H 8.394073 7.067004 4.589075 2.495256 0.000000 + 36 H 9.087627 8.398594 6.135034 4.307486 2.506048 + 37 C 8.080251 8.178549 6.467212 5.336814 4.685725 + 38 H 3.522466 5.359650 5.802622 6.717796 8.232116 + 39 H 3.528522 5.346601 5.788360 6.745746 8.290544 + 40 H 2.403034 4.737473 5.866902 7.230664 9.095365 + 41 H 7.924233 8.233498 6.706920 5.795489 5.393372 + 42 H 8.012598 8.305267 6.767299 5.791965 5.302059 + 43 H 9.134871 9.101730 7.233293 5.864839 4.737054 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.745180 0.000000 + 38 H 7.927900 6.048746 0.000000 + 39 H 7.995169 6.093985 1.758479 0.000000 + 40 H 9.129487 7.446194 1.793777 1.796075 0.000000 + 41 H 3.587109 1.100644 5.791202 5.578995 7.097595 + 42 H 3.447277 1.101251 5.654024 5.976180 7.213730 + 43 H 2.404588 1.097673 7.138515 7.168302 8.542534 + 41 42 43 + 41 H 0.000000 + 42 H 1.753860 0.000000 + 43 H 1.799614 1.788259 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1707644 0.1378490 0.1208959 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3603.4333426439 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3603.3613751842 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24489 LenP2D= 63699. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.27D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.013030 0.005033 -0.003401 + Rot= 0.999999 -0.000657 0.000884 -0.000227 Ang= -0.13 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7800 S= 0.5149 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 3 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25895839 A.U. after 22 cycles + NFock= 22 Conv=0.69D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7802, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest beta MO coefficient is 0.10000067D+02 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24489 LenP2D= 63699. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000617378 -0.001974689 0.001818399 + 2 6 0.000271595 -0.001597115 0.001474981 + 3 6 0.000351060 -0.001219869 0.001131769 + 4 6 0.000432513 0.002051132 -0.001260377 + 5 6 0.000484379 0.002583975 -0.002393452 + 6 6 -0.001462813 0.000781356 -0.000888855 + 7 1 0.000553640 0.001386320 -0.001209086 + 8 1 -0.001097609 -0.000457133 0.000348807 + 9 6 -0.000777743 0.001558514 -0.000631433 + 10 1 -0.000619547 -0.000635899 0.001125017 + 11 1 0.000705314 -0.001778086 -0.000718837 + 12 1 0.001143154 0.000580020 0.000115037 + 13 1 -0.001018432 -0.002555286 0.002287386 + 14 1 0.002231652 0.000656473 -0.000539492 + 15 53 -0.000588883 0.000482365 -0.000518722 + 16 35 -0.000009393 -0.000025916 0.000036156 + 17 28 0.000098986 -0.000155181 -0.000007647 + 18 7 0.000152978 0.000652560 -0.000589553 + 19 6 0.000462742 0.001520622 -0.000890345 + 20 6 0.000409114 -0.001223262 0.000645010 + 21 6 -0.000396936 -0.000328392 0.000287874 + 22 6 -0.000248441 -0.000597732 0.000451098 + 23 6 -0.000598617 0.000656144 -0.000507762 + 24 6 -0.000115673 0.000153298 -0.000128291 + 25 6 0.000028666 0.000137688 -0.000121971 + 26 6 0.000112151 0.000046702 -0.000042667 + 27 6 0.000054452 -0.000032348 0.000044204 + 28 6 0.000037836 -0.000103172 0.000053965 + 29 7 -0.000114968 -0.000118714 0.000062725 + 30 6 -0.001009279 0.001831355 0.000790065 + 31 1 0.000150192 -0.000179173 0.000200101 + 32 1 -0.000027652 -0.000488515 0.000521938 + 33 1 -0.000144234 -0.000040997 0.000115438 + 34 1 0.000016573 0.000086452 -0.000074283 + 35 1 0.000128342 0.000067686 -0.000041267 + 36 1 0.000125273 -0.000044482 0.000039555 + 37 6 0.000039605 -0.000022660 0.000025379 + 38 1 0.000030330 -0.000006854 -0.000862853 + 39 1 0.000040327 -0.000787416 -0.000527465 + 40 1 0.000759928 -0.000868221 0.000459984 + 41 1 0.000001291 0.000001199 -0.000037574 + 42 1 -0.000005778 0.000007362 -0.000030172 + 43 1 0.000031287 -0.000000110 -0.000012785 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002583975 RMS 0.000838195 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 80 Step number 1 out of a maximum of 40 + Point Number: 80 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27715 + NET REACTION COORDINATE UP TO THIS POINT = 21.99934 + # OF POINTS ALONG THE PATH = 80 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.764484 -1.170181 -2.072971 + 2 6 0 0.480009 -0.666907 -2.457172 + 3 6 0 1.635779 -1.168226 -1.864778 + 4 6 0 1.584798 -2.174195 -0.898722 + 5 6 0 0.322232 -2.647506 -0.522249 + 6 6 0 -0.849035 -2.150204 -1.090972 + 7 1 0 0.555723 0.118268 -3.220627 + 8 1 0 2.600330 -0.767106 -2.174910 + 9 6 0 2.839510 -2.757541 -0.318266 + 10 1 0 2.669162 -3.137372 0.702110 + 11 1 0 3.196747 -3.610633 -0.926370 + 12 1 0 3.652969 -2.015409 -0.281550 + 13 1 0 0.223434 -3.433706 0.246667 + 14 1 0 -1.805851 -2.531110 -0.751155 + 15 53 0 -2.493759 -0.452916 -2.996109 + 16 35 0 -2.927928 -1.912349 2.124116 + 17 28 0 -1.596451 -0.202039 1.385538 + 18 7 0 -1.702231 1.419930 0.260888 + 19 6 0 -2.835949 1.975329 -0.197988 + 20 6 0 -2.787347 3.040815 -1.099475 + 21 6 0 -1.556766 3.516619 -1.537144 + 22 6 0 -0.392753 2.933598 -1.049663 + 23 6 0 -0.503124 1.888868 -0.134075 + 24 6 0 0.654239 1.226128 0.500034 + 25 6 0 1.980248 1.598220 0.277186 + 26 6 0 2.984127 0.931283 0.967884 + 27 6 0 2.637857 -0.083223 1.854666 + 28 6 0 1.293512 -0.420213 2.027068 + 29 7 0 0.334207 0.234462 1.351488 + 30 6 0 -4.122790 1.400943 0.290290 + 31 1 0 -3.718668 3.480670 -1.459728 + 32 1 0 -1.503092 4.339420 -2.253517 + 33 1 0 0.584311 3.291983 -1.373502 + 34 1 0 2.224859 2.398901 -0.420152 + 35 1 0 4.031464 1.203081 0.818483 + 36 1 0 3.402100 -0.622996 2.416304 + 37 6 0 0.855856 -1.494104 2.965054 + 38 1 0 -4.183730 1.478521 1.383245 + 39 1 0 -4.175885 0.327436 0.053912 + 40 1 0 -4.983570 1.910785 -0.156087 + 41 1 0 0.178353 -2.197296 2.457125 + 42 1 0 0.269156 -1.062783 3.790922 + 43 1 0 1.712430 -2.037245 3.384203 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396301 0.000000 + 3 C 2.409276 1.392141 0.000000 + 4 C 2.811766 2.433360 1.395649 0.000000 + 5 C 2.401703 2.773372 2.390828 1.399938 0.000000 + 6 C 1.389934 2.415167 2.781611 2.441532 1.393780 + 7 H 2.172594 1.097769 2.158684 3.421348 3.871081 + 8 H 3.390403 2.141372 1.089696 2.154034 3.384808 + 9 C 4.311319 3.809582 2.523210 1.500508 2.527925 + 10 H 4.833304 4.569097 3.396222 2.160143 2.692044 + 11 H 4.791853 4.288304 3.046733 2.159282 3.058392 + 12 H 4.841228 4.076698 2.700627 2.164127 3.398719 + 13 H 3.388251 3.877081 3.403721 2.179815 1.104130 + 14 H 2.164202 3.407477 3.865544 3.412574 2.143522 + 15 I 2.087354 3.029775 4.341044 4.898618 4.343503 + 16 Br 4.779837 5.844087 6.106751 5.437905 4.255261 + 17 Ni 3.686563 4.392517 4.684590 4.384927 3.647095 + 18 N 3.610393 4.062623 4.728564 5.006694 4.610400 + 19 C 4.207227 4.804258 5.714585 6.103489 5.608017 + 20 C 4.772018 5.125051 6.153516 6.808251 6.508431 + 21 C 4.783400 4.743078 5.678685 6.531644 6.523579 + 22 C 4.245744 3.963133 4.648044 5.479329 5.651379 + 23 C 3.631172 3.591005 4.112915 4.631694 4.627157 + 24 C 3.791493 3.515537 3.505522 3.792711 4.019991 + 25 C 4.552014 3.854637 3.515664 3.971179 4.627559 + 26 C 5.264507 4.533854 3.774911 3.884114 4.702543 + 27 C 5.308835 4.856845 4.001956 3.614173 4.193732 + 28 C 4.648453 4.564105 3.977830 3.423675 3.521823 + 29 N 3.860966 3.916581 3.742457 3.525486 3.437553 + 30 C 4.844988 5.745460 6.663788 6.839001 6.066992 + 31 H 5.543797 5.985496 7.102563 7.772964 7.400154 + 32 H 5.561820 5.388643 6.351204 7.334693 7.426051 + 33 H 4.713747 4.105852 4.608731 5.577230 6.005901 + 34 H 4.940275 4.073466 3.893373 4.642404 5.394129 + 35 H 6.082269 5.180695 4.308398 4.510096 5.512076 + 36 H 6.149262 5.682545 4.663135 4.086344 4.713737 + 37 C 5.302087 5.497822 4.903239 3.990319 3.711654 + 38 H 5.536452 6.411094 7.170887 7.199002 6.399899 + 39 H 4.290006 5.382528 6.300303 6.352255 5.423588 + 40 H 5.564844 6.464532 7.497715 7.770587 7.004544 + 41 H 4.739797 5.155910 4.675674 3.638727 3.016631 + 42 H 5.955265 6.264172 5.819426 4.995890 4.595389 + 43 H 6.055382 6.125223 5.320984 4.287015 4.191114 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.413905 0.000000 + 8 H 3.871176 2.461265 0.000000 + 9 C 3.817238 4.680775 2.732429 0.000000 + 10 H 4.070301 5.518485 3.728290 1.102024 0.000000 + 11 H 4.304452 5.113055 3.162312 1.106877 1.776026 + 12 H 4.576175 4.773226 2.500224 1.101736 1.787251 + 13 H 2.141693 4.974843 4.315603 2.760471 2.505359 + 14 H 1.084463 4.323717 4.955121 4.670979 4.743972 + 15 I 3.035696 3.110627 5.169412 6.397335 6.894844 + 16 Br 3.836034 6.695186 7.096115 6.320041 5.903405 + 17 Ni 3.238376 5.094233 5.532546 5.395488 5.222902 + 18 N 3.911691 4.348980 5.406317 6.197910 6.330304 + 19 C 4.665327 4.908000 6.401742 7.390897 7.566778 + 20 C 5.541102 4.921045 6.684601 8.117434 8.437369 + 21 C 5.728249 4.341143 6.003207 7.757448 8.194408 + 22 C 5.104404 3.679508 4.890801 6.585706 7.021446 + 23 C 4.165263 3.712545 4.566250 5.726801 6.002141 + 24 C 4.023773 3.883346 3.862069 4.616778 4.810497 + 25 C 4.891563 4.056381 3.462953 4.479459 4.804269 + 26 C 5.331753 4.909355 3.592907 3.909286 4.089474 + 27 C 5.010750 5.489488 4.087369 3.451706 3.264536 + 28 C 4.159995 5.326594 4.414151 3.654285 3.321277 + 29 N 3.612797 4.578952 4.309749 4.244609 4.152466 + 30 C 5.023545 5.988346 7.481845 8.132463 8.179029 + 31 H 6.330680 5.716374 7.647537 9.122933 9.448618 + 32 H 6.625294 4.795013 6.551401 8.542262 9.057917 + 33 H 5.634865 3.672214 4.602476 6.541879 7.070457 + 34 H 5.531110 3.978688 3.639197 5.193945 5.666321 + 35 H 6.221721 5.438015 3.858780 4.289461 4.550708 + 36 H 5.718873 6.358170 4.662923 3.514351 3.130135 + 37 C 4.448424 6.399412 5.476399 4.038731 3.333065 + 38 H 5.514489 6.745988 7.982906 8.376471 8.290509 + 39 H 4.303184 5.757993 7.216839 7.672768 7.699333 + 40 H 5.870266 6.579385 8.292303 9.111540 9.207860 + 41 H 3.694149 6.143380 5.419148 3.885670 3.188722 + 42 H 5.125010 7.116096 6.411938 5.134623 4.427720 + 43 H 5.157622 7.043294 5.771080 3.936676 3.052743 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.780076 0.000000 + 13 H 3.201236 3.748638 0.000000 + 14 H 5.120748 5.503198 2.434816 0.000000 + 15 I 6.829119 6.898730 5.175311 3.135591 0.000000 + 16 Br 7.049913 7.007571 3.971199 3.147873 5.341831 + 17 Ni 6.319666 5.798613 3.879778 3.167630 4.479613 + 18 N 7.121526 6.385449 5.221702 4.079913 3.839544 + 19 C 8.253905 7.618335 6.230185 4.655652 3.720611 + 20 C 8.948805 8.228735 7.266108 5.668423 3.986172 + 21 C 8.588752 7.702026 7.393113 6.103676 4.331713 + 22 C 7.465030 6.438209 6.527076 5.652344 4.435240 + 23 C 6.675425 5.704231 5.385410 4.649096 4.199740 + 24 C 5.647410 4.484509 4.686559 4.662012 4.995207 + 25 C 5.482753 4.021008 5.329879 5.695911 5.910867 + 26 C 4.925689 3.269776 5.214855 6.155254 6.901919 + 27 C 4.526493 3.054049 4.431798 5.703420 7.071080 + 28 C 4.745933 3.666252 3.660059 4.666955 6.291010 + 29 N 5.307309 4.329309 3.832539 4.080361 5.231776 + 30 C 8.953870 8.512397 6.501185 4.681224 4.109861 + 31 H 9.919376 9.270168 8.140058 6.348420 4.397040 + 32 H 9.330228 8.417689 8.345855 7.039385 4.949681 + 33 H 7.393975 6.227153 6.927486 6.325235 5.111911 + 34 H 6.108627 4.641642 6.202390 6.376613 6.085537 + 35 H 5.187785 3.422282 6.027259 7.105082 7.737698 + 36 H 4.487941 3.046337 4.765640 6.387210 8.005267 + 37 C 5.010254 4.316948 3.398770 4.687246 6.916608 + 38 H 9.257714 8.740306 6.696632 5.127097 5.075943 + 39 H 8.415762 8.178779 5.791145 3.799537 3.569472 + 40 H 9.899343 9.487916 7.472529 5.493855 4.455555 + 41 H 4.749344 4.427910 2.533154 3.787025 6.318292 + 42 H 6.108615 5.379844 4.264400 5.205007 7.353191 + 43 H 4.822840 4.147761 3.743173 5.451916 7.804519 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.289866 0.000000 + 18 N 4.009742 1.976565 0.000000 + 19 C 4.529312 2.963924 1.343262 0.000000 + 20 C 5.911441 4.255540 2.378095 1.396531 0.000000 + 21 C 6.690187 4.729912 2.765897 2.409402 1.390062 + 22 C 6.323226 4.148652 2.392377 2.759136 2.397510 + 23 C 5.042653 2.806506 1.346757 2.335301 2.734347 + 24 C 5.031858 2.808804 2.376488 3.637299 4.206665 + 25 C 6.310740 4.154775 3.686828 4.854251 5.167807 + 26 C 6.661495 4.737146 4.764511 6.026821 6.483364 + 27 C 5.864833 4.261873 4.861682 6.197869 6.922384 + 28 C 4.478442 2.968341 3.934462 5.267063 6.197371 + 29 N 3.980863 1.979680 2.596501 3.934639 4.860754 + 30 C 3.970959 3.186144 2.420813 1.491408 2.530620 + 31 H 6.523331 5.114849 3.357557 2.153422 1.091152 + 32 H 7.763919 5.820334 3.858149 3.404501 2.160439 + 33 H 7.187087 4.957440 3.376993 3.848842 3.392087 + 34 H 7.184106 4.962641 4.104172 5.083359 5.098602 + 35 H 7.735872 5.828322 5.764823 6.985051 7.317924 + 36 H 6.466611 5.121054 5.905384 7.245625 8.005840 + 37 C 3.898606 3.190316 4.727358 5.972540 7.096395 + 38 H 3.691061 3.085175 2.724144 2.136266 3.248776 + 39 H 3.295418 2.950771 2.712075 2.138793 3.258952 + 40 H 4.903197 4.279393 3.343949 2.149000 2.643927 + 41 H 3.137048 2.877374 4.630807 5.791929 6.991608 + 42 H 3.704234 3.163422 4.744614 5.897729 7.077973 + 43 H 4.810025 4.279175 5.776423 7.044189 8.132531 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390136 0.000000 + 23 C 2.393395 1.393537 0.000000 + 24 C 3.779549 2.532431 1.476756 0.000000 + 25 C 4.413900 3.029009 2.533919 1.395140 0.000000 + 26 C 5.794725 4.413965 3.780503 2.394619 1.389116 + 27 C 6.485222 5.169229 4.208324 2.735721 2.397529 + 28 C 6.027134 4.853640 3.637348 2.334726 2.758218 + 29 N 4.763668 3.685014 2.375937 1.345658 2.392366 + 30 C 3.794744 4.249433 3.676974 4.784826 6.106240 + 31 H 2.163586 3.395460 3.825037 5.295842 6.248050 + 32 H 1.092278 2.158345 3.390749 4.682810 5.104145 + 33 H 2.159040 1.089938 2.165046 2.789764 2.746314 + 34 H 4.098494 2.744827 2.789958 2.165407 1.089589 + 35 H 6.490744 5.104738 4.684032 3.392284 2.157922 + 36 H 7.573409 6.250056 5.297610 3.826499 3.395776 + 37 C 7.155270 6.105860 4.784969 3.676498 4.248690 + 38 H 4.425320 4.733687 4.002187 4.924399 6.263571 + 39 H 4.422910 4.724621 3.995320 4.933231 6.289890 + 40 H 4.028525 4.787508 4.480554 5.717005 6.984281 + 41 H 7.184264 6.240977 4.886253 3.971965 4.733382 + 42 H 7.259008 6.311929 4.971343 4.027076 4.728120 + 43 H 8.108805 6.985718 5.718507 4.481942 4.789770 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391225 0.000000 + 28 C 2.409687 1.396620 0.000000 + 29 N 2.766729 2.379268 1.343606 0.000000 + 30 C 7.154579 7.096222 5.972382 4.727752 0.000000 + 31 H 7.571006 8.005744 7.245453 5.904794 2.747934 + 32 H 6.490606 7.320137 6.985594 5.763888 4.687048 + 33 H 4.100501 5.101973 5.084018 4.103237 5.338636 + 34 H 2.158016 3.392094 3.847557 3.376102 6.464774 + 35 H 1.092295 2.161109 3.404723 3.859019 8.173738 + 36 H 2.165273 1.091266 2.153780 3.358726 8.077143 + 37 C 3.794830 2.529639 1.491510 2.421499 6.350007 + 38 H 7.200707 7.013939 5.832657 4.686197 1.097398 + 39 H 7.243325 7.059634 5.862306 4.693962 1.100505 + 40 H 8.105982 8.130519 7.042832 5.775949 1.095506 + 41 H 4.458500 3.298700 2.141624 2.675850 6.011849 + 42 H 4.395101 3.212378 2.138547 2.763678 6.132989 + 43 H 4.033358 2.648416 2.152232 3.345458 7.446021 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505260 0.000000 + 33 H 4.307977 2.495758 0.000000 + 34 H 6.129964 4.585244 2.097109 0.000000 + 35 H 8.392985 7.064356 4.588155 2.495601 0.000000 + 36 H 9.086751 8.396054 6.134299 4.308508 2.506729 + 37 C 8.077954 8.174847 6.465557 5.337535 4.686903 + 38 H 3.508187 5.347579 5.798492 6.720815 8.239189 + 39 H 3.527469 5.344536 5.786667 6.744274 8.289264 + 40 H 2.400833 4.734048 5.864394 7.229761 9.095135 + 41 H 7.922613 8.230800 6.706019 5.795855 5.393902 + 42 H 8.007185 8.298187 6.762734 5.791474 5.303253 + 43 H 9.132791 9.098645 7.232502 5.866438 4.739257 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.746509 0.000000 + 38 H 7.939043 6.061027 0.000000 + 39 H 7.994378 6.091895 1.758461 0.000000 + 40 H 9.129990 7.445380 1.787775 1.789818 0.000000 + 41 H 3.587845 1.100673 5.804534 5.577553 7.095819 + 42 H 3.449395 1.101051 5.664215 5.971293 7.211942 + 43 H 2.406640 1.097455 7.150465 7.166227 8.541488 + 41 42 43 + 41 H 0.000000 + 42 H 1.753390 0.000000 + 43 H 1.799578 1.788306 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1709323 0.1374383 0.1207015 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3603.1067470846 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3603.0347789087 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24485 LenP2D= 63692. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.22D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.008675 0.008855 -0.007267 + Rot= 0.999999 -0.001412 0.000667 -0.000158 Ang= -0.18 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25885397 A.U. after 21 cycles + NFock= 21 Conv=0.57D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5149 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7801, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24485 LenP2D= 63692. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001914273 0.003714622 -0.003317982 + 2 6 -0.000681474 0.003388620 -0.003110065 + 3 6 -0.001246897 0.001805685 -0.001682097 + 4 6 -0.001706788 -0.003775080 0.002550589 + 5 6 -0.000650440 -0.005287916 0.004864992 + 6 6 0.003048379 -0.001145549 0.001310905 + 7 1 -0.001083791 -0.003108550 0.002754336 + 8 1 0.002585322 0.000884560 -0.000510502 + 9 6 0.001001505 -0.001761130 0.000532794 + 10 1 0.000576578 0.000762654 -0.001264758 + 11 1 -0.000930665 0.002020134 0.001145478 + 12 1 -0.001227945 -0.001044472 -0.000012669 + 13 1 0.002004684 0.005215636 -0.004673217 + 14 1 -0.004524224 -0.001281292 0.000911956 + 15 53 0.000870442 -0.000535868 0.000653834 + 16 35 0.000012387 -0.000074904 -0.000007392 + 17 28 0.000019514 0.000148804 -0.000019149 + 18 7 -0.000055086 -0.000231335 0.000193980 + 19 6 -0.000046303 -0.000565160 0.000093013 + 20 6 -0.000244155 0.000695760 -0.000268549 + 21 6 0.000149081 0.000194499 -0.000152846 + 22 6 0.000043384 0.000476722 -0.000249286 + 23 6 0.000266960 -0.000336839 0.000222905 + 24 6 0.000017175 -0.000093252 0.000054325 + 25 6 -0.000036529 -0.000068517 0.000059332 + 26 6 -0.000066655 -0.000000170 0.000001537 + 27 6 0.000002203 0.000053829 -0.000083936 + 28 6 0.000011106 0.000103895 -0.000087496 + 29 7 0.000062566 0.000131330 -0.000082641 + 30 6 0.000999852 -0.000014107 -0.001610826 + 31 1 0.000048493 -0.000102031 -0.000039655 + 32 1 -0.000048467 -0.000183652 0.000065956 + 33 1 -0.000141736 -0.000099838 0.000077024 + 34 1 -0.000032080 0.000022661 0.000017331 + 35 1 -0.000073651 0.000020922 -0.000025510 + 36 1 -0.000029882 0.000064115 -0.000073329 + 37 6 -0.000007938 -0.000007891 -0.000127165 + 38 1 -0.000277429 -0.000138177 0.002222539 + 39 1 0.000319961 -0.000539260 0.000000606 + 40 1 -0.001020059 0.000708504 -0.000430982 + 41 1 0.000073301 -0.000004861 -0.000053621 + 42 1 -0.000035149 0.000044137 0.000107246 + 43 1 0.000140176 -0.000057238 0.000042995 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005287916 RMS 0.001467621 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 81 Step number 1 out of a maximum of 40 + Point Number: 81 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27180 + NET REACTION COORDINATE UP TO THIS POINT = 22.27114 + # OF POINTS ALONG THE PATH = 81 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.744207 -1.156990 -2.078742 + 2 6 0 0.499051 -0.657318 -2.455400 + 3 6 0 1.647138 -1.172010 -1.854723 + 4 6 0 1.570647 -2.191867 -0.890032 + 5 6 0 0.307206 -2.660719 -0.520328 + 6 6 0 -0.854824 -2.149880 -1.096817 + 7 1 0 0.563192 0.115710 -3.210697 + 8 1 0 2.632289 -0.778678 -2.146133 + 9 6 0 2.819140 -2.783685 -0.299303 + 10 1 0 2.646535 -3.152560 0.722168 + 11 1 0 3.172790 -3.636237 -0.901293 + 12 1 0 3.636745 -2.048462 -0.264443 + 13 1 0 0.231230 -3.426448 0.237665 + 14 1 0 -1.840823 -2.519651 -0.777873 + 15 53 0 -2.465214 -0.436428 -3.003270 + 16 35 0 -2.916629 -1.919272 2.121403 + 17 28 0 -1.592020 -0.201778 1.383265 + 18 7 0 -1.704901 1.425400 0.265003 + 19 6 0 -2.839695 1.980234 -0.192041 + 20 6 0 -2.794398 3.044604 -1.093463 + 21 6 0 -1.565305 3.521358 -1.531678 + 22 6 0 -0.400294 2.941727 -1.044903 + 23 6 0 -0.507373 1.895865 -0.131246 + 24 6 0 0.653180 1.233385 0.497023 + 25 6 0 1.977566 1.609683 0.270932 + 26 6 0 2.985535 0.943855 0.956898 + 27 6 0 2.644658 -0.073831 1.842261 + 28 6 0 1.301584 -0.415281 2.017552 + 29 7 0 0.338253 0.238352 1.346258 + 30 6 0 -4.124716 1.397143 0.291189 + 31 1 0 -3.726992 3.478591 -1.455231 + 32 1 0 -1.513076 4.340483 -2.249132 + 33 1 0 0.575606 3.300231 -1.368513 + 34 1 0 2.217842 2.413276 -0.424828 + 35 1 0 4.031645 1.219575 0.805194 + 36 1 0 3.412313 -0.612098 2.400962 + 37 6 0 0.869313 -1.492905 2.954094 + 38 1 0 -4.192968 1.459817 1.390436 + 39 1 0 -4.162589 0.321596 0.043566 + 40 1 0 -4.991654 1.901922 -0.153598 + 41 1 0 0.194809 -2.197920 2.444752 + 42 1 0 0.280918 -1.065395 3.781005 + 43 1 0 1.728495 -2.033392 3.372062 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.391846 0.000000 + 3 C 2.401863 1.394211 0.000000 + 4 C 2.800456 2.439986 1.405911 0.000000 + 5 C 2.407348 2.791939 2.406716 1.397422 0.000000 + 6 C 1.400801 2.430322 2.791141 2.434632 1.394134 + 7 H 2.147180 1.082664 2.161442 3.424232 3.874555 + 8 H 3.398292 2.158953 1.100069 2.168404 3.404605 + 9 C 4.302323 3.814840 2.527927 1.502645 2.524636 + 10 H 4.829548 4.575463 3.400256 2.163251 2.694099 + 11 H 4.782878 4.293959 3.051074 2.157126 3.050958 + 12 H 4.824847 4.071940 2.693639 2.163490 3.395021 + 13 H 3.386393 3.872003 3.386056 2.142413 1.080124 + 14 H 2.179833 3.428906 3.891223 3.429016 2.168008 + 15 I 2.082265 3.022552 4.332630 4.882163 4.335756 + 16 Br 4.789750 5.848635 6.098848 5.410979 4.233391 + 17 Ni 3.690082 4.394934 4.681673 4.373876 3.643777 + 18 N 3.617293 4.073784 4.740880 5.014772 4.621870 + 19 C 4.218161 4.819409 5.729994 6.111034 5.616867 + 20 C 4.777807 5.138668 6.171434 6.820236 6.519136 + 21 C 4.781257 4.751438 5.696653 6.548804 6.538134 + 22 C 4.241059 3.968810 4.665900 5.501125 5.671255 + 23 C 3.628877 3.596294 4.126033 4.647954 4.645146 + 24 C 3.781686 3.509319 3.507789 3.807626 4.039646 + 25 C 4.536903 3.841639 3.516448 3.995647 4.653227 + 26 C 5.247822 4.515544 3.764758 3.904588 4.727430 + 27 C 5.294517 4.838799 3.983558 3.620083 4.211591 + 28 C 4.638428 4.550818 3.960626 3.417996 3.531517 + 29 N 3.853482 3.909052 3.734780 3.525018 3.448148 + 30 C 4.854689 5.757064 6.672315 6.834723 6.063558 + 31 H 5.547466 5.997126 7.118213 7.780650 7.405398 + 32 H 5.553593 5.391588 6.366325 7.350380 7.437675 + 33 H 4.702462 4.104800 4.624449 5.601981 6.026971 + 34 H 4.925034 4.062759 3.901868 4.673608 5.422644 + 35 H 6.064150 5.160758 4.298920 4.535222 5.539417 + 36 H 6.135252 5.663338 4.641142 4.088770 4.729955 + 37 C 5.295822 5.486158 4.881875 3.969600 3.708283 + 38 H 5.547685 6.425555 7.180836 7.194065 6.393856 + 39 H 4.286693 5.379033 6.291843 6.329225 5.402892 + 40 H 5.577089 6.480420 7.511088 7.769507 7.002149 + 41 H 4.735745 5.145630 4.652659 3.607458 3.003084 + 42 H 5.949445 6.253547 5.799944 4.975030 4.587724 + 43 H 6.049264 6.112645 5.297913 4.267959 4.190978 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.407662 0.000000 + 8 H 3.891172 2.492867 0.000000 + 9 C 3.812577 4.687431 2.732353 0.000000 + 10 H 4.071068 5.521715 3.723261 1.099666 0.000000 + 11 H 4.297576 5.120591 3.163450 1.101955 1.773841 + 12 H 4.569171 4.776063 2.482346 1.100112 1.781277 + 13 H 2.142424 4.954623 4.296309 2.720066 2.478600 + 14 H 1.100296 4.317760 4.991178 4.691908 4.773582 + 15 I 3.027183 3.085308 5.180382 6.383216 6.883767 + 16 Br 3.828989 6.684430 7.092483 6.285386 5.867509 + 17 Ni 3.238729 5.084312 5.534822 5.381041 5.206680 + 18 N 3.919159 4.352014 5.429802 6.204980 6.332591 + 19 C 4.670779 4.916134 6.432160 7.397894 7.568360 + 20 C 5.544783 4.933002 6.721199 8.130894 8.444235 + 21 C 5.732088 4.352935 6.040501 7.777896 8.207350 + 22 C 5.112119 3.688542 4.924498 6.610675 7.038895 + 23 C 4.173859 3.714576 4.590253 5.743877 6.013489 + 24 C 4.032478 3.873562 3.866722 4.632749 4.822931 + 25 C 4.901784 4.044026 3.460510 4.509445 4.830123 + 26 C 5.342031 4.891055 3.566610 3.937040 4.117115 + 27 C 5.019416 5.468163 4.050216 3.458330 3.276153 + 28 C 4.166320 5.306766 4.386241 3.644191 3.313549 + 29 N 3.618799 4.564152 4.300436 4.242096 4.149210 + 30 C 5.019973 5.990138 7.505455 8.126816 8.169173 + 31 H 6.329099 5.726806 7.683888 9.132585 9.451723 + 32 H 6.624646 4.804602 6.587903 8.562925 9.070649 + 33 H 5.641246 3.678990 4.633803 6.571962 7.092123 + 34 H 5.542133 3.972120 3.650099 5.233136 5.698939 + 35 H 6.232853 5.419969 3.829040 4.326220 4.587046 + 36 H 5.727800 6.335449 4.616521 3.515548 3.139858 + 37 C 4.451309 6.378558 5.443393 4.006561 3.300676 + 38 H 5.509949 6.752636 8.006391 8.368523 8.276436 + 39 H 4.283687 5.741570 7.223278 7.648847 7.674271 + 40 H 5.866867 6.587315 8.323480 9.109590 9.200907 + 41 H 3.694150 6.121494 5.388115 3.841883 3.144772 + 42 H 5.124369 7.096378 6.382955 5.103332 4.394187 + 43 H 5.163137 7.022057 5.730762 3.902738 3.019482 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.772530 0.000000 + 13 H 3.161331 3.707896 0.000000 + 14 H 5.137929 5.521720 2.479315 0.000000 + 15 I 6.814996 6.879952 5.168626 3.111603 0.000000 + 16 Br 7.011825 6.975361 3.965988 3.150177 5.353959 + 17 Ni 6.302232 5.784908 3.877517 3.178829 4.478752 + 18 N 7.125467 6.393841 5.223962 4.082829 3.837459 + 19 C 8.258193 7.627575 6.232771 4.646494 3.726057 + 20 C 8.959793 8.245374 7.266418 5.654187 3.984132 + 21 C 8.606863 7.725937 7.391219 6.094089 4.317347 + 22 C 7.487134 6.465972 6.526673 5.654474 4.417129 + 23 C 6.688851 5.722689 5.385968 4.657574 4.185840 + 24 C 5.658351 4.500223 4.686081 4.683021 4.976415 + 25 C 5.506573 4.052348 5.330423 5.721144 5.886023 + 26 C 4.946229 3.296924 5.215654 6.188621 6.877411 + 27 C 4.527333 3.053130 4.431637 5.741662 7.051343 + 28 C 4.732401 3.650720 3.657975 4.702924 6.276772 + 29 N 5.300805 4.324804 3.830300 4.106932 5.218540 + 30 C 8.944860 8.510064 6.499551 4.658361 4.119392 + 31 H 9.926460 9.283906 8.137136 6.324187 4.394984 + 32 H 9.348907 8.442645 8.339783 7.023778 4.928912 + 33 H 7.421472 6.260835 6.924350 6.329219 5.087400 + 34 H 6.142927 4.684668 6.203862 6.397747 6.058068 + 35 H 5.218107 3.461233 6.029161 7.139594 7.710767 + 36 H 4.484158 3.036098 4.766519 6.429556 7.986358 + 37 C 4.976333 4.280923 3.394809 4.725106 6.908358 + 38 H 9.245332 8.737908 6.691636 5.105909 5.087782 + 39 H 8.388384 8.157307 5.778508 3.760058 3.569159 + 40 H 9.893856 9.490368 7.471488 5.465140 4.468939 + 41 H 4.704587 4.382807 2.526230 3.825261 6.313440 + 42 H 6.074213 5.347302 4.258203 5.234502 7.345967 + 43 H 4.787135 4.106801 3.742573 5.495310 7.796303 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.291118 0.000000 + 18 N 4.012647 1.977615 0.000000 + 19 C 4.534764 2.966388 1.343312 0.000000 + 20 C 5.915265 4.256629 2.377868 1.395528 0.000000 + 21 C 6.691153 4.728567 2.764162 2.407024 1.389243 + 22 C 6.323507 4.147027 2.391046 2.757267 2.396805 + 23 C 5.043234 2.805407 1.346263 2.334639 2.734217 + 24 C 5.032036 2.808209 2.377235 3.637687 4.206656 + 25 C 6.311173 4.154590 3.687080 4.853623 5.166450 + 26 C 6.662515 4.737960 4.765584 6.027225 6.482649 + 27 C 5.866131 4.263389 4.863548 6.199653 6.922892 + 28 C 4.479520 2.969991 3.936812 5.269818 6.198894 + 29 N 3.981262 1.980161 2.598591 3.936987 4.862179 + 30 C 3.975898 3.188060 2.420122 1.491571 2.530046 + 31 H 6.525789 5.114712 3.356136 2.151283 1.090391 + 32 H 7.762478 5.816586 3.854268 3.400341 2.157929 + 33 H 7.184597 4.953277 3.374030 3.845876 3.390859 + 34 H 7.184501 4.962132 4.103618 5.081378 5.095900 + 35 H 7.737137 5.829238 5.765599 6.984869 7.316453 + 36 H 6.468567 5.123223 5.907588 7.247858 8.006605 + 37 C 3.899811 3.192597 4.730147 5.976421 7.098907 + 38 H 3.685321 3.086402 2.730981 2.146255 3.261487 + 39 H 3.300198 2.945597 2.703266 2.134628 3.252622 + 40 H 4.907431 4.283108 3.347394 2.153726 2.648962 + 41 H 3.140581 2.881683 4.635585 5.798091 6.995597 + 42 H 3.702390 3.162734 4.744450 5.899082 7.078848 + 43 H 4.811896 4.282048 5.779729 7.048431 8.135325 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389306 0.000000 + 23 C 2.392207 1.392861 0.000000 + 24 C 3.777847 2.530964 1.476647 0.000000 + 25 C 4.410877 3.026546 2.533490 1.395248 0.000000 + 26 C 5.791949 4.411636 3.780316 2.394826 1.389200 + 27 C 6.483259 5.167305 4.208294 2.735775 2.397563 + 28 C 6.026045 4.852270 3.637452 2.334638 2.758281 + 29 N 4.762791 3.683930 2.376016 1.345537 2.392534 + 30 C 3.792851 4.247611 3.675914 4.785130 6.106016 + 31 H 2.163461 3.394630 3.824121 5.295107 6.246154 + 32 H 1.090153 2.155219 3.387187 4.678471 5.098291 + 33 H 2.158476 1.088867 2.162387 2.785336 2.740661 + 34 H 4.094529 2.741968 2.789391 2.165669 1.089760 + 35 H 6.487297 5.102034 4.683693 3.392519 2.157976 + 36 H 7.571512 6.248170 5.297726 3.826696 3.395856 + 37 C 7.154883 6.104903 4.785223 3.676488 4.248957 + 38 H 4.437715 4.744607 4.011142 4.933012 6.273056 + 39 H 4.412001 4.712187 3.983652 4.922256 6.277926 + 40 H 4.032561 4.791263 4.484340 5.721398 6.988251 + 41 H 7.184716 6.240818 4.887525 3.972103 4.733028 + 42 H 7.257509 6.309553 4.969524 4.025854 4.728136 + 43 H 8.108701 6.985208 5.719383 4.482631 4.790725 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391312 0.000000 + 28 C 2.409964 1.396841 0.000000 + 29 N 2.767207 2.379702 1.343830 0.000000 + 30 C 7.155718 7.098874 5.975780 4.730123 0.000000 + 31 H 7.569760 8.005691 7.246312 5.905396 2.746013 + 32 H 6.484844 7.315218 6.981704 5.760358 4.683710 + 33 H 4.094850 5.096503 5.079125 4.098954 5.335671 + 34 H 2.158174 3.392280 3.847790 3.376373 6.463223 + 35 H 1.092421 2.161514 3.405261 3.859624 8.174470 + 36 H 2.165284 1.091408 2.154278 3.359391 8.080532 + 37 C 3.795390 2.530177 1.491725 2.421655 6.354823 + 38 H 7.210067 7.022062 5.839466 4.693174 1.103145 + 39 H 7.233052 7.051970 5.856346 4.686311 1.104334 + 40 H 8.110896 8.136358 7.048983 5.781431 1.097369 + 41 H 4.457870 3.297955 2.141320 2.676320 6.018356 + 42 H 4.396319 3.213907 2.138732 2.762433 6.136165 + 43 H 4.034498 2.649439 2.152959 3.346263 7.451203 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.504908 0.000000 + 33 H 4.307167 2.494034 0.000000 + 34 H 6.126800 4.578423 2.091452 0.000000 + 35 H 8.391015 7.057826 4.582394 2.495548 0.000000 + 36 H 9.087004 8.391120 6.128799 4.308682 2.507006 + 37 C 8.079848 8.171766 6.461064 5.337967 4.687821 + 38 H 3.520000 5.359711 5.808461 6.730731 8.248908 + 39 H 3.521754 5.331776 5.772064 6.730855 8.278400 + 40 H 2.404059 4.736913 5.867339 7.232695 9.099715 + 41 H 7.925476 8.228009 6.701915 5.795712 5.393398 + 42 H 8.008078 8.294846 6.757445 5.791533 5.305139 + 43 H 9.134936 9.095707 7.228399 5.867597 4.740793 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747475 0.000000 + 38 H 7.946967 6.065499 0.000000 + 39 H 7.988005 6.089633 1.763668 0.000000 + 40 H 9.136341 7.452083 1.793710 1.795453 0.000000 + 41 H 3.587349 1.100651 5.808890 5.576789 7.103487 + 42 H 3.451902 1.101251 5.666319 5.969668 7.217069 + 43 H 2.407977 1.097732 7.154933 7.164476 8.548530 + 41 42 43 + 41 H 0.000000 + 42 H 1.753738 0.000000 + 43 H 1.799768 1.788779 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1708741 0.1375303 0.1209658 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3603.4041916357 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3603.3321912362 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24485 LenP2D= 63706. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.29D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.012972 0.006194 0.000477 + Rot= 0.999999 -0.000957 0.000877 -0.000227 Ang= -0.15 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5149 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25875984 A.U. after 22 cycles + NFock= 22 Conv=0.70D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7800 S= 0.5149 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7800, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24485 LenP2D= 63706. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003073691 -0.004837939 0.004224263 + 2 6 0.001747477 -0.005062539 0.004856788 + 3 6 0.002529182 -0.001780761 0.001814903 + 4 6 0.003492302 0.003976055 -0.003207796 + 5 6 0.000230102 0.007206514 -0.006736739 + 6 6 -0.004126149 0.001256032 -0.001541768 + 7 1 0.001642611 0.004649437 -0.004048102 + 8 1 -0.004090116 -0.001477012 0.000905239 + 9 6 -0.000496969 0.001306161 -0.000063491 + 10 1 -0.000076392 -0.000123838 -0.000008787 + 11 1 -0.000139122 -0.000696045 -0.000245554 + 12 1 -0.000490115 -0.000143095 -0.000004567 + 13 1 -0.002423358 -0.006786832 0.006114432 + 14 1 0.005941625 0.001896501 -0.001345540 + 15 53 -0.000680599 0.000541868 -0.000505910 + 16 35 0.000086586 0.000091036 -0.000042546 + 17 28 -0.000124796 0.000044196 0.000036186 + 18 7 -0.000063378 -0.000565640 0.000453551 + 19 6 -0.000633141 -0.001211254 0.000927196 + 20 6 -0.000326184 0.000498906 -0.000256048 + 21 6 0.000250092 0.000050699 0.000001070 + 22 6 0.000085825 0.000167471 -0.000168906 + 23 6 0.000413558 -0.000417099 0.000426488 + 24 6 0.000143715 -0.000041095 0.000120366 + 25 6 -0.000017519 -0.000050997 0.000102105 + 26 6 -0.000129043 0.000020498 -0.000003503 + 27 6 -0.000053023 0.000051371 -0.000073826 + 28 6 -0.000015375 0.000130801 -0.000140887 + 29 7 0.000163742 0.000062349 0.000031497 + 30 6 0.000086336 -0.002244064 0.000899556 + 31 1 -0.000292455 0.000321905 -0.000179903 + 32 1 -0.000021350 0.001024197 -0.000845747 + 33 1 0.000395923 0.000292867 -0.000300860 + 34 1 -0.000044433 -0.000088113 0.000102988 + 35 1 -0.000153041 -0.000038143 -0.000001058 + 36 1 -0.000128933 0.000067416 -0.000122856 + 37 6 0.000102542 0.000073235 -0.000086566 + 38 1 0.000377011 -0.000051939 -0.001575993 + 39 1 -0.000286389 0.001723793 0.000597425 + 40 1 0.000149482 0.000172742 -0.000065204 + 41 1 0.000011020 -0.000023408 0.000008614 + 42 1 0.000021316 -0.000047794 -0.000006976 + 43 1 0.000015123 0.000061557 -0.000043535 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007206514 RMS 0.001940299 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 82 Step number 1 out of a maximum of 40 + Point Number: 82 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26589 + NET REACTION COORDINATE UP TO THIS POINT = 22.53703 + # OF POINTS ALONG THE PATH = 82 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.744388 -1.156158 -2.082278 + 2 6 0 0.514497 -0.665491 -2.442342 + 3 6 0 1.654802 -1.186582 -1.836353 + 4 6 0 1.572004 -2.202398 -0.879064 + 5 6 0 0.296375 -2.660163 -0.525310 + 6 6 0 -0.859616 -2.143637 -1.108414 + 7 1 0 0.611002 0.126909 -3.199180 + 8 1 0 2.628023 -0.794357 -2.126868 + 9 6 0 2.807785 -2.802956 -0.280253 + 10 1 0 2.631707 -3.166191 0.740208 + 11 1 0 3.150931 -3.660690 -0.879211 + 12 1 0 3.624026 -2.071678 -0.248982 + 13 1 0 0.184575 -3.445310 0.238822 + 14 1 0 -1.830689 -2.511468 -0.788553 + 15 53 0 -2.450497 -0.410979 -3.020169 + 16 35 0 -2.904735 -1.923807 2.118454 + 17 28 0 -1.587239 -0.201107 1.380757 + 18 7 0 -1.704574 1.421853 0.262032 + 19 6 0 -2.842708 1.972294 -0.192666 + 20 6 0 -2.802634 3.047500 -1.087106 + 21 6 0 -1.575077 3.532666 -1.525815 + 22 6 0 -0.406931 2.953578 -1.043019 + 23 6 0 -0.508688 1.901480 -0.132898 + 24 6 0 0.653657 1.241595 0.493403 + 25 6 0 1.976243 1.621284 0.265922 + 26 6 0 2.986773 0.955560 0.947414 + 27 6 0 2.649827 -0.064959 1.830267 + 28 6 0 1.308073 -0.408866 2.008247 + 29 7 0 0.342136 0.244585 1.341280 + 30 6 0 -4.124591 1.383053 0.289500 + 31 1 0 -3.737283 3.480896 -1.446538 + 32 1 0 -1.528135 4.356763 -2.241652 + 33 1 0 0.567827 3.316911 -1.367985 + 34 1 0 2.212820 2.427077 -0.428169 + 35 1 0 4.031679 1.233191 0.793757 + 36 1 0 3.419307 -0.603715 2.385253 + 37 6 0 0.882046 -1.490877 2.942830 + 38 1 0 -4.187406 1.443224 1.386901 + 39 1 0 -4.166214 0.313235 0.044016 + 40 1 0 -4.992841 1.893673 -0.149209 + 41 1 0 0.211203 -2.198741 2.432570 + 42 1 0 0.291890 -1.069439 3.771982 + 43 1 0 1.745038 -2.027761 3.358418 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.398281 0.000000 + 3 C 2.411953 1.392499 0.000000 + 4 C 2.812119 2.433976 1.398263 0.000000 + 5 C 2.401951 2.775122 2.394911 1.400686 0.000000 + 6 C 1.391691 2.419187 2.787140 2.443119 1.393960 + 7 H 2.175044 1.100007 2.161498 3.425220 3.875093 + 8 H 3.392056 2.140823 1.088760 2.157491 3.388628 + 9 C 4.310124 3.808222 2.522595 1.498800 2.527375 + 10 H 4.837838 4.567790 3.392914 2.161923 2.703956 + 11 H 4.784722 4.285485 3.045609 2.149332 3.045454 + 12 H 4.825162 4.056767 2.679736 2.150554 3.390565 + 13 H 3.389792 3.876194 3.401437 2.172432 1.101296 + 14 H 2.165788 3.412117 3.873223 3.417900 2.148444 + 15 I 2.084644 3.031476 4.342402 4.896328 4.339177 + 16 Br 4.785659 5.837411 6.080574 5.394805 4.216493 + 17 Ni 3.689869 4.387372 4.672450 4.369528 3.637039 + 18 N 3.614399 4.073685 4.742632 5.017295 4.613735 + 19 C 4.214355 4.825948 5.736532 6.114644 5.605725 + 20 C 4.785132 5.160070 6.193348 6.836825 6.518964 + 21 C 4.794243 4.778165 5.727115 6.573687 6.546333 + 22 C 4.252513 3.988081 4.692659 5.525138 5.681263 + 23 C 3.633839 3.601358 4.137461 4.661315 4.648732 + 24 C 3.786539 3.503561 3.510854 3.819438 4.048350 + 25 C 4.542032 3.834153 3.522357 4.011850 4.666775 + 26 C 5.249757 4.497821 3.756632 3.912837 4.741372 + 27 C 5.293337 4.814089 3.961341 3.615359 4.221678 + 28 C 4.637179 4.528063 3.937767 3.409249 3.537058 + 29 N 3.855303 3.895348 3.724069 3.525653 3.453088 + 30 C 4.847545 5.760263 6.672605 6.831705 6.046193 + 31 H 5.555525 6.021776 7.142261 7.798102 7.404841 + 32 H 5.570633 5.425464 6.405000 7.381741 7.450632 + 33 H 4.715980 4.125119 4.656429 5.631179 6.042284 + 34 H 4.931605 4.062655 3.918278 4.695316 5.437114 + 35 H 6.065590 5.142752 4.292124 4.544403 5.554336 + 36 H 6.131915 5.634484 4.612502 4.077264 4.738466 + 37 C 5.292356 5.460442 4.850808 3.948313 3.706513 + 38 H 5.535916 6.420099 7.171935 7.183033 6.371706 + 39 H 4.288255 5.389706 6.298370 6.333058 5.392581 + 40 H 5.575624 6.491421 7.518350 7.772238 6.989613 + 41 H 4.731172 5.119337 4.618674 3.580323 2.994866 + 42 H 5.945902 6.231416 5.772753 4.955251 4.582264 + 43 H 6.046330 6.084309 5.263209 4.244607 4.193077 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.418977 0.000000 + 8 H 3.875749 2.463119 0.000000 + 9 C 3.817118 4.682959 2.734368 0.000000 + 10 H 4.080730 5.517838 3.720985 1.097398 0.000000 + 11 H 4.294005 5.116581 3.169534 1.101003 1.771057 + 12 H 4.565835 4.755604 2.479925 1.096355 1.777962 + 13 H 2.144699 4.976188 4.312131 2.750144 2.513514 + 14 H 1.086551 4.328280 4.961821 4.675337 4.762222 + 15 I 3.031141 3.113543 5.170718 6.393609 6.896407 + 16 Br 3.826684 6.696498 7.064688 6.257762 5.839115 + 17 Ni 3.240190 5.090745 5.515778 5.370737 5.196300 + 18 N 3.912133 4.361050 5.421237 6.205196 6.331044 + 19 C 4.659628 4.936870 6.428405 7.398564 7.565943 + 20 C 5.542894 4.964235 6.732979 8.145898 8.454650 + 21 C 5.736420 4.379301 6.062214 7.803910 8.228400 + 22 C 5.117695 3.698010 4.942943 6.637311 7.061500 + 23 C 4.175854 3.715494 4.591558 5.757814 6.025420 + 24 C 4.039258 3.857397 3.861222 4.647279 4.837578 + 25 C 4.909738 4.012975 3.462020 4.534718 4.855357 + 26 C 5.350342 4.850277 3.555575 3.957985 4.142202 + 27 C 5.027220 5.430374 4.023855 3.460617 3.287277 + 28 C 4.173953 5.281123 4.357756 3.635661 3.311007 + 29 N 3.626129 4.549936 4.281673 4.242205 4.151724 + 30 C 5.005174 6.014535 7.495181 8.118198 8.157593 + 31 H 6.326979 5.764423 7.697906 9.147947 9.462012 + 32 H 6.632220 4.835745 6.619733 8.597027 9.098934 + 33 H 5.650004 3.678485 4.660776 6.607068 7.122828 + 34 H 5.549236 3.941458 3.665461 5.265844 5.729329 + 35 H 6.240673 5.372935 3.822467 4.352229 4.617072 + 36 H 5.734654 6.293352 4.584943 3.509350 3.145277 + 37 C 4.457809 6.357278 5.406977 3.977220 3.274070 + 38 H 5.492390 6.766798 7.987704 8.351176 8.256223 + 39 H 4.277604 5.777096 7.218112 7.645421 7.668299 + 40 H 5.856919 6.620185 8.319508 9.106331 9.193858 + 41 H 3.699765 6.106153 5.348064 3.803515 3.107875 + 42 H 5.128170 7.080267 6.350560 5.074979 4.366093 + 43 H 5.172063 6.995050 5.691160 3.869144 2.989519 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773687 0.000000 + 13 H 3.177366 3.735591 0.000000 + 14 H 5.113264 5.498951 2.447213 0.000000 + 15 I 6.820581 6.880206 5.174146 3.126711 0.000000 + 16 Br 6.976665 6.946318 3.923241 3.154301 5.375912 + 17 Ni 6.287005 5.771687 3.868875 3.178513 4.489700 + 18 N 7.121138 6.392172 5.220986 4.073161 3.832560 + 19 C 8.253821 7.627288 6.221017 4.635017 3.718681 + 20 C 8.971509 8.258959 7.268981 5.651189 3.977664 + 21 C 8.631200 7.750461 7.409619 6.094296 4.307178 + 22 C 7.512240 6.490940 6.552768 5.653191 4.405170 + 23 C 6.699816 5.734003 5.404346 4.653137 4.177849 + 24 C 5.670347 4.511319 4.717195 4.679836 4.971113 + 25 C 5.530865 4.076553 5.374121 5.717017 5.875756 + 26 C 4.967219 3.316870 5.265176 6.183996 6.868264 + 27 C 4.530083 3.049469 4.476264 5.737478 7.046969 + 28 C 4.723123 3.636435 3.689594 4.700516 6.277883 + 29 N 5.298215 4.320279 3.854292 4.105263 5.220230 + 30 C 8.929639 8.500953 6.471829 4.646663 4.120079 + 31 H 9.938391 9.298069 8.135954 6.322695 4.390766 + 32 H 9.382401 8.475869 8.364118 7.026779 4.918150 + 33 H 7.456423 6.295190 6.961059 6.329187 5.073179 + 34 H 6.176115 4.718306 6.248487 6.392892 6.043141 + 35 H 5.246390 3.489362 6.082478 7.133971 7.698567 + 36 H 4.480385 3.022585 4.810959 6.424565 7.981875 + 37 C 4.946102 4.247757 3.408509 4.724803 6.915879 + 38 H 9.221518 8.720615 6.658083 5.091788 5.086963 + 39 H 8.377651 8.152392 5.752736 3.758562 3.585721 + 40 H 9.884578 9.486009 7.447211 5.460150 4.474075 + 41 H 4.663389 4.342145 2.523326 3.826586 6.325591 + 42 H 6.043368 5.317496 4.259049 5.232903 7.354425 + 43 H 4.753997 4.067659 3.765152 5.497014 7.804029 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.290783 0.000000 + 18 N 4.010004 1.974667 0.000000 + 19 C 4.530422 2.962352 1.343535 0.000000 + 20 C 5.916074 4.256874 2.380891 1.399177 0.000000 + 21 C 6.694907 4.731740 2.769241 2.412247 1.390952 + 22 C 6.326359 4.149681 2.394414 2.760259 2.397949 + 23 C 5.044051 2.806296 1.347648 2.335859 2.736067 + 24 C 5.032168 2.808986 2.376400 3.637194 4.207761 + 25 C 6.310585 4.154801 3.686217 4.853432 5.167441 + 26 C 6.661228 4.737853 4.764022 6.026307 6.483264 + 27 C 5.864429 4.263019 4.861150 6.197629 6.922991 + 28 C 4.478275 2.969805 3.934061 5.267155 6.198838 + 29 N 3.980966 1.980578 2.596104 3.934615 4.862404 + 30 C 3.970951 3.184110 2.420484 1.490944 2.532390 + 31 H 6.527873 5.115998 3.360176 2.156001 1.091143 + 32 H 7.768598 5.822329 3.861769 3.407659 2.161364 + 33 H 7.188815 4.957453 3.378166 3.849820 3.392857 + 34 H 7.183652 4.961856 4.102783 5.081403 5.096460 + 35 H 7.735328 5.828724 5.763933 6.984018 7.316912 + 36 H 6.465859 5.122169 5.904671 7.245297 8.006323 + 37 C 3.899582 3.193893 4.728771 5.974837 7.100290 + 38 H 3.676590 3.076480 2.725848 2.140832 3.257608 + 39 H 3.301360 2.950005 2.708548 2.135453 3.258066 + 40 H 4.906693 4.281007 3.347303 2.152009 2.647258 + 41 H 3.143775 2.886390 4.635745 5.797911 6.999599 + 42 H 3.698988 3.162765 4.744697 5.898837 7.080678 + 43 H 4.813388 4.283910 5.778171 7.046847 8.136479 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390323 0.000000 + 23 C 2.395448 1.394842 0.000000 + 24 C 3.780675 2.533047 1.476058 0.000000 + 25 C 4.413114 3.027846 2.532281 1.394684 0.000000 + 26 C 5.793859 4.412610 3.778900 2.394028 1.388808 + 27 C 6.485060 5.168279 4.206794 2.734773 2.396728 + 28 C 6.028086 4.853606 3.636320 2.333888 2.757472 + 29 N 4.765229 3.685733 2.375374 1.345351 2.392070 + 30 C 3.796870 4.250077 3.677219 4.784689 6.105529 + 31 H 2.164279 3.395900 3.826752 5.296999 6.247804 + 32 H 1.092594 2.159340 3.393307 4.684551 5.104061 + 33 H 2.159513 1.089847 2.165125 2.789098 2.743800 + 34 H 4.095768 2.741959 2.787480 2.164637 1.089511 + 35 H 6.488737 5.102424 4.681905 3.391359 2.157323 + 36 H 7.572976 6.248798 5.295869 3.825321 3.394792 + 37 C 7.158367 6.107506 4.785638 3.676718 4.248369 + 38 H 4.435532 4.741063 4.006589 4.926955 6.267286 + 39 H 4.420757 4.720727 3.991405 4.928991 6.284107 + 40 H 4.032673 4.790915 4.484190 5.720236 6.986749 + 41 H 7.190871 6.245655 4.889958 3.973921 4.733109 + 42 H 7.261651 6.313260 4.971456 4.027509 4.729639 + 43 H 8.111550 6.986942 5.719047 4.481976 4.788790 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.390835 0.000000 + 28 C 2.409369 1.396514 0.000000 + 29 N 2.766717 2.379152 1.343457 0.000000 + 30 C 7.154516 7.096721 5.973182 4.728002 0.000000 + 31 H 7.571080 8.006605 7.247166 5.906547 2.750415 + 32 H 6.490201 7.320350 6.986912 5.765876 4.689484 + 33 H 4.097358 5.099077 5.082156 4.102467 5.339086 + 34 H 2.157914 3.391424 3.846721 3.375453 6.462803 + 35 H 1.092025 2.160801 3.404316 3.858737 8.173217 + 36 H 2.164672 1.091039 2.153464 3.358344 8.077737 + 37 C 3.794287 2.529048 1.491875 2.422456 6.353428 + 38 H 7.204152 7.015622 5.832375 4.685677 1.100844 + 39 H 7.238365 7.056354 5.860670 4.691782 1.098410 + 40 H 8.109062 8.134184 7.046831 5.779535 1.098661 + 41 H 4.456355 3.295859 2.141689 2.679161 6.018398 + 42 H 4.397863 3.215448 2.140034 2.763602 6.135773 + 43 H 4.031756 2.646976 2.152841 3.346720 7.450132 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505930 0.000000 + 33 H 4.308948 2.497527 0.000000 + 34 H 6.127915 4.583356 2.093098 0.000000 + 35 H 8.392132 7.062715 4.584025 2.495339 0.000000 + 36 H 9.087544 8.395938 6.130990 4.307744 2.506408 + 37 C 8.082282 8.178185 6.465035 5.337130 4.686069 + 38 H 3.518963 5.359742 5.806233 6.724979 8.243136 + 39 H 3.527012 5.341709 5.781604 6.736717 8.283349 + 40 H 2.403906 4.738071 5.867883 7.230760 9.097658 + 41 H 7.930719 8.237007 6.707743 5.795559 5.390725 + 42 H 8.010789 8.301804 6.762800 5.792829 5.306407 + 43 H 9.137218 9.101461 7.231198 5.865377 4.737090 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.745112 0.000000 + 38 H 7.940325 6.060463 0.000000 + 39 H 7.991390 6.094495 1.755182 0.000000 + 40 H 9.133712 7.451858 1.792000 1.793999 0.000000 + 41 H 3.583055 1.100667 5.805609 5.583636 7.106020 + 42 H 3.452630 1.101539 5.662701 5.973626 7.216935 + 43 H 2.403775 1.098050 7.150420 7.169966 8.548691 + 41 42 43 + 41 H 0.000000 + 42 H 1.753813 0.000000 + 43 H 1.799744 1.789150 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1710892 0.1372351 0.1208812 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3603.5405450680 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3603.4685287786 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24484 LenP2D= 63681. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.25D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.008679 0.008501 -0.004525 + Rot= 0.999999 -0.001152 0.000598 -0.000092 Ang= -0.15 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7800 S= 0.5149 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25905821 A.U. after 22 cycles + NFock= 22 Conv=0.77D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7802, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24484 LenP2D= 63681. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.003544476 0.002841171 -0.002177416 + 2 6 -0.001738154 0.003692592 -0.003585056 + 3 6 -0.003069992 -0.000006253 -0.000397070 + 4 6 -0.003494891 -0.001475475 0.001504297 + 5 6 0.000587122 -0.003890402 0.003603947 + 6 6 0.002657139 -0.000487671 0.000702395 + 7 1 -0.001209507 -0.004144164 0.003734991 + 8 1 0.003228489 0.000912056 -0.000490952 + 9 6 -0.000992117 0.000409077 -0.000943034 + 10 1 -0.000613629 -0.000438247 0.001295101 + 11 1 0.000686076 -0.001001088 -0.000396631 + 12 1 0.002019971 0.000747978 0.000172036 + 13 1 0.000929444 0.003794561 -0.003612112 + 14 1 -0.002952966 -0.000951872 0.000673085 + 15 53 0.000380767 -0.000092308 0.000088113 + 16 35 0.000054953 0.000060025 0.000013993 + 17 28 0.000083669 -0.000236349 0.000032590 + 18 7 0.000192491 0.000531477 -0.000486110 + 19 6 0.000354649 0.001401314 -0.000805402 + 20 6 0.000542182 -0.001080818 0.000399060 + 21 6 -0.000561918 -0.000264678 0.000252484 + 22 6 -0.000107531 -0.000547565 0.000297095 + 23 6 -0.000682257 0.000505073 -0.000359870 + 24 6 -0.000062817 0.000081929 -0.000079564 + 25 6 0.000136511 0.000126252 -0.000069780 + 26 6 0.000040017 0.000091859 -0.000084302 + 27 6 0.000049488 -0.000032117 0.000036314 + 28 6 -0.000069643 -0.000210045 0.000175033 + 29 7 -0.000027998 -0.000202416 0.000123784 + 30 6 -0.000709832 0.002055744 0.000558946 + 31 1 0.000011116 -0.000047682 0.000155011 + 32 1 -0.000000619 -0.000222341 0.000387352 + 33 1 -0.000135537 0.000036343 0.000051205 + 34 1 0.000033955 0.000031440 -0.000014166 + 35 1 0.000113609 0.000046874 -0.000021896 + 36 1 0.000070356 -0.000036599 0.000002690 + 37 6 0.000047356 0.000050895 0.000129707 + 38 1 0.000096719 0.000155749 0.000038264 + 39 1 -0.000131384 -0.001816776 -0.000780858 + 40 1 0.000665084 -0.000537680 0.000225327 + 41 1 0.000052241 0.000022064 -0.000050759 + 42 1 0.000143370 -0.000034614 -0.000187038 + 43 1 -0.000160458 0.000162686 -0.000110804 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004144164 RMS 0.001328609 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 83 Step number 1 out of a maximum of 40 + Point Number: 83 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.25959 + NET REACTION COORDINATE UP TO THIS POINT = 22.79662 + # OF POINTS ALONG THE PATH = 83 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.727332 -1.145720 -2.082495 + 2 6 0 0.526888 -0.660706 -2.438110 + 3 6 0 1.659074 -1.191227 -1.825581 + 4 6 0 1.560999 -2.208596 -0.869681 + 5 6 0 0.287486 -2.664907 -0.523360 + 6 6 0 -0.859782 -2.138524 -1.111798 + 7 1 0 0.613976 0.117283 -3.188095 + 8 1 0 2.651455 -0.809187 -2.100889 + 9 6 0 2.789900 -2.822749 -0.264560 + 10 1 0 2.591990 -3.178399 0.761721 + 11 1 0 3.125628 -3.701454 -0.850842 + 12 1 0 3.633523 -2.110543 -0.228999 + 13 1 0 0.172904 -3.447332 0.231455 + 14 1 0 -1.842237 -2.501302 -0.804055 + 15 53 0 -2.424115 -0.389304 -3.032502 + 16 35 0 -2.893779 -1.927014 2.116409 + 17 28 0 -1.579645 -0.204620 1.375104 + 18 7 0 -1.705036 1.422380 0.259531 + 19 6 0 -2.846052 1.969994 -0.191421 + 20 6 0 -2.811172 3.046471 -1.081549 + 21 6 0 -1.586623 3.540442 -1.517812 + 22 6 0 -0.415053 2.963328 -1.040322 + 23 6 0 -0.511904 1.907723 -0.134559 + 24 6 0 0.654246 1.249897 0.488517 + 25 6 0 1.975614 1.634354 0.260451 + 26 6 0 2.989133 0.968445 0.937558 + 27 6 0 2.656609 -0.056027 1.817829 + 28 6 0 1.316035 -0.403605 1.997739 + 29 7 0 0.347325 0.248924 1.334009 + 30 6 0 -4.125462 1.372636 0.289560 + 31 1 0 -3.748118 3.480789 -1.435104 + 32 1 0 -1.543889 4.373330 -2.225526 + 33 1 0 0.557514 3.335844 -1.364239 + 34 1 0 2.209424 2.442798 -0.431358 + 35 1 0 4.033211 1.248723 0.782663 + 36 1 0 3.428418 -0.595363 2.369126 + 37 6 0 0.894075 -1.488178 2.930279 + 38 1 0 -4.184767 1.424338 1.387431 + 39 1 0 -4.165686 0.301530 0.026850 + 40 1 0 -4.991921 1.885177 -0.146401 + 41 1 0 0.227651 -2.199021 2.418410 + 42 1 0 0.300908 -1.070134 3.758026 + 43 1 0 1.758587 -2.020494 3.346592 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390960 0.000000 + 3 C 2.400627 1.392296 0.000000 + 4 C 2.799479 2.434198 1.399430 0.000000 + 5 C 2.401809 2.782158 2.397659 1.396422 0.000000 + 6 C 1.394796 2.421963 2.784150 2.433867 1.392681 + 7 H 2.148636 1.084126 2.158905 3.417837 3.866263 + 8 H 3.395556 2.156282 1.098440 2.159470 3.394208 + 9 C 4.299795 3.810508 2.525355 1.501184 2.520708 + 10 H 4.820711 4.565342 3.393128 2.159846 2.688094 + 11 H 4.784773 4.303373 3.066291 2.162648 3.039198 + 12 H 4.835637 4.078404 2.700494 2.171507 3.404399 + 13 H 3.385589 3.875199 3.395602 2.161892 1.093190 + 14 H 2.171411 3.416238 3.875435 3.416431 2.154362 + 15 I 2.086565 3.022479 4.332687 4.885566 4.339003 + 16 Br 4.789019 5.835078 6.067053 5.370388 4.199204 + 17 Ni 3.683355 4.380194 4.659086 4.349555 3.625377 + 18 N 3.610559 4.074065 4.742981 5.012594 4.613998 + 19 C 4.215781 4.831658 5.741076 6.110872 5.604601 + 20 C 4.787353 5.169726 6.204415 6.839334 6.521740 + 21 C 4.797641 4.792027 5.746126 6.586276 6.558016 + 22 C 4.250638 3.996835 4.709454 5.539197 5.695423 + 23 C 3.628275 3.603091 4.144417 4.667056 4.658233 + 24 C 3.775956 3.497395 3.510529 3.824667 4.060062 + 25 C 4.530356 3.827315 3.526419 4.027079 4.684846 + 26 C 5.234742 4.484631 3.750757 3.924190 4.757565 + 27 C 5.277407 4.797330 3.944388 3.613396 4.230859 + 28 C 4.623245 4.512827 3.918648 3.397072 3.539398 + 29 N 3.843490 3.884398 3.711836 3.516910 3.455982 + 30 C 4.849335 5.763595 6.671437 6.819450 6.036282 + 31 H 5.563169 6.036031 7.156670 7.802277 7.408573 + 32 H 5.580962 5.447460 6.432979 7.402729 7.469142 + 33 H 4.717111 4.138424 4.681948 5.656181 6.065394 + 34 H 4.922220 4.060753 3.931015 4.716783 5.458110 + 35 H 6.050228 5.129679 4.288685 4.560168 5.572491 + 36 H 6.114743 5.615396 4.591427 4.071811 4.744992 + 37 C 5.279597 5.444184 4.826138 3.924728 3.698684 + 38 H 5.531676 6.417310 7.163456 7.162862 6.354061 + 39 H 4.285574 5.387223 6.291871 6.316598 5.378960 + 40 H 5.578666 6.495437 7.517954 7.760339 6.979792 + 41 H 4.720126 5.103112 4.590870 3.548162 2.979034 + 42 H 5.930824 6.213759 5.747690 4.929462 4.568779 + 43 H 6.034900 6.068681 5.239176 4.225090 4.189981 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.401711 0.000000 + 8 H 3.882554 2.488310 0.000000 + 9 C 3.808694 4.682466 2.728681 0.000000 + 10 H 4.062775 5.511362 3.716347 1.104042 0.000000 + 11 H 4.288862 5.133605 3.186324 1.108405 1.777277 + 12 H 4.579291 4.778820 2.482328 1.104627 1.790708 + 13 H 2.140969 4.959269 4.306141 2.735837 2.491081 + 14 H 1.091573 4.309712 4.973762 4.674514 4.751051 + 15 I 3.032494 3.083965 5.177415 6.385070 6.880153 + 16 Br 3.821413 6.679914 7.055832 6.227002 5.787470 + 17 Ni 3.231543 5.073301 5.509105 5.351263 5.159665 + 18 N 3.908330 4.355138 5.434197 6.204856 6.315362 + 19 C 4.655350 4.938055 6.449225 7.398628 7.548956 + 20 C 5.540127 4.974869 6.763539 8.153969 8.446349 + 21 C 5.739669 4.398920 6.100866 7.823988 8.234070 + 22 C 5.121698 3.711038 4.975957 6.659746 7.071809 + 23 C 4.177096 3.714481 4.610303 5.770283 6.025455 + 24 C 4.041619 3.847325 3.864414 4.659891 4.841415 + 25 C 4.914992 4.005999 3.464618 4.561191 4.877887 + 26 C 5.354182 4.835996 3.536405 3.982202 4.169527 + 27 C 5.028371 5.409406 3.990442 3.465380 3.296778 + 28 C 4.172929 5.259000 4.329733 3.625263 3.294736 + 29 N 3.624774 4.531871 4.269325 4.237543 4.136735 + 30 C 4.995669 6.011012 7.510073 8.107436 8.127669 + 31 H 6.326428 5.780485 7.733156 9.156989 9.453454 + 32 H 6.641734 4.867942 6.668953 8.626162 9.113603 + 33 H 5.660491 3.699835 4.701971 6.642372 7.148018 + 34 H 5.556216 3.943738 3.682137 5.300071 5.759136 + 35 H 6.245303 5.360807 3.802514 4.383992 4.655853 + 36 H 5.734705 6.269901 4.542072 3.507885 3.155224 + 37 C 4.453914 6.331703 5.372342 3.947433 3.231471 + 38 H 5.476829 6.758089 7.993181 8.331434 8.215907 + 39 H 4.263729 5.763244 7.227335 7.630610 7.636499 + 40 H 5.847797 6.618416 8.336715 9.095892 9.164071 + 41 H 3.694393 6.078439 5.313241 3.761979 3.048590 + 42 H 5.118968 7.053833 6.318231 5.044595 4.321074 + 43 H 5.171753 6.970105 5.651507 3.840266 2.952434 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.782033 0.000000 + 13 H 3.155079 3.738303 0.000000 + 14 H 5.110992 5.519722 2.455208 0.000000 + 15 I 6.821264 6.893278 5.171989 3.124916 0.000000 + 16 Br 6.941648 6.938321 3.907552 3.156684 5.394110 + 17 Ni 6.270748 5.777786 3.859345 3.176859 4.491574 + 18 N 7.128949 6.420313 5.219344 4.067595 3.825802 + 19 C 8.262029 7.657486 6.216136 4.623360 3.716996 + 20 C 8.990735 8.297935 7.266235 5.638583 3.969960 + 21 C 8.665750 7.800294 7.415177 6.089126 4.294017 + 22 C 7.549281 6.541665 6.561987 5.652863 4.386942 + 23 C 6.723657 5.774075 5.411057 4.653763 4.163047 + 24 C 5.693635 4.547909 4.728820 4.687715 4.955892 + 25 C 5.570309 4.124618 5.392044 5.728247 5.856309 + 26 C 5.002495 3.355035 5.284772 6.197943 6.848950 + 27 C 4.542127 3.060213 4.492919 5.752675 7.032109 + 28 C 4.718564 3.639059 3.700105 4.714347 6.268353 + 29 N 5.300757 4.336955 3.861134 4.114516 5.211011 + 30 C 8.923296 8.520756 6.458437 4.627797 4.127361 + 31 H 9.958632 9.338431 8.133308 6.309993 4.391159 + 32 H 9.428482 8.534185 8.375374 7.026390 4.910060 + 33 H 7.508818 6.357179 6.978943 6.335999 5.054695 + 34 H 6.226333 4.775135 6.267405 6.403045 6.021332 + 35 H 5.291153 3.530989 6.103993 7.148514 7.676958 + 36 H 4.484158 3.014646 4.827187 6.440613 7.966944 + 37 C 4.916838 4.227641 3.412041 4.739100 6.911778 + 38 H 9.204645 8.731202 6.637676 5.069587 5.091660 + 39 H 8.364059 8.167693 5.737525 3.734258 3.587472 + 40 H 9.879336 9.506360 7.433293 5.440057 4.482908 + 41 H 4.619912 4.314692 2.518740 3.841887 6.326088 + 42 H 6.012034 5.299542 4.254898 5.239646 7.348507 + 43 H 4.723651 4.038360 3.775491 5.515884 7.800553 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.289786 0.000000 + 18 N 4.009931 1.976704 0.000000 + 19 C 4.529352 2.964243 1.343562 0.000000 + 20 C 5.913485 4.256923 2.379013 1.397264 0.000000 + 21 C 6.693974 4.732283 2.767518 2.410763 1.390630 + 22 C 6.326491 4.150477 2.393365 2.759910 2.397916 + 23 C 5.044342 2.807338 1.347007 2.335671 2.734990 + 24 C 5.033019 2.809258 2.376636 3.637712 4.207364 + 25 C 6.311807 4.155015 3.686749 4.854412 5.168013 + 26 C 6.661984 4.737221 4.764556 6.027195 6.483712 + 27 C 5.864857 4.261917 4.861885 6.198479 6.923043 + 28 C 4.478548 2.968540 3.934775 5.267767 6.198296 + 29 N 3.981408 1.980052 2.596861 3.935312 4.861820 + 30 C 3.967632 3.185486 2.421123 1.491666 2.531604 + 31 H 6.525907 5.116814 3.359021 2.154755 1.091559 + 32 H 7.769744 5.824384 3.861293 3.407232 2.162231 + 33 H 7.191940 4.960478 3.378921 3.850365 3.392889 + 34 H 7.185336 4.962779 4.103849 5.083203 5.098388 + 35 H 7.736108 5.828151 5.764659 6.985222 7.317975 + 36 H 6.465860 5.120689 5.905424 7.246133 8.006410 + 37 C 3.899077 3.191454 4.728596 5.974321 7.098356 + 38 H 3.664644 3.072510 2.724193 2.140717 3.257904 + 39 H 3.309140 2.959997 2.713898 2.138422 3.255450 + 40 H 4.904621 4.280871 3.344036 2.148015 2.641736 + 41 H 3.147780 2.886597 4.637951 5.799962 6.999953 + 42 H 3.692583 3.156566 4.740876 5.894393 7.074812 + 43 H 4.813169 4.281116 5.777544 7.045867 8.134203 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390551 0.000000 + 23 C 2.394615 1.394307 0.000000 + 24 C 3.780667 2.533100 1.476775 0.000000 + 25 C 4.414173 3.028774 2.533478 1.394931 0.000000 + 26 C 5.794959 4.413621 3.780071 2.394274 1.388931 + 27 C 6.485839 5.169202 4.208041 2.735319 2.397201 + 28 C 6.028269 4.854145 3.637346 2.334477 2.757987 + 29 N 4.765199 3.686009 2.376253 1.345736 2.392336 + 30 C 3.796272 4.250415 3.677498 4.785421 6.106756 + 31 H 2.163899 3.396019 3.826099 5.296981 6.248627 + 32 H 1.093795 2.160343 3.393576 4.685473 5.105778 + 33 H 2.159345 1.090677 2.166864 2.791637 2.746942 + 34 H 4.098192 2.744024 2.789269 2.165124 1.089426 + 35 H 6.490508 5.103939 4.683337 3.391743 2.157573 + 36 H 7.573890 6.249871 5.297170 3.825925 3.395407 + 37 C 7.157261 6.106996 4.785618 3.676516 4.248284 + 38 H 4.434938 4.740593 4.005001 4.924888 6.266138 + 39 H 4.419060 4.721364 3.994500 4.933993 6.288605 + 40 H 4.026999 4.786358 4.480089 5.717159 6.983909 + 41 H 7.192140 6.247060 4.891824 3.975111 4.733596 + 42 H 7.256352 6.309165 4.967948 4.024560 4.727783 + 43 H 8.110294 6.986288 5.718779 4.481476 4.788454 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391040 0.000000 + 28 C 2.409515 1.396538 0.000000 + 29 N 2.766592 2.379049 1.343403 0.000000 + 30 C 7.155468 7.097406 5.973507 4.728575 0.000000 + 31 H 7.571786 8.006946 7.246970 5.906402 2.749757 + 32 H 6.492044 7.322030 6.988150 5.766949 4.689812 + 33 H 4.100685 5.102602 5.085443 4.105337 5.340365 + 34 H 2.157683 3.391600 3.847163 3.375947 6.464963 + 35 H 1.092083 2.160781 3.404356 3.858670 8.174499 + 36 H 2.165145 1.091100 2.153338 3.358188 8.078287 + 37 C 3.794100 2.528858 1.491301 2.421680 6.352432 + 38 H 7.202434 7.012927 5.828608 4.682340 1.100686 + 39 H 7.243314 7.062518 5.867783 4.698797 1.103586 + 40 H 8.106330 8.131819 7.044584 5.777238 1.097047 + 41 H 4.455508 3.294383 2.141276 2.680053 6.019828 + 42 H 4.397431 3.215914 2.138540 2.760059 6.131078 + 43 H 4.031309 2.646260 2.151648 3.345506 7.448543 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505997 0.000000 + 33 H 4.308654 2.496816 0.000000 + 34 H 6.130028 4.586213 2.096808 0.000000 + 35 H 8.393431 7.065155 4.587562 2.495167 0.000000 + 36 H 9.087896 8.397772 6.134695 4.308025 2.506649 + 37 C 8.080665 8.178219 6.467406 5.336976 4.685835 + 38 H 3.519425 5.359500 5.806442 6.725394 8.242071 + 39 H 3.524111 5.341027 5.783667 6.740698 8.287963 + 40 H 2.398703 4.733136 5.863769 7.228520 9.095121 + 41 H 7.931996 8.240164 6.712077 5.796127 5.389332 + 42 H 8.004630 8.296835 6.761367 5.790861 5.306597 + 43 H 9.135236 9.101420 7.233593 5.864908 4.736605 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.744979 0.000000 + 38 H 7.937475 6.054565 0.000000 + 39 H 7.997568 6.101978 1.764156 0.000000 + 40 H 9.131433 7.449190 1.793464 1.794608 0.000000 + 41 H 3.580372 1.100649 5.801817 5.592291 7.106537 + 42 H 3.454819 1.100806 5.653617 5.979431 7.210579 + 43 H 2.403077 1.097296 7.143433 7.177011 8.545445 + 41 42 43 + 41 H 0.000000 + 42 H 1.753374 0.000000 + 43 H 1.799210 1.788097 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1712919 0.1372845 0.1210235 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3605.0723153139 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3605.0002280707 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24483 LenP2D= 63698. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.012853 0.008509 -0.002491 + Rot= 0.999999 -0.001085 0.000857 -0.000253 Ang= -0.16 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25916086 A.U. after 21 cycles + NFock= 21 Conv=0.55D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5149 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7801, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24483 LenP2D= 63698. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003561808 -0.000972463 0.000405554 + 2 6 0.001269949 -0.002679234 0.002606563 + 3 6 0.004112029 0.001150877 -0.000284616 + 4 6 0.003130036 -0.000433585 -0.000352347 + 5 6 -0.001813952 -0.000508591 0.000462339 + 6 6 -0.001091057 0.000256989 -0.000291717 + 7 1 0.001455890 0.003834924 -0.003356425 + 8 1 -0.003232031 -0.000815210 0.000351317 + 9 6 0.002437603 -0.001953005 0.001446484 + 10 1 0.001046822 0.001046766 -0.002299610 + 11 1 -0.001331524 0.002822985 0.001472208 + 12 1 -0.003007258 -0.001861926 -0.000194768 + 13 1 -0.000018556 -0.000004011 0.000052542 + 14 1 0.000374782 0.000200295 -0.000162773 + 15 53 0.000211445 -0.000227016 0.000245742 + 16 35 -0.000056845 -0.000109608 0.000082641 + 17 28 0.000079321 0.000159160 -0.000111720 + 18 7 -0.000020870 0.000083776 -0.000041154 + 19 6 0.000256419 -0.000274890 -0.000003233 + 20 6 -0.000075598 0.000609026 -0.000173759 + 21 6 0.000004468 0.000436195 -0.000264592 + 22 6 0.000083603 0.000488367 -0.000204209 + 23 6 0.000080461 0.000017362 -0.000087965 + 24 6 -0.000081617 -0.000051558 0.000003773 + 25 6 -0.000059700 -0.000068563 0.000003015 + 26 6 0.000019154 -0.000055455 0.000059105 + 27 6 0.000068886 0.000075310 -0.000074854 + 28 6 0.000054672 0.000085599 -0.000115062 + 29 7 -0.000094809 0.000141626 -0.000164161 + 30 6 0.000525892 -0.000942995 -0.000848171 + 31 1 0.000235080 -0.000262441 0.000108290 + 32 1 -0.000055677 -0.001031054 0.000718035 + 33 1 -0.000545258 -0.000351909 0.000304454 + 34 1 -0.000017248 0.000101005 -0.000065645 + 35 1 0.000061743 0.000065102 -0.000032501 + 36 1 0.000067286 0.000036464 -0.000017828 + 37 6 -0.000065878 -0.000060510 -0.000162421 + 38 1 -0.000166973 -0.000288063 -0.000053460 + 39 1 0.000061467 0.001369521 0.000599365 + 40 1 -0.000446413 -0.000021689 0.000212503 + 41 1 0.000033706 0.000016994 -0.000023963 + 42 1 -0.000139067 0.000085835 0.000171567 + 43 1 0.000211427 -0.000110400 0.000081459 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004112029 RMS 0.001094717 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 84 Step number 1 out of a maximum of 40 + Point Number: 84 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26737 + NET REACTION COORDINATE UP TO THIS POINT = 23.06398 + # OF POINTS ALONG THE PATH = 84 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.723270 -1.136473 -2.091300 + 2 6 0 0.547968 -0.661044 -2.428456 + 3 6 0 1.672428 -1.205230 -1.806738 + 4 6 0 1.556794 -2.230153 -0.857615 + 5 6 0 0.267875 -2.673679 -0.525795 + 6 6 0 -0.870809 -2.133016 -1.124108 + 7 1 0 0.669657 0.136037 -3.179279 + 8 1 0 2.652797 -0.824783 -2.081880 + 9 6 0 2.776216 -2.850106 -0.241231 + 10 1 0 2.587574 -3.195321 0.781303 + 11 1 0 3.106330 -3.716264 -0.827594 + 12 1 0 3.607084 -2.136993 -0.212518 + 13 1 0 0.148519 -3.450795 0.226661 + 14 1 0 -1.860464 -2.487858 -0.825694 + 15 53 0 -2.405645 -0.368080 -3.046525 + 16 35 0 -2.882626 -1.930925 2.119793 + 17 28 0 -1.574157 -0.205753 1.371640 + 18 7 0 -1.706981 1.425263 0.261554 + 19 6 0 -2.849247 1.970444 -0.187967 + 20 6 0 -2.818678 3.048475 -1.075148 + 21 6 0 -1.596442 3.544783 -1.510800 + 22 6 0 -0.423537 2.971512 -1.035012 + 23 6 0 -0.516058 1.914391 -0.132374 + 24 6 0 0.653681 1.257204 0.484746 + 25 6 0 1.973479 1.646416 0.254163 + 26 6 0 2.991213 0.981177 0.926162 + 27 6 0 2.663979 -0.047023 1.804296 + 28 6 0 1.324552 -0.398950 1.986959 + 29 7 0 0.351859 0.252304 1.327306 + 30 6 0 -4.125954 1.365306 0.289162 + 31 1 0 -3.757201 3.477047 -1.428752 + 32 1 0 -1.554326 4.371350 -2.219605 + 33 1 0 0.547099 3.342972 -1.358827 + 34 1 0 2.202903 2.458754 -0.435155 + 35 1 0 4.034197 1.265689 0.769359 + 36 1 0 3.439245 -0.585231 2.352297 + 37 6 0 0.907191 -1.486015 2.918725 + 38 1 0 -4.186674 1.408011 1.387561 + 39 1 0 -4.161462 0.297395 0.024126 + 40 1 0 -4.998564 1.873976 -0.140398 + 41 1 0 0.245228 -2.200041 2.405478 + 42 1 0 0.310279 -1.070828 3.745262 + 43 1 0 1.773950 -2.013944 3.336218 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.398482 0.000000 + 3 C 2.413519 1.395378 0.000000 + 4 C 2.813682 2.438724 1.401668 0.000000 + 5 C 2.407525 2.783751 2.402068 1.402901 0.000000 + 6 C 1.396541 2.425068 2.791922 2.444118 1.395313 + 7 H 2.177895 1.101763 2.165275 3.431616 3.885474 + 8 H 3.390438 2.139446 1.086999 2.162201 3.395243 + 9 C 4.313432 3.813270 2.524832 1.500420 2.530588 + 10 H 4.842767 4.570022 3.390563 2.163356 2.713230 + 11 H 4.787286 4.294455 3.052882 2.147205 3.038896 + 12 H 4.825228 4.055490 2.674437 2.151399 3.396541 + 13 H 3.389549 3.871939 3.391102 2.156121 1.088276 + 14 H 2.172835 3.421497 3.884445 3.427110 2.157382 + 15 I 2.081650 3.031776 4.343797 4.894851 4.337923 + 16 Br 4.798674 5.836792 6.057458 5.353778 4.180487 + 17 Ni 3.685404 4.376235 4.652027 4.344033 3.617182 + 18 N 3.614706 4.083335 4.755810 5.026613 4.617500 + 19 C 4.218459 4.846194 5.757679 6.124267 5.603433 + 20 C 4.789269 5.189054 6.228906 6.859737 6.524696 + 21 C 4.797246 4.809321 5.773709 6.612067 6.566216 + 22 C 4.252191 4.010109 4.736434 5.568708 5.710126 + 23 C 3.631542 3.610680 4.162331 4.690408 4.671158 + 24 C 3.776466 3.489641 3.514587 3.844373 4.076994 + 25 C 4.529693 3.814826 3.531264 4.054314 4.709633 + 26 C 5.233249 4.463159 3.740094 3.943609 4.783588 + 27 C 5.275985 4.771866 3.919717 3.616308 4.250877 + 28 C 4.622738 4.490842 3.894001 3.390994 3.550337 + 29 N 3.843367 3.870195 3.700073 3.519707 3.464450 + 30 C 4.848068 5.773828 6.679947 6.821734 6.023562 + 31 H 5.561320 6.054559 7.179656 7.819007 7.405944 + 32 H 5.571645 5.457861 6.456054 7.423875 7.471402 + 33 H 4.713362 4.144424 4.706711 5.685984 6.080460 + 34 H 4.922495 4.055268 3.948090 4.752029 5.485838 + 35 H 6.048739 5.108044 4.280148 4.583174 5.601895 + 36 H 6.113587 5.587560 4.561097 4.068528 4.764726 + 37 C 5.280240 5.422357 4.795251 3.903392 3.699187 + 38 H 5.529199 6.423380 7.166705 7.159922 6.337519 + 39 H 4.283943 5.395599 6.296365 6.313827 5.361784 + 40 H 5.580947 6.513491 7.533946 7.767303 6.968866 + 41 H 4.721247 5.082035 4.557336 3.516943 2.969378 + 42 H 5.927730 6.191866 5.718235 4.907576 4.562111 + 43 H 6.038544 6.046886 5.207141 4.205013 4.197458 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.427151 0.000000 + 8 H 3.878738 2.461768 0.000000 + 9 C 3.820273 4.689005 2.739554 0.000000 + 10 H 4.088949 5.519290 3.717731 1.095598 0.000000 + 11 H 4.290948 5.129134 3.184272 1.096825 1.768909 + 12 H 4.569742 4.753611 2.475293 1.095306 1.774018 + 13 H 2.144796 4.973668 4.300780 2.735789 2.514336 + 14 H 1.092877 4.338859 4.971253 4.687390 4.782049 + 15 I 3.027607 3.119173 5.169812 6.393888 6.897666 + 16 Br 3.822452 6.706057 7.036939 6.200146 5.771771 + 17 Ni 3.230759 5.085507 5.493373 5.340384 5.158103 + 18 N 3.909040 4.376053 5.437100 6.215355 6.329545 + 19 C 4.650695 4.969475 6.455439 7.408534 7.561987 + 20 C 5.535742 5.007809 6.778841 8.172608 8.465162 + 21 C 5.737027 4.420246 6.121705 7.850258 8.257647 + 22 C 5.124861 3.719258 4.997162 6.690273 7.098988 + 23 C 4.182211 3.721840 4.620096 5.792352 6.047850 + 24 C 4.050441 3.831755 3.862474 4.679978 4.863421 + 25 C 4.926837 3.971111 3.467765 4.594400 4.908911 + 26 C 5.368149 4.791506 3.524817 4.010955 4.198457 + 27 C 5.041988 5.370926 3.963256 3.471894 3.311213 + 28 C 4.183938 5.234989 4.301281 3.616673 3.296744 + 29 N 3.632369 4.519272 4.251704 4.238250 4.145197 + 30 C 4.983128 6.044756 7.507983 8.104997 8.130990 + 31 H 6.316397 5.815820 7.747283 9.172165 9.468950 + 32 H 6.631296 4.879032 6.687200 8.649681 9.133197 + 33 H 5.661449 3.689648 4.725140 6.676241 7.175860 + 34 H 5.568367 3.908462 3.700773 5.343247 5.796232 + 35 H 6.260632 5.309236 3.795775 4.420812 4.689720 + 36 H 5.749574 6.228096 4.509746 3.506516 3.163216 + 37 C 4.463675 6.314517 5.337642 3.916545 3.211539 + 38 H 5.462812 6.786597 7.987538 8.322642 8.212713 + 39 H 4.248969 5.798926 7.220019 7.622897 7.636876 + 40 H 5.836269 6.662129 8.342421 9.098040 9.170431 + 41 H 3.702433 6.068518 5.274856 3.719348 3.019124 + 42 H 5.121911 7.038106 6.285182 5.013861 4.299371 + 43 H 5.186852 6.949358 5.616250 3.808128 2.930055 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.767248 0.000000 + 13 H 3.151281 3.725671 0.000000 + 14 H 5.116447 5.513001 2.463882 0.000000 + 15 I 6.820253 6.878485 5.171134 3.118135 0.000000 + 16 Br 6.909567 6.899165 3.883528 3.167156 5.418564 + 17 Ni 6.250382 5.751913 3.848232 3.180919 4.498655 + 18 N 7.126676 6.415116 5.217283 4.064256 3.827217 + 19 C 8.259339 7.652180 6.208733 4.610948 3.719789 + 20 C 8.996038 8.302026 7.262195 5.624178 3.966078 + 21 C 8.677882 7.813118 7.416318 6.077157 4.280626 + 22 C 7.565007 6.558905 6.570015 5.649185 4.373535 + 23 C 6.731218 5.781041 5.418098 4.654880 4.156018 + 24 C 5.698517 4.552949 4.742051 4.697197 4.946806 + 25 C 5.586760 4.147366 5.414130 5.740856 5.842042 + 26 C 5.015462 3.376222 5.311552 6.216266 6.835847 + 27 C 4.537162 3.053680 4.516872 5.774522 7.023861 + 28 C 4.701172 3.615031 3.714225 4.734858 6.265084 + 29 N 5.289634 4.321607 3.868554 4.127743 5.207600 + 30 C 8.909289 8.503980 6.439710 4.606758 4.134114 + 31 H 9.960580 9.339666 8.123425 6.288193 4.385076 + 32 H 9.437632 8.545588 8.370773 7.006100 4.885769 + 33 H 7.527594 6.380247 6.987697 6.330811 5.033779 + 34 H 6.253082 4.810633 6.291364 6.413458 6.004078 + 35 H 5.313290 3.567178 6.135002 7.168008 7.661706 + 36 H 4.475031 3.002401 4.853727 6.465797 7.959721 + 37 C 4.883147 4.185437 3.418063 4.762801 6.914395 + 38 H 9.184390 8.710338 6.614348 5.048519 5.097812 + 39 H 8.345998 8.144480 5.715408 3.711390 3.599256 + 40 H 9.869769 9.494749 7.414876 5.416908 4.493954 + 41 H 4.575761 4.261450 2.514156 3.867460 6.333051 + 42 H 5.977227 5.260195 4.250996 5.254877 7.348364 + 43 H 4.691530 3.996129 3.791558 5.545725 7.804952 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.290861 0.000000 + 18 N 4.012380 1.977409 0.000000 + 19 C 4.532941 2.965479 1.343154 0.000000 + 20 C 5.916601 4.257418 2.378541 1.396486 0.000000 + 21 C 6.694689 4.730273 2.765108 2.407894 1.389236 + 22 C 6.327227 4.148604 2.391484 2.757479 2.396713 + 23 C 5.045726 2.806535 1.346374 2.334524 2.734416 + 24 C 5.034184 2.808929 2.377138 3.637549 4.207042 + 25 C 6.313454 4.155119 3.687106 4.853778 5.166973 + 26 C 6.663863 4.738128 4.765705 6.027513 6.483348 + 27 C 5.866298 4.263119 4.863433 6.199593 6.923355 + 28 C 4.479391 2.969589 3.936365 5.269244 6.198999 + 29 N 3.982011 1.980232 2.598170 3.936387 4.862373 + 30 C 3.970166 3.186166 2.419873 1.491250 2.530488 + 31 H 6.527114 5.115749 3.357134 2.152621 1.090657 + 32 H 7.766172 5.817843 3.854721 3.401282 2.158325 + 33 H 7.188727 4.954657 3.374036 3.845766 3.390525 + 34 H 7.187464 4.962891 4.103742 5.081709 5.096434 + 35 H 7.738505 5.829368 5.765801 6.985339 7.317270 + 36 H 6.467689 5.122489 5.907363 7.247727 8.007047 + 37 C 3.898582 3.192120 4.729693 5.975741 7.098924 + 38 H 3.658580 3.070787 2.723429 2.141806 3.259980 + 39 H 3.315517 2.960253 2.711629 2.136816 3.252678 + 40 H 4.905398 4.282300 3.346256 2.152007 2.646717 + 41 H 3.152381 2.890704 4.642237 5.804712 7.003513 + 42 H 3.684638 3.151751 4.736669 5.890860 7.070741 + 43 H 4.813552 4.282399 5.779151 7.047637 8.135138 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389503 0.000000 + 23 C 2.392795 1.393134 0.000000 + 24 C 3.778661 2.531584 1.476828 0.000000 + 25 C 4.411715 3.027134 2.533578 1.395179 0.000000 + 26 C 5.792878 4.412273 3.780520 2.394806 1.389211 + 27 C 6.483990 5.167783 4.208381 2.735602 2.397382 + 28 C 6.026571 4.852643 3.637439 2.334428 2.758117 + 29 N 4.763523 3.684547 2.376232 1.345670 2.392664 + 30 C 3.793207 4.247497 3.675668 4.784857 6.106008 + 31 H 2.163376 3.394688 3.824591 5.295758 6.246927 + 32 H 1.089674 2.154411 3.386913 4.678324 5.098058 + 33 H 2.158377 1.088565 2.162252 2.785776 2.741276 + 34 H 4.095301 2.742432 2.789401 2.165648 1.089810 + 35 H 6.488258 5.102645 4.683883 3.392487 2.157994 + 36 H 7.572231 6.248629 5.297746 3.826445 3.395716 + 37 C 7.155264 6.105115 4.785144 3.676108 4.248411 + 38 H 4.435718 4.740738 4.005002 4.926140 6.268087 + 39 H 4.413712 4.716435 3.991007 4.931430 6.285720 + 40 H 4.030389 4.789133 4.482696 5.720060 6.986906 + 41 H 7.192496 6.247334 4.893751 3.976001 4.733946 + 42 H 7.250216 6.303175 4.962904 4.021022 4.726248 + 43 H 8.108796 6.985083 5.719010 4.481775 4.789271 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391185 0.000000 + 28 C 2.409937 1.396883 0.000000 + 29 N 2.767374 2.379709 1.343653 0.000000 + 30 C 7.155934 7.098838 5.975210 4.729411 0.000000 + 31 H 7.570738 8.006448 7.246699 5.905861 2.747118 + 32 H 6.484677 7.314909 6.981323 5.760266 4.684387 + 33 H 4.095478 5.096920 5.079438 4.099471 5.335209 + 34 H 2.158206 3.392146 3.847675 3.376545 6.463335 + 35 H 1.092406 2.161436 3.405253 3.859776 8.174876 + 36 H 2.165231 1.091334 2.154088 3.359170 8.080431 + 37 C 3.794798 2.529616 1.491339 2.421314 6.354304 + 38 H 7.205355 7.015857 5.830781 4.683756 1.100905 + 39 H 7.241684 7.062172 5.868046 4.697912 1.100881 + 40 H 8.109943 8.135518 7.047953 5.780225 1.097595 + 41 H 4.455217 3.293518 2.141035 2.681011 6.024760 + 42 H 4.398346 3.217985 2.138176 2.756613 6.128584 + 43 H 4.032474 2.647209 2.151898 3.345736 7.450688 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505570 0.000000 + 33 H 4.306955 2.492887 0.000000 + 34 H 6.127559 4.578105 2.092055 0.000000 + 35 H 8.392120 7.057664 4.583026 2.495576 0.000000 + 36 H 9.087753 8.390812 6.129251 4.308628 2.507103 + 37 C 8.080166 8.171305 6.461133 5.337470 4.687198 + 38 H 3.520934 5.359317 5.804768 6.727038 8.245311 + 39 H 3.519157 5.331847 5.775694 6.737028 8.286242 + 40 H 2.402223 4.735267 5.864887 7.231181 9.098816 + 41 H 7.934109 8.234863 6.707169 5.797073 5.389292 + 42 H 7.999873 8.286958 6.751994 5.789288 5.308754 + 43 H 9.135072 9.094865 7.228081 5.866198 4.738510 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.746553 0.000000 + 38 H 7.940930 6.055354 0.000000 + 39 H 7.998134 6.103319 1.758710 0.000000 + 40 H 9.135527 7.451558 1.791911 1.792600 0.000000 + 41 H 3.579411 1.100659 5.804822 5.597048 7.111713 + 42 H 3.459274 1.100839 5.650309 5.976233 7.207915 + 43 H 2.404689 1.097397 7.143954 7.179231 8.548083 + 41 42 43 + 41 H 0.000000 + 42 H 1.753390 0.000000 + 43 H 1.799417 1.788608 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1713105 0.1370258 0.1209463 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3604.2915838050 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3604.2194939695 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24488 LenP2D= 63702. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.29D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.009774 0.006364 -0.002164 + Rot= 0.999999 -0.000902 0.000558 0.000013 Ang= -0.12 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5149 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25913505 A.U. after 21 cycles + NFock= 21 Conv=0.62D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7800 S= 0.5149 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7800, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24488 LenP2D= 63702. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.003837728 -0.000185277 0.000641126 + 2 6 -0.000335358 0.002812821 -0.002612079 + 3 6 -0.006758384 -0.001786904 0.000477861 + 4 6 -0.003354358 0.001071939 -0.000287965 + 5 6 0.003239264 0.004009464 -0.003370694 + 6 6 0.000734220 -0.000136957 0.000095464 + 7 1 -0.001571898 -0.004963258 0.004498276 + 8 1 0.004519334 0.001010546 -0.000279871 + 9 6 -0.002386825 0.002871343 -0.001248205 + 10 1 -0.001066186 -0.001082026 0.002311450 + 11 1 0.001265219 -0.003429993 -0.001570322 + 12 1 0.002374540 0.001444299 0.000145782 + 13 1 -0.001556977 -0.002544437 0.002101945 + 14 1 0.001235826 0.000356279 -0.000301252 + 15 53 -0.000206179 0.000468963 -0.000454934 + 16 35 0.000021598 0.000017781 -0.000001766 + 17 28 -0.000042889 0.000070859 0.000023009 + 18 7 -0.000026099 -0.000513021 0.000274196 + 19 6 -0.000365311 -0.000697593 0.000384361 + 20 6 -0.000429861 0.000088111 0.000004147 + 21 6 0.000409284 -0.000495898 0.000269157 + 22 6 -0.000192020 -0.000129064 0.000078491 + 23 6 0.000454484 -0.000407506 0.000279155 + 24 6 0.000063751 -0.000026038 0.000041633 + 25 6 -0.000025574 -0.000012818 0.000042364 + 26 6 -0.000082106 0.000037966 -0.000037388 + 27 6 -0.000041967 0.000041475 -0.000049496 + 28 6 0.000038861 0.000182594 -0.000202251 + 29 7 0.000148959 0.000165911 -0.000076223 + 30 6 -0.000303930 0.000282742 0.000345617 + 31 1 -0.000185169 0.000155291 -0.000124000 + 32 1 -0.000145634 0.001361194 -0.000953640 + 33 1 0.000581940 0.000429083 -0.000304510 + 34 1 -0.000053963 -0.000113297 0.000101476 + 35 1 -0.000148326 -0.000029199 0.000006864 + 36 1 -0.000083379 0.000081046 -0.000065888 + 37 6 0.000031648 -0.000045014 -0.000201210 + 38 1 0.000089435 -0.000026188 -0.000089365 + 39 1 0.000071906 -0.000314962 -0.000139200 + 40 1 0.000154348 0.000018361 0.000010794 + 41 1 0.000048913 0.000006555 0.000005257 + 42 1 -0.000103714 0.000033710 0.000164876 + 43 1 0.000144849 -0.000078882 0.000066958 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006758384 RMS 0.001440802 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 85 Step number 1 out of a maximum of 40 + Point Number: 85 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26855 + NET REACTION COORDINATE UP TO THIS POINT = 23.33254 + # OF POINTS ALONG THE PATH = 85 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.706304 -1.129489 -2.093403 + 2 6 0 0.563005 -0.659120 -2.423397 + 3 6 0 1.675962 -1.211294 -1.797329 + 4 6 0 1.548322 -2.235136 -0.850356 + 5 6 0 0.261870 -2.672782 -0.528575 + 6 6 0 -0.868411 -2.125899 -1.132867 + 7 1 0 0.672342 0.123356 -3.162698 + 8 1 0 2.685110 -0.840961 -2.048901 + 9 6 0 2.759453 -2.864803 -0.227479 + 10 1 0 2.556104 -3.202265 0.801047 + 11 1 0 3.082581 -3.752468 -0.802226 + 12 1 0 3.606123 -2.163621 -0.199774 + 13 1 0 0.105425 -3.467556 0.223157 + 14 1 0 -1.858057 -2.477537 -0.842704 + 15 53 0 -2.377358 -0.338508 -3.066710 + 16 35 0 -2.871340 -1.934608 2.122200 + 17 28 0 -1.569505 -0.206264 1.368479 + 18 7 0 -1.707325 1.421494 0.258369 + 19 6 0 -2.852463 1.964565 -0.187689 + 20 6 0 -2.826548 3.048943 -1.069703 + 21 6 0 -1.605875 3.552420 -1.505430 + 22 6 0 -0.430247 2.981066 -1.032718 + 23 6 0 -0.518065 1.918115 -0.134475 + 24 6 0 0.653785 1.263888 0.480132 + 25 6 0 1.971752 1.657519 0.248617 + 26 6 0 2.992369 0.993356 0.916644 + 27 6 0 2.669418 -0.037761 1.792440 + 28 6 0 1.331323 -0.393177 1.977189 + 29 7 0 0.355779 0.256997 1.321144 + 30 6 0 -4.126519 1.355741 0.290094 + 31 1 0 -3.766743 3.475965 -1.421432 + 32 1 0 -1.570203 4.385585 -2.211408 + 33 1 0 0.539515 3.359297 -1.355605 + 34 1 0 2.197242 2.472403 -0.438654 + 35 1 0 4.034088 1.280812 0.758553 + 36 1 0 3.446978 -0.575269 2.337429 + 37 6 0 0.919820 -1.484533 2.907454 + 38 1 0 -4.183849 1.394646 1.388046 + 39 1 0 -4.159355 0.289390 0.024813 + 40 1 0 -5.002577 1.863021 -0.134731 + 41 1 0 0.262140 -2.201487 2.392818 + 42 1 0 0.319893 -1.075249 3.735908 + 43 1 0 1.790344 -2.008792 3.323732 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.393302 0.000000 + 3 C 2.401987 1.391233 0.000000 + 4 C 2.801957 2.434982 1.400465 0.000000 + 5 C 2.401624 2.781343 2.396943 1.396437 0.000000 + 6 C 1.393463 2.421954 2.784213 2.435640 1.393479 + 7 H 2.147947 1.082030 2.157030 3.417126 3.863350 + 8 H 3.403956 2.162554 1.104000 2.161602 3.396918 + 9 C 4.301681 3.809393 2.524376 1.500431 2.522985 + 10 H 4.828825 4.564764 3.389716 2.162890 2.704027 + 11 H 4.785688 4.306421 3.070239 2.158370 3.032659 + 12 H 4.822063 4.058151 2.680416 2.159379 3.398733 + 13 H 3.389972 3.885993 3.411695 2.180192 1.105098 + 14 H 2.169796 3.415666 3.873495 3.415002 2.151949 + 15 I 2.089354 3.026942 4.336183 4.890847 4.342405 + 16 Br 4.806964 5.838154 6.046804 5.334774 4.169953 + 17 Ni 3.685389 4.373900 4.643865 4.331327 3.610604 + 18 N 3.611148 4.083531 4.754377 5.019906 4.610868 + 19 C 4.220298 4.852581 5.760525 6.119112 5.596450 + 20 C 4.796112 5.203008 6.241126 6.863607 6.524514 + 21 C 4.803666 4.825326 5.792118 6.623737 6.572355 + 22 C 4.254165 4.021379 4.753591 5.581824 5.718319 + 23 C 3.627771 3.612481 4.167978 4.693819 4.673322 + 24 C 3.768445 3.483774 3.515423 3.848840 4.082702 + 25 C 4.519342 3.806711 3.536026 4.066915 4.720088 + 26 C 5.219869 4.448411 3.736183 3.953571 4.794252 + 27 C 5.261858 4.753561 3.905199 3.615202 4.257551 + 28 C 4.611269 4.475064 3.877509 3.381555 3.552349 + 29 N 3.835296 3.860544 3.691021 3.514015 3.466105 + 30 C 4.853380 5.780514 6.679505 6.811670 6.013083 + 31 H 5.570282 6.070386 7.192686 7.822578 7.404998 + 32 H 5.583572 5.481292 6.483371 7.443897 7.483913 + 33 H 4.716525 4.157933 4.730427 5.707071 6.094837 + 34 H 4.913491 4.051712 3.960727 4.769855 5.497879 + 35 H 6.034444 5.092795 4.278304 4.596685 5.614021 + 36 H 6.098293 5.566847 4.542823 4.064729 4.770582 + 37 C 5.270570 5.406163 4.772986 3.883241 3.694744 + 38 H 5.530376 6.424770 7.160650 7.144476 6.323117 + 39 H 4.292274 5.403155 6.294694 6.302121 5.350507 + 40 H 5.590123 6.524944 7.537806 7.760238 6.960102 + 41 H 4.713092 5.066098 4.531744 3.489065 2.959165 + 42 H 5.919197 6.178132 5.698609 4.887555 4.554261 + 43 H 6.029243 6.029715 5.184048 4.187220 4.197307 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.399011 0.000000 + 8 H 3.888148 2.494330 0.000000 + 9 C 3.811443 4.679811 2.723792 0.000000 + 10 H 4.077486 5.506323 3.703324 1.101407 0.000000 + 11 H 4.285486 5.138393 3.192030 1.105755 1.774933 + 12 H 4.570945 4.755655 2.452951 1.099670 1.784086 + 13 H 2.141775 4.967902 4.326202 2.758667 2.531830 + 14 H 1.089607 4.306964 4.977315 4.674385 4.765708 + 15 I 3.035034 3.085969 5.188157 6.389853 6.892003 + 16 Br 3.826719 6.687529 7.033369 6.171878 5.727962 + 17 Ni 3.230057 5.066172 5.493913 5.324921 5.130171 + 18 N 3.901706 4.364823 5.453044 6.209710 6.312724 + 19 C 4.643460 4.966385 6.480725 7.403916 7.544954 + 20 C 5.533288 5.018160 6.816785 8.178334 8.458739 + 21 C 5.738115 4.437938 6.165201 7.865748 8.262426 + 22 C 5.126705 3.730821 5.034478 6.707964 7.107360 + 23 C 4.180141 3.715961 4.640890 5.798886 6.045164 + 24 C 4.050864 3.817246 3.866870 4.688352 4.865011 + 25 C 4.928415 3.959697 3.468411 4.615034 4.925865 + 26 C 5.369904 4.772888 3.500512 4.030963 4.219826 + 27 C 5.043211 5.344873 3.924447 3.475680 3.318100 + 28 C 4.184926 5.207639 4.271142 3.606806 3.282434 + 29 N 3.633044 4.496990 4.241285 4.233382 4.132606 + 30 C 4.976134 6.039008 7.529588 8.093052 8.105181 + 31 H 6.313832 5.829020 7.788195 9.177260 9.461320 + 32 H 6.637407 4.909232 6.741726 8.674677 9.147500 + 33 H 5.667384 3.708712 4.767222 6.703747 7.195268 + 34 H 5.569967 3.906886 3.716085 5.370889 5.819579 + 35 H 6.262399 5.293133 3.768748 4.447817 4.720617 + 36 H 5.750651 6.199845 4.459924 3.506196 3.170999 + 37 C 4.464674 6.284370 5.300556 3.888085 3.172536 + 38 H 5.453564 6.775547 7.999571 8.304352 8.179433 + 39 H 4.243130 5.790776 7.240489 7.608054 7.608652 + 40 H 5.830874 6.663312 8.371147 9.089006 9.146938 + 41 H 3.703284 6.036300 5.239340 3.680016 2.966069 + 42 H 5.120635 7.010824 6.254052 4.986221 4.258903 + 43 H 5.190758 6.918797 5.570424 3.779290 2.893909 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.778055 0.000000 + 13 H 3.161652 3.759521 0.000000 + 14 H 5.102646 5.510823 2.443657 0.000000 + 15 I 6.825976 6.881309 5.174782 3.129109 0.000000 + 16 Br 6.877940 6.884877 3.849340 3.179963 5.451269 + 17 Ni 6.239345 5.751329 3.840987 3.182967 4.510102 + 18 N 7.130074 6.426171 5.214414 4.054322 3.821349 + 19 C 8.263587 7.665207 6.198857 4.598930 3.717343 + 20 C 9.013798 8.325075 7.261729 5.615290 3.957858 + 21 C 8.708473 7.844921 7.429443 6.071506 4.262875 + 22 C 7.598261 6.591956 6.591577 5.645448 4.352922 + 23 C 6.750263 5.802910 5.433423 4.649615 4.140932 + 24 C 5.719032 4.574538 4.770042 4.696542 4.933111 + 25 C 5.621937 4.180112 5.454376 5.740828 5.821536 + 26 C 5.048317 3.404349 5.358648 6.218443 6.817253 + 27 C 4.549950 3.060329 4.560724 5.778800 7.012256 + 28 C 4.698605 3.612251 3.745832 4.740095 6.260848 + 29 N 5.293389 4.328663 3.891086 4.130495 5.203646 + 30 C 8.902701 8.509973 6.417011 4.595995 4.147069 + 31 H 9.977319 9.362507 8.118549 6.278710 4.380358 + 32 H 9.479562 8.586799 8.390867 7.004188 4.868274 + 33 H 7.573019 6.422045 7.020459 6.330881 5.010967 + 34 H 6.298018 4.851261 6.332203 6.411756 5.977864 + 35 H 5.354933 3.600787 6.186116 7.169838 7.639468 + 36 H 4.481608 2.997597 4.899127 6.471110 7.948815 + 37 C 4.856212 4.163202 3.435269 4.771409 6.919204 + 38 H 9.170119 8.710115 6.587552 5.037792 5.109998 + 39 H 8.334641 8.146800 5.687032 3.701951 3.623159 + 40 H 9.866562 9.504094 7.391537 5.406448 4.509435 + 41 H 4.535277 4.231452 2.516927 3.878149 6.343822 + 42 H 5.949337 5.241513 4.255414 5.260567 7.354833 + 43 H 4.661954 3.966878 3.818443 5.557854 7.810079 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.291298 0.000000 + 18 N 4.011510 1.975078 0.000000 + 19 C 4.532052 2.963130 1.343590 0.000000 + 20 C 5.918279 4.256907 2.380132 1.398033 0.000000 + 21 C 6.698402 4.731636 2.768055 2.410748 1.390465 + 22 C 6.330584 4.150027 2.393762 2.759434 2.397547 + 23 C 5.047173 2.806667 1.347330 2.335466 2.735420 + 24 C 5.035203 2.809541 2.376732 3.637403 4.207270 + 25 C 6.314208 4.155511 3.686653 4.853626 5.166983 + 26 C 6.664040 4.738558 4.764845 6.027010 6.483117 + 27 C 5.865729 4.263403 4.861962 6.198499 6.922807 + 28 C 4.478774 2.969893 3.934559 5.267799 6.198358 + 29 N 3.982351 1.980800 2.596525 3.935121 4.861925 + 30 C 3.969696 3.184509 2.420296 1.490692 2.530989 + 31 H 6.529424 5.115689 3.359135 2.154614 1.090884 + 32 H 7.772898 5.822428 3.860626 3.406019 2.160672 + 33 H 7.194060 4.958006 3.377616 3.849003 3.392410 + 34 H 7.188201 4.962798 4.103157 5.081378 5.095988 + 35 H 7.738436 5.829550 5.764876 6.984803 7.316908 + 36 H 6.466472 5.122511 5.905623 7.246373 8.006284 + 37 C 3.897702 3.193611 4.729115 5.975475 7.099680 + 38 H 3.653162 3.065630 2.722142 2.140172 3.258756 + 39 H 3.317255 2.959466 2.710841 2.135260 3.254147 + 40 H 4.904885 4.281071 3.347859 2.153162 2.648713 + 41 H 3.156446 2.895705 4.643345 5.806527 7.006858 + 42 H 3.677842 3.151139 4.736730 5.890579 7.071276 + 43 H 4.814611 4.284939 5.779013 7.047928 8.136255 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389965 0.000000 + 23 C 2.394536 1.394424 0.000000 + 24 C 3.779669 2.532299 1.476138 0.000000 + 25 C 4.412113 3.027077 2.532559 1.394841 0.000000 + 26 C 5.793021 4.411950 3.779309 2.394307 1.388896 + 27 C 6.484094 5.167471 4.206958 2.734817 2.396685 + 28 C 6.026898 4.852647 3.636128 2.333689 2.757438 + 29 N 4.764181 3.684977 2.375235 1.345340 2.392309 + 30 C 3.795123 4.248993 3.676611 4.784961 6.105874 + 31 H 2.163852 3.395325 3.825842 5.296253 6.247090 + 32 H 1.092630 2.159047 3.392500 4.683535 5.102893 + 33 H 2.159269 1.089842 2.164866 2.788141 2.742423 + 34 H 4.094892 2.741414 2.787948 2.164933 1.089598 + 35 H 6.488066 5.101941 4.682494 3.391792 2.157585 + 36 H 7.572100 6.248062 5.296115 3.825438 3.394814 + 37 C 7.157065 6.106489 4.785274 3.676478 4.248348 + 38 H 4.435555 4.739868 4.003755 4.923830 6.265686 + 39 H 4.416930 4.719082 3.992131 4.931863 6.285884 + 40 H 4.033667 4.791931 4.484850 5.721140 6.987878 + 41 H 7.196754 6.250804 4.895615 3.977509 4.734163 + 42 H 7.252278 6.305252 4.964097 4.022826 4.728410 + 43 H 8.110622 6.986298 5.719138 4.481993 4.788640 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.390870 0.000000 + 28 C 2.409627 1.396765 0.000000 + 29 N 2.767210 2.379480 1.343431 0.000000 + 30 C 7.155589 7.098145 5.974366 4.728774 0.000000 + 31 H 7.570703 8.006211 7.246459 5.905817 2.748474 + 32 H 6.489144 7.319233 6.985683 5.764856 4.687453 + 33 H 4.096008 5.097713 5.080900 4.101587 5.338019 + 34 H 2.157925 3.391409 3.846773 3.375781 6.462814 + 35 H 1.092154 2.160990 3.404739 3.859360 8.174385 + 36 H 2.164690 1.091112 2.153816 3.358721 8.079495 + 37 C 3.794565 2.529328 1.491907 2.422282 6.354783 + 38 H 7.202871 7.013030 5.827566 4.680485 1.100136 + 39 H 7.241415 7.061422 5.867301 4.697655 1.099344 + 40 H 8.110540 8.135506 7.047618 5.780213 1.097855 + 41 H 4.454241 3.291984 2.141468 2.683542 6.027906 + 42 H 4.401081 3.220826 2.140399 2.758125 6.128126 + 43 H 4.031356 2.646241 2.152694 3.346959 7.452000 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505246 0.000000 + 33 H 4.308342 2.497314 0.000000 + 34 H 6.127162 4.582201 2.091755 0.000000 + 35 H 8.391901 7.061753 4.582773 2.495435 0.000000 + 36 H 9.087315 8.394884 6.129653 4.307758 2.506508 + 37 C 8.081440 8.176872 6.463822 5.337189 4.686531 + 38 H 3.521226 5.360310 5.804967 6.724337 8.242797 + 39 H 3.521367 5.336966 5.780075 6.736963 8.285759 + 40 H 2.405093 4.738892 5.868915 7.231950 9.099353 + 41 H 7.938127 8.242930 6.711925 5.797163 5.387469 + 42 H 8.000769 8.292390 6.755512 5.791135 5.311395 + 43 H 9.136759 9.100500 7.230294 5.865341 4.736668 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.745582 0.000000 + 38 H 7.937972 6.053569 0.000000 + 39 H 7.997007 6.103641 1.755162 0.000000 + 40 H 9.135196 7.452234 1.791240 1.792427 0.000000 + 41 H 3.576429 1.100644 5.805907 5.600137 7.115193 + 42 H 3.461847 1.101708 5.647701 5.974791 7.207216 + 43 H 2.402545 1.098156 7.142916 7.180767 8.549601 + 41 42 43 + 41 H 0.000000 + 42 H 1.753750 0.000000 + 43 H 1.799761 1.789865 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1714839 0.1369058 0.1208256 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3604.7441290461 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3604.6720006237 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24497 LenP2D= 63714. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.25D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.013365 0.011039 -0.003620 + Rot= 0.999999 -0.001359 0.001038 -0.000160 Ang= -0.20 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7800 S= 0.5149 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25916155 A.U. after 22 cycles + NFock= 22 Conv=0.70D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7802, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24497 LenP2D= 63714. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.002321245 0.000430596 -0.000640714 + 2 6 -0.000978543 -0.003923231 0.003340183 + 3 6 0.007749532 0.001412398 0.000106958 + 4 6 0.001579130 -0.000361793 0.000249035 + 5 6 -0.004288508 -0.006245344 0.005100125 + 6 6 0.000395427 0.000485377 -0.000316728 + 7 1 0.001832452 0.004896650 -0.004368309 + 8 1 -0.006750734 -0.001706453 0.000708867 + 9 6 0.000520650 -0.001574775 0.000175575 + 10 1 0.000128651 0.000431525 -0.000972767 + 11 1 -0.000626703 0.001492534 0.000850264 + 12 1 -0.000041412 -0.000337147 0.000037816 + 13 1 0.002610818 0.005667655 -0.004911698 + 14 1 -0.000881367 -0.000180923 0.000082240 + 15 53 0.001017306 -0.000611561 0.000681959 + 16 35 0.000085051 0.000062085 -0.000040601 + 17 28 0.000025839 -0.000220403 0.000090134 + 18 7 0.000085581 0.000395974 -0.000298049 + 19 6 0.000230021 0.000808968 -0.000345562 + 20 6 0.000396650 -0.000582549 0.000118365 + 21 6 -0.000413410 0.000238154 -0.000114672 + 22 6 0.000066876 -0.000339572 0.000146811 + 23 6 -0.000430703 0.000325634 -0.000264698 + 24 6 0.000029391 0.000101262 -0.000081932 + 25 6 0.000043402 0.000115805 -0.000086247 + 26 6 0.000009984 0.000071904 -0.000038542 + 27 6 -0.000009687 -0.000030213 0.000045181 + 28 6 -0.000007551 -0.000208807 0.000218606 + 29 7 0.000064618 -0.000219192 0.000136689 + 30 6 -0.000459828 0.000807795 0.000319279 + 31 1 -0.000116956 0.000047696 0.000060210 + 32 1 0.000039267 -0.000260610 0.000370457 + 33 1 -0.000152477 0.000028449 0.000029721 + 34 1 0.000005466 -0.000038199 -0.000015818 + 35 1 0.000015887 0.000025339 -0.000011921 + 36 1 0.000007986 -0.000010928 0.000007543 + 37 6 0.000100825 0.000098196 0.000222581 + 38 1 0.000041382 0.000128018 0.000471420 + 39 1 -0.000059180 -0.001277358 -0.000568310 + 40 1 0.000413285 -0.000064888 -0.000035697 + 41 1 0.000060649 0.000014478 -0.000028523 + 42 1 0.000237109 -0.000073387 -0.000308820 + 43 1 -0.000254929 0.000180845 -0.000120412 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007749532 RMS 0.001664125 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 86 Step number 1 out of a maximum of 40 + Point Number: 86 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26421 + NET REACTION COORDINATE UP TO THIS POINT = 23.59675 + # OF POINTS ALONG THE PATH = 86 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.701938 -1.125322 -2.096902 + 2 6 0 0.574225 -0.664208 -2.413889 + 3 6 0 1.682708 -1.221183 -1.778957 + 4 6 0 1.542560 -2.244586 -0.838653 + 5 6 0 0.247394 -2.678418 -0.528418 + 6 6 0 -0.873266 -2.123323 -1.138704 + 7 1 0 0.716999 0.134844 -3.158363 + 8 1 0 2.665554 -0.851119 -2.039207 + 9 6 0 2.743503 -2.887559 -0.207938 + 10 1 0 2.524971 -3.215651 0.821894 + 11 1 0 3.053902 -3.788854 -0.773061 + 12 1 0 3.608202 -2.202145 -0.181133 + 13 1 0 0.115411 -3.450776 0.212845 + 14 1 0 -1.868553 -2.469563 -0.857271 + 15 53 0 -2.357250 -0.328014 -3.073342 + 16 35 0 -2.861035 -1.936670 2.121379 + 17 28 0 -1.562649 -0.208786 1.363180 + 18 7 0 -1.706848 1.421022 0.254048 + 19 6 0 -2.854970 1.962312 -0.186882 + 20 6 0 -2.834487 3.049584 -1.064721 + 21 6 0 -1.616461 3.562417 -1.498386 + 22 6 0 -0.437362 2.991634 -1.031392 + 23 6 0 -0.520085 1.923075 -0.138520 + 24 6 0 0.654564 1.270444 0.473857 + 25 6 0 1.971235 1.668124 0.242412 + 26 6 0 2.993980 1.005242 0.908240 + 27 6 0 2.674833 -0.028534 1.782306 + 28 6 0 1.338058 -0.387948 1.967738 + 29 7 0 0.360460 0.260773 1.313478 + 30 6 0 -4.126363 1.344764 0.290916 + 31 1 0 -3.777117 3.477021 -1.411270 + 32 1 0 -1.585492 4.405360 -2.195550 + 33 1 0 0.530368 3.379999 -1.352284 + 34 1 0 2.194414 2.484114 -0.443736 + 35 1 0 4.034764 1.295274 0.749701 + 36 1 0 3.453974 -0.565428 2.325353 + 37 6 0 0.930794 -1.482131 2.896034 + 38 1 0 -4.179360 1.369181 1.392112 + 39 1 0 -4.157037 0.277747 0.004358 + 40 1 0 -5.001210 1.858594 -0.127429 + 41 1 0 0.277543 -2.201837 2.379661 + 42 1 0 0.328275 -1.076897 3.723930 + 43 1 0 1.802793 -2.002574 3.312563 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.393449 0.000000 + 3 C 2.407658 1.393590 0.000000 + 4 C 2.806014 2.432413 1.396842 0.000000 + 5 C 2.402806 2.778284 2.397396 1.400682 0.000000 + 6 C 1.394095 2.418748 2.785100 2.437406 1.391567 + 7 H 2.174419 1.101412 2.161981 3.424075 3.879636 + 8 H 3.379130 2.132833 1.081972 2.155040 3.386592 + 9 C 4.306359 3.809892 2.523925 1.501160 2.525273 + 10 H 4.827192 4.559118 3.384041 2.159980 2.701725 + 11 H 4.790959 4.313297 3.079763 2.161764 3.028102 + 12 H 4.838081 4.068841 2.687537 2.168182 3.412107 + 13 H 3.377977 3.856839 3.375616 2.144131 1.078623 + 14 H 2.169023 3.413142 3.875489 3.418575 2.151510 + 15 I 2.080671 3.023483 4.335256 4.886266 4.334190 + 16 Br 4.807689 5.829993 6.030766 5.314908 4.151379 + 17 Ni 3.681444 4.363472 4.629289 4.316812 3.599095 + 18 N 3.608417 4.082813 4.754308 5.018896 4.608331 + 19 C 4.221044 4.859789 5.767137 6.120544 5.592646 + 20 C 4.800312 5.218411 6.257365 6.872981 6.526531 + 21 C 4.813467 4.847845 5.817737 6.643488 6.585044 + 22 C 4.260826 4.037300 4.775079 5.601360 5.733356 + 23 C 3.627817 3.615086 4.174887 4.702561 4.681323 + 24 C 3.766775 3.476838 3.512898 3.855730 4.094369 + 25 C 4.519024 3.800965 3.537975 4.081881 4.739012 + 26 C 5.218237 4.436082 3.727926 3.964800 4.814258 + 27 C 5.258686 4.735471 3.884497 3.614188 4.272446 + 28 C 4.607234 4.456278 3.853672 3.371165 3.559016 + 29 N 3.831532 3.846368 3.675280 3.507969 3.470476 + 30 C 4.850741 5.783378 6.679354 6.804119 5.998921 + 31 H 5.577488 6.090090 7.212350 7.833494 7.407127 + 32 H 5.601682 5.514759 6.520173 7.473129 7.504579 + 33 H 4.729794 4.181452 4.762438 5.737970 6.120723 + 34 H 4.914249 4.051968 3.971635 4.789726 5.518133 + 35 H 6.033140 5.081653 4.273036 4.611351 5.636310 + 36 H 6.094376 5.546451 4.518048 4.060050 4.784442 + 37 C 5.265220 5.384369 4.742258 3.860503 3.691208 + 38 H 5.521614 6.420037 7.150490 7.125727 6.298225 + 39 H 4.280374 5.396299 6.287259 6.289533 5.331207 + 40 H 5.591629 6.532832 7.542369 7.756471 6.949324 + 41 H 4.707216 5.042860 4.497808 3.458270 2.947026 + 42 H 5.911495 6.156592 5.668957 4.863656 4.544654 + 43 H 6.025410 6.007733 5.152531 4.166399 4.198710 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.421590 0.000000 + 8 H 3.866866 2.453874 0.000000 + 9 C 3.812007 4.684725 2.739838 0.000000 + 10 H 4.072486 5.507905 3.714387 1.102703 0.000000 + 11 H 4.281394 5.152299 3.222457 1.108171 1.775446 + 12 H 4.583308 4.762821 2.483203 1.103728 1.790711 + 13 H 2.136890 4.958187 4.281727 2.720503 2.496439 + 14 H 1.090727 4.331632 4.957264 4.676261 4.762279 + 15 I 3.027898 3.110059 5.154768 6.385882 6.880944 + 16 Br 3.822854 6.705905 7.002291 6.143350 5.686257 + 17 Ni 3.224923 5.075355 5.465028 5.309160 5.103221 + 18 N 3.898332 4.378794 5.435028 6.211515 6.303132 + 19 C 4.639562 4.992825 6.467046 7.407064 7.534766 + 20 C 5.532705 5.048970 6.812895 8.191319 8.457911 + 21 C 5.745376 4.466410 6.173122 7.891561 8.275105 + 22 C 5.134619 3.744037 5.040886 6.735050 7.123235 + 23 C 4.183114 3.721236 4.632176 5.813607 6.049898 + 24 C 4.056140 3.806114 3.854944 4.702925 4.872843 + 25 C 4.936976 3.935648 3.469069 4.642570 4.949109 + 26 C 5.378987 4.741255 3.498769 4.057401 4.247748 + 27 C 5.050688 5.316956 3.909053 3.484224 3.332052 + 28 C 4.189447 5.189984 4.246455 3.599570 3.273779 + 29 N 3.635820 4.487799 4.217850 4.231501 4.124596 + 30 C 4.965288 6.067914 7.508762 8.084335 8.082052 + 31 H 6.314308 5.866818 7.786854 9.190994 9.460190 + 32 H 6.651909 4.946290 6.762130 8.710767 9.169552 + 33 H 5.683516 3.718574 4.788866 6.744611 7.225517 + 34 H 5.578720 3.882142 3.727101 5.404811 5.847941 + 35 H 6.272291 5.256151 3.776208 4.481130 4.757429 + 36 H 5.757754 6.168675 4.444390 3.509220 3.185454 + 37 C 4.465969 6.270251 5.269172 3.859506 3.138240 + 38 H 5.434416 6.797407 7.972234 8.282875 8.142106 + 39 H 4.225504 5.812009 7.210981 7.594846 7.584288 + 40 H 5.823939 6.697446 8.353245 9.083668 9.126477 + 41 H 3.702623 6.026848 5.201291 3.639621 2.916400 + 42 H 5.117023 6.998955 6.223150 4.956956 4.221559 + 43 H 5.195157 6.900753 5.541809 3.749942 2.862958 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.781930 0.000000 + 13 H 3.117857 3.730133 0.000000 + 14 H 5.096880 5.524810 2.458463 0.000000 + 15 I 6.822702 6.889401 5.163789 3.120261 0.000000 + 16 Br 6.840676 6.871904 3.846330 3.184548 5.461383 + 17 Ni 6.220366 5.752920 3.827487 3.183566 4.508696 + 18 N 7.131795 6.447207 5.201609 4.049423 3.814928 + 19 C 8.266456 7.688650 6.187445 4.589549 3.718195 + 20 C 9.028976 8.358805 7.251810 5.606875 3.958596 + 21 C 8.739541 7.890655 7.423784 6.071191 4.262007 + 22 C 7.630903 6.638138 6.584705 5.648301 4.344606 + 23 C 6.767729 5.836267 5.422692 4.650832 4.129862 + 24 C 5.736560 4.605634 4.759069 4.703794 4.920235 + 25 C 5.655259 4.223509 5.445007 5.750976 5.806425 + 26 C 5.080721 3.442577 5.350312 6.231816 6.801929 + 27 C 4.562193 3.074225 4.552537 5.793820 6.999205 + 28 C 4.692789 3.614210 3.735697 4.753541 6.250710 + 29 N 5.292235 4.341389 3.879051 4.139490 5.193920 + 30 C 8.890573 8.522141 6.402808 4.578769 4.152852 + 31 H 9.993151 9.397292 8.110727 6.269879 4.388257 + 32 H 9.523266 8.642422 8.391205 7.009685 4.875547 + 33 H 7.622085 6.481126 7.020065 6.341707 5.004972 + 34 H 6.340135 4.901916 6.322680 6.420096 5.961588 + 35 H 5.397153 3.644221 6.178555 7.183698 7.622897 + 36 H 4.488953 2.997516 4.892231 6.487227 7.935527 + 37 C 4.826056 4.141967 3.426356 4.785255 6.912067 + 38 H 9.144035 8.710660 6.562600 5.013532 5.112811 + 39 H 8.315002 8.153724 5.674431 3.677944 3.616410 + 40 H 9.858769 9.519162 7.381396 5.392509 4.522188 + 41 H 4.490706 4.201304 2.506238 3.892959 6.339447 + 42 H 5.916645 5.222416 4.243623 5.268109 7.346821 + 43 H 4.631241 3.937670 3.814813 5.575336 7.803198 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.290470 0.000000 + 18 N 4.011629 1.976674 0.000000 + 19 C 4.531023 2.964196 1.343726 0.000000 + 20 C 5.917319 4.257845 2.379692 1.397562 0.000000 + 21 C 6.700120 4.734282 2.768532 2.411282 1.390916 + 22 C 6.332640 4.152461 2.393903 2.759987 2.398056 + 23 C 5.048249 2.808358 1.347061 2.335716 2.735567 + 24 C 5.035807 2.809814 2.376396 3.637594 4.207854 + 25 C 6.314736 4.155388 3.686393 4.854184 5.168364 + 26 C 6.663915 4.737479 4.764307 6.027064 6.484052 + 27 C 5.865304 4.261972 4.861677 6.198378 6.923364 + 28 C 4.478228 2.968449 3.934533 5.267598 6.198593 + 29 N 3.982397 1.980228 2.596599 3.935137 4.862199 + 30 C 3.964777 3.183693 2.420998 1.492011 2.532411 + 31 H 6.528925 5.117286 3.359528 2.154953 1.091490 + 32 H 7.777161 5.827129 3.862840 3.408050 2.162612 + 33 H 7.199647 4.963249 3.379797 3.850781 3.393245 + 34 H 7.188930 4.963081 4.103280 5.082768 5.098550 + 35 H 7.738152 5.828343 5.764337 6.985024 7.318219 + 36 H 6.465388 5.120495 5.905113 7.245935 8.006600 + 37 C 3.896750 3.191913 4.729222 5.974996 7.099392 + 38 H 3.632968 3.055813 2.722351 2.144536 3.266262 + 39 H 3.326415 2.968832 2.715299 2.137689 3.251946 + 40 H 4.903214 4.280149 3.345118 2.149567 2.644175 + 41 H 3.160332 2.896859 4.645551 5.808608 7.008988 + 42 H 3.671386 3.146800 4.735124 5.887639 7.068386 + 43 H 4.813996 4.282986 5.778676 7.047070 8.135679 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390737 0.000000 + 23 C 2.395562 1.394949 0.000000 + 24 C 3.781592 2.533885 1.476731 0.000000 + 25 C 4.414781 3.029125 2.533138 1.394754 0.000000 + 26 C 5.795443 4.413846 3.779786 2.394136 1.388793 + 27 C 6.486376 5.169533 4.207832 2.735118 2.396867 + 28 C 6.028978 4.854737 3.637285 2.334333 2.757734 + 29 N 4.766093 3.686806 2.376322 1.345696 2.392157 + 30 C 3.797261 4.250812 3.677513 4.785004 6.106359 + 31 H 2.164097 3.396155 3.826604 5.297403 6.249026 + 32 H 1.094326 2.161501 3.395321 4.687353 5.107488 + 33 H 2.159514 1.091009 2.167787 2.792926 2.747666 + 34 H 4.098511 2.743932 2.788624 2.164742 1.089242 + 35 H 6.490776 5.103904 4.682917 3.391527 2.157431 + 36 H 7.574258 6.250034 5.296835 3.825592 3.394983 + 37 C 7.158694 6.108282 4.786335 3.676945 4.248334 + 38 H 4.442264 4.744288 4.004988 4.921358 6.264264 + 39 H 4.416087 4.719528 3.994364 4.935320 6.288525 + 40 H 4.029771 4.788490 4.481602 5.717976 6.984844 + 41 H 7.200911 6.254479 4.898198 3.978815 4.734239 + 42 H 7.251056 6.304937 4.963675 4.022369 4.728152 + 43 H 8.112069 6.987872 5.719830 4.482113 4.788343 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.390877 0.000000 + 28 C 2.409480 1.396614 0.000000 + 29 N 2.766565 2.379038 1.343352 0.000000 + 30 C 7.155114 7.096933 5.972765 4.727816 0.000000 + 31 H 7.572158 8.007215 7.247116 5.906610 2.750623 + 32 H 6.493526 7.323464 6.989700 5.768675 4.691033 + 33 H 4.101076 5.103183 5.086485 4.106669 5.341108 + 34 H 2.157362 3.391086 3.846725 3.375564 6.464523 + 35 H 1.092009 2.160591 3.404273 3.858568 8.174162 + 36 H 2.164903 1.090970 2.153251 3.358025 8.077702 + 37 C 3.794087 2.528835 1.491588 2.422289 6.352387 + 38 H 7.198847 7.006127 5.818999 4.673833 1.102741 + 39 H 7.244536 7.066071 5.873166 4.703388 1.105252 + 40 H 8.107027 8.132033 7.044358 5.777261 1.097447 + 41 H 4.453029 3.290452 2.141160 2.684785 6.027904 + 42 H 4.401068 3.221071 2.139748 2.756932 6.123220 + 43 H 4.030714 2.645558 2.152104 3.346552 7.449156 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506019 0.000000 + 33 H 4.308981 2.497864 0.000000 + 34 H 6.130348 4.587780 2.096930 0.000000 + 35 H 8.393765 7.066428 4.587505 2.494899 0.000000 + 36 H 9.088037 8.399018 6.135053 4.307441 2.506433 + 37 C 8.081490 8.180372 6.469070 5.336844 4.685654 + 38 H 3.530402 5.368227 5.810046 6.725950 8.239537 + 39 H 3.519048 5.337568 5.782406 6.738677 8.288335 + 40 H 2.401240 4.736061 5.866285 7.229683 9.095906 + 41 H 7.941086 8.249758 6.719243 5.796904 5.385467 + 42 H 7.997667 8.292038 6.758159 5.790744 5.311430 + 43 H 9.136518 9.103923 7.235465 5.864599 4.735585 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.744533 0.000000 + 38 H 7.929781 6.041973 0.000000 + 39 H 8.001590 6.111054 1.765669 0.000000 + 40 H 9.131383 7.449191 1.795541 1.796962 0.000000 + 41 H 3.573583 1.100615 5.795810 5.608556 7.116026 + 42 H 3.462313 1.101206 5.633777 5.982332 7.200936 + 43 H 2.401327 1.097606 7.130429 7.187744 8.546146 + 41 42 43 + 41 H 0.000000 + 42 H 1.753603 0.000000 + 43 H 1.798999 1.788940 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1716149 0.1368948 0.1210319 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.0208820854 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3605.9487045373 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24498 LenP2D= 63731. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.010050 0.003922 -0.001518 + Rot= 1.000000 -0.000406 0.000557 -0.000208 Ang= -0.08 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + SCF Done: E(UPBE1PBE) = -5223.25909714 A.U. after 20 cycles + NFock= 20 Conv=0.60D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7802, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24498 LenP2D= 63731. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000914481 0.000469079 -0.000420512 + 2 6 0.001982820 0.005113575 -0.004032027 + 3 6 -0.007553475 -0.000914627 -0.000402464 + 4 6 0.000170041 -0.001604952 0.000537885 + 5 6 0.004752461 0.007379805 -0.005951433 + 6 6 -0.001328705 -0.000730405 0.000421028 + 7 1 -0.001805940 -0.004814304 0.004213580 + 8 1 0.007864579 0.002097795 -0.000947999 + 9 6 0.001779840 -0.001877265 0.000434670 + 10 1 0.000946754 0.000767690 -0.001441164 + 11 1 -0.001124171 0.002810433 0.001370924 + 12 1 -0.002519640 -0.001654454 0.000042901 + 13 1 -0.003009013 -0.007554794 0.006742818 + 14 1 -0.000173491 -0.000064965 0.000065933 + 15 53 -0.000903385 0.000436280 -0.000574009 + 16 35 -0.000010364 -0.000039214 0.000043013 + 17 28 0.000045422 0.000073365 -0.000105211 + 18 7 -0.000051500 0.000323026 -0.000120340 + 19 6 0.000123182 -0.000138035 0.000126235 + 20 6 0.000142279 0.000379149 -0.000073810 + 21 6 -0.000113415 0.000436509 -0.000226038 + 22 6 0.000139107 0.000347243 -0.000050172 + 23 6 -0.000096397 0.000433662 -0.000269499 + 24 6 -0.000089121 -0.000014132 -0.000055007 + 25 6 -0.000049335 -0.000040177 -0.000066049 + 26 6 0.000111010 -0.000069153 0.000065755 + 27 6 0.000017931 0.000021582 -0.000015642 + 28 6 0.000074471 -0.000020949 -0.000014258 + 29 7 -0.000160876 0.000036123 -0.000061216 + 30 6 0.000487611 -0.001895256 -0.000096410 + 31 1 0.000188671 -0.000187339 0.000167468 + 32 1 0.000037560 -0.001352122 0.000924748 + 33 1 -0.000725113 -0.000505007 0.000343596 + 34 1 0.000008208 0.000191458 -0.000175544 + 35 1 0.000105010 0.000081759 -0.000037896 + 36 1 0.000128003 -0.000007466 0.000037239 + 37 6 -0.000052110 0.000037936 0.000005626 + 38 1 0.000074433 -0.000175410 -0.001427135 + 39 1 -0.000194856 0.002344627 0.000868144 + 40 1 -0.000185699 -0.000208499 0.000222404 + 41 1 -0.000019338 0.000040977 0.000018703 + 42 1 0.000014687 0.000011051 -0.000094882 + 43 1 0.000057381 0.000035402 0.000006045 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007864579 RMS 0.001960052 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 87 Step number 1 out of a maximum of 40 + Point Number: 87 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26573 + NET REACTION COORDINATE UP TO THIS POINT = 23.86248 + # OF POINTS ALONG THE PATH = 87 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.688416 -1.113689 -2.103382 + 2 6 0 0.595338 -0.657633 -2.409266 + 3 6 0 1.692069 -1.230115 -1.767801 + 4 6 0 1.536477 -2.261183 -0.828747 + 5 6 0 0.236432 -2.680114 -0.528229 + 6 6 0 -0.878502 -2.114414 -1.148784 + 7 1 0 0.731711 0.128986 -3.145266 + 8 1 0 2.701818 -0.868207 -2.008647 + 9 6 0 2.729102 -2.911295 -0.191099 + 10 1 0 2.518782 -3.234674 0.834224 + 11 1 0 3.034713 -3.795265 -0.759407 + 12 1 0 3.585302 -2.227198 -0.162542 + 13 1 0 0.064443 -3.472694 0.219600 + 14 1 0 -1.879459 -2.455754 -0.877022 + 15 53 0 -2.335237 -0.305569 -3.093092 + 16 35 0 -2.850157 -1.939727 2.122722 + 17 28 0 -1.555568 -0.211528 1.358660 + 18 7 0 -1.707644 1.422440 0.254848 + 19 6 0 -2.857639 1.959578 -0.184241 + 20 6 0 -2.842253 3.050789 -1.057018 + 21 6 0 -1.627004 3.568274 -1.488995 + 22 6 0 -0.445922 3.000272 -1.025790 + 23 6 0 -0.523440 1.929608 -0.137262 + 24 6 0 0.655057 1.276949 0.468760 + 25 6 0 1.970441 1.678144 0.234482 + 26 6 0 2.996666 1.017006 0.897497 + 27 6 0 2.682237 -0.019204 1.770740 + 28 6 0 1.346709 -0.383155 1.957528 + 29 7 0 0.365772 0.263933 1.306265 + 30 6 0 -4.126053 1.334090 0.289655 + 31 1 0 -3.787126 3.474562 -1.400933 + 32 1 0 -1.596129 4.407260 -2.184479 + 33 1 0 0.519115 3.388438 -1.347462 + 34 1 0 2.189903 2.496185 -0.451016 + 35 1 0 4.036423 1.311166 0.737936 + 36 1 0 3.464093 -0.553962 2.312422 + 37 6 0 0.942598 -1.478302 2.885220 + 38 1 0 -4.177546 1.356210 1.387414 + 39 1 0 -4.158399 0.272609 0.003850 + 40 1 0 -5.003301 1.846566 -0.123730 + 41 1 0 0.293406 -2.201189 2.368083 + 42 1 0 0.336046 -1.074125 3.709504 + 43 1 0 1.815140 -1.994067 3.304800 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396272 0.000000 + 3 C 2.406840 1.393569 0.000000 + 4 C 2.809196 2.440319 1.403258 0.000000 + 5 C 2.406271 2.785237 2.399566 1.398545 0.000000 + 6 C 1.396009 2.425538 2.788011 2.440509 1.395773 + 7 H 2.155580 1.085846 2.160290 3.424444 3.871076 + 8 H 3.400430 2.154553 1.099353 2.165772 3.398937 + 9 C 4.309019 3.814736 2.527408 1.500532 2.525966 + 10 H 4.838825 4.567386 3.387071 2.162887 2.715315 + 11 H 4.781088 4.303176 3.065867 2.145443 3.021155 + 12 H 4.824047 4.056007 2.674951 2.154686 3.399087 + 13 H 3.395283 3.888105 3.409999 2.175701 1.103182 + 14 H 2.173403 3.421349 3.879625 3.421813 2.156152 + 15 I 2.084372 3.029825 4.339399 4.893042 4.339409 + 16 Br 4.818238 5.835591 6.022586 5.296891 4.135547 + 17 Ni 3.681247 4.361499 4.621626 4.306573 3.586856 + 18 N 3.609990 4.089980 4.762900 5.026687 4.606908 + 19 C 4.222985 4.870686 5.777686 6.126865 5.587339 + 20 C 4.803828 5.234309 6.276259 6.887846 6.526957 + 21 C 4.814478 4.862509 5.841106 6.665292 6.590738 + 22 C 4.259657 4.047035 4.797683 5.625979 5.742818 + 23 C 3.626914 3.620426 4.189390 4.720608 4.688262 + 24 C 3.759785 3.468315 3.516102 3.870246 4.102144 + 25 C 4.508820 3.786313 3.541835 4.103301 4.752150 + 26 C 5.208163 4.416500 3.722276 3.982285 4.829108 + 27 C 5.250526 4.715421 3.868851 3.618919 4.283418 + 28 C 4.600696 4.439458 3.835973 3.365462 3.561984 + 29 N 3.825551 3.834991 3.666214 3.507853 3.471240 + 30 C 4.851350 5.791603 6.682725 6.800077 5.984484 + 31 H 5.580993 6.107189 7.231193 7.846459 7.404774 + 32 H 5.595658 5.523241 6.539561 7.491285 7.505486 + 33 H 4.722149 4.183770 4.783675 5.763880 6.130121 + 34 H 4.903694 4.040290 3.983349 4.816866 5.533180 + 35 H 6.023048 5.061829 4.269991 4.633132 5.654505 + 36 H 6.087360 5.525834 4.499496 4.061681 4.796626 + 37 C 5.261111 5.368954 4.719524 3.841763 3.687093 + 38 H 5.519066 6.422676 7.148206 7.116668 6.280510 + 39 H 4.289875 5.411700 6.294831 6.288476 5.321299 + 40 H 5.594672 6.545184 7.549630 7.754956 6.936083 + 41 H 4.705383 5.029592 4.472670 3.430531 2.936195 + 42 H 5.902603 6.138407 5.644820 4.842092 4.532936 + 43 H 6.024225 5.993708 5.131282 4.151532 4.201796 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.407576 0.000000 + 8 H 3.887299 2.483469 0.000000 + 9 C 3.816672 4.686148 2.734672 0.000000 + 10 H 4.090091 5.508555 3.703456 1.095489 0.000000 + 11 H 4.276695 5.137692 3.199857 1.094428 1.766382 + 12 H 4.572848 4.753022 2.456726 1.096304 1.773702 + 13 H 2.146285 4.973899 4.324834 2.753953 2.541299 + 14 H 1.091917 4.317872 4.978853 4.681543 4.783264 + 15 I 3.028917 3.098021 5.183099 6.392097 6.896737 + 16 Br 3.823701 6.697839 7.002913 6.117667 5.671210 + 17 Ni 3.219731 5.062899 5.467661 5.296121 5.100468 + 18 N 3.894483 4.379984 5.460205 6.218107 6.315621 + 19 C 4.630847 5.000218 6.498646 7.411959 7.544762 + 20 C 5.526668 5.066649 6.855716 8.205867 8.474936 + 21 C 5.741860 4.487257 6.220218 7.914861 8.298494 + 22 C 5.134420 3.758095 5.083248 6.761961 7.150082 + 23 C 4.183703 3.723672 4.661775 5.832347 6.071961 + 24 C 4.058275 3.792740 3.863738 4.720007 4.895077 + 25 C 4.940991 3.918805 3.471374 4.671149 4.979573 + 26 C 5.386092 4.718319 3.476584 4.085117 4.278920 + 27 C 5.058892 5.290900 3.873623 3.495026 3.353063 + 28 C 4.194997 5.165173 4.219258 3.594316 3.281270 + 29 N 3.637583 4.468584 4.210403 4.231962 4.135036 + 30 C 4.950543 6.070324 7.533401 8.077597 8.082326 + 31 H 6.305579 5.886889 7.831689 9.203483 9.474928 + 32 H 6.642280 4.964431 6.806895 8.731691 9.189353 + 33 H 5.681038 3.728448 4.829119 6.775534 7.254243 + 34 H 5.582080 3.871554 3.742647 5.440509 5.882410 + 35 H 6.280987 5.234303 3.751607 4.516788 4.793451 + 36 H 5.768283 6.141554 4.399028 3.516369 3.203888 + 37 C 4.471490 6.244566 5.236125 3.835206 3.126624 + 38 H 5.418600 6.793532 7.987923 8.270738 8.137755 + 39 H 4.217128 5.818138 7.239764 7.590318 7.587839 + 40 H 5.809825 6.705976 8.384018 9.079198 9.127892 + 41 H 3.707998 6.001570 5.170402 3.603649 2.893633 + 42 H 5.114713 6.970788 6.191649 4.931188 4.207082 + 43 H 5.206208 6.876374 5.503315 3.727995 2.852712 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.765851 0.000000 + 13 H 3.144044 3.754164 0.000000 + 14 H 5.094822 5.516008 2.452652 0.000000 + 15 I 6.816189 6.879940 5.173304 3.121217 0.000000 + 16 Br 6.810387 6.835219 3.803518 3.194840 5.490021 + 17 Ni 6.196777 5.727611 3.815376 3.184294 4.520490 + 18 N 7.123420 6.442776 5.206138 4.043642 3.819502 + 19 C 8.256443 7.683818 6.181524 4.575144 3.723602 + 20 C 9.027499 8.364849 7.254961 5.592976 3.958257 + 21 C 8.745605 7.906650 7.440129 6.060294 4.252221 + 22 C 7.639705 6.657508 6.611411 5.643171 4.332647 + 23 C 6.769172 5.844779 5.445900 4.649456 4.124992 + 24 C 5.735722 4.611282 4.792705 4.708288 4.912537 + 25 C 5.663805 4.244655 5.492193 5.757281 5.791954 + 26 C 5.089669 3.463385 5.405080 6.243843 6.789934 + 27 C 4.559004 3.070561 4.602769 5.810034 6.993849 + 28 C 4.676921 3.592561 3.769596 4.768491 6.250721 + 29 N 5.278951 4.327644 3.903078 4.147831 5.193662 + 30 C 8.870590 8.506013 6.377330 4.557547 4.163950 + 31 H 9.989966 9.401935 8.107100 6.251585 4.388709 + 32 H 9.526643 8.657452 8.404211 6.992186 4.856193 + 33 H 7.634110 6.506990 7.052485 6.334750 4.983998 + 34 H 6.355403 4.933630 6.371407 6.423619 5.941993 + 35 H 5.414896 3.678912 6.239441 7.196905 7.608460 + 36 H 4.486262 2.989960 4.945354 6.507144 7.931804 + 37 C 4.798808 4.102875 3.443005 4.803528 6.918072 + 38 H 9.119386 8.689361 6.532731 4.993991 5.121576 + 39 H 8.298856 8.138896 5.648560 3.662440 3.639953 + 40 H 9.840935 9.505849 7.354891 5.369896 4.535125 + 41 H 4.453879 4.152268 2.507016 3.913675 6.350399 + 42 H 5.887153 5.184591 4.243387 5.277650 7.348588 + 43 H 4.609713 3.900037 3.843142 5.599184 7.810870 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.290507 0.000000 + 18 N 4.012288 1.977721 0.000000 + 19 C 4.530642 2.964732 1.343058 0.000000 + 20 C 5.917437 4.258377 2.379043 1.397397 0.000000 + 21 C 6.699155 4.732986 2.766242 2.409305 1.389685 + 22 C 6.332224 4.151214 2.391972 2.758193 2.397066 + 23 C 5.049049 2.808476 1.346592 2.334865 2.734939 + 24 C 5.036777 2.809689 2.376823 3.637503 4.207812 + 25 C 6.316060 4.155403 3.687020 4.854369 5.168573 + 26 C 6.665492 4.737594 4.765282 6.027561 6.484549 + 27 C 5.866830 4.262135 4.862852 6.199013 6.923948 + 28 C 4.479274 2.968385 3.935526 5.268028 6.198940 + 29 N 3.983079 1.979988 2.597435 3.935378 4.862416 + 30 C 3.963070 3.184196 2.420272 1.491538 2.531546 + 31 H 6.527525 5.116881 3.358133 2.153941 1.091168 + 32 H 7.772310 5.821399 3.856410 3.403455 2.159631 + 33 H 7.196077 4.958545 3.375056 3.846712 3.390746 + 34 H 7.190525 4.963385 4.103906 5.082991 5.098765 + 35 H 7.740215 5.828745 5.765420 6.985625 7.318766 + 36 H 6.467309 5.120929 5.906492 7.246759 8.007331 + 37 C 3.896063 3.189974 4.728313 5.973476 7.097816 + 38 H 3.628477 3.055061 2.717997 2.139230 3.260345 + 39 H 3.330998 2.973992 2.718696 2.138508 3.252070 + 40 H 4.900876 4.280198 3.344332 2.149487 2.644108 + 41 H 3.163946 2.897652 4.647650 5.809942 7.010488 + 42 H 3.663201 3.138270 4.726960 5.879135 7.059477 + 43 H 4.813030 4.280955 5.777953 7.045536 8.134331 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390014 0.000000 + 23 C 2.393797 1.393489 0.000000 + 24 C 3.780315 2.532919 1.477187 0.000000 + 25 C 4.414134 3.029046 2.533943 1.395019 0.000000 + 26 C 5.795053 4.414045 3.780835 2.394685 1.389183 + 27 C 6.485787 5.169448 4.208884 2.735804 2.397442 + 28 C 6.027875 4.853997 3.637922 2.334685 2.758057 + 29 N 4.764799 3.685767 2.376750 1.345846 2.392420 + 30 C 3.794789 4.248520 3.676374 4.784805 6.106444 + 31 H 2.163947 3.395486 3.825624 5.297004 6.249102 + 32 H 1.090205 2.155261 3.388291 4.680423 5.100967 + 33 H 2.158286 1.088780 2.163259 2.788464 2.744814 + 34 H 4.098237 2.744456 2.789566 2.165242 1.089616 + 35 H 6.490621 5.104432 4.684100 3.392236 2.157874 + 36 H 7.573828 6.250156 5.298065 3.826487 3.395751 + 37 C 7.155735 6.105867 4.785239 3.676053 4.248061 + 38 H 4.435338 4.738302 4.000739 4.919783 6.263437 + 39 H 4.415649 4.720464 3.997310 4.939049 6.292170 + 40 H 4.028351 4.786904 4.480651 5.717738 6.984967 + 41 H 7.200815 6.254612 4.899743 3.979405 4.734335 + 42 H 7.240844 6.295648 4.955677 4.016433 4.724617 + 43 H 8.109776 6.986404 5.719438 4.482015 4.789165 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391096 0.000000 + 28 C 2.409663 1.396777 0.000000 + 29 N 2.766914 2.379478 1.343542 0.000000 + 30 C 7.155637 7.097734 5.973429 4.728131 0.000000 + 31 H 7.572463 8.007407 7.246896 5.906236 2.748560 + 32 H 6.487385 7.317223 6.983164 5.762075 4.686814 + 33 H 4.098999 5.100422 5.082597 4.102233 5.336486 + 34 H 2.158084 3.392016 3.847422 3.376158 6.464546 + 35 H 1.092285 2.161108 3.404804 3.859194 8.174809 + 36 H 2.165280 1.091185 2.153704 3.358705 8.078777 + 37 C 3.794311 2.529304 1.491062 2.420993 6.351199 + 38 H 7.198916 7.006806 5.819606 4.673477 1.099188 + 39 H 7.248978 7.071164 5.878188 4.707917 1.099760 + 40 H 8.107437 8.132503 7.044566 5.777244 1.096851 + 41 H 4.452754 3.290045 2.140853 2.685055 6.029069 + 42 H 4.399898 3.221223 2.137357 2.750789 6.115978 + 43 H 4.032081 2.646750 2.151653 3.345650 7.447516 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506858 0.000000 + 33 H 4.307434 2.492558 0.000000 + 34 H 6.130614 4.581608 2.095534 0.000000 + 35 H 8.394222 7.060591 4.586437 2.495499 0.000000 + 36 H 9.088355 8.392954 6.132713 4.308543 2.507044 + 37 C 8.079125 8.172320 6.463753 5.336927 4.686547 + 38 H 3.523453 5.360134 5.802424 6.724862 8.239730 + 39 H 3.516214 5.333793 5.780447 6.741819 8.292924 + 40 H 2.400146 4.734201 5.862761 7.229889 9.096468 + 41 H 7.941686 8.244256 6.715665 5.797357 5.385555 + 42 H 7.987970 8.277554 6.746917 5.787384 5.311555 + 43 H 9.134288 9.096479 7.231500 5.865916 4.737875 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.745986 0.000000 + 38 H 7.930892 6.041006 0.000000 + 39 H 8.007191 6.114585 1.757500 0.000000 + 40 H 9.132039 7.447297 1.790496 1.790942 0.000000 + 41 H 3.573474 1.100657 5.797086 5.614966 7.116779 + 42 H 3.465124 1.100322 5.627712 5.978762 7.192548 + 43 H 2.403698 1.096992 7.128325 7.191471 8.543794 + 41 42 43 + 41 H 0.000000 + 42 H 1.752570 0.000000 + 43 H 1.798892 1.788238 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1716850 0.1366110 0.1208687 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3605.5044917876 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3605.4323035276 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24502 LenP2D= 63726. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.28D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.011789 0.007904 -0.004550 + Rot= 0.999999 -0.001103 0.000797 -0.000133 Ang= -0.16 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25936559 A.U. after 22 cycles + NFock= 22 Conv=0.48D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7800 S= 0.5149 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7800, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24502 LenP2D= 63726. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000585138 -0.000969071 0.001019687 + 2 6 -0.001710873 -0.004241135 0.003274588 + 3 6 0.002951872 -0.000113132 0.000443287 + 4 6 -0.000545618 0.002126166 -0.000813621 + 5 6 -0.003188301 -0.004287749 0.003188816 + 6 6 0.001464203 0.000528622 -0.000201105 + 7 1 0.001274461 0.002968637 -0.002416815 + 8 1 -0.003604457 -0.001263466 0.000752459 + 9 6 -0.001895420 0.004576600 -0.000476526 + 10 1 -0.001231013 -0.001085064 0.002353865 + 11 1 0.001573000 -0.004748821 -0.002342358 + 12 1 0.001766036 0.001164093 -0.000058827 + 13 1 0.001672393 0.004706449 -0.004302532 + 14 1 0.000676231 0.000323562 -0.000207177 + 15 53 0.000167228 0.000225671 -0.000129356 + 16 35 -0.000037975 -0.000091600 0.000013318 + 17 28 0.000020313 0.000184169 -0.000070600 + 18 7 -0.000025143 -0.000439748 0.000165391 + 19 6 -0.000150888 -0.000317433 -0.000102195 + 20 6 -0.000412687 -0.000003197 0.000186064 + 21 6 0.000360434 -0.000807929 0.000477445 + 22 6 -0.000344446 -0.000072051 0.000112963 + 23 6 0.000374736 -0.000442594 0.000259584 + 24 6 -0.000028738 -0.000026342 0.000073486 + 25 6 -0.000050198 -0.000009523 0.000055324 + 26 6 -0.000010579 0.000019241 -0.000033057 + 27 6 -0.000018185 0.000061302 -0.000092860 + 28 6 0.000022826 0.000253006 -0.000264165 + 29 7 0.000018211 0.000266678 -0.000157128 + 30 6 0.000221241 0.001243703 -0.000503916 + 31 1 0.000085862 -0.000027414 -0.000017996 + 32 1 -0.000214468 0.001022496 -0.000735767 + 33 1 0.000519901 0.000311522 -0.000192629 + 34 1 -0.000015134 0.000014252 0.000013535 + 35 1 -0.000071980 -0.000009727 -0.000036122 + 36 1 0.000018493 0.000044822 -0.000035661 + 37 6 -0.000128579 -0.000106479 -0.000349662 + 38 1 -0.000105723 -0.000155664 0.000997727 + 39 1 0.000242981 -0.000951060 -0.000321093 + 40 1 -0.000399069 0.000125496 -0.000088780 + 41 1 0.000080507 0.000036904 -0.000000179 + 42 1 -0.000267014 0.000138480 0.000415326 + 43 1 0.000360420 -0.000172672 0.000147263 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004748821 RMS 0.001370598 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 88 Step number 1 out of a maximum of 40 + Point Number: 88 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26089 + NET REACTION COORDINATE UP TO THIS POINT = 24.12337 + # OF POINTS ALONG THE PATH = 88 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.679057 -1.110164 -2.107367 + 2 6 0 0.607928 -0.663424 -2.402105 + 3 6 0 1.697264 -1.240586 -1.754470 + 4 6 0 1.528759 -2.267889 -0.821089 + 5 6 0 0.224221 -2.684070 -0.532135 + 6 6 0 -0.880197 -2.110475 -1.156869 + 7 1 0 0.768144 0.136247 -3.135282 + 8 1 0 2.708082 -0.884256 -1.985542 + 9 6 0 2.711906 -2.927480 -0.176772 + 10 1 0 2.483121 -3.234138 0.858796 + 11 1 0 3.003761 -3.846877 -0.727973 + 12 1 0 3.585284 -2.258694 -0.159261 + 13 1 0 0.055740 -3.466545 0.208248 + 14 1 0 -1.884498 -2.444167 -0.892264 + 15 53 0 -2.310710 -0.278060 -3.111551 + 16 35 0 -2.838619 -1.946957 2.120635 + 17 28 0 -1.551232 -0.212852 1.353952 + 18 7 0 -1.708738 1.418845 0.252029 + 19 6 0 -2.860799 1.954993 -0.183609 + 20 6 0 -2.849263 3.051324 -1.050174 + 21 6 0 -1.635847 3.573639 -1.481706 + 22 6 0 -0.452712 3.008323 -1.021602 + 23 6 0 -0.526231 1.932769 -0.138200 + 24 6 0 0.654706 1.283729 0.464748 + 25 6 0 1.968403 1.689166 0.228326 + 26 6 0 2.997913 1.029251 0.887421 + 27 6 0 2.687689 -0.008913 1.759623 + 28 6 0 1.353281 -0.375865 1.949280 + 29 7 0 0.369248 0.269402 1.301103 + 30 6 0 -4.126408 1.325253 0.289129 + 31 1 0 -3.794846 3.474199 -1.391632 + 32 1 0 -1.611184 4.417690 -2.173960 + 33 1 0 0.511373 3.401884 -1.341482 + 34 1 0 2.183771 2.509377 -0.456177 + 35 1 0 4.036567 1.325904 0.725677 + 36 1 0 3.472360 -0.542361 2.298785 + 37 6 0 0.954416 -1.474129 2.876578 + 38 1 0 -4.173286 1.332386 1.390344 + 39 1 0 -4.156126 0.265143 -0.005713 + 40 1 0 -5.009978 1.839202 -0.113952 + 41 1 0 0.309440 -2.199841 2.358217 + 42 1 0 0.345104 -1.074905 3.702923 + 43 1 0 1.831248 -1.986077 3.295075 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.393835 0.000000 + 3 C 2.405918 1.392552 0.000000 + 4 C 2.805225 2.433486 1.398194 0.000000 + 5 C 2.403008 2.779754 2.397416 1.399472 0.000000 + 6 C 1.394462 2.420555 2.785164 2.437334 1.392496 + 7 H 2.168995 1.096673 2.159994 3.422557 3.876393 + 8 H 3.396850 2.152427 1.096412 2.158980 3.394303 + 9 C 4.304470 3.808515 2.522745 1.500014 2.524699 + 10 H 4.827914 4.556139 3.379494 2.160198 2.709223 + 11 H 4.791187 4.321702 3.090855 2.162754 3.019323 + 12 H 4.826887 4.054613 2.673174 2.160415 3.408331 + 13 H 3.384454 3.869929 3.391424 2.160116 1.090330 + 14 H 2.170052 3.415092 3.875696 3.418547 2.152659 + 15 I 2.088798 3.028245 4.339583 4.893584 4.343749 + 16 Br 4.820781 5.829350 6.007464 5.275483 4.118436 + 17 Ni 3.680569 4.355795 4.612076 4.294219 3.580011 + 18 N 3.608723 4.092336 4.764394 5.022447 4.602734 + 19 C 4.225640 4.879539 5.784052 6.124323 5.582090 + 20 C 4.810970 5.251594 6.291854 6.893009 6.527589 + 21 C 4.821298 4.882045 5.861808 6.676421 6.597005 + 22 C 4.265214 4.063554 4.817957 5.639578 5.753360 + 23 C 3.627729 3.626542 4.198385 4.725976 4.693993 + 24 C 3.758380 3.465896 3.519093 3.877026 4.113699 + 25 C 4.505636 3.782161 3.548019 4.117382 4.769242 + 26 C 5.202495 4.404334 3.717987 3.993563 4.847397 + 27 C 5.244172 4.698274 3.853156 3.620243 4.298522 + 28 C 4.596300 4.424115 3.818877 3.359388 3.572115 + 29 N 3.823587 3.826341 3.657898 3.505140 3.479194 + 30 C 4.853729 5.797544 6.683934 6.791478 5.973033 + 31 H 5.588990 6.125797 7.247352 7.850978 7.403777 + 32 H 5.606288 5.549254 6.567943 7.509092 7.516602 + 33 H 4.728877 4.202496 4.809305 5.783788 6.146246 + 34 H 4.901357 4.041855 3.998059 4.835749 5.551352 + 35 H 6.016450 5.049358 4.267357 4.647250 5.674149 + 36 H 6.080365 5.506178 4.479660 4.060621 4.811593 + 37 C 5.257415 5.351803 4.696059 3.825266 3.690049 + 38 H 5.514496 6.420742 7.139565 7.096882 6.258268 + 39 H 4.289339 5.413053 6.291863 6.276863 5.306828 + 40 H 5.606188 6.561985 7.560654 7.753923 6.930492 + 41 H 4.701698 5.011022 4.445270 3.405783 2.931872 + 42 H 5.899968 6.124522 5.624849 4.826068 4.532079 + 43 H 6.021232 5.975264 5.106037 4.136873 4.209188 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.417442 0.000000 + 8 H 3.881502 2.475215 0.000000 + 9 C 3.811993 4.681604 2.728815 0.000000 + 10 H 4.078900 5.500300 3.696324 1.103985 0.000000 + 11 H 4.275999 5.163177 3.232032 1.110987 1.778863 + 12 H 4.577959 4.746443 2.448238 1.100168 1.789607 + 13 H 2.139731 4.966571 4.303006 2.737527 2.523768 + 14 H 1.090865 4.327375 4.971958 4.676799 4.771410 + 15 I 3.037251 3.106696 5.179155 6.392107 6.890782 + 16 Br 3.821542 6.706201 6.982543 6.086693 5.618717 + 17 Ni 3.217993 5.065036 5.453875 5.280783 5.064518 + 18 N 3.889418 4.387924 5.460705 6.214218 6.292066 + 19 C 4.625803 5.018908 6.505439 7.409024 7.521380 + 20 C 5.525647 5.092247 6.873703 8.211914 8.460822 + 21 C 5.743316 4.508786 6.244710 7.929084 8.293954 + 22 C 5.138398 3.769211 5.106072 6.779550 7.150057 + 23 C 4.184591 3.726312 4.670020 5.840295 6.061941 + 24 C 4.062781 3.780185 3.862697 4.730528 4.889733 + 25 C 4.946773 3.894360 3.474311 4.693647 4.990125 + 26 C 5.392285 4.685239 3.464018 4.107314 4.294451 + 27 C 5.064810 5.259831 3.846154 3.502605 3.354908 + 28 C 4.200650 5.143677 4.192466 3.588412 3.261198 + 29 N 3.642328 4.456273 4.195606 4.229920 4.115688 + 30 C 4.942977 6.090728 7.534343 8.066310 8.049747 + 31 H 6.303878 5.916343 7.850919 9.208431 9.459338 + 32 H 6.647236 4.991602 6.841213 8.753822 9.193009 + 33 H 5.688290 3.734707 4.859150 6.801452 7.264007 + 34 H 5.587657 3.848812 3.759070 5.469590 5.899723 + 35 H 6.287070 5.196622 3.741709 4.545373 4.819222 + 36 H 5.774537 6.107567 4.365372 3.520720 3.209023 + 37 C 4.476543 6.226594 5.202260 3.811030 3.083182 + 38 H 5.402409 6.806598 7.978931 8.246707 8.089711 + 39 H 4.207188 5.836030 7.235896 7.575749 7.554597 + 40 H 5.808848 6.739079 8.395745 9.074839 9.101184 + 41 H 3.712015 5.987174 5.133468 3.567559 2.836004 + 42 H 5.117749 6.957507 6.162682 4.907731 4.162026 + 43 H 5.214136 6.854483 5.465141 3.703447 2.813903 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.784356 0.000000 + 13 H 3.116407 3.748553 0.000000 + 14 H 5.088188 5.521793 2.453753 0.000000 + 15 I 6.830923 6.884888 5.175673 3.130321 0.000000 + 16 Br 6.771829 6.823608 3.787305 3.199238 5.517216 + 17 Ni 6.187771 5.732284 3.805458 3.183601 4.530096 + 18 N 7.134135 6.459112 5.194452 4.032760 3.815170 + 19 C 8.267472 7.701152 6.168697 4.561574 3.723166 + 20 C 9.052451 8.390078 7.246053 5.581767 3.952734 + 21 C 8.783970 7.938840 7.435160 6.051715 4.236440 + 22 C 7.682915 6.692571 6.610217 5.638828 4.315131 + 23 C 6.798013 5.871402 5.441628 4.644466 4.112535 + 24 C 5.767474 4.639659 4.794753 4.710227 4.901305 + 25 C 5.712639 4.283705 5.499094 5.760643 5.773696 + 26 C 5.136745 3.500162 5.415703 6.250587 6.773648 + 27 C 4.584539 3.090195 4.614015 5.819609 6.984610 + 28 C 4.683982 3.601781 3.777182 4.778645 6.248712 + 29 N 5.291650 4.343596 3.905115 4.153755 5.191667 + 30 C 8.867059 8.515628 6.360678 4.542067 4.175164 + 31 H 10.012974 9.426087 8.096947 6.239058 4.386368 + 32 H 9.575576 8.696919 8.403256 6.985880 4.839264 + 33 H 7.689793 6.548948 7.055819 6.333900 4.963797 + 34 H 6.414688 4.978645 6.378215 6.424841 5.917870 + 35 H 5.471513 3.719693 6.251583 7.203483 7.588475 + 36 H 4.505627 3.000090 4.959283 6.518863 7.923729 + 37 C 4.777294 4.093083 3.449249 4.817112 6.924545 + 38 H 9.100661 8.688644 6.504748 4.971036 5.131255 + 39 H 8.288205 8.143878 5.631260 3.645082 3.653335 + 40 H 9.845229 9.522255 7.342769 5.359258 4.555705 + 41 H 4.415503 4.131865 2.508240 3.929209 6.362138 + 42 H 5.863883 5.178474 4.244576 5.287887 7.356995 + 43 H 4.585006 3.883735 3.856516 5.616976 7.817800 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.291787 0.000000 + 18 N 4.012099 1.975216 0.000000 + 19 C 4.531583 2.962872 1.343309 0.000000 + 20 C 5.919201 4.256706 2.379394 1.397501 0.000000 + 21 C 6.700783 4.731345 2.766638 2.409476 1.389752 + 22 C 6.334114 4.150418 2.392943 2.758735 2.397107 + 23 C 5.049925 2.807282 1.347115 2.335115 2.734838 + 24 C 5.038115 2.810089 2.376841 3.637271 4.206802 + 25 C 6.317411 4.156024 3.687140 4.854024 5.167199 + 26 C 6.666613 4.738691 4.765298 6.027321 6.483249 + 27 C 5.867403 4.263169 4.862089 6.198290 6.922272 + 28 C 4.479924 2.969374 3.934159 5.266933 6.197074 + 29 N 3.984255 1.980809 2.596113 3.934309 4.860700 + 30 C 3.964867 3.182946 2.419766 1.490578 2.530643 + 31 H 6.529879 5.115308 3.358265 2.154008 1.090662 + 32 H 7.775530 5.821655 3.858498 3.404101 2.159327 + 33 H 7.198527 4.958428 3.376479 3.847818 3.391405 + 34 H 7.191889 4.963602 4.103955 5.082256 5.096859 + 35 H 7.741170 5.829751 5.765545 6.985429 7.317471 + 36 H 6.467849 5.122280 5.905871 7.246237 8.005811 + 37 C 3.896425 3.191783 4.727573 5.973231 7.096976 + 38 H 3.615072 3.043723 2.716106 2.141866 3.265564 + 39 H 3.339246 2.977019 2.717934 2.136612 3.249860 + 40 H 4.903384 4.281191 3.347959 2.153423 2.648479 + 41 H 3.167123 2.901513 4.648006 5.811536 7.012080 + 42 H 3.660628 3.139569 4.727127 5.879050 7.058447 + 43 H 4.815443 4.284093 5.777986 7.046174 8.134111 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389636 0.000000 + 23 C 2.393472 1.393779 0.000000 + 24 C 3.778757 2.531765 1.476283 0.000000 + 25 C 4.412037 3.027258 2.533157 1.395018 0.000000 + 26 C 5.792962 4.412245 3.779925 2.394583 1.389167 + 27 C 6.483353 5.167305 4.207273 2.735077 2.397022 + 28 C 6.025374 4.851853 3.635922 2.333686 2.757609 + 29 N 4.762606 3.684055 2.374925 1.345301 2.392463 + 30 C 3.793942 4.248151 3.675998 4.784519 6.105969 + 31 H 2.163164 3.394676 3.825041 5.295547 6.247051 + 32 H 1.091900 2.157847 3.390615 4.681747 5.101889 + 33 H 2.158638 1.089345 2.163979 2.787399 2.742378 + 34 H 4.095589 2.742206 2.788853 2.165261 1.089805 + 35 H 6.488539 5.102660 4.683343 3.392174 2.157920 + 36 H 7.571482 6.248080 5.296592 3.825894 3.395349 + 37 C 7.154304 6.104768 4.784157 3.675939 4.248276 + 38 H 4.439649 4.740139 3.999739 4.916157 6.260824 + 39 H 4.413219 4.719358 3.996832 4.939935 6.292255 + 40 H 4.032838 4.791591 4.484789 5.721197 6.988381 + 41 H 7.201543 6.255320 4.899889 3.979911 4.734234 + 42 H 7.239718 6.295268 4.955760 4.018058 4.727369 + 43 H 8.108565 6.985284 5.718604 4.481811 4.788650 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.390957 0.000000 + 28 C 2.409711 1.396878 0.000000 + 29 N 2.767378 2.379679 1.343437 0.000000 + 30 C 7.155524 7.097484 5.973014 4.727561 0.000000 + 31 H 7.570563 8.005357 7.244853 5.904339 2.748247 + 32 H 6.488247 7.317664 6.983361 5.762505 4.685758 + 33 H 4.096373 5.097719 5.080286 4.100719 5.336694 + 34 H 2.158438 3.391974 3.847149 3.376095 6.463436 + 35 H 1.092230 2.161077 3.404885 3.859604 8.174640 + 36 H 2.164951 1.091315 2.154151 3.359111 8.078859 + 37 C 3.794673 2.529562 1.491697 2.421661 6.351866 + 38 H 7.195201 7.000602 5.811495 4.666102 1.102235 + 39 H 7.249953 7.073141 5.881025 4.710286 1.100748 + 40 H 8.110800 8.135103 7.046596 5.779509 1.098778 + 41 H 4.451760 3.288548 2.140963 2.686676 6.031929 + 42 H 4.403626 3.224975 2.140174 2.752542 6.116304 + 43 H 4.031142 2.645804 2.152301 3.346722 7.449448 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.504114 0.000000 + 33 H 4.307118 2.496023 0.000000 + 34 H 6.127791 4.581935 2.092188 0.000000 + 35 H 8.392211 7.061454 4.583648 2.496045 0.000000 + 36 H 9.086485 8.393448 6.129930 4.308524 2.506673 + 37 C 8.078308 8.173357 6.462493 5.337312 4.686814 + 38 H 3.531285 5.365420 5.804457 6.723624 8.236717 + 39 H 3.514162 5.331197 5.780048 6.740460 8.293393 + 40 H 2.404626 4.737513 5.868059 7.233000 9.099914 + 41 H 7.943630 8.247493 6.716239 5.797471 5.384008 + 42 H 7.986741 8.278492 6.746503 5.790155 5.315523 + 43 H 9.134153 9.097742 7.229789 5.865600 4.736503 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.746285 0.000000 + 38 H 7.924382 6.031479 0.000000 + 39 H 8.009779 6.119665 1.757349 0.000000 + 40 H 9.134725 7.449525 1.794386 1.794001 0.000000 + 41 H 3.571391 1.100613 5.788630 5.621885 7.121917 + 42 H 3.469141 1.101584 5.617733 5.984211 7.192876 + 43 H 2.402115 1.098210 7.120015 7.198044 8.547315 + 41 42 43 + 41 H 0.000000 + 42 H 1.753564 0.000000 + 43 H 1.799804 1.790306 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1718989 0.1364033 0.1207909 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3605.7479796372 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3605.6757668087 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24499 LenP2D= 63715. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.25D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.011230 0.008441 -0.004192 + Rot= 0.999999 -0.001365 0.000968 -0.000183 Ang= -0.19 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7800 S= 0.5149 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25953591 A.U. after 22 cycles + NFock= 22 Conv=0.71D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7801, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24499 LenP2D= 63715. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000618604 0.000946228 -0.000942585 + 2 6 0.001204009 0.003308736 -0.002536231 + 3 6 0.002264808 0.000897907 -0.000401800 + 4 6 -0.000135810 -0.001190719 -0.000068577 + 5 6 0.001236462 0.001293997 -0.000746416 + 6 6 -0.000999997 0.000111232 -0.000291457 + 7 1 -0.001072847 -0.002624321 0.002101292 + 8 1 -0.001954496 -0.000477948 0.000172508 + 9 6 0.000392105 -0.004657527 0.000572263 + 10 1 0.001147501 0.000845103 -0.002279894 + 11 1 -0.001330102 0.004407671 0.002275356 + 12 1 -0.000378625 -0.000704079 0.000186983 + 13 1 -0.000766815 -0.001506421 0.001225165 + 14 1 -0.000010126 -0.000064699 -0.000000269 + 15 53 0.001015538 -0.000686356 0.000794100 + 16 35 0.000082000 0.000084845 -0.000032883 + 17 28 -0.000007360 -0.000217095 0.000121469 + 18 7 0.000187466 0.000159997 -0.000130714 + 19 6 0.000079472 0.000432958 -0.000026129 + 20 6 0.000032145 -0.000465479 0.000135344 + 21 6 -0.000155984 0.000420602 -0.000204013 + 22 6 0.000031453 -0.000236851 0.000061857 + 23 6 -0.000190277 -0.000001293 -0.000042705 + 24 6 0.000084184 0.000100984 -0.000102851 + 25 6 0.000038275 0.000061354 -0.000044281 + 26 6 -0.000105333 0.000134632 -0.000107089 + 27 6 0.000035389 -0.000061528 0.000067330 + 28 6 -0.000007322 -0.000093368 0.000131959 + 29 7 0.000154943 -0.000256483 0.000182998 + 30 6 -0.001092897 0.000295901 0.001225768 + 31 1 -0.000249155 0.000078982 -0.000042213 + 32 1 0.000047464 0.000098062 -0.000006739 + 33 1 0.000141054 0.000162928 -0.000080208 + 34 1 -0.000009680 -0.000125374 0.000088552 + 35 1 -0.000041647 0.000004467 -0.000027160 + 36 1 -0.000094838 0.000033076 -0.000074775 + 37 6 0.000243495 0.000036329 0.000291208 + 38 1 0.000064009 0.000117547 -0.000940665 + 39 1 -0.000016667 -0.000375142 -0.000370013 + 40 1 0.000851068 -0.000399099 0.000215661 + 41 1 0.000022171 0.000005691 0.000030971 + 42 1 0.000213919 -0.000067633 -0.000275516 + 43 1 -0.000330347 0.000172185 -0.000105599 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004657527 RMS 0.000962583 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 89 Step number 1 out of a maximum of 40 + Point Number: 89 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26504 + NET REACTION COORDINATE UP TO THIS POINT = 24.38841 + # OF POINTS ALONG THE PATH = 89 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.665453 -1.096951 -2.110162 + 2 6 0 0.628115 -0.660146 -2.394492 + 3 6 0 1.708681 -1.250267 -1.741054 + 4 6 0 1.523396 -2.282377 -0.811348 + 5 6 0 0.212349 -2.686070 -0.532948 + 6 6 0 -0.883044 -2.099446 -1.164910 + 7 1 0 0.783478 0.123969 -3.125116 + 8 1 0 2.707104 -0.901770 -1.976878 + 9 6 0 2.693969 -2.957000 -0.154209 + 10 1 0 2.465202 -3.265684 0.871582 + 11 1 0 2.981688 -3.859615 -0.707039 + 12 1 0 3.575380 -2.298812 -0.124189 + 13 1 0 0.024141 -3.476600 0.203111 + 14 1 0 -1.890358 -2.428795 -0.909634 + 15 53 0 -2.283150 -0.265569 -3.114710 + 16 35 0 -2.826379 -1.951667 2.117005 + 17 28 0 -1.543090 -0.216136 1.348394 + 18 7 0 -1.708111 1.418561 0.248908 + 19 6 0 -2.863551 1.952690 -0.181233 + 20 6 0 -2.858183 3.052959 -1.042503 + 21 6 0 -1.647316 3.586422 -1.471602 + 22 6 0 -0.460542 3.021697 -1.017618 + 23 6 0 -0.528363 1.938790 -0.140943 + 24 6 0 0.655715 1.291012 0.458146 + 25 6 0 1.967741 1.700379 0.220209 + 26 6 0 3.000052 1.041940 0.876082 + 27 6 0 2.694767 0.001478 1.747455 + 28 6 0 1.361841 -0.368997 1.939736 + 29 7 0 0.375082 0.274112 1.293745 + 30 6 0 -4.127218 1.312319 0.288043 + 31 1 0 -3.806773 3.474347 -1.379565 + 32 1 0 -1.627852 4.439750 -2.155614 + 33 1 0 0.501767 3.425996 -1.335022 + 34 1 0 2.180295 2.521646 -0.463226 + 35 1 0 4.037545 1.341211 0.712258 + 36 1 0 3.481511 -0.531141 2.283953 + 37 6 0 0.967511 -1.468218 2.867545 + 38 1 0 -4.174944 1.308691 1.387368 + 39 1 0 -4.151984 0.253618 -0.026713 + 40 1 0 -5.007890 1.827809 -0.112032 + 41 1 0 0.325517 -2.196813 2.349472 + 42 1 0 0.356326 -1.070865 3.692670 + 43 1 0 1.845031 -1.976458 3.287082 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394618 0.000000 + 3 C 2.407542 1.393861 0.000000 + 4 C 2.807706 2.437110 1.401405 0.000000 + 5 C 2.404878 2.782548 2.400012 1.399757 0.000000 + 6 C 1.394935 2.422201 2.787488 2.439145 1.394055 + 7 H 2.149460 1.082952 2.158739 3.419284 3.865468 + 8 H 3.380829 2.134240 1.083472 2.160023 3.390054 + 9 C 4.309437 3.816040 2.530179 1.502394 2.524932 + 10 H 4.836859 4.564094 3.385276 2.164750 2.717352 + 11 H 4.785677 4.315484 3.081952 2.150622 3.012765 + 12 H 4.834586 4.065203 2.682958 2.164046 3.409843 + 13 H 3.389617 3.878755 3.402060 2.168655 1.096423 + 14 H 2.171513 3.416962 3.877276 3.418306 2.151618 + 15 I 2.077801 3.024875 4.334891 4.884955 4.330339 + 16 Br 4.823804 5.827105 5.995277 5.254061 4.098227 + 17 Ni 3.675281 4.349767 4.603056 4.282192 3.566734 + 18 N 3.602797 4.094696 4.770436 5.026303 4.598637 + 19 C 4.225247 4.890517 5.796316 6.130101 5.577003 + 20 C 4.813493 5.269658 6.313634 6.907784 6.528727 + 21 C 4.827608 4.905370 5.893122 6.703145 6.609356 + 22 C 4.266018 4.078839 4.845469 5.666724 5.767694 + 23 C 3.621097 3.629104 4.211271 4.741034 4.700176 + 24 C 3.747540 3.456201 3.521834 3.890191 4.122623 + 25 C 4.493261 3.768732 3.552461 4.138103 4.784306 + 26 C 5.189262 4.384044 3.710964 4.009865 4.863611 + 27 C 5.232479 4.675952 3.835221 3.624303 4.311096 + 28 C 4.587103 4.405525 3.800677 3.354934 3.578313 + 29 N 3.814329 3.813129 3.648592 3.505092 3.482236 + 30 C 4.851782 5.805153 6.688931 6.786747 5.957599 + 31 H 5.594500 6.147547 7.271374 7.865967 7.404110 + 32 H 5.619906 5.581702 6.609131 7.544827 7.536358 + 33 H 4.735007 4.223150 4.846539 5.822669 6.171259 + 34 H 4.889266 4.032723 4.010311 4.861208 5.567583 + 35 H 6.002406 5.028075 4.261233 4.666123 5.692245 + 36 H 6.068418 5.481456 4.456540 4.059793 4.823491 + 37 C 5.251855 5.334530 4.672903 3.808689 3.690093 + 38 H 5.507845 6.422473 7.138090 7.085280 6.236511 + 39 H 4.280268 5.412087 6.288722 6.265529 5.286345 + 40 H 5.603883 6.569939 7.565751 7.748572 6.913984 + 41 H 4.698942 4.995809 4.420577 3.381274 2.925838 + 42 H 5.892162 6.107054 5.602357 4.807909 4.526088 + 43 H 6.017168 5.957671 5.082135 4.122397 4.214479 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.400482 0.000000 + 8 H 3.870773 2.463926 0.000000 + 9 C 3.814700 4.687071 2.747047 0.000000 + 10 H 4.088785 5.503775 3.709492 1.095385 0.000000 + 11 H 4.271299 5.152491 3.230594 1.096866 1.763960 + 12 H 4.582618 4.761318 2.477516 1.100454 1.777328 + 13 H 2.142667 4.961631 4.310498 2.743291 2.539709 + 14 H 1.090100 4.309798 4.960592 4.676080 4.779542 + 15 I 3.020781 3.091287 5.157718 6.385928 6.887530 + 16 Br 3.816982 6.694712 6.962873 6.053375 5.592722 + 17 Ni 3.209238 5.053799 5.439823 5.265246 5.059001 + 18 N 3.880204 4.389536 5.461885 6.219835 6.304476 + 19 C 4.616257 5.031052 6.511872 7.415647 7.532294 + 20 C 5.519369 5.116439 6.890962 8.230132 8.481002 + 21 C 5.745195 4.542186 6.273767 7.962327 8.327945 + 22 C 5.140653 3.792883 5.133007 6.814781 7.187504 + 23 C 4.181107 3.730923 4.680564 5.861088 6.088775 + 24 C 4.061686 3.770687 3.865984 4.751322 4.920229 + 25 C 4.948151 3.883137 3.484973 4.728507 5.033243 + 26 C 5.395590 4.665347 3.464565 4.140859 4.340704 + 27 C 5.069170 5.235454 3.832319 3.516948 3.390310 + 28 C 4.203902 5.121547 4.175338 3.585656 3.278590 + 29 N 3.641653 4.440232 4.185451 4.232481 4.132430 + 30 C 4.927055 6.097275 7.532597 8.059235 8.047275 + 31 H 6.297732 5.944946 7.870056 9.226232 9.478045 + 32 H 6.655623 5.037898 6.881543 8.797481 9.235298 + 33 H 5.698872 3.766587 4.899495 6.851475 7.314558 + 34 H 5.588461 3.845206 3.780006 5.511345 5.946098 + 35 H 6.290793 5.176492 3.745996 4.585911 4.870434 + 36 H 5.779582 6.080015 4.346464 3.528406 3.241203 + 37 C 4.481484 6.203299 5.178367 3.785251 3.075359 + 38 H 5.382018 6.808232 7.972884 8.231315 8.079758 + 39 H 4.185495 5.828868 7.223929 7.562499 7.548481 + 40 H 5.791911 6.746976 8.393413 9.067238 9.097157 + 41 H 3.717658 5.963797 5.105527 3.529287 2.811565 + 42 H 5.117626 6.934861 6.139913 4.880631 4.150075 + 43 H 5.222811 6.830445 5.441268 3.677586 2.807375 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.768698 0.000000 + 13 H 3.118037 3.755743 0.000000 + 14 H 5.081842 5.523415 2.449776 0.000000 + 15 I 6.814145 6.884742 5.161613 3.113871 0.000000 + 16 Br 6.734176 6.791610 3.756843 3.203799 5.523483 + 17 Ni 6.162252 5.718808 3.794537 3.180432 4.524315 + 18 N 7.125110 6.470961 5.192822 4.022136 3.805376 + 19 C 8.259914 7.716110 6.161467 4.546986 3.723281 + 20 C 9.055402 8.418758 7.245308 5.568121 3.954406 + 21 C 8.800892 7.982985 7.448806 6.046297 4.235791 + 22 C 7.700510 6.737558 6.629704 5.635947 4.304162 + 23 C 6.801648 5.899004 5.454364 4.639150 4.096555 + 24 C 5.770334 4.663731 4.816020 4.710655 4.881103 + 25 C 5.727252 4.323961 5.529827 5.762947 5.749497 + 26 C 5.150908 3.534426 5.452169 6.257068 6.748943 + 27 C 4.584201 3.093519 4.649115 5.830070 6.963592 + 28 C 4.670517 3.589390 3.802960 4.789413 6.232502 + 29 N 5.280646 4.344235 3.921796 4.158462 5.176092 + 30 C 8.847351 8.517054 6.338355 4.520388 4.179598 + 31 H 10.016111 9.455237 8.092986 6.224192 4.395352 + 32 H 9.603421 8.752630 8.423851 6.985577 4.846577 + 33 H 7.721690 6.609587 7.088005 6.338911 4.954866 + 34 H 6.436006 5.029714 6.408741 6.424668 5.892476 + 35 H 5.493435 3.763377 6.291101 7.209959 7.561654 + 36 H 4.502731 2.988748 4.995902 6.531237 7.902367 + 37 C 4.749035 4.054792 3.467385 4.832929 6.913793 + 38 H 9.072778 8.681382 6.475631 4.946146 5.130875 + 39 H 8.262614 8.138584 5.604227 3.617988 3.646617 + 40 H 9.825181 9.523742 7.318292 5.336089 4.563169 + 41 H 4.377489 4.085463 2.517052 3.947872 6.355481 + 42 H 5.833274 5.141845 4.251463 5.298374 7.345458 + 43 H 4.559744 3.838591 3.882904 5.636503 7.807173 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.291214 0.000000 + 18 N 4.012325 1.976951 0.000000 + 19 C 4.530704 2.964318 1.343635 0.000000 + 20 C 5.918597 4.258268 2.379425 1.397286 0.000000 + 21 C 6.703635 4.735260 2.768297 2.411091 1.391009 + 22 C 6.336987 4.153732 2.393860 2.759850 2.397974 + 23 C 5.051224 2.809182 1.347007 2.335578 2.735369 + 24 C 5.039023 2.810476 2.376494 3.637562 4.207598 + 25 C 6.318137 4.155931 3.686751 4.854503 5.168506 + 26 C 6.666998 4.737717 4.764660 6.027372 6.484141 + 27 C 5.868082 4.262163 4.862006 6.198545 6.923196 + 28 C 4.480788 2.968447 3.934320 5.267132 6.197753 + 29 N 3.985123 1.980584 2.596371 3.934708 4.861486 + 30 C 3.961173 3.184060 2.421755 1.492364 2.531923 + 31 H 6.529074 5.117195 3.358952 2.154323 1.091330 + 32 H 7.780871 5.827738 3.862091 3.407433 2.162387 + 33 H 7.205020 4.964603 3.379673 3.850614 3.393226 + 34 H 7.192698 4.963971 4.104099 5.083661 5.099422 + 35 H 7.741434 5.828677 5.764828 6.985510 7.318492 + 36 H 6.468016 5.120655 5.905499 7.246128 8.006422 + 37 C 3.897516 3.190399 4.727548 5.972830 7.096862 + 38 H 3.602907 3.041920 2.719086 2.143594 3.268120 + 39 H 3.349035 2.986288 2.721318 2.137939 3.246855 + 40 H 4.900208 4.279649 3.344593 2.149086 2.643485 + 41 H 3.169950 2.901195 4.649618 5.813175 7.014382 + 42 H 3.658981 3.135916 4.724261 5.875085 7.054138 + 43 H 4.815783 4.282126 5.777671 7.045435 8.133915 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390485 0.000000 + 23 C 2.395287 1.394936 0.000000 + 24 C 3.781109 2.533610 1.476673 0.000000 + 25 C 4.414524 3.028969 2.533338 1.394850 0.000000 + 26 C 5.795174 4.413757 3.779998 2.394290 1.389020 + 27 C 6.485972 5.169461 4.208062 2.735498 2.397355 + 28 C 6.028067 4.854259 3.637029 2.334385 2.757935 + 29 N 4.765358 3.686447 2.376067 1.345758 2.392337 + 30 C 3.797079 4.251028 3.678078 4.786004 6.107677 + 31 H 2.164320 3.396050 3.826237 5.296973 6.249099 + 32 H 1.093810 2.160676 3.394492 4.686254 5.106562 + 33 H 2.159386 1.090981 2.167665 2.792366 2.746921 + 34 H 4.098924 2.744343 2.789339 2.165117 1.089377 + 35 H 6.490598 5.103850 4.683221 3.391735 2.157592 + 36 H 7.573862 6.250025 5.297147 3.826086 3.395618 + 37 C 7.156459 6.106813 4.785012 3.676380 4.248395 + 38 H 4.444172 4.745011 4.003788 4.919251 6.264842 + 39 H 4.412329 4.719206 3.997935 4.942190 6.293260 + 40 H 4.029219 4.787884 4.480995 5.717488 6.984701 + 41 H 7.206836 6.260035 4.902499 3.981340 4.734846 + 42 H 7.237031 6.293104 4.953513 4.016247 4.725932 + 43 H 8.110931 6.987680 5.719574 4.482601 4.789561 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391061 0.000000 + 28 C 2.409530 1.396751 0.000000 + 29 N 2.766671 2.379311 1.343349 0.000000 + 30 C 7.156596 7.098427 5.973666 4.728638 0.000000 + 31 H 7.572147 8.006815 7.245938 5.905590 2.749175 + 32 H 6.492595 7.322379 6.988148 5.767353 4.690321 + 33 H 4.100504 5.102767 5.085837 4.106195 5.341299 + 34 H 2.157609 3.391613 3.847065 3.375967 6.466189 + 35 H 1.092150 2.160918 3.404541 3.858816 8.175827 + 36 H 2.165291 1.091091 2.153549 3.358399 8.079279 + 37 C 3.794475 2.529431 1.491514 2.421473 6.351494 + 38 H 7.198134 7.002242 5.811690 4.667104 1.100367 + 39 H 7.251766 7.077375 5.887006 4.715756 1.104777 + 40 H 8.106854 8.131672 7.043379 5.776380 1.096072 + 41 H 4.451240 3.287591 2.140739 2.687469 6.032442 + 42 H 4.402999 3.225227 2.139266 2.750302 6.113364 + 43 H 4.032087 2.646646 2.152381 3.346522 7.448359 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506382 0.000000 + 33 H 4.309041 2.497268 0.000000 + 34 H 6.131255 4.587514 2.096505 0.000000 + 35 H 8.394004 7.065576 4.586874 2.494909 0.000000 + 36 H 9.087594 8.397923 6.134720 4.308093 2.507010 + 37 C 8.078408 8.177538 6.467752 5.337031 4.686498 + 38 H 3.532921 5.370654 5.810853 6.729414 8.240255 + 39 H 3.510339 5.331713 5.782132 6.740345 8.294415 + 40 H 2.400085 4.735305 5.865682 7.230128 9.095940 + 41 H 7.946294 8.255630 6.724771 5.797873 5.383051 + 42 H 7.982350 8.276851 6.746896 5.788305 5.315293 + 43 H 9.134098 9.102285 7.235656 5.866017 4.737485 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.745704 0.000000 + 38 H 7.925285 6.028847 0.000000 + 39 H 8.014066 6.127860 1.764463 0.000000 + 40 H 9.131008 7.446280 1.792061 1.793860 0.000000 + 41 H 3.569181 1.100639 5.785184 5.630176 7.120521 + 42 H 3.470240 1.101030 5.613298 5.992739 7.186994 + 43 H 2.402764 1.097434 7.116264 7.205460 8.543357 + 41 42 43 + 41 H 0.000000 + 42 H 1.752966 0.000000 + 43 H 1.799053 1.789090 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1719979 0.1365300 0.1210893 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3607.1966303168 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3607.1243793760 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24497 LenP2D= 63726. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.27D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.014254 0.005331 0.000019 + Rot= 0.999999 -0.000720 0.000793 -0.000372 Ang= -0.13 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25946359 A.U. after 21 cycles + NFock= 21 Conv=0.61D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7803 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7803, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24497 LenP2D= 63726. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001042343 -0.001453115 0.001512849 + 2 6 -0.002011986 -0.005173361 0.004087489 + 3 6 -0.007201180 -0.002230986 0.000848236 + 4 6 0.000378526 0.000529258 0.000556457 + 5 6 -0.000391928 -0.001003614 0.000724400 + 6 6 0.001443450 -0.000225460 0.000313398 + 7 1 0.002009330 0.004549452 -0.003725889 + 8 1 0.006986705 0.001514857 -0.000391976 + 9 6 0.000506589 0.004692852 -0.001793867 + 10 1 -0.001371505 -0.000668467 0.002563912 + 11 1 0.000856648 -0.003372484 -0.001871919 + 12 1 -0.000716711 -0.000106893 -0.000192172 + 13 1 0.000515785 0.001637382 -0.001323604 + 14 1 -0.000562547 -0.000001410 -0.000010517 + 15 53 -0.001485040 0.001225507 -0.001285075 + 16 35 -0.000001483 -0.000020508 0.000035091 + 17 28 0.000041662 0.000097348 -0.000072334 + 18 7 -0.000061731 0.000189531 -0.000068583 + 19 6 -0.000089359 -0.000362043 0.000119410 + 20 6 0.000306554 0.000513263 -0.000165322 + 21 6 -0.000297911 0.000259657 -0.000141238 + 22 6 0.000226886 0.000245804 0.000001103 + 23 6 -0.000087329 0.000489040 -0.000239966 + 24 6 -0.000021847 -0.000059723 0.000030620 + 25 6 0.000023065 -0.000101319 0.000054030 + 26 6 0.000070685 -0.000074539 0.000020428 + 27 6 -0.000019978 0.000088977 -0.000067341 + 28 6 0.000043438 -0.000019805 -0.000007747 + 29 7 -0.000076526 0.000094531 -0.000075698 + 30 6 0.001230976 -0.001911468 -0.001204225 + 31 1 0.000124632 -0.000102221 0.000094492 + 32 1 0.000032127 -0.001068056 0.000706674 + 33 1 -0.000719873 -0.000504221 0.000310673 + 34 1 -0.000022711 0.000121603 -0.000117517 + 35 1 0.000014822 0.000030766 -0.000028215 + 36 1 0.000071932 0.000028791 -0.000004281 + 37 6 -0.000140059 0.000037836 -0.000062078 + 38 1 0.000092140 -0.000297114 0.000065647 + 39 1 -0.000066829 0.002003215 0.000978633 + 40 1 -0.000852855 0.000342606 -0.000199531 + 41 1 0.000042290 0.000009075 0.000016248 + 42 1 0.000008527 0.000066680 -0.000004493 + 43 1 0.000130274 -0.000011226 0.000013797 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007201180 RMS 0.001479856 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 90 Step number 1 out of a maximum of 40 + Point Number: 90 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.27293 + NET REACTION COORDINATE UP TO THIS POINT = 24.66134 + # OF POINTS ALONG THE PATH = 90 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.659628 -1.099339 -2.111509 + 2 6 0 0.635736 -0.671223 -2.389731 + 3 6 0 1.706375 -1.269800 -1.730752 + 4 6 0 1.512210 -2.296869 -0.804084 + 5 6 0 0.200583 -2.693212 -0.532465 + 6 6 0 -0.886605 -2.099992 -1.168830 + 7 1 0 0.829266 0.137544 -3.119281 + 8 1 0 2.745801 -0.930472 -1.934684 + 9 6 0 2.676871 -2.971996 -0.147803 + 10 1 0 2.432587 -3.280591 0.882014 + 11 1 0 2.960266 -3.882116 -0.698563 + 12 1 0 3.560012 -2.321078 -0.108424 + 13 1 0 0.011200 -3.474274 0.200677 + 14 1 0 -1.899856 -2.419528 -0.919820 + 15 53 0 -2.266661 -0.232878 -3.134701 + 16 35 0 -2.815614 -1.955008 2.115784 + 17 28 0 -1.535856 -0.218525 1.343589 + 18 7 0 -1.709020 1.418355 0.247748 + 19 6 0 -2.866375 1.948313 -0.180759 + 20 6 0 -2.866195 3.056364 -1.033792 + 21 6 0 -1.658272 3.596125 -1.459815 + 22 6 0 -0.469359 3.033261 -1.010111 + 23 6 0 -0.531677 1.946058 -0.139695 + 24 6 0 0.656101 1.298127 0.453321 + 25 6 0 1.966816 1.710076 0.212204 + 26 6 0 3.002361 1.052758 0.864373 + 27 6 0 2.701580 0.010720 1.735407 + 28 6 0 1.369951 -0.363056 1.930341 + 29 7 0 0.380115 0.278581 1.287299 + 30 6 0 -4.126874 1.299736 0.282468 + 31 1 0 -3.817462 3.473879 -1.367920 + 32 1 0 -1.639590 4.447687 -2.140818 + 33 1 0 0.490231 3.438226 -1.327488 + 34 1 0 2.175763 2.532941 -0.470766 + 35 1 0 4.038729 1.355034 0.698739 + 36 1 0 3.490977 -0.520050 2.270007 + 37 6 0 0.979094 -1.461835 2.859607 + 38 1 0 -4.173494 1.290979 1.380993 + 39 1 0 -4.151744 0.246820 -0.026872 + 40 1 0 -5.012256 1.813551 -0.112454 + 41 1 0 0.340128 -2.194051 2.342799 + 42 1 0 0.366018 -1.063587 3.682150 + 43 1 0 1.857769 -1.965653 3.281613 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.392357 0.000000 + 3 C 2.402500 1.392415 0.000000 + 4 C 2.803626 2.434175 1.396883 0.000000 + 5 C 2.402868 2.779790 2.393616 1.396864 0.000000 + 6 C 1.393366 2.418575 2.780022 2.434361 1.392425 + 7 H 2.182268 1.106256 2.162858 3.428252 3.885877 + 8 H 3.414195 2.174087 1.112267 2.160333 3.398764 + 9 C 4.300606 3.806052 2.518940 1.497644 2.521446 + 10 H 4.825021 4.554315 3.375974 2.158177 2.706955 + 11 H 4.779529 4.309678 3.076012 2.149654 3.009474 + 12 H 4.828081 4.059283 2.678265 2.162874 3.406473 + 13 H 3.381794 3.867474 3.385814 2.156121 1.087852 + 14 H 2.168222 3.412687 3.870967 3.416231 2.153321 + 15 I 2.092900 3.028371 4.339504 4.896090 4.348812 + 16 Br 4.821872 5.818899 5.976097 5.231879 4.081129 + 17 Ni 3.671690 4.342629 4.590078 4.268808 3.557931 + 18 N 3.606397 4.101282 4.775517 5.028475 4.600033 + 19 C 4.229149 4.899623 5.802480 6.130425 5.574377 + 20 C 4.827036 5.291218 6.333234 6.919559 6.535601 + 21 C 4.844520 4.933303 5.922119 6.723788 6.623525 + 22 C 4.281082 4.104606 4.875396 5.690286 5.785280 + 23 C 3.630270 3.643580 4.228721 4.756187 4.713098 + 24 C 3.749311 3.458569 3.530935 3.903586 4.136430 + 25 C 4.493402 3.769937 3.566871 4.158740 4.802401 + 26 C 5.186286 4.377467 3.715983 4.027940 4.881947 + 27 C 5.227687 4.663638 3.826803 3.631609 4.325445 + 28 C 4.582342 4.392843 3.786683 3.352157 3.586428 + 29 N 3.812037 3.806313 3.642126 3.505491 3.489316 + 30 C 4.848553 5.805839 6.684486 6.776092 5.944294 + 31 H 5.607063 6.169030 7.290193 7.875585 7.407812 + 32 H 5.632999 5.607344 6.637266 7.563711 7.547547 + 33 H 4.746194 4.247011 4.879256 5.848906 6.189547 + 34 H 4.891312 4.039898 4.033452 4.886560 5.587291 + 35 H 5.999667 5.022423 4.269901 4.688089 5.712751 + 36 H 6.063067 5.467030 4.444434 4.064805 4.837683 + 37 C 5.246790 5.319635 4.651581 3.795278 3.691683 + 38 H 5.500767 6.418511 7.128352 7.069260 6.218332 + 39 H 4.284008 5.417182 6.286565 6.257378 5.276567 + 40 H 5.605936 6.577226 7.567427 7.742258 6.903696 + 41 H 4.694546 4.980284 4.394848 3.359646 2.921606 + 42 H 5.883852 6.090520 5.580196 4.791768 4.521729 + 43 H 6.014445 5.944161 5.062700 4.113640 4.221706 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.428563 0.000000 + 8 H 3.892131 2.493398 0.000000 + 9 C 3.808051 4.681086 2.713948 0.000000 + 10 H 4.076372 5.501331 3.681704 1.102464 0.000000 + 11 H 4.265622 5.153514 3.207209 1.100894 1.771581 + 12 H 4.576652 4.750480 2.435560 1.097808 1.781213 + 13 H 2.137815 4.973589 4.302178 2.734872 2.522864 + 14 H 1.091231 4.338704 4.982907 4.674148 4.770545 + 15 I 3.042256 3.118047 5.201101 6.392405 6.892422 + 16 Br 3.811926 6.713407 6.955954 6.027062 5.551843 + 17 Ni 3.205260 5.063379 5.439350 5.249088 5.033670 + 18 N 3.880957 4.406842 5.488663 6.218335 6.295657 + 19 C 4.613518 5.056833 6.546768 7.412024 7.519968 + 20 C 5.524945 5.150263 6.942691 8.237214 8.479646 + 21 C 5.755510 4.572030 6.333360 7.978412 8.337177 + 22 C 5.152628 3.810539 5.186836 6.834139 7.201816 + 23 C 4.189942 3.741767 4.715747 5.872146 6.094965 + 24 C 4.069217 3.760375 3.877636 4.762228 4.929943 + 25 C 4.956399 3.855602 3.491194 4.749272 5.056910 + 26 C 5.403500 4.629196 3.440021 4.162823 4.370683 + 27 C 5.075901 5.204771 3.789111 3.527561 3.410772 + 28 C 4.208783 5.103100 4.141659 3.582358 3.277224 + 29 N 3.646198 4.431656 4.176057 4.230941 4.128511 + 30 C 4.915664 6.122574 7.557992 8.045108 8.022803 + 31 H 6.300603 5.982514 7.924389 9.231162 9.473551 + 32 H 6.662120 5.062605 6.942531 8.812244 9.243723 + 33 H 5.709003 3.770938 4.953968 6.874882 7.334653 + 34 H 5.597273 3.816492 3.803055 5.537125 5.974373 + 35 H 6.299519 5.134220 3.718887 4.614595 4.909410 + 36 H 5.786626 6.046615 4.289890 3.538448 3.266084 + 37 C 4.485129 6.190926 5.137005 3.769290 3.054733 + 38 H 5.366928 6.827188 7.987815 8.212044 8.049132 + 39 H 4.180039 5.863906 7.252715 7.550191 7.524766 + 40 H 5.783835 6.780368 8.428382 9.056787 9.075513 + 41 H 3.720921 5.959019 5.067618 3.502665 2.773598 + 42 H 5.116171 6.922195 6.101631 4.863189 4.126327 + 43 H 5.230303 6.815622 5.391655 3.666680 2.795989 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773358 0.000000 + 13 H 3.109977 3.744258 0.000000 + 14 H 5.080247 5.520708 2.453598 0.000000 + 15 I 6.824403 6.889779 5.178807 3.133956 0.000000 + 16 Br 6.707837 6.762375 3.737202 3.204572 5.552898 + 17 Ni 6.148772 5.700609 3.781472 3.178038 4.537550 + 18 N 7.126902 6.470929 5.186443 4.016090 3.805062 + 19 C 8.259041 7.715658 6.150640 4.534137 3.720621 + 20 C 9.066561 8.430263 7.242413 5.561671 3.948717 + 21 C 8.822386 8.004377 7.452175 6.044670 4.223345 + 22 C 7.725402 6.761496 6.636638 5.638030 4.290902 + 23 C 6.817156 5.911966 5.458073 4.640996 4.089987 + 24 C 5.785407 4.674067 4.822399 4.715865 4.874465 + 25 C 5.752308 4.346410 5.540943 5.769424 5.735780 + 26 C 5.176633 3.555289 5.466403 6.266725 6.738549 + 27 C 4.598402 3.094172 4.662480 5.842050 6.961372 + 28 C 4.671619 3.575861 3.810199 4.800431 6.236710 + 29 N 5.283203 4.337974 3.924381 4.165265 5.178909 + 30 C 8.834113 8.505957 6.318347 4.498669 4.181667 + 31 H 10.024784 9.465463 8.086778 6.213714 4.389367 + 32 H 9.624157 8.773977 8.424083 6.979771 4.825837 + 33 H 7.751389 6.639221 7.095591 6.339715 4.933911 + 34 H 6.466862 5.060528 6.420499 6.429562 5.872089 + 35 H 5.526597 3.794006 6.308033 7.220377 7.548157 + 36 H 4.516365 2.984192 5.011827 6.545540 7.902134 + 37 C 4.737444 4.025996 3.472267 4.846607 6.926542 + 38 H 9.054060 8.664435 6.450771 4.922502 5.133190 + 39 H 8.251058 8.128464 5.588239 3.602466 3.666367 + 40 H 9.815562 9.517298 7.300292 5.315809 4.567290 + 41 H 4.354833 4.048739 2.517111 3.963969 6.375308 + 42 H 5.819354 5.113837 4.249466 5.305741 7.354627 + 43 H 4.553035 3.810027 3.895885 5.654890 7.821925 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.291165 0.000000 + 18 N 4.011694 1.977431 0.000000 + 19 C 4.529084 2.964642 1.343110 0.000000 + 20 C 5.919142 4.259888 2.380015 1.398372 0.000000 + 21 C 6.703688 4.735570 2.767856 2.410557 1.389934 + 22 C 6.337110 4.153485 2.393092 2.758736 2.397065 + 23 C 5.051917 2.809614 1.347115 2.335060 2.735355 + 24 C 5.039789 2.810247 2.377080 3.637669 4.208262 + 25 C 6.318868 4.155508 3.687565 4.854988 5.169429 + 26 C 6.667947 4.737217 4.765606 6.027966 6.485169 + 27 C 5.869259 4.261682 4.862916 6.199038 6.924199 + 28 C 4.481925 2.967976 3.935049 5.267412 6.198666 + 29 N 3.985974 1.980209 2.596967 3.934831 4.862312 + 30 C 3.959016 3.185038 2.421011 1.491338 2.531322 + 31 H 6.527841 5.117798 3.358733 2.154361 1.091269 + 32 H 7.777930 5.824551 3.858356 3.404953 2.160057 + 33 H 7.202201 4.960999 3.376085 3.847289 3.390823 + 34 H 7.193453 4.963725 4.104887 5.084196 5.100226 + 35 H 7.742507 5.828201 5.765763 6.986127 7.319438 + 36 H 6.469619 5.120372 5.906514 7.246722 8.007463 + 37 C 3.898243 3.188903 4.726866 5.971647 7.096403 + 38 H 3.594466 3.039266 2.715530 2.140027 3.264476 + 39 H 3.350264 2.989578 2.723015 2.137973 3.249624 + 40 H 4.898196 4.281910 3.346236 2.151194 2.645567 + 41 H 3.172913 2.901799 4.651637 5.814566 7.017744 + 42 H 3.656626 3.130515 4.718150 5.868728 7.047078 + 43 H 4.816614 4.280780 5.777355 7.044479 8.133831 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390167 0.000000 + 23 C 2.394714 1.394101 0.000000 + 24 C 3.781165 2.533571 1.477260 0.000000 + 25 C 4.415212 3.029822 2.534164 1.394924 0.000000 + 26 C 5.795866 4.414626 3.780947 2.394599 1.389152 + 27 C 6.486361 5.169959 4.208977 2.735899 2.397464 + 28 C 6.028135 4.854307 3.637753 2.334674 2.757920 + 29 N 4.765266 3.686185 2.376585 1.345794 2.392201 + 30 C 3.795122 4.248915 3.677145 4.786025 6.107894 + 31 H 2.164599 3.395874 3.826115 5.297507 6.250253 + 32 H 1.090537 2.156047 3.389707 4.681824 5.102685 + 33 H 2.158358 1.088825 2.163727 2.789053 2.745443 + 34 H 4.099805 2.745520 2.790030 2.165197 1.089594 + 35 H 6.491354 5.104849 4.684111 3.391997 2.157683 + 36 H 7.574248 6.250556 5.298121 3.826570 3.395744 + 37 C 7.155143 6.105622 4.784556 3.675858 4.247982 + 38 H 4.439620 4.740627 4.000556 4.917887 6.264592 + 39 H 4.414586 4.721331 4.000628 4.944815 6.295637 + 40 H 4.030157 4.788674 4.482621 5.719793 6.987386 + 41 H 7.209689 6.262752 4.905438 3.983123 4.735795 + 42 H 7.228449 6.284850 4.946748 4.010883 4.721894 + 43 H 8.110306 6.987386 5.719814 4.482801 4.790005 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391048 0.000000 + 28 C 2.409477 1.396762 0.000000 + 29 N 2.766657 2.379443 1.343494 0.000000 + 30 C 7.157206 7.099322 5.974566 4.729206 0.000000 + 31 H 7.573304 8.007622 7.246368 5.905910 2.747074 + 32 H 6.488792 7.318302 6.983905 5.763041 4.687055 + 33 H 4.099451 5.100900 5.083021 4.102754 5.336924 + 34 H 2.157963 3.391944 3.847266 3.375986 6.466172 + 35 H 1.092183 2.160979 3.404564 3.858836 8.176394 + 36 H 2.165243 1.091174 2.153780 3.358718 8.080444 + 37 C 3.794436 2.529664 1.491180 2.420739 6.351285 + 38 H 7.198371 7.002236 5.810972 4.665735 1.099549 + 39 H 7.254313 7.080213 5.889970 4.718665 1.097698 + 40 H 8.109691 8.134375 7.045793 5.778677 1.097211 + 41 H 4.451404 3.287308 2.140841 2.688789 6.033706 + 42 H 4.401033 3.224716 2.137161 2.745346 6.109763 + 43 H 4.032859 2.647418 2.152259 3.346242 7.448058 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.507747 0.000000 + 33 H 4.308031 2.493323 0.000000 + 34 H 6.132617 4.583911 2.096313 0.000000 + 35 H 8.395256 7.061933 4.586624 2.495166 0.000000 + 36 H 9.088413 8.393837 6.133057 4.308408 2.506961 + 37 C 8.077141 8.172160 6.463849 5.336819 4.686733 + 38 H 3.528220 5.365503 5.804901 6.729379 8.240764 + 39 H 3.510565 5.331694 5.781402 6.742457 8.296897 + 40 H 2.400087 4.735801 5.864576 7.232809 9.098825 + 41 H 7.948611 8.254379 6.724290 5.799152 5.383177 + 42 H 7.974542 8.264597 6.736336 5.784195 5.314064 + 43 H 9.133176 9.097538 7.232971 5.866756 4.738648 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.746660 0.000000 + 38 H 7.925546 6.026064 0.000000 + 39 H 8.017164 6.129989 1.752947 0.000000 + 40 H 9.133826 7.446985 1.790807 1.789539 0.000000 + 41 H 3.568673 1.100686 5.783017 5.634723 7.123002 + 42 H 3.472023 1.100473 5.607716 5.990341 7.183508 + 43 H 2.404263 1.097265 7.112955 7.208006 8.543964 + 41 42 43 + 41 H 0.000000 + 42 H 1.752849 0.000000 + 43 H 1.799103 1.788707 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1722444 0.1361124 0.1208877 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.6512017770 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3606.5789534164 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24499 LenP2D= 63707. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.23D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.008626 0.009016 -0.006204 + Rot= 0.999999 -0.001434 0.000530 0.000146 Ang= -0.18 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25921713 A.U. after 22 cycles + NFock= 22 Conv=0.50D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7800 S= 0.5149 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7800, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24499 LenP2D= 63707. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.002120720 0.002047746 -0.002384797 + 2 6 0.005397751 0.008222423 -0.006417976 + 3 6 0.012730652 0.003944195 -0.001480388 + 4 6 0.000290485 -0.000049853 -0.000045293 + 5 6 -0.000225722 0.001446206 -0.001362431 + 6 6 -0.002144967 -0.000314671 -0.000051379 + 7 1 -0.003274443 -0.007207840 0.005961934 + 8 1 -0.012015652 -0.002482753 0.000613969 + 9 6 -0.000939677 -0.001625406 0.003634407 + 10 1 0.000533944 0.000205897 -0.001506750 + 11 1 0.000490918 -0.001069446 -0.000500403 + 12 1 0.000504117 0.000913886 -0.000465407 + 13 1 -0.001271224 -0.002667265 0.002437968 + 14 1 0.000319172 -0.000081127 0.000078724 + 15 53 0.001772164 -0.001346856 0.001463264 + 16 35 -0.000039187 -0.000046065 0.000057181 + 17 28 0.000002140 0.000154044 -0.000037876 + 18 7 0.000112584 -0.000087094 -0.000079032 + 19 6 -0.000063690 0.000506467 -0.000483333 + 20 6 -0.000221104 -0.000608341 0.000377287 + 21 6 0.000140764 -0.000943335 0.000542829 + 22 6 -0.000401385 -0.000485572 0.000349605 + 23 6 0.000039411 -0.000205158 0.000049623 + 24 6 -0.000134396 0.000044941 0.000022991 + 25 6 -0.000011265 0.000026638 -0.000016054 + 26 6 -0.000006612 0.000017734 -0.000052876 + 27 6 0.000008778 0.000021459 -0.000050243 + 28 6 -0.000015726 0.000215460 -0.000166872 + 29 7 -0.000053525 0.000129054 -0.000079350 + 30 6 -0.000093113 0.002157581 0.000543501 + 31 1 0.000174461 0.000007341 0.000002350 + 32 1 -0.000183859 0.000871032 -0.000529690 + 33 1 0.000496950 0.000315269 -0.000152029 + 34 1 -0.000021289 0.000032194 -0.000008143 + 35 1 -0.000005627 -0.000004756 -0.000056624 + 36 1 0.000016730 0.000027122 -0.000023266 + 37 6 -0.000029675 -0.000108035 -0.000242891 + 38 1 -0.000017685 0.000089719 0.000824078 + 39 1 0.000290715 -0.002184066 -0.001043488 + 40 1 -0.000063848 0.000079025 -0.000121191 + 41 1 0.000043257 0.000041599 0.000062881 + 42 1 -0.000220910 0.000073947 0.000305879 + 43 1 0.000210307 -0.000073341 0.000029307 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012730652 RMS 0.002245750 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 91 Step number 1 out of a maximum of 40 + Point Number: 91 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26681 + NET REACTION COORDINATE UP TO THIS POINT = 24.92814 + # OF POINTS ALONG THE PATH = 91 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.640872 -1.083446 -2.122493 + 2 6 0 0.668626 -0.662208 -2.382674 + 3 6 0 1.731143 -1.271461 -1.715066 + 4 6 0 1.513369 -2.306675 -0.793145 + 5 6 0 0.189166 -2.694115 -0.535736 + 6 6 0 -0.890078 -2.090049 -1.182983 + 7 1 0 0.840760 0.122373 -3.103547 + 8 1 0 2.732006 -0.936790 -1.934681 + 9 6 0 2.667040 -2.996201 -0.129348 + 10 1 0 2.414223 -3.289244 0.902171 + 11 1 0 2.936346 -3.927179 -0.671505 + 12 1 0 3.554065 -2.350692 -0.108328 + 13 1 0 -0.025107 -3.482297 0.200139 + 14 1 0 -1.908777 -2.404994 -0.942895 + 15 53 0 -2.233081 -0.213618 -3.145210 + 16 35 0 -2.806279 -1.958965 2.115943 + 17 28 0 -1.532232 -0.218590 1.340588 + 18 7 0 -1.711250 1.417834 0.247375 + 19 6 0 -2.870357 1.946561 -0.178592 + 20 6 0 -2.873235 3.056334 -1.026697 + 21 6 0 -1.667036 3.599439 -1.451247 + 22 6 0 -0.476668 3.039344 -1.004093 + 23 6 0 -0.535808 1.949998 -0.138184 + 24 6 0 0.654821 1.304747 0.450454 + 25 6 0 1.964170 1.719542 0.205549 + 26 6 0 3.003117 1.062913 0.853255 + 27 6 0 2.706459 0.019745 1.724276 + 28 6 0 1.375857 -0.356199 1.923000 + 29 7 0 0.382855 0.283764 1.283296 + 30 6 0 -4.127888 1.291445 0.282668 + 31 1 0 -3.824278 3.474321 -1.358699 + 32 1 0 -1.652531 4.454977 -2.128885 + 33 1 0 0.481980 3.448277 -1.319780 + 34 1 0 2.169270 2.544080 -0.476902 + 35 1 0 4.038563 1.366920 0.684780 + 36 1 0 3.498625 -0.509494 2.256560 + 37 6 0 0.989265 -1.455696 2.853554 + 38 1 0 -4.170499 1.268156 1.383821 + 39 1 0 -4.145990 0.237684 -0.040620 + 40 1 0 -5.018119 1.805023 -0.105643 + 41 1 0 0.353372 -2.191238 2.337718 + 42 1 0 0.373989 -1.058963 3.676064 + 43 1 0 1.870999 -1.955363 3.275742 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.399972 0.000000 + 3 C 2.414084 1.394930 0.000000 + 4 C 2.811443 2.438127 1.403222 0.000000 + 5 C 2.408530 2.787420 2.406753 1.403525 0.000000 + 6 C 1.399297 2.430545 2.797141 2.444475 1.395919 + 7 H 2.147487 1.079285 2.159499 3.419157 3.866631 + 8 H 3.381285 2.129232 1.077944 2.159807 3.392827 + 9 C 4.309703 3.810335 2.522921 1.499009 2.529084 + 10 H 4.831950 4.553968 3.374607 2.156635 2.715260 + 11 H 4.794651 4.327897 3.097479 2.160022 3.014280 + 12 H 4.822890 4.043437 2.658833 2.152987 3.409276 + 13 H 3.395331 3.886527 3.411777 2.176145 1.099389 + 14 H 2.178423 3.428305 3.889751 3.426831 2.156556 + 15 I 2.082710 3.033578 4.345045 4.893770 4.339297 + 16 Br 4.839407 5.830446 5.978084 5.219488 4.067497 + 17 Ni 3.679054 4.347787 4.592949 4.264810 3.551342 + 18 N 3.608100 4.111878 4.788898 5.035158 4.597060 + 19 C 4.234418 4.918135 5.821531 6.138790 5.569928 + 20 C 4.829285 5.311403 6.356411 6.932439 6.533529 + 21 C 4.840764 4.948182 5.944988 6.740197 6.625139 + 22 C 4.274948 4.112623 4.895196 5.708297 5.790962 + 23 C 3.626335 3.648564 4.243044 4.769420 4.717141 + 24 C 3.741971 3.449016 3.533383 3.914845 4.144913 + 25 C 4.479148 3.748341 3.562185 4.172654 4.814614 + 26 C 5.171131 4.347082 3.696416 4.035357 4.895189 + 27 C 5.217210 4.635175 3.800990 3.629477 4.336986 + 28 C 4.578438 4.374087 3.768216 3.346746 3.594366 + 29 N 3.810076 3.796822 3.636864 3.507141 3.494875 + 30 C 4.856356 5.824719 6.699826 6.776992 5.932236 + 31 H 5.611657 6.192381 7.315200 7.888615 7.405039 + 32 H 5.630065 5.624745 6.664277 7.584660 7.552449 + 33 H 4.737262 4.249784 4.898222 5.870313 6.199148 + 34 H 4.874815 4.020471 4.035265 4.905104 5.600265 + 35 H 5.981822 4.988297 4.247882 4.696400 5.727087 + 36 H 6.053178 5.436424 4.413434 4.058547 4.849949 + 37 C 5.249473 5.305706 4.632128 3.781172 3.696096 + 38 H 5.502958 6.428835 7.133171 7.058679 6.196044 + 39 H 4.285492 5.429140 6.294600 6.250472 5.256821 + 40 H 5.618828 6.603875 7.589962 7.748487 6.895145 + 41 H 4.702043 4.971863 4.378276 3.340842 2.921743 + 42 H 5.886748 6.078859 5.563389 4.777949 4.521850 + 43 H 6.017531 5.927530 5.039389 4.099654 4.231037 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.402819 0.000000 + 8 H 3.874861 2.462699 0.000000 + 9 C 3.818945 4.680455 2.739456 0.000000 + 10 H 4.087094 5.491875 3.699020 1.101736 0.000000 + 11 H 4.275299 5.167706 3.252660 1.110486 1.776521 + 12 H 4.579653 4.738081 2.451625 1.097241 1.789197 + 13 H 2.144657 4.965653 4.317260 2.755450 2.545673 + 14 H 1.092969 4.314621 4.967508 4.685028 4.782729 + 15 I 3.029024 3.092430 5.161438 6.391351 6.887539 + 16 Br 3.817319 6.698951 6.937219 6.006198 5.522366 + 17 Ni 3.206733 5.049523 5.424660 5.244971 5.019526 + 18 N 3.876273 4.406773 5.481619 6.228567 6.293240 + 19 C 4.607009 5.065117 6.540951 7.422674 7.517213 + 20 C 5.517481 5.168674 6.941772 8.254275 8.481987 + 21 C 5.748557 4.594467 6.337401 8.002131 8.345610 + 22 C 5.149134 3.827798 5.193382 6.861186 7.214022 + 23 C 4.187970 3.745468 4.715884 5.892639 6.102022 + 24 C 4.071789 3.750134 3.876604 4.783655 4.940071 + 25 C 4.958602 3.842280 3.496607 4.779584 5.076984 + 26 C 5.407809 4.606158 3.441642 4.189852 4.392090 + 27 C 5.083154 5.176798 3.782007 3.540255 3.422085 + 28 C 4.217561 5.077552 4.130124 3.584536 3.274607 + 29 N 3.652106 4.413628 4.166970 4.239249 4.127723 + 30 C 4.905716 6.125410 7.545848 8.045167 8.010351 + 31 H 6.293061 6.003552 7.923037 9.247495 9.475032 + 32 H 6.656834 5.092929 6.952197 8.841770 9.257362 + 33 H 5.707391 3.791066 4.966843 6.908177 7.352878 + 34 H 5.597617 3.811676 3.815528 5.573445 5.999126 + 35 H 6.303227 5.111386 3.725017 4.645504 4.936152 + 36 H 5.795630 6.016166 4.282148 3.545110 3.276783 + 37 C 4.497551 6.164366 5.121875 3.753104 3.033200 + 38 H 5.350438 6.823636 7.969870 8.199168 8.022497 + 39 H 4.162247 5.853418 7.230055 7.542100 7.507628 + 40 H 5.776934 6.793026 8.421838 9.061676 9.066805 + 41 H 3.735203 5.932766 5.048261 3.476700 2.741080 + 42 H 5.125557 6.897576 6.087333 4.846868 4.102583 + 43 H 5.246133 6.787761 5.378414 3.648516 2.776360 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.784393 0.000000 + 13 H 3.118957 3.766451 0.000000 + 14 H 5.085855 5.526490 2.452615 0.000000 + 15 I 6.828816 6.876103 5.172114 3.123699 0.000000 + 16 Br 6.679931 6.749430 3.704829 3.218841 5.572659 + 17 Ni 6.145759 5.702248 3.771450 3.183779 4.540220 + 18 N 7.142385 6.484740 5.182334 4.008713 3.800470 + 19 C 8.274152 7.729457 6.140959 4.521596 3.724690 + 20 C 9.091032 8.449231 7.236757 5.546468 3.948478 + 21 C 8.857150 8.029158 7.454797 6.030762 4.210620 + 22 C 7.764774 6.789822 6.647246 5.629876 4.272134 + 23 C 6.847007 5.934971 5.466727 4.636654 4.074822 + 24 C 5.816976 4.698945 4.841565 4.719707 4.855328 + 25 C 5.796535 4.380992 5.569235 5.773252 5.708030 + 26 C 5.218273 3.588994 5.500512 6.275288 6.710814 + 27 C 4.622859 3.113814 4.695609 5.856070 6.940130 + 28 C 4.681718 3.584534 3.834506 4.816610 6.223464 + 29 N 5.298453 4.351269 3.939908 4.175754 5.167414 + 30 C 8.834472 8.510607 6.295096 4.482201 4.195934 + 31 H 10.047910 9.483361 8.078255 6.197450 4.395956 + 32 H 9.666556 8.803887 8.430491 6.966452 4.813079 + 33 H 7.800098 6.673332 7.113378 6.333920 4.910521 + 34 H 6.519469 5.100225 6.449101 6.429694 5.839988 + 35 H 5.575113 3.832023 6.345329 7.228245 7.516677 + 36 H 4.535449 2.997629 5.048081 6.562731 7.881568 + 37 C 4.724976 4.018950 3.489509 4.869583 6.921809 + 38 H 9.040085 8.659761 6.414996 4.901125 5.144061 + 39 H 8.240364 8.123738 5.556789 3.578124 3.674422 + 40 H 9.820991 9.526400 7.278696 5.300306 4.590241 + 41 H 4.329050 4.031501 2.525732 3.990668 6.376772 + 42 H 5.804627 5.109115 4.256040 5.325185 7.351272 + 43 H 4.539139 3.800122 3.922509 5.682057 7.817018 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.292003 0.000000 + 18 N 4.011659 1.976119 0.000000 + 19 C 4.530136 2.964180 1.343328 0.000000 + 20 C 5.918944 4.257635 2.378687 1.396741 0.000000 + 21 C 6.702133 4.731793 2.765262 2.408244 1.389288 + 22 C 6.335993 4.150407 2.391581 2.757784 2.396734 + 23 C 5.051348 2.807561 1.346669 2.334901 2.734411 + 24 C 5.040326 2.809999 2.377461 3.637926 4.206805 + 25 C 6.319668 4.155658 3.688019 4.855075 5.167778 + 26 C 6.668974 4.738052 4.766373 6.028535 6.483785 + 27 C 5.870177 4.262689 4.863336 6.199548 6.922551 + 28 C 4.482895 2.969027 3.935116 5.267801 6.196844 + 29 N 3.986692 1.980707 2.597022 3.935149 4.860590 + 30 C 3.958877 3.183839 2.420199 1.491082 2.530500 + 31 H 6.529169 5.116367 3.357603 2.153292 1.090606 + 32 H 7.777426 5.821851 3.856721 3.402777 2.158967 + 33 H 7.201049 4.957874 3.374749 3.846508 3.390720 + 34 H 7.194189 4.963541 4.105051 5.083686 5.098190 + 35 H 7.743488 5.829038 5.766651 6.986742 7.318212 + 36 H 6.470901 5.121832 5.907133 7.247490 8.005967 + 37 C 3.899167 3.190211 4.726746 5.972097 7.094623 + 38 H 3.579303 3.028652 2.713268 2.142834 3.269721 + 39 H 3.357210 2.991263 2.720966 2.136946 3.246082 + 40 H 4.898498 4.282289 3.348122 2.153656 2.648518 + 41 H 3.175930 2.905360 4.653773 5.817700 7.019067 + 42 H 3.654871 3.129593 4.715788 5.866628 7.042450 + 43 H 4.818929 4.282894 5.777713 7.045416 8.132394 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389471 0.000000 + 23 C 2.392586 1.392828 0.000000 + 24 C 3.777975 2.530770 1.476631 0.000000 + 25 C 4.411875 3.027011 2.533999 1.395144 0.000000 + 26 C 5.792670 4.411907 3.780722 2.394834 1.389279 + 27 C 6.482716 5.166649 4.207960 2.735520 2.397256 + 28 C 6.024268 4.850714 3.636136 2.333886 2.757617 + 29 N 4.761668 3.682954 2.375054 1.345362 2.392395 + 30 C 3.793296 4.247625 3.676119 4.785670 6.107568 + 31 H 2.162849 3.394326 3.824559 5.295509 6.247579 + 32 H 1.091489 2.156810 3.388936 4.679830 5.100266 + 33 H 2.158333 1.088985 2.162615 2.785377 2.740810 + 34 H 4.096386 2.743028 2.790181 2.165524 1.089802 + 35 H 6.488498 5.102607 4.684241 3.392416 2.158034 + 36 H 7.570682 6.247324 5.297221 3.826319 3.395556 + 37 C 7.151338 6.102113 4.782791 3.675158 4.247883 + 38 H 4.442952 4.741691 3.999048 4.914898 6.263085 + 39 H 4.408683 4.716090 3.996868 4.942425 6.292103 + 40 H 4.032411 4.791194 4.484773 5.722042 6.989743 + 41 H 7.209040 6.262241 4.906177 3.984288 4.736562 + 42 H 7.221898 6.278822 4.942677 4.008809 4.721572 + 43 H 8.106660 6.983954 5.718343 4.482149 4.789540 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391000 0.000000 + 28 C 2.409607 1.396899 0.000000 + 29 N 2.767270 2.379770 1.343438 0.000000 + 30 C 7.157446 7.099560 5.974665 4.729004 0.000000 + 31 H 7.571060 8.005582 7.244572 5.904215 2.747947 + 32 H 6.486472 7.315663 6.981140 5.760625 4.685181 + 33 H 4.094897 5.096019 5.078255 4.098777 5.335789 + 34 H 2.158350 3.392053 3.847161 3.376182 6.465311 + 35 H 1.092224 2.161003 3.404751 3.859488 8.176693 + 36 H 2.165007 1.091306 2.154277 3.359245 8.081048 + 37 C 3.794757 2.530010 1.491402 2.420571 6.351495 + 38 H 7.196137 6.997642 5.804421 4.659632 1.102223 + 39 H 7.251879 7.079436 5.890611 4.718614 1.102386 + 40 H 8.112363 8.136640 7.047637 5.780475 1.098662 + 41 H 4.451323 3.286606 2.141223 2.690411 6.036059 + 42 H 4.402604 3.226996 2.137955 2.743781 6.107900 + 43 H 4.032384 2.646902 2.152302 3.346356 7.448952 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.504268 0.000000 + 33 H 4.306513 2.494841 0.000000 + 34 H 6.129073 4.581129 2.091642 0.000000 + 35 H 8.392926 7.059841 4.582531 2.495890 0.000000 + 36 H 9.086572 8.391217 6.128157 4.308516 2.506582 + 37 C 8.075787 8.169446 6.459335 5.336905 4.687106 + 38 H 3.536728 5.369832 5.805855 6.729261 8.239364 + 39 H 3.509508 5.325763 5.776008 6.737383 8.293871 + 40 H 2.404571 4.737399 5.867325 7.234819 9.101658 + 41 H 7.950775 8.255082 6.722943 5.800243 5.382688 + 42 H 7.970254 8.258799 6.729438 5.783777 5.316182 + 43 H 9.132123 9.094928 7.228244 5.866540 4.738036 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747470 0.000000 + 38 H 7.920681 6.016864 0.000000 + 39 H 8.017198 6.133076 1.758267 0.000000 + 40 H 9.136297 7.448342 1.795881 1.794822 0.000000 + 41 H 3.567558 1.100668 5.774317 5.639186 7.126923 + 42 H 3.475667 1.101128 5.596627 5.993767 7.181820 + 43 H 2.403838 1.097890 7.104233 7.211925 8.546005 + 41 42 43 + 41 H 0.000000 + 42 H 1.753180 0.000000 + 43 H 1.799644 1.790203 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1722096 0.1361832 0.1209030 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.6278622638 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3606.5555876503 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24499 LenP2D= 63704. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.32D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.015328 0.008531 0.001051 + Rot= 0.999998 -0.001026 0.001346 -0.000374 Ang= -0.20 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7800 S= 0.5149 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25929009 A.U. after 21 cycles + NFock= 21 Conv=0.82D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5149 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7801, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24499 LenP2D= 63704. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.003471769 -0.002275182 0.002941649 + 2 6 -0.007000196 -0.008712960 0.006879955 + 3 6 -0.013844869 -0.003801175 0.001416705 + 4 6 -0.002592476 0.001410807 -0.002109219 + 5 6 0.000560505 -0.000491698 0.000776768 + 6 6 0.002373357 0.001846024 -0.001201772 + 7 1 0.002985717 0.006460136 -0.005436915 + 8 1 0.010860307 0.002404019 -0.000779274 + 9 6 -0.001389939 -0.005232902 -0.000704830 + 10 1 0.001212603 0.000485242 -0.000856945 + 11 1 -0.000836678 0.004282502 0.002176605 + 12 1 0.001435640 -0.000091850 0.000609607 + 13 1 0.001334177 0.002817342 -0.002750463 + 14 1 0.001360233 0.000526168 -0.000520968 + 15 53 0.000065756 0.000328572 -0.000442653 + 16 35 0.000032667 0.000021205 0.000001671 + 17 28 -0.000048987 -0.000132274 0.000101995 + 18 7 -0.000010463 -0.000204971 0.000165465 + 19 6 -0.000091580 -0.000294488 0.000450607 + 20 6 -0.000273532 -0.000070270 -0.000059957 + 21 6 0.000159737 0.000513655 -0.000348729 + 22 6 0.000032564 0.000241184 -0.000285570 + 23 6 0.000206079 -0.000524091 0.000183148 + 24 6 0.000079710 -0.000024517 -0.000028675 + 25 6 -0.000007213 0.000062677 0.000007617 + 26 6 -0.000180926 0.000147718 -0.000087171 + 27 6 0.000016938 -0.000049113 0.000066437 + 28 6 -0.000058461 0.000004248 0.000036736 + 29 7 0.000129411 -0.000075767 0.000141393 + 30 6 -0.000646030 -0.000682270 0.000833468 + 31 1 -0.000281426 0.000086750 -0.000105767 + 32 1 -0.000026721 0.000332057 -0.000180505 + 33 1 0.000323293 0.000320464 -0.000168193 + 34 1 -0.000026181 -0.000107884 0.000080269 + 35 1 -0.000043713 -0.000004309 -0.000066053 + 36 1 -0.000093350 0.000001860 -0.000071654 + 37 6 0.000193721 -0.000042882 0.000132289 + 38 1 -0.000023313 0.000183329 -0.000991708 + 39 1 -0.000067793 0.000641621 -0.000034456 + 40 1 0.000774941 -0.000353128 0.000282176 + 41 1 0.000046887 0.000041576 0.000012515 + 42 1 0.000070806 -0.000066371 -0.000004228 + 43 1 -0.000182972 0.000078948 -0.000061371 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013844869 RMS 0.002362559 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 92 Step number 1 out of a maximum of 40 + Point Number: 92 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26139 + NET REACTION COORDINATE UP TO THIS POINT = 25.18954 + # OF POINTS ALONG THE PATH = 92 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.632703 -1.080399 -2.121539 + 2 6 0 0.669217 -0.669034 -2.379424 + 3 6 0 1.722787 -1.284228 -1.711714 + 4 6 0 1.500394 -2.315753 -0.794155 + 5 6 0 0.180370 -2.691008 -0.540144 + 6 6 0 -0.887237 -2.079307 -1.188701 + 7 1 0 0.874555 0.133033 -3.102076 + 8 1 0 2.756674 -0.955297 -1.909132 + 9 6 0 2.641794 -3.027194 -0.110449 + 10 1 0 2.393828 -3.314679 0.916929 + 11 1 0 2.913433 -3.944726 -0.647825 + 12 1 0 3.546629 -2.395004 -0.081534 + 13 1 0 -0.036785 -3.474855 0.188124 + 14 1 0 -1.903403 -2.390130 -0.955993 + 15 53 0 -2.210154 -0.199478 -3.155357 + 16 35 0 -2.795953 -1.963232 2.116432 + 17 28 0 -1.527390 -0.219852 1.338443 + 18 7 0 -1.711184 1.415494 0.245110 + 19 6 0 -2.873032 1.942610 -0.175985 + 20 6 0 -2.881557 3.055695 -1.019889 + 21 6 0 -1.677511 3.608425 -1.442851 + 22 6 0 -0.483862 3.049809 -1.000481 + 23 6 0 -0.538158 1.953279 -0.140562 + 24 6 0 0.654259 1.310892 0.445821 + 25 6 0 1.961657 1.729549 0.198328 + 26 6 0 3.003590 1.073996 0.841794 + 27 6 0 2.711597 0.029486 1.712934 + 28 6 0 1.382194 -0.348407 1.916409 + 29 7 0 0.386277 0.289377 1.279316 + 30 6 0 -4.127573 1.279618 0.282988 + 31 1 0 -3.834526 3.472929 -1.348639 + 32 1 0 -1.669181 4.472730 -2.113198 + 33 1 0 0.473663 3.469443 -1.312570 + 34 1 0 2.162891 2.555223 -0.483642 + 35 1 0 4.037980 1.379192 0.668851 + 36 1 0 3.506172 -0.499684 2.241504 + 37 6 0 1.001077 -1.449679 2.847733 + 38 1 0 -4.170975 1.249454 1.381495 + 39 1 0 -4.141174 0.228903 -0.056205 + 40 1 0 -5.016287 1.793846 -0.102337 + 41 1 0 0.368134 -2.187686 2.331999 + 42 1 0 0.384190 -1.057117 3.671773 + 43 1 0 1.885283 -1.946235 3.268417 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.389504 0.000000 + 3 C 2.399549 1.390795 0.000000 + 4 C 2.799669 2.432204 1.398362 0.000000 + 5 C 2.399158 2.776743 2.393879 1.395637 0.000000 + 6 C 1.390249 2.414382 2.778114 2.431533 1.390894 + 7 H 2.169262 1.098954 2.158989 3.422678 3.875641 + 8 H 3.398329 2.158842 1.102765 2.161540 3.394726 + 9 C 4.307763 3.821024 2.539006 1.508773 2.521164 + 10 H 4.835719 4.565048 3.388626 2.173450 2.722393 + 11 H 4.790750 4.331870 3.102861 2.161400 3.008827 + 12 H 4.832869 4.066789 2.686580 2.168223 3.410226 + 13 H 3.379805 3.868252 3.391803 2.161321 1.091763 + 14 H 2.165311 3.406861 3.865668 3.408453 2.146058 + 15 I 2.081623 3.018830 4.327681 4.880785 4.331474 + 16 Br 4.839364 5.821947 5.961104 5.201382 4.055311 + 17 Ni 3.675932 4.341588 4.582577 4.255379 3.542901 + 18 N 3.604668 4.110930 4.786421 5.031551 4.588896 + 19 C 4.235898 4.921723 5.821727 6.135359 5.561141 + 20 C 4.835106 5.322587 6.365024 6.935769 6.529176 + 21 C 4.851527 4.967993 5.964258 6.753945 6.629439 + 22 C 4.282235 4.130480 4.915183 5.724429 5.797421 + 23 C 3.624418 3.653325 4.249923 4.775720 4.716497 + 24 C 3.737095 3.449977 3.539966 3.925052 4.148723 + 25 C 4.473063 3.750788 3.576056 4.190734 4.822826 + 26 C 5.161917 4.343236 3.704333 4.052940 4.904649 + 27 C 5.207625 4.626731 3.798921 3.640419 4.345637 + 28 C 4.571722 4.366385 3.762319 3.351354 3.600946 + 29 N 3.805314 3.792754 3.634384 3.511016 3.497931 + 30 C 4.854436 5.821931 6.691701 6.764683 5.916231 + 31 H 5.619773 6.205005 7.324350 7.891620 7.400485 + 32 H 5.649035 5.654796 6.693968 7.607206 7.564026 + 33 H 4.751793 4.278249 4.931229 5.898425 6.215611 + 34 H 4.869887 4.027516 4.055026 4.925619 5.608611 + 35 H 5.970858 4.983551 4.256879 4.715119 5.736668 + 36 H 6.041825 5.424940 4.407256 4.066507 4.858027 + 37 C 5.243974 5.295536 4.619177 3.776605 3.700293 + 38 H 5.497165 6.422816 7.122072 7.043335 6.176903 + 39 H 4.276592 5.416964 6.278241 6.232746 5.237921 + 40 H 5.617319 6.601201 7.581541 7.735279 6.878287 + 41 H 4.696995 4.959281 4.359236 3.327349 2.921951 + 42 H 5.881928 6.070325 5.552059 4.772273 4.522321 + 43 H 6.011784 5.916770 5.026565 4.097459 4.238697 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.414581 0.000000 + 8 H 3.880787 2.479909 0.000000 + 9 C 3.809878 4.696807 2.746127 0.000000 + 10 H 4.089646 5.508839 3.699319 1.095280 0.000000 + 11 H 4.268187 5.177692 3.248408 1.097464 1.765050 + 12 H 4.580900 4.759688 2.457011 1.104186 1.780921 + 13 H 2.136930 4.967173 4.306979 2.732093 2.542576 + 14 H 1.087822 4.323086 4.968253 4.666862 4.777951 + 15 I 3.025162 3.103036 5.176265 6.388180 6.890910 + 16 Br 3.818452 6.715637 6.932010 5.971608 5.495365 + 17 Ni 3.202160 5.060838 5.425941 5.230923 5.013141 + 18 N 3.866309 4.419775 5.497560 6.229953 6.298969 + 19 C 4.598347 5.087336 6.564698 7.424052 7.521526 + 20 C 5.511266 5.194789 6.976278 8.266560 8.494858 + 21 C 5.747994 4.620002 6.380202 8.028893 8.371006 + 22 C 5.148395 3.843121 5.231404 6.891432 7.243222 + 23 C 4.181172 3.752282 4.737465 5.909154 6.120965 + 24 C 4.067102 3.744790 3.886074 4.804032 4.964268 + 25 C 4.954537 3.824045 3.504546 4.815032 5.113453 + 26 C 5.404143 4.579554 3.427331 4.225804 4.431470 + 27 C 5.081151 5.154587 3.753824 3.559900 3.452252 + 28 C 4.217587 5.067018 4.110022 3.587568 3.289549 + 29 N 3.650152 4.411287 4.163435 4.244813 4.141353 + 30 C 4.893672 6.147731 7.562612 8.032917 8.002382 + 31 H 6.288039 6.033647 7.960356 9.258911 9.486665 + 32 H 6.662982 5.126543 7.006662 8.879435 9.291580 + 33 H 5.714545 3.807188 5.014614 6.953573 7.394728 + 34 H 5.592786 3.792494 3.835147 5.615336 6.039096 + 35 H 6.298371 5.077407 3.706425 4.687524 4.979679 + 36 H 5.793406 5.989957 4.242300 3.559092 3.303938 + 37 C 4.500550 6.158020 5.094536 3.732471 3.024233 + 38 H 5.335681 6.841504 7.980067 8.181041 8.008980 + 39 H 4.147106 5.868906 7.239888 7.524211 7.497347 + 40 H 5.764596 6.816066 8.440452 9.049237 9.057910 + 41 H 3.739389 5.930546 5.021066 3.440909 2.715875 + 42 H 5.126949 6.895067 6.065110 4.825265 4.089548 + 43 H 5.250759 6.777027 5.343060 3.627328 2.767807 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.767275 0.000000 + 13 H 3.102157 3.752286 0.000000 + 14 H 5.070862 5.519742 2.443337 0.000000 + 15 I 6.823910 6.885440 5.160475 3.119336 0.000000 + 16 Br 6.645639 6.726502 3.690038 3.227799 5.589790 + 17 Ni 6.127060 5.700289 3.760344 3.180555 4.545418 + 18 N 7.135572 6.501631 5.169369 3.995294 3.797405 + 19 C 8.268406 7.748282 6.125830 4.507907 3.728888 + 20 C 9.095396 8.480106 7.224964 5.533342 3.950590 + 21 C 8.874623 8.073784 7.451505 6.022518 4.209099 + 22 C 7.783926 6.836323 6.647097 5.622278 4.263971 + 23 C 6.852537 5.966283 5.461140 4.625367 4.064348 + 24 C 5.824213 4.730495 4.842244 4.712142 4.842991 + 25 C 5.815433 4.427460 5.574917 5.765666 5.689672 + 26 C 5.235902 3.630619 5.510282 6.269832 6.691942 + 27 C 4.626909 3.129784 4.707340 5.854565 6.926494 + 28 C 4.674773 3.586798 3.843845 4.818140 6.216909 + 29 N 5.294149 4.364131 3.941969 4.173607 5.162050 + 30 C 8.816800 8.516402 6.272843 4.466437 4.205525 + 31 H 10.052249 9.514182 8.065742 6.185376 4.403339 + 32 H 9.695424 8.859916 8.433559 6.963680 4.817498 + 33 H 7.833535 6.734264 7.122915 6.333418 4.905071 + 34 H 6.545197 5.155693 6.453812 6.419842 5.818073 + 35 H 5.598424 3.879312 6.355831 7.221353 7.493728 + 36 H 4.535182 2.998396 5.061675 6.562109 7.867187 + 37 C 4.701201 3.994256 3.500287 4.877374 6.921857 + 38 H 9.015902 8.659327 6.390208 4.883882 5.150461 + 39 H 8.218070 8.123290 5.533853 3.560418 3.676560 + 40 H 9.803532 9.532599 7.255276 5.284358 4.600941 + 41 H 4.294775 3.996368 2.533173 4.001469 6.380566 + 42 H 5.778779 5.087070 4.261278 5.331625 7.353631 + 43 H 4.515308 3.766116 3.939445 5.691820 7.815922 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.292137 0.000000 + 18 N 4.011778 1.975732 0.000000 + 19 C 4.529538 2.963188 1.343526 0.000000 + 20 C 5.918907 4.257311 2.379128 1.396855 0.000000 + 21 C 6.705429 4.734326 2.767543 2.410221 1.390732 + 22 C 6.339676 4.153336 2.393491 2.759315 2.397781 + 23 C 5.052793 2.808653 1.346828 2.335167 2.734968 + 24 C 5.041309 2.810613 2.376246 3.636962 4.206498 + 25 C 6.320649 4.156137 3.686541 4.853836 5.167149 + 26 C 6.669644 4.738195 4.764636 6.027027 6.482896 + 27 C 5.870846 4.262795 4.861740 6.198075 6.921678 + 28 C 4.483813 2.969217 3.933647 5.266291 6.195911 + 29 N 3.987681 1.981145 2.595586 3.933723 4.859794 + 30 C 3.956110 3.181721 2.420503 1.491337 2.530710 + 31 H 6.529717 5.116631 3.358817 2.154406 1.091014 + 32 H 7.783380 5.827029 3.861357 3.406401 2.161752 + 33 H 7.208495 4.964170 3.379146 3.850119 3.393280 + 34 H 7.194925 4.963790 4.103477 5.082369 5.097498 + 35 H 7.744025 5.829120 5.764874 6.985219 7.317274 + 36 H 6.471043 5.121580 5.905447 7.245916 8.005028 + 37 C 3.900765 3.191172 4.726439 5.971533 7.094486 + 38 H 3.571019 3.024773 2.714683 2.142629 3.269823 + 39 H 3.366813 2.996379 2.720962 2.135256 3.241307 + 40 H 4.895760 4.278227 3.344783 2.149673 2.644095 + 41 H 3.179354 2.907324 4.654200 5.818460 7.020590 + 42 H 3.654236 3.130429 4.716611 5.866268 7.042160 + 43 H 4.820926 4.283869 5.777213 7.044756 8.132135 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390159 0.000000 + 23 C 2.394492 1.394556 0.000000 + 24 C 3.779271 2.531983 1.475928 0.000000 + 25 C 4.412163 3.026680 2.532583 1.394925 0.000000 + 26 C 5.792723 4.411364 3.779172 2.394217 1.389037 + 27 C 6.483213 5.166810 4.206820 2.734999 2.397218 + 28 C 6.025192 4.851626 3.635470 2.333622 2.757804 + 29 N 4.762930 3.684372 2.374701 1.345371 2.392583 + 30 C 3.795349 4.249412 3.676563 4.784706 6.106417 + 31 H 2.163320 3.395173 3.825549 5.295628 6.247257 + 32 H 1.093827 2.160515 3.393839 4.684460 5.104035 + 33 H 2.159592 1.091030 2.167058 2.789963 2.743022 + 34 H 4.096096 2.741722 2.788496 2.165232 1.089640 + 35 H 6.488113 5.101439 4.682496 3.391752 2.157605 + 36 H 7.571103 6.247378 5.296024 3.825712 3.395523 + 37 C 7.153207 6.104030 4.783228 3.675625 4.248477 + 38 H 4.445114 4.744458 4.001172 4.915499 6.264147 + 39 H 4.406086 4.714350 3.995285 4.941548 6.289775 + 40 H 4.029529 4.788213 4.481129 5.717413 6.984714 + 41 H 7.213117 6.265993 4.907393 3.984920 4.736729 + 42 H 7.223384 6.280948 4.944402 4.010882 4.724271 + 43 H 8.108255 6.985470 5.718427 4.482337 4.789850 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391095 0.000000 + 28 C 2.409762 1.396967 0.000000 + 29 N 2.767197 2.379638 1.343319 0.000000 + 30 C 7.155979 7.098015 5.972944 4.727377 0.000000 + 31 H 7.570516 8.005139 7.244123 5.903925 2.749308 + 32 H 6.489851 7.319352 6.985126 5.764938 4.688429 + 33 H 4.096338 5.098561 5.082097 4.103453 5.339711 + 34 H 2.158145 3.391957 3.847181 3.376157 6.464119 + 35 H 1.092253 2.161274 3.405026 3.859443 8.175272 + 36 H 2.165235 1.091218 2.154033 3.358894 8.079342 + 37 C 3.795100 2.530134 1.491782 2.421203 6.350593 + 38 H 7.196974 6.997711 5.803186 4.658405 1.099778 + 39 H 7.250395 7.080260 5.893393 4.720708 1.104191 + 40 H 8.107281 8.131935 7.043092 5.775820 1.096685 + 41 H 4.450271 3.284952 2.141023 2.691525 6.035895 + 42 H 4.405869 3.230260 2.139997 2.745342 6.107389 + 43 H 4.032481 2.646846 2.152691 3.346864 7.448044 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.504571 0.000000 + 33 H 4.308341 2.497873 0.000000 + 34 H 6.128574 4.584437 2.091988 0.000000 + 35 H 8.392280 7.062681 4.582525 2.495446 0.000000 + 36 H 9.086068 8.394797 6.130377 4.308512 2.507235 + 37 C 8.076179 8.174108 6.464058 5.337332 4.687518 + 38 H 3.537042 5.372277 5.810249 6.730648 8.240851 + 39 H 3.505442 5.324663 5.777220 6.733179 8.291407 + 40 H 2.401905 4.735304 5.866160 7.229501 9.096506 + 41 H 7.953113 8.262661 6.730314 5.800360 5.381120 + 42 H 7.970158 8.262048 6.733605 5.786212 5.320087 + 43 H 9.132402 9.099402 7.232405 5.866697 4.738176 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.746909 0.000000 + 38 H 7.920712 6.015421 0.000000 + 39 H 8.018242 6.139481 1.763347 0.000000 + 40 H 9.131604 7.445269 1.792393 1.793599 0.000000 + 41 H 3.564383 1.100569 5.772425 5.645996 7.125348 + 42 H 3.478962 1.101679 5.595996 6.002548 7.178931 + 43 H 2.402986 1.097891 7.102898 7.218207 8.542942 + 41 42 43 + 41 H 0.000000 + 42 H 1.753122 0.000000 + 43 H 1.799144 1.790673 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1723537 0.1360670 0.1210134 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3607.5697803644 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3607.4975384424 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24496 LenP2D= 63702. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.21D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.009552 0.004550 -0.002243 + Rot= 1.000000 -0.000649 0.000589 -0.000152 Ang= -0.10 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7801 S= 0.5149 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25950930 A.U. after 22 cycles + NFock= 22 Conv=0.61D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7802, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24496 LenP2D= 63702. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.002786905 0.001606925 -0.001931879 + 2 6 0.005135403 0.005864208 -0.004640140 + 3 6 0.008994875 0.000644512 0.000440768 + 4 6 0.004455407 -0.003578083 0.004039312 + 5 6 -0.000965926 -0.001054069 0.000549441 + 6 6 -0.001116272 -0.001627504 0.001204004 + 7 1 -0.001703052 -0.003648242 0.003098834 + 8 1 -0.006006258 -0.001432157 0.000455616 + 9 6 0.001930495 0.008365025 -0.004287522 + 10 1 -0.001779169 -0.000373470 0.002384185 + 11 1 -0.000150523 -0.003038319 -0.001897603 + 12 1 -0.002514154 -0.001277245 0.000213930 + 13 1 -0.000277266 -0.000691986 0.000666929 + 14 1 -0.002102758 -0.000320064 0.000381123 + 15 53 -0.001103879 0.000574882 -0.000642704 + 16 35 0.000089200 0.000053202 0.000002212 + 17 28 0.000030974 -0.000126872 0.000101467 + 18 7 -0.000028079 0.000206515 -0.000092596 + 19 6 0.000062009 -0.000289431 0.000119973 + 20 6 0.000463639 0.000621725 -0.000316615 + 21 6 -0.000267614 0.000681026 -0.000351152 + 22 6 0.000375013 0.000353644 -0.000169805 + 23 6 -0.000199100 0.000683366 -0.000274345 + 24 6 0.000210397 0.000061413 -0.000076989 + 25 6 0.000051195 -0.000073493 -0.000004376 + 26 6 0.000050289 0.000002149 -0.000016580 + 27 6 -0.000055221 -0.000011650 0.000025875 + 28 6 0.000062494 -0.000193078 0.000166398 + 29 7 0.000080507 -0.000226743 0.000138531 + 30 6 0.000521141 -0.001674085 -0.001407060 + 31 1 -0.000116827 -0.000120734 0.000058001 + 32 1 0.000094475 -0.001075277 0.000693411 + 33 1 -0.000819114 -0.000490378 0.000247623 + 34 1 -0.000006641 -0.000073819 -0.000019669 + 35 1 -0.000047960 -0.000004018 0.000025343 + 36 1 -0.000024377 0.000024422 -0.000039227 + 37 6 -0.000020219 0.000147693 0.000264002 + 38 1 0.000041621 -0.000324620 0.000429497 + 39 1 -0.000227467 0.001602733 0.000947747 + 40 1 -0.000465502 0.000182165 -0.000080846 + 41 1 -0.000015009 -0.000012719 -0.000015451 + 42 1 0.000317834 -0.000063099 -0.000328389 + 43 1 -0.000167677 0.000125547 -0.000061275 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008994875 RMS 0.001853206 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 93 Step number 1 out of a maximum of 40 + Point Number: 93 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.25999 + NET REACTION COORDINATE UP TO THIS POINT = 25.44953 + # OF POINTS ALONG THE PATH = 93 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.619290 -1.069817 -2.127004 + 2 6 0 0.698499 -0.670708 -2.370861 + 3 6 0 1.740987 -1.305659 -1.689998 + 4 6 0 1.499423 -2.337105 -0.774571 + 5 6 0 0.166524 -2.701902 -0.535362 + 6 6 0 -0.893805 -2.074321 -1.195156 + 7 1 0 0.903643 0.122134 -3.088231 + 8 1 0 2.763842 -0.985795 -1.887418 + 9 6 0 2.632938 -3.036853 -0.106881 + 10 1 0 2.368369 -3.323470 0.925717 + 11 1 0 2.887518 -3.966018 -0.646502 + 12 1 0 3.533257 -2.411591 -0.066469 + 13 1 0 -0.061892 -3.484519 0.190450 + 14 1 0 -1.922989 -2.372481 -0.972052 + 15 53 0 -2.182959 -0.164785 -3.180734 + 16 35 0 -2.784788 -1.965943 2.117218 + 17 28 0 -1.519600 -0.222555 1.335458 + 18 7 0 -1.711444 1.414404 0.242353 + 19 6 0 -2.875759 1.936976 -0.176543 + 20 6 0 -2.890320 3.058766 -1.012187 + 21 6 0 -1.689330 3.620713 -1.431619 + 22 6 0 -0.492927 3.063865 -0.993794 + 23 6 0 -0.540984 1.961142 -0.140621 + 24 6 0 0.654791 1.318092 0.440984 + 25 6 0 1.960804 1.738109 0.190393 + 26 6 0 3.005253 1.083652 0.830613 + 27 6 0 2.717575 0.038072 1.701870 + 28 6 0 1.389592 -0.342231 1.908653 + 29 7 0 0.391272 0.294355 1.274136 + 30 6 0 -4.127603 1.265623 0.277397 + 31 1 0 -3.847604 3.470197 -1.337846 + 32 1 0 -1.682665 4.484298 -2.098464 + 33 1 0 0.461527 3.486203 -1.305992 + 34 1 0 2.159222 2.563607 -0.492002 + 35 1 0 4.038493 1.390637 0.655153 + 36 1 0 3.514205 -0.490344 2.227725 + 37 6 0 1.012523 -1.443200 2.841443 + 38 1 0 -4.168153 1.226780 1.377006 + 39 1 0 -4.144059 0.220756 -0.059823 + 40 1 0 -5.019135 1.781755 -0.101072 + 41 1 0 0.380724 -2.183277 2.327302 + 42 1 0 0.396671 -1.050645 3.665251 + 43 1 0 1.897653 -1.936915 3.262079 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.398328 0.000000 + 3 C 2.411949 1.397683 0.000000 + 4 C 2.814966 2.442642 1.400086 0.000000 + 5 C 2.411333 2.788871 2.400336 1.402468 0.000000 + 6 C 1.397399 2.426488 2.788877 2.444072 1.397671 + 7 H 2.159636 1.088716 2.166747 3.428678 3.877585 + 8 H 3.392645 2.144444 1.089734 2.159450 3.393986 + 9 C 4.304313 3.803459 2.509755 1.490071 2.525665 + 10 H 4.829509 4.548960 3.362608 2.149177 2.714630 + 11 H 4.783049 4.315586 3.079111 2.143960 3.002357 + 12 H 4.825951 4.046820 2.659167 2.154864 3.411603 + 13 H 3.392943 3.880211 3.396158 2.164608 1.091543 + 14 H 2.174967 3.424164 3.883075 3.428287 2.159926 + 15 I 2.091529 3.035564 4.349855 4.905969 4.353737 + 16 Br 4.848282 5.826987 5.950925 5.182149 4.035847 + 17 Ni 3.676554 4.342535 4.577982 4.247122 3.534140 + 18 N 3.602500 4.121214 4.801250 5.041589 4.590815 + 19 C 4.235181 4.938661 5.841196 6.145537 5.559085 + 20 C 4.842065 5.351130 6.399737 6.960009 6.538880 + 21 C 4.861031 5.000020 6.008575 6.789364 6.650033 + 22 C 4.288061 4.154858 4.956592 5.760903 5.821435 + 23 C 3.624715 3.665641 4.275505 4.800009 4.732903 + 24 C 3.730945 3.444374 3.550348 3.943532 4.165574 + 25 C 4.462249 3.735752 3.584511 4.213242 4.843539 + 26 C 5.149974 4.318371 3.696032 4.067643 4.924905 + 27 C 5.198303 4.600671 3.776785 3.641170 4.361253 + 28 C 4.566346 4.347384 3.741920 3.345337 3.610700 + 29 N 3.801310 3.783086 3.628755 3.514226 3.507471 + 30 C 4.852184 5.835573 6.702423 6.763854 5.902658 + 31 H 5.626412 6.235484 7.359698 7.914085 7.406215 + 32 H 5.655067 5.684913 6.738830 7.642638 7.583157 + 33 H 4.753898 4.297675 4.974577 5.938902 6.242879 + 34 H 4.857482 4.015547 4.072019 4.952996 5.630126 + 35 H 5.957279 4.955953 4.248327 4.731496 5.758329 + 36 H 6.032017 5.395158 4.376939 4.060007 4.871613 + 37 C 5.242870 5.278586 4.591681 3.756554 3.701737 + 38 H 5.490617 6.428940 7.123040 7.032210 6.154764 + 39 H 4.285186 5.439299 6.294535 6.237180 5.229646 + 40 H 5.620899 6.622526 7.599740 7.740169 6.868977 + 41 H 4.699006 4.945865 4.331192 3.301026 2.917139 + 42 H 5.880710 6.055584 5.527287 4.752164 4.519377 + 43 H 6.010746 5.896717 4.994607 4.075940 4.242944 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411593 0.000000 + 8 H 3.878466 2.475844 0.000000 + 9 C 3.814279 4.675266 2.719244 0.000000 + 10 H 4.086595 5.489025 3.678974 1.103813 0.000000 + 11 H 4.263559 5.158564 3.230618 1.104241 1.776022 + 12 H 4.581110 4.739798 2.437365 1.096887 1.781270 + 13 H 2.144911 4.968898 4.306498 2.747893 2.544155 + 14 H 1.094484 4.323328 4.972643 4.684696 4.787657 + 15 I 3.041507 3.101288 5.178568 6.394545 6.896000 + 16 Br 3.815676 6.712771 6.912676 5.953589 5.460548 + 17 Ni 3.197603 5.055685 5.414549 5.219596 4.989976 + 18 N 3.860851 4.427351 5.506820 6.229711 6.289619 + 19 C 4.588705 5.104455 6.578357 7.422235 7.509204 + 20 C 5.510728 5.227611 7.006715 8.275417 8.493657 + 21 C 5.755188 4.659177 6.423271 8.047367 8.381148 + 22 C 5.157733 3.871803 5.273031 6.912048 7.257381 + 23 C 4.185868 3.762619 4.760001 5.920715 6.126054 + 24 C 4.072293 3.734649 3.895824 4.814433 4.971460 + 25 C 4.960158 3.805043 3.518782 4.831191 5.130926 + 26 C 5.411024 4.549574 3.424701 4.242178 4.453919 + 27 C 5.088912 5.122742 3.732751 3.568460 3.467611 + 28 C 4.224651 5.041889 4.088141 3.587377 3.288154 + 29 N 3.655059 4.395729 4.154912 4.246083 4.137507 + 30 C 4.876586 6.160232 7.566196 8.022711 7.979834 + 31 H 6.283866 6.070232 7.991815 9.265765 9.482402 + 32 H 6.667364 5.166924 7.052509 8.897109 9.301494 + 33 H 5.724389 3.832597 5.063346 6.978764 7.415404 + 34 H 5.596944 3.778582 3.861478 5.633639 6.058989 + 35 H 6.305327 5.044732 3.706323 4.707330 5.008525 + 36 H 5.801350 5.953954 4.212234 3.565351 3.321863 + 37 C 4.508495 6.133772 5.063443 3.722645 3.007281 + 38 H 5.313628 6.847022 7.975244 8.163046 7.977127 + 39 H 4.137694 5.887298 7.246721 7.519436 7.479609 + 40 H 5.751929 6.837891 8.451337 9.042855 9.038409 + 41 H 3.747534 5.909007 4.987693 3.424369 2.686115 + 42 H 5.131939 6.873278 6.036541 4.814030 4.069198 + 43 H 5.260995 6.749384 5.307752 3.619447 2.757299 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.780354 0.000000 + 13 H 3.103441 3.760622 0.000000 + 14 H 5.078023 5.531025 2.460024 0.000000 + 15 I 6.825059 6.886357 5.185020 3.133654 0.000000 + 16 Br 6.619177 6.699611 3.665061 3.232887 5.628025 + 17 Ni 6.112640 5.682310 3.751848 3.179545 4.565016 + 18 N 7.133684 6.499269 5.169445 3.982465 3.799169 + 19 C 8.263265 7.745814 6.119243 4.484643 3.731291 + 20 C 9.103006 8.490085 7.229171 5.516864 3.948953 + 21 C 8.895079 8.094922 7.467529 6.015329 4.199175 + 22 C 7.808154 6.859352 6.668550 5.621336 4.250070 + 23 C 6.865985 5.977101 5.476711 4.624014 4.056838 + 24 C 5.838622 4.738525 4.862250 4.718257 4.834107 + 25 C 5.839200 4.445065 5.600638 5.773395 5.670651 + 26 C 5.262593 3.646953 5.539438 6.283472 6.675855 + 27 C 4.645047 3.129411 4.734815 5.873283 6.920708 + 28 C 4.680217 3.574726 3.864325 4.836690 6.220649 + 29 N 5.298195 4.357917 3.957224 4.184875 5.165592 + 30 C 8.799749 8.504642 6.253113 4.433650 4.217390 + 31 H 10.056694 9.523074 8.064451 6.162373 4.402314 + 32 H 9.716100 8.881900 8.447963 6.952840 4.799539 + 33 H 7.864855 6.764312 7.148725 6.334162 4.882384 + 34 H 6.571932 5.178963 6.479114 6.423384 5.790331 + 35 H 5.631412 3.902940 6.387194 7.235200 7.472605 + 36 H 4.553485 2.992471 5.089602 6.583623 7.862258 + 37 C 4.695314 3.968354 3.514130 4.901380 6.936286 + 38 H 8.991230 8.639044 6.361260 4.849073 5.162407 + 39 H 8.204653 8.116063 5.518676 3.534147 3.706028 + 40 H 9.790278 9.525165 7.238293 5.253799 4.617058 + 41 H 4.278515 3.964938 2.540724 4.028477 6.401972 + 42 H 5.770175 5.061233 4.267114 5.350948 7.369311 + 43 H 4.513767 3.738951 3.958510 5.719693 7.829539 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.291561 0.000000 + 18 N 4.011724 1.977705 0.000000 + 19 C 4.527957 2.964606 1.343199 0.000000 + 20 C 5.920474 4.261148 2.380661 1.398902 0.000000 + 21 C 6.708576 4.738801 2.769562 2.412011 1.390713 + 22 C 6.342712 4.156926 2.394487 2.759650 2.397470 + 23 C 5.055145 2.811589 1.347431 2.335176 2.735651 + 24 C 5.042356 2.810988 2.376509 3.637188 4.208261 + 25 C 6.320863 4.155550 3.686854 4.854537 5.169501 + 26 C 6.669330 4.736596 4.764732 6.027339 6.484965 + 27 C 5.870655 4.260967 4.862169 6.198359 6.923813 + 28 C 4.483904 2.967537 3.934304 5.266502 6.198043 + 29 N 3.988370 1.980503 2.596247 3.933976 4.861902 + 30 C 3.953620 3.183685 2.420990 1.491271 2.531651 + 31 H 6.528297 5.118845 3.359538 2.154965 1.091660 + 32 H 7.784103 5.828626 3.860635 3.406773 2.161150 + 33 H 7.209912 4.965583 3.378095 3.848797 3.391741 + 34 H 7.195005 4.963471 4.103900 5.083622 5.100357 + 35 H 7.743477 5.827315 5.764785 6.985491 7.319230 + 36 H 6.470466 5.119282 5.905690 7.245966 8.006944 + 37 C 3.900940 3.188983 4.726644 5.970976 7.095798 + 38 H 3.557399 3.019459 2.712575 2.142003 3.270669 + 39 H 3.371762 3.005182 2.726485 2.137199 3.245482 + 40 H 4.894727 4.281077 3.345700 2.150314 2.644379 + 41 H 3.179912 2.905067 4.654835 5.818110 7.023598 + 42 H 3.654567 3.128220 4.715596 5.864644 7.040596 + 43 H 4.820457 4.281182 5.777168 7.043906 8.133318 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390379 0.000000 + 23 C 2.395736 1.395067 0.000000 + 24 C 3.782011 2.534476 1.477043 0.000000 + 25 C 4.415722 3.029971 2.533428 1.394590 0.000000 + 26 C 5.795988 4.414404 3.780089 2.394043 1.388909 + 27 C 6.486515 5.170043 4.208465 2.735573 2.397371 + 28 C 6.028441 4.854850 3.637606 2.334664 2.757991 + 29 N 4.765992 3.687208 2.376724 1.345965 2.392145 + 30 C 3.796361 4.249762 3.677272 4.785479 6.107333 + 31 H 2.165547 3.396665 3.826791 5.297863 6.250860 + 32 H 1.091103 2.157175 3.391593 4.683733 5.104438 + 33 H 2.158718 1.089412 2.165393 2.791054 2.746422 + 34 H 4.100208 2.745167 2.788824 2.164505 1.089257 + 35 H 6.491211 5.104163 4.682984 3.391249 2.157204 + 36 H 7.574191 6.250415 5.297491 3.826112 3.395553 + 37 C 7.155577 6.106477 4.784938 3.676263 4.248297 + 38 H 4.445656 4.743719 3.999855 4.913783 6.263675 + 39 H 4.412167 4.720841 4.002202 4.948122 6.295580 + 40 H 4.029854 4.788248 4.481918 5.718588 6.986159 + 41 H 7.218096 6.271000 4.910845 3.986589 4.737120 + 42 H 7.221570 6.279114 4.943149 4.009169 4.722107 + 43 H 8.110764 6.988214 5.720155 4.483119 4.790099 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391073 0.000000 + 28 C 2.409496 1.396756 0.000000 + 29 N 2.766333 2.379143 1.343315 0.000000 + 30 C 7.156591 7.098765 5.973746 4.728328 0.000000 + 31 H 7.573602 8.007554 7.245867 5.905632 2.747281 + 32 H 6.490028 7.319397 6.985065 5.764657 4.688529 + 33 H 4.099740 5.101626 5.084501 4.104862 5.338372 + 34 H 2.157625 3.391631 3.846995 3.375559 6.465362 + 35 H 1.092067 2.160989 3.404522 3.858393 8.175785 + 36 H 2.165276 1.091040 2.153538 3.358243 8.079879 + 37 C 3.794653 2.529821 1.491446 2.421053 6.350823 + 38 H 7.195609 6.995128 5.799394 4.654928 1.101042 + 39 H 7.256040 7.086533 5.900267 4.728012 1.098059 + 40 H 8.108402 8.133124 7.044295 5.777202 1.097479 + 41 H 4.449838 3.284270 2.140685 2.692198 6.035067 + 42 H 4.403986 3.229050 2.138545 2.743444 6.108331 + 43 H 4.032696 2.647093 2.152419 3.346590 7.447704 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.508764 0.000000 + 33 H 4.309278 2.494347 0.000000 + 34 H 6.133458 4.585833 2.096647 0.000000 + 35 H 8.395662 7.062917 4.586085 2.494692 0.000000 + 36 H 9.088202 8.394667 6.133427 4.308076 2.507179 + 37 C 8.076432 8.173246 6.465588 5.336786 4.686896 + 38 H 3.536396 5.372892 5.808392 6.731714 8.239961 + 39 H 3.504297 5.328443 5.781652 6.738477 8.296624 + 40 H 2.398527 4.735541 5.864694 7.231385 9.097553 + 41 H 7.954485 8.264474 6.734267 5.800383 5.380355 + 42 H 7.967613 8.257096 6.730561 5.783784 5.318215 + 43 H 9.132587 9.098686 7.234635 5.866537 4.738340 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.746452 0.000000 + 38 H 7.917757 6.009390 0.000000 + 39 H 8.024185 6.146253 1.754178 0.000000 + 40 H 9.132559 7.445779 1.793567 1.790021 0.000000 + 41 H 3.562954 1.100556 5.764012 5.652557 7.125795 + 42 H 3.478424 1.100923 5.591096 6.009232 7.179041 + 43 H 2.403269 1.097335 7.096229 7.224463 8.542906 + 41 42 43 + 41 H 0.000000 + 42 H 1.753059 0.000000 + 43 H 1.798770 1.789125 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1724655 0.1355700 0.1206139 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3605.6414064417 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3605.5691540744 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24489 LenP2D= 63694. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.31D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.014163 0.011074 -0.004281 + Rot= 0.999998 -0.001515 0.001204 -0.000029 Ang= -0.22 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25961741 A.U. after 23 cycles + NFock= 23 Conv=0.61D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7802, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24489 LenP2D= 63694. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.002197952 -0.000396309 0.000432769 + 2 6 -0.002256366 -0.004738399 0.003870477 + 3 6 -0.005975052 0.002293726 -0.002429115 + 4 6 -0.005912805 0.004389723 -0.004347488 + 5 6 0.000581422 0.003087869 -0.002624685 + 6 6 0.000608224 -0.000311981 0.000371536 + 7 1 0.001283415 0.001326979 -0.001030924 + 8 1 0.002666348 0.000342810 0.000002985 + 9 6 0.000263499 -0.005910781 0.005985692 + 10 1 0.001258470 -0.000149007 -0.002195117 + 11 1 0.000598818 0.000771087 0.000901129 + 12 1 0.001234533 0.000709533 -0.000652817 + 13 1 -0.000795597 -0.000769027 0.000682075 + 14 1 0.002486893 0.000487214 -0.000351058 + 15 53 0.001796417 -0.001111987 0.001356327 + 16 35 -0.000046176 -0.000034253 0.000083707 + 17 28 0.000083874 0.000168617 -0.000161099 + 18 7 0.000234501 0.000309013 -0.000237589 + 19 6 0.000147580 0.000882671 -0.000658996 + 20 6 0.000048736 -0.000631279 0.000312443 + 21 6 -0.000227060 -0.001233989 0.000669808 + 22 6 -0.000343925 -0.000813783 0.000542200 + 23 6 -0.000297331 0.000185658 -0.000117816 + 24 6 -0.000261638 -0.000051944 0.000088389 + 25 6 0.000057812 -0.000040627 0.000005167 + 26 6 0.000140593 -0.000106395 0.000024310 + 27 6 0.000029938 0.000042392 -0.000052731 + 28 6 0.000024979 0.000088526 -0.000069966 + 29 7 -0.000215020 0.000191599 -0.000142432 + 30 6 -0.000206172 0.002018186 0.001189364 + 31 1 0.000407071 -0.000071897 0.000085316 + 32 1 -0.000155717 0.000558379 -0.000252312 + 33 1 0.000164454 0.000104854 0.000009558 + 34 1 0.000042741 0.000197888 -0.000168041 + 35 1 0.000080777 0.000019331 -0.000015581 + 36 1 0.000108964 0.000016624 0.000050297 + 37 6 -0.000097925 0.000045823 -0.000064471 + 38 1 -0.000010918 0.000161098 -0.000207628 + 39 1 0.000210794 -0.001934754 -0.000992375 + 40 1 -0.000021485 -0.000098947 0.000069734 + 41 1 -0.000068999 -0.000018607 0.000029356 + 42 1 -0.000035991 0.000061603 0.000010635 + 43 1 0.000169371 -0.000037237 -0.000001032 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005985692 RMS 0.001548721 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 94 Step number 1 out of a maximum of 40 + Point Number: 94 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26485 + NET REACTION COORDINATE UP TO THIS POINT = 25.71438 + # OF POINTS ALONG THE PATH = 94 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.604475 -1.064182 -2.130993 + 2 6 0 0.711852 -0.673686 -2.366163 + 3 6 0 1.745566 -1.303007 -1.688341 + 4 6 0 1.489271 -2.335724 -0.777046 + 5 6 0 0.157638 -2.692255 -0.545140 + 6 6 0 -0.891756 -2.065885 -1.203682 + 7 1 0 0.934111 0.121946 -3.081803 + 8 1 0 2.779241 -0.993967 -1.875986 + 9 6 0 2.612878 -3.067076 -0.083056 + 10 1 0 2.340343 -3.349570 0.943126 + 11 1 0 2.862193 -4.002023 -0.615747 + 12 1 0 3.523198 -2.452601 -0.048467 + 13 1 0 -0.087971 -3.478893 0.178705 + 14 1 0 -1.916964 -2.359373 -0.985504 + 15 53 0 -2.152962 -0.157177 -3.179923 + 16 35 0 -2.772115 -1.969474 2.119434 + 17 28 0 -1.514848 -0.220959 1.333186 + 18 7 0 -1.714094 1.418694 0.245048 + 19 6 0 -2.880334 1.937699 -0.172913 + 20 6 0 -2.898039 3.058857 -1.005062 + 21 6 0 -1.699377 3.623516 -1.421972 + 22 6 0 -0.501471 3.070401 -0.986331 + 23 6 0 -0.545949 1.968351 -0.136652 + 24 6 0 0.653695 1.326234 0.438763 + 25 6 0 1.958730 1.747987 0.182866 + 26 6 0 3.006948 1.093653 0.817975 + 27 6 0 2.723664 0.046730 1.689193 + 28 6 0 1.396824 -0.335960 1.899928 + 29 7 0 0.394771 0.300147 1.270119 + 30 6 0 -4.129335 1.255721 0.276370 + 31 1 0 -3.854648 3.469396 -1.329884 + 32 1 0 -1.696148 4.490868 -2.084286 + 33 1 0 0.451227 3.496197 -1.296669 + 34 1 0 2.153356 2.575107 -0.499539 + 35 1 0 4.039286 1.402448 0.639555 + 36 1 0 3.523320 -0.480203 2.212463 + 37 6 0 1.023583 -1.436838 2.833883 + 38 1 0 -4.168076 1.200648 1.376264 + 39 1 0 -4.138773 0.211523 -0.081051 + 40 1 0 -5.025330 1.772202 -0.093809 + 41 1 0 0.391435 -2.178395 2.322176 + 42 1 0 0.408985 -1.042900 3.657386 + 43 1 0 1.910550 -1.928177 3.253579 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.393021 0.000000 + 3 C 2.403263 1.387102 0.000000 + 4 C 2.798886 2.427353 1.400946 0.000000 + 5 C 2.397158 2.774508 2.399674 1.397907 0.000000 + 6 C 1.394935 2.420979 2.787893 2.433952 1.388252 + 7 H 2.162911 1.092964 2.151903 3.414710 3.867466 + 8 H 3.394038 2.148709 1.095080 2.161482 3.395311 + 9 C 4.307783 3.815074 2.537934 1.509632 2.526305 + 10 H 4.831683 4.556723 3.386266 2.170530 2.722352 + 11 H 4.790060 4.331945 3.111591 2.165060 3.005844 + 12 H 4.827247 4.054617 2.677821 2.163642 3.410442 + 13 H 3.381171 3.871080 3.403263 2.169791 1.096848 + 14 H 2.170783 3.414446 3.876083 3.412691 2.146789 + 15 I 2.078635 3.022606 4.328541 4.877063 4.325224 + 16 Br 4.856372 5.825605 5.945820 5.165574 4.025646 + 17 Ni 3.679720 4.341467 4.575014 4.236749 3.525992 + 18 N 3.611302 4.133000 4.807795 5.040028 4.585594 + 19 C 4.245574 4.953128 5.847875 6.141707 5.550162 + 20 C 4.850526 5.368034 6.407480 6.957154 6.528704 + 21 C 4.865803 5.017117 6.017409 6.789400 6.641257 + 22 C 4.291344 4.170644 4.966759 5.764811 5.816981 + 23 C 3.630024 3.678741 4.284923 4.803882 4.731083 + 24 C 3.728368 3.445384 3.553823 3.947951 4.166820 + 25 C 4.453342 3.730515 3.585444 4.221198 4.846614 + 26 C 5.137610 4.304612 3.690078 4.075298 4.930492 + 27 C 5.186950 4.583917 3.766457 3.644468 4.367925 + 28 C 4.558929 4.333910 3.732623 3.342722 3.614701 + 29 N 3.798348 3.777755 3.625911 3.512354 3.507972 + 30 C 4.858187 5.843174 6.702361 6.751066 5.885535 + 31 H 5.635488 6.252353 7.366594 7.909647 7.394606 + 32 H 5.661493 5.705308 6.750641 7.645791 7.576460 + 33 H 4.754751 4.312732 4.986088 5.946330 6.240827 + 34 H 4.848886 4.014582 4.076678 4.963293 5.632945 + 35 H 5.943460 4.941304 4.242609 4.741652 5.765179 + 36 H 6.020410 5.376393 4.365053 4.064170 4.881124 + 37 C 5.238267 5.264983 4.581449 3.750156 3.707254 + 38 H 5.489040 6.429043 7.115565 7.010582 6.128482 + 39 H 4.280298 5.434510 6.285112 6.216732 5.206385 + 40 H 5.633751 6.637863 7.605556 7.731876 6.855525 + 41 H 4.697236 4.934302 4.322525 3.291683 2.922365 + 42 H 5.876469 6.042449 5.516421 4.743691 4.521590 + 43 H 6.005453 5.881507 4.984037 4.073023 4.252857 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.412877 0.000000 + 8 H 3.882939 2.470579 0.000000 + 9 C 3.813220 4.688347 2.745917 0.000000 + 10 H 4.086942 5.498087 3.699850 1.098694 0.000000 + 11 H 4.264556 5.177456 3.262436 1.104555 1.768645 + 12 H 4.579945 4.746872 2.453755 1.098845 1.785205 + 13 H 2.133930 4.964031 4.314803 2.744576 2.549073 + 14 H 1.088481 4.322042 4.971080 4.672764 4.777527 + 15 I 3.023133 3.101219 5.169825 6.385243 6.883363 + 16 Br 3.819444 6.720343 6.908875 5.920629 5.424536 + 17 Ni 3.198077 5.060347 5.416228 5.210014 4.980246 + 18 N 3.862298 4.445501 5.523566 6.241192 6.297786 + 19 C 4.587549 5.129190 6.597417 7.431771 7.513735 + 20 C 5.507050 5.255823 7.029609 8.291403 8.503177 + 21 C 5.750581 4.685221 6.448666 8.071695 8.398628 + 22 C 5.155676 3.891694 5.298457 6.941448 7.281122 + 23 C 4.187266 3.778055 4.780952 5.944458 6.146290 + 24 C 4.073391 3.731397 3.906321 4.838581 4.996229 + 25 C 4.959173 3.788391 3.525680 4.866565 5.168046 + 26 C 5.410145 4.522072 3.415763 4.275373 4.494691 + 27 C 5.089511 5.096131 3.714383 3.584540 3.498343 + 28 C 4.226421 5.024084 4.074503 3.587479 3.299627 + 29 N 3.656905 4.388834 4.154324 4.253148 4.148808 + 30 C 4.868833 6.180716 7.577741 8.017056 7.969316 + 31 H 6.279648 6.099742 8.014257 9.279490 9.489087 + 32 H 6.664346 5.196228 7.082084 8.927214 9.323676 + 33 H 5.722674 3.847785 5.090857 7.015849 7.446473 + 34 H 5.595295 3.764657 3.876161 5.676165 6.100659 + 35 H 6.304128 5.013013 3.695736 4.746942 5.055713 + 36 H 5.803217 5.924174 4.187246 3.576343 3.353195 + 37 C 4.512888 6.118263 5.045923 3.700279 2.994555 + 38 H 5.297229 6.860778 7.978639 8.143981 7.953088 + 39 H 4.121894 5.894632 7.248029 7.505598 7.463863 + 40 H 5.748840 6.867779 8.469898 9.042176 9.031108 + 41 H 3.753787 5.898225 4.972832 3.392596 2.659262 + 42 H 5.135018 6.859249 6.019860 4.790129 4.051922 + 43 H 5.266789 6.730045 5.285813 3.594926 2.746502 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.777482 0.000000 + 13 H 3.099724 3.761041 0.000000 + 14 H 5.067087 5.521060 2.440066 0.000000 + 15 I 6.819796 6.877047 5.155421 3.117826 0.000000 + 16 Br 6.584672 6.675641 3.639973 3.244063 5.634798 + 17 Ni 6.103546 5.680766 3.739377 3.179754 4.558443 + 18 N 7.146156 6.519380 5.160914 3.978593 3.795576 + 19 C 8.273634 7.765014 6.104129 4.478082 3.736265 + 20 C 9.120738 8.516075 7.213873 5.506370 3.953230 + 21 C 8.922262 8.129023 7.456743 6.002734 4.194016 + 22 C 7.840328 6.897906 6.664949 5.611245 4.237514 + 23 C 6.891323 6.009206 5.475551 4.618379 4.044979 + 24 C 5.863427 4.769805 4.868978 4.713865 4.813805 + 25 C 5.875086 4.488431 5.613312 5.766845 5.643049 + 26 C 5.295509 3.686889 5.558360 6.278601 6.646234 + 27 C 4.660937 3.147280 4.755721 5.871862 6.894298 + 28 C 4.681446 3.577412 3.878821 4.837469 6.199825 + 29 N 5.305971 4.370738 3.963000 4.183898 5.148102 + 30 C 8.793248 8.509902 6.225650 4.422195 4.224723 + 31 H 10.072142 9.546973 8.046267 6.152053 4.412528 + 32 H 9.750091 8.921765 8.439458 6.941317 4.797230 + 33 H 7.905676 6.810522 7.149779 6.323991 4.865756 + 34 H 6.616237 5.230467 6.491107 6.415042 5.761441 + 35 H 5.671828 3.949826 6.408910 7.229733 7.440751 + 36 H 4.564984 3.000360 5.115637 6.584449 7.835965 + 37 C 4.675533 3.948138 3.529236 4.907708 6.920536 + 38 H 8.969982 8.633180 6.322935 4.828996 5.163643 + 39 H 8.188614 8.111993 5.485949 3.516244 3.698972 + 40 H 9.789133 9.535636 7.212889 5.246615 4.636497 + 41 H 4.249901 3.937395 2.552566 4.037599 6.390021 + 42 H 5.747547 5.041719 4.275774 5.357198 7.355057 + 43 H 4.492009 3.712030 3.981665 5.727619 7.812715 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.292643 0.000000 + 18 N 4.014027 1.977929 0.000000 + 19 C 4.531288 2.965247 1.343195 0.000000 + 20 C 5.921355 4.258851 2.377948 1.396345 0.000000 + 21 C 6.706255 4.733385 2.764130 2.407652 1.389045 + 22 C 6.340499 4.152124 2.390582 2.757471 2.396669 + 23 C 5.054919 2.809318 1.346247 2.334867 2.734167 + 24 C 5.042075 2.810049 2.377499 3.638323 4.207307 + 25 C 6.320657 4.155205 3.688080 4.855832 5.168922 + 26 C 6.668891 4.737118 4.766774 6.029457 6.484934 + 27 C 5.869734 4.261852 4.864313 6.200645 6.923544 + 28 C 4.482924 2.968545 3.936401 5.268802 6.197548 + 29 N 3.987692 1.980448 2.597928 3.935763 4.861021 + 30 C 3.954846 3.183235 2.420936 1.492298 2.531691 + 31 H 6.530771 5.117159 3.356748 2.152664 1.090482 + 32 H 7.782350 5.823512 3.855434 3.402103 2.158685 + 33 H 7.206473 4.959721 3.373652 3.845912 3.390263 + 34 H 7.195311 4.963122 4.104738 5.084388 5.099624 + 35 H 7.743067 5.827949 5.766913 6.987685 7.319490 + 36 H 6.469860 5.120886 5.908218 7.248659 8.006951 + 37 C 3.898905 3.189684 4.727685 5.972344 7.094215 + 38 H 3.542694 3.010389 2.710945 2.145106 3.276683 + 39 H 3.386241 3.011990 2.728126 2.138176 3.240452 + 40 H 4.896484 4.281645 3.347249 2.152825 2.647873 + 41 H 3.176917 2.905783 4.656905 5.819980 7.022817 + 42 H 3.652839 3.127080 4.712851 5.863002 7.035570 + 43 H 4.818231 4.282039 5.778482 7.045454 8.131978 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389495 0.000000 + 23 C 2.392073 1.392281 0.000000 + 24 C 3.778464 2.531288 1.477350 0.000000 + 25 C 4.413033 3.027935 2.534575 1.395161 0.000000 + 26 C 5.793709 4.412716 3.781466 2.394931 1.389344 + 27 C 6.483520 5.167447 4.209122 2.735960 2.397586 + 28 C 6.024860 4.851527 3.637565 2.334552 2.758057 + 29 N 4.762099 3.683629 2.376313 1.345752 2.392556 + 30 C 3.794143 4.248396 3.676831 4.786305 6.108650 + 31 H 2.162736 3.394262 3.824189 5.295886 6.248761 + 32 H 1.091315 2.156498 3.388115 4.680005 5.101128 + 33 H 2.158010 1.088691 2.162016 2.785939 2.741865 + 34 H 4.097999 2.744156 2.790356 2.165428 1.089809 + 35 H 6.489629 5.103337 4.684776 3.392397 2.157934 + 36 H 7.571406 6.248041 5.298369 3.826745 3.395885 + 37 C 7.150804 6.102051 4.783599 3.675321 4.247999 + 38 H 4.449146 4.745716 3.999761 4.913671 6.265902 + 39 H 4.403456 4.714094 3.999740 4.947781 6.293641 + 40 H 4.031544 4.790325 4.483878 5.721350 6.989580 + 41 H 7.214729 6.268441 4.911214 3.987286 4.738094 + 42 H 7.212525 6.269951 4.937030 4.004025 4.718374 + 43 H 8.106395 6.984301 5.719352 4.482640 4.790175 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391157 0.000000 + 28 C 2.409754 1.396912 0.000000 + 29 N 2.767228 2.379829 1.343653 0.000000 + 30 C 7.158640 7.100797 5.975602 4.729503 0.000000 + 31 H 7.572248 8.006475 7.245024 5.904381 2.748793 + 32 H 6.487164 7.316026 6.981311 5.760739 4.686072 + 33 H 4.095808 5.096878 5.079155 4.099551 5.336266 + 34 H 2.158511 3.392416 3.847609 3.376352 6.466453 + 35 H 1.092205 2.161151 3.404880 3.859426 8.178007 + 36 H 2.165238 1.091293 2.154175 3.359282 8.082389 + 37 C 3.794865 2.530131 1.491144 2.420306 6.351638 + 38 H 7.197507 6.994679 5.796853 4.652069 1.101954 + 39 H 7.255875 7.089003 5.904816 4.731441 1.103716 + 40 H 8.112291 8.136538 7.047227 5.779684 1.098450 + 41 H 4.450822 3.284987 2.140950 2.692583 6.034553 + 42 H 4.401877 3.227819 2.136410 2.739165 6.108296 + 43 H 4.033076 2.647397 2.152078 3.346211 7.448570 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.504326 0.000000 + 33 H 4.306087 2.494180 0.000000 + 34 H 6.130688 4.582603 2.093099 0.000000 + 35 H 8.394353 7.060655 4.583330 2.495876 0.000000 + 36 H 9.087462 8.391451 6.128908 4.308906 2.506918 + 37 C 8.074975 8.168416 6.459402 5.337020 4.687333 + 38 H 3.545235 5.376930 5.809654 6.735598 8.242831 + 39 H 3.500578 5.319038 5.773640 6.734430 8.295676 + 40 H 2.403923 4.736728 5.866150 7.234833 9.101748 + 41 H 7.953886 8.261596 6.730572 5.801915 5.381493 + 42 H 7.963181 8.247483 6.719215 5.780383 5.316589 + 43 H 9.131234 9.094240 7.228984 5.867232 4.738956 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747726 0.000000 + 38 H 7.917200 6.002858 0.000000 + 39 H 8.027849 6.153361 1.761532 0.000000 + 40 H 9.136281 7.447057 1.795181 1.794956 0.000000 + 41 H 3.564351 1.100618 5.753418 5.657737 7.126397 + 42 H 3.479010 1.100488 5.584489 6.019269 7.178304 + 43 H 2.404491 1.097392 7.089679 7.231347 8.544252 + 41 42 43 + 41 H 0.000000 + 42 H 1.752838 0.000000 + 43 H 1.799398 1.789266 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1725362 0.1358320 0.1209583 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3607.5469827647 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3607.4747283775 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24493 LenP2D= 63705. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.23D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.013564 0.005668 0.002486 + Rot= 1.000000 -0.000437 0.000685 -0.000446 Ang= -0.11 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25971768 A.U. after 22 cycles + NFock= 22 Conv=0.43D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7799 S= 0.5148 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7799, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24493 LenP2D= 63705. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000889518 -0.000915234 0.000808961 + 2 6 -0.001291360 0.004341175 -0.003876582 + 3 6 0.004150163 -0.004271972 0.003771740 + 4 6 0.004480984 -0.002996583 0.002749588 + 5 6 0.001014958 -0.004444013 0.003975396 + 6 6 -0.000701332 0.003034909 -0.002619092 + 7 1 -0.000689615 -0.000572114 0.000440656 + 8 1 -0.001209862 -0.000078923 0.000155911 + 9 6 -0.002932948 0.001873466 -0.004167240 + 10 1 -0.000358048 0.000477554 0.000609990 + 11 1 -0.000351268 0.001293432 0.000106556 + 12 1 0.000478415 -0.000163009 0.000417888 + 13 1 0.001271921 0.001677884 -0.001298173 + 14 1 -0.001555715 -0.000307226 0.000121388 + 15 53 -0.001394518 0.001114665 -0.001186887 + 16 35 0.000060251 0.000062001 -0.000038971 + 17 28 -0.000132005 0.000037849 0.000099178 + 18 7 -0.000233641 -0.000756084 0.000428405 + 19 6 -0.000384158 -0.001134401 0.000776198 + 20 6 -0.000516591 0.000080802 -0.000105621 + 21 6 0.000371338 0.000580750 -0.000318850 + 22 6 -0.000045645 0.000625218 -0.000399792 + 23 6 0.000625265 -0.001098065 0.000522991 + 24 6 0.000006026 -0.000075198 0.000046578 + 25 6 -0.000090537 0.000034096 0.000022861 + 26 6 -0.000211807 0.000040630 -0.000024922 + 27 6 0.000039197 0.000041430 -0.000032966 + 28 6 -0.000118166 0.000267023 -0.000162724 + 29 7 0.000162358 0.000116618 -0.000054908 + 30 6 -0.000172417 -0.000715382 0.000060215 + 31 1 -0.000349127 0.000168036 -0.000149967 + 32 1 -0.000043738 0.000370071 -0.000328047 + 33 1 0.000501987 0.000389721 -0.000252797 + 34 1 -0.000005131 -0.000092575 0.000090449 + 35 1 -0.000028964 -0.000010653 -0.000051338 + 36 1 -0.000070656 0.000014777 -0.000058869 + 37 6 0.000089956 -0.000056754 -0.000157390 + 38 1 0.000122154 -0.000012695 -0.000928747 + 39 1 -0.000035286 0.001439618 0.000488649 + 40 1 0.000550969 -0.000361499 0.000191002 + 41 1 -0.000005131 0.000007234 0.000042777 + 42 1 -0.000187333 0.000041693 0.000300605 + 43 1 0.000078574 -0.000068273 -0.000014100 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004480984 RMS 0.001355890 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 95 Step number 1 out of a maximum of 40 + Point Number: 95 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26382 + NET REACTION COORDINATE UP TO THIS POINT = 25.97820 + # OF POINTS ALONG THE PATH = 95 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.591998 -1.050827 -2.139819 + 2 6 0 0.730977 -0.671451 -2.366293 + 3 6 0 1.754568 -1.329163 -1.671367 + 4 6 0 1.484772 -2.358276 -0.763537 + 5 6 0 0.146847 -2.700895 -0.539817 + 6 6 0 -0.893063 -2.048507 -1.215353 + 7 1 0 0.964323 0.122456 -3.077596 + 8 1 0 2.788910 -1.023841 -1.849418 + 9 6 0 2.594741 -3.087457 -0.074082 + 10 1 0 2.319876 -3.365570 0.952680 + 11 1 0 2.842405 -4.017109 -0.605057 + 12 1 0 3.516886 -2.483942 -0.030739 + 13 1 0 -0.105182 -3.477399 0.182840 + 14 1 0 -1.926094 -2.332729 -1.006255 + 15 53 0 -2.127327 -0.116286 -3.205638 + 16 35 0 -2.761374 -1.972053 2.125452 + 17 28 0 -1.510804 -0.221840 1.333674 + 18 7 0 -1.714532 1.409474 0.240947 + 19 6 0 -2.883346 1.926603 -0.172878 + 20 6 0 -2.907526 3.052762 -0.999775 + 21 6 0 -1.711269 3.629312 -1.413842 + 22 6 0 -0.509826 3.079106 -0.982123 + 23 6 0 -0.548539 1.967262 -0.139839 + 24 6 0 0.652948 1.330548 0.433983 + 25 6 0 1.956037 1.755804 0.175005 + 26 6 0 3.007065 1.103149 0.806514 + 27 6 0 2.728026 0.056083 1.678550 + 28 6 0 1.402201 -0.327560 1.894457 + 29 7 0 0.397598 0.305864 1.267129 + 30 6 0 -4.128962 1.244350 0.276117 + 31 1 0 -3.866440 3.462681 -1.320777 + 32 1 0 -1.715296 4.506141 -2.068720 + 33 1 0 0.441645 3.518005 -1.288282 + 34 1 0 2.146996 2.583209 -0.507857 + 35 1 0 4.038415 1.412786 0.623742 + 36 1 0 3.530067 -0.470374 2.198471 + 37 6 0 1.034482 -1.429771 2.829960 + 38 1 0 -4.165219 1.189089 1.372086 + 39 1 0 -4.137674 0.204168 -0.083299 + 40 1 0 -5.024556 1.757812 -0.092705 + 41 1 0 0.399761 -2.170743 2.320837 + 42 1 0 0.423989 -1.038989 3.660079 + 43 1 0 1.925494 -1.921880 3.242546 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394805 0.000000 + 3 C 2.409001 1.401158 0.000000 + 4 C 2.813636 2.445897 1.398578 0.000000 + 5 C 2.414254 2.792107 2.397252 1.399100 0.000000 + 6 C 1.393070 2.420424 2.781250 2.440121 1.401203 + 7 H 2.162903 1.091187 2.170060 3.432166 3.883284 + 8 H 3.393465 2.150913 1.093064 2.158850 3.392354 + 9 C 4.309343 3.816403 2.519684 1.496357 2.521612 + 10 H 4.837416 4.560533 3.369295 2.158110 2.718712 + 11 H 4.790558 4.330532 3.089573 2.149420 3.000451 + 12 H 4.835800 4.062170 2.670382 2.163856 3.415171 + 13 H 3.394110 3.882085 3.392885 2.162410 1.090280 + 14 H 2.169804 3.416076 3.872569 3.419586 2.156431 + 15 I 2.089634 3.030282 4.346742 4.902819 4.354155 + 16 Br 4.873129 5.836425 5.934886 5.150260 4.011560 + 17 Ni 3.687353 4.349424 4.573738 4.235107 3.521859 + 18 N 3.602944 4.136238 4.815779 5.043855 4.579241 + 19 C 4.240781 4.962287 5.861375 6.147318 5.543505 + 20 C 4.847763 5.382922 6.433305 6.973337 6.530338 + 21 C 4.866570 5.036694 6.055147 6.818268 6.654925 + 22 C 4.289913 4.185953 5.003535 5.795802 5.833974 + 23 C 3.620866 3.681993 4.303056 4.820128 4.736584 + 24 C 3.720926 3.443201 3.566528 3.966536 4.178152 + 25 C 4.441628 3.721631 3.600930 4.246011 4.862746 + 26 C 5.125791 4.289112 3.691176 4.094374 4.946129 + 27 C 5.179551 4.569275 3.753461 3.652205 4.380019 + 28 C 4.557995 4.326984 3.720547 3.345976 3.624130 + 29 N 3.798315 3.777306 3.626215 3.521817 3.516892 + 30 C 4.859496 5.854199 6.710558 6.750838 5.874798 + 31 H 5.636005 6.270598 7.394620 7.926508 7.396353 + 32 H 5.669810 5.734132 6.800633 7.685322 7.599111 + 33 H 4.761067 4.335594 5.036423 5.991174 6.270711 + 34 H 4.834419 4.006458 4.100537 4.992213 5.650077 + 35 H 5.928523 4.921738 4.242849 4.760940 5.781051 + 36 H 6.012412 5.358396 4.343450 4.064591 4.890769 + 37 C 5.242874 5.260058 4.559669 3.738730 3.709319 + 38 H 5.488042 6.435047 7.116746 7.004790 6.114021 + 39 H 4.286736 5.448169 6.292184 6.216168 5.196626 + 40 H 5.632646 6.648059 7.614335 7.730689 6.842762 + 41 H 4.704811 4.932218 4.299006 3.275024 2.920337 + 42 H 5.888224 6.045369 5.502632 4.736471 4.525247 + 43 H 6.005527 5.869372 4.952481 4.053811 4.251673 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.410412 0.000000 + 8 H 3.874133 2.480229 0.000000 + 9 C 3.814012 4.688592 2.729108 0.000000 + 10 H 4.093653 5.499724 3.681772 1.098699 0.000000 + 11 H 4.266330 5.174614 3.242060 1.098875 1.767508 + 12 H 4.586999 4.753128 2.443243 1.102932 1.782474 + 13 H 2.148820 4.973252 4.304160 2.740010 2.546776 + 14 H 1.091630 4.321214 4.965418 4.677233 4.788783 + 15 I 3.036136 3.103496 5.179998 6.397845 6.901237 + 16 Br 3.828499 6.733460 6.892340 5.896613 5.397813 + 17 Ni 3.196225 5.069920 5.409512 5.200869 4.970141 + 18 N 3.840997 4.454818 5.529162 6.236302 6.291586 + 19 C 4.566123 5.147513 6.609871 7.426977 7.506497 + 20 C 5.488851 5.281595 7.056201 8.296634 8.504869 + 21 C 5.739903 4.714330 6.487924 8.090219 8.413021 + 22 C 5.147202 3.912276 5.335544 6.963431 7.299625 + 23 C 4.171550 3.784505 4.796658 5.952707 6.153089 + 24 C 4.065522 3.726610 3.914000 4.852572 5.010112 + 25 C 4.952095 3.772364 3.538133 4.891539 5.192844 + 26 C 5.406651 4.496761 3.409640 4.301933 4.523609 + 27 C 5.090801 5.073064 3.690054 3.601572 3.521531 + 28 C 4.230935 5.011542 4.052699 3.593651 3.310374 + 29 N 3.656717 4.385367 4.147210 4.259215 4.156135 + 30 C 4.851643 6.200612 7.584165 8.005959 7.955917 + 31 H 6.263010 6.130235 8.043757 9.284687 9.490212 + 32 H 6.660910 5.235923 7.135592 8.956435 9.347476 + 33 H 5.724756 3.873577 5.143238 7.052817 7.478855 + 34 H 5.585276 3.749344 3.901621 5.704830 6.127890 + 35 H 6.299389 4.981456 3.689842 4.777378 5.088641 + 36 H 5.805926 5.896725 4.152233 3.590049 3.376199 + 37 C 4.523584 6.108481 5.013918 3.689958 2.987262 + 38 H 5.280519 6.873833 7.977159 8.128795 7.935822 + 39 H 4.108965 5.916322 7.252914 7.494017 7.450922 + 40 H 5.728669 6.888442 8.477847 9.029434 9.015684 + 41 H 3.767090 5.892416 4.941098 3.375491 2.643163 + 42 H 5.150105 6.858365 5.995635 4.780413 4.041952 + 43 H 5.275714 6.711732 5.242143 3.578615 2.735556 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.770697 0.000000 + 13 H 3.098441 3.761908 0.000000 + 14 H 5.073133 5.531774 2.457628 0.000000 + 15 I 6.832106 6.895137 5.183429 3.128961 0.000000 + 16 Br 6.560508 6.657907 3.618723 3.261191 5.680353 + 17 Ni 6.092058 5.679471 3.728117 3.178614 4.582204 + 18 N 7.136470 6.526885 5.145377 3.950234 3.791740 + 19 C 8.264303 7.774064 6.086704 4.444407 3.733978 + 20 C 9.121435 8.536228 7.203798 5.474190 3.939214 + 21 C 8.936320 8.162012 7.458836 5.979816 4.172905 + 22 C 7.857219 6.933040 6.671479 5.594135 4.215550 + 23 C 6.894028 6.029329 5.472204 4.597636 4.029003 + 24 C 5.871180 4.792540 4.873826 4.705883 4.803134 + 25 C 5.892425 4.522613 5.624508 5.760417 5.622039 + 26 C 5.313820 3.718619 5.572833 6.279127 6.629205 + 27 C 4.671064 3.161597 4.769666 5.880088 6.889083 + 28 C 4.683431 3.581655 3.888871 4.848956 6.205898 + 29 N 5.307566 4.381488 3.967562 4.186883 5.153552 + 30 C 8.778347 8.511952 6.204387 4.392334 4.240341 + 31 H 10.073138 9.567655 8.035710 6.119693 4.402979 + 32 H 9.775518 8.966067 8.449787 6.924118 4.777990 + 33 H 7.937783 6.860168 7.169303 6.317975 4.846023 + 34 H 6.637563 5.270699 6.502333 6.403507 5.730194 + 35 H 5.694221 3.985578 6.424773 7.229187 7.417452 + 36 H 4.572962 3.003998 5.130303 6.596084 7.831722 + 37 C 4.665002 3.931565 3.535372 4.929187 6.939072 + 38 H 8.950999 8.629821 6.298755 4.803477 5.178085 + 39 H 8.173917 8.113013 5.466786 3.489811 3.727357 + 40 H 9.772476 9.536905 7.189131 5.212252 4.647207 + 41 H 4.235143 3.917202 2.556041 4.062681 6.414740 + 42 H 5.736664 5.027528 4.279843 5.382501 7.382321 + 43 H 4.476021 3.682776 3.988118 5.749421 7.827171 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.292179 0.000000 + 18 N 4.010232 1.974017 0.000000 + 19 C 4.527329 2.961313 1.343428 0.000000 + 20 C 5.919220 4.256622 2.379710 1.397347 0.000000 + 21 C 6.708547 4.735018 2.768757 2.411011 1.391005 + 22 C 6.343556 4.154650 2.394763 2.759844 2.397911 + 23 C 5.054343 2.808801 1.347466 2.335395 2.735438 + 24 C 5.042404 2.810902 2.376647 3.637160 4.206977 + 25 C 6.321006 4.156028 3.687461 4.854876 5.168796 + 26 C 6.668684 4.737576 4.765205 6.027788 6.484293 + 27 C 5.869120 4.261908 4.861553 6.197913 6.921919 + 28 C 4.482529 2.968375 3.932608 5.265077 6.194909 + 29 N 3.988073 1.981135 2.594628 3.932557 4.858821 + 30 C 3.954186 3.181650 2.420326 1.489505 2.527876 + 31 H 6.529472 5.115743 3.359368 2.154921 1.091142 + 32 H 7.787963 5.828542 3.863148 3.407724 2.162491 + 33 H 7.214821 4.967207 3.381352 3.851266 3.393617 + 34 H 7.195612 4.963772 4.104846 5.084062 5.100065 + 35 H 7.742700 5.828365 5.765670 6.986372 7.319251 + 36 H 6.468586 5.120549 5.905214 7.245734 8.005240 + 37 C 3.898579 3.190054 4.724550 5.969225 7.092207 + 38 H 3.539938 3.006346 2.708120 2.138700 3.268148 + 39 H 3.392450 3.014920 2.725714 2.132638 3.235379 + 40 H 4.894294 4.277854 3.344985 2.149348 2.642250 + 41 H 3.173393 2.902235 4.649100 5.812542 7.017807 + 42 H 3.656805 3.134217 4.717913 5.867261 7.039578 + 43 H 4.818418 4.282765 5.775579 7.042789 8.130341 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390170 0.000000 + 23 C 2.395293 1.395398 0.000000 + 24 C 3.779985 2.532756 1.475889 0.000000 + 25 C 4.414022 3.028292 2.533129 1.394974 0.000000 + 26 C 5.794320 4.412725 3.779496 2.394234 1.389036 + 27 C 6.483687 5.167353 4.206546 2.734805 2.397012 + 28 C 6.024564 4.851384 3.634550 2.333171 2.757472 + 29 N 4.762376 3.684212 2.373811 1.345107 2.392445 + 30 C 3.793316 4.248252 3.676283 4.785292 6.107292 + 31 H 2.163606 3.395391 3.826142 5.296229 6.249162 + 32 H 1.094400 2.161084 3.395263 4.685776 5.106598 + 33 H 2.159442 1.091633 2.168914 2.792099 2.745896 + 34 H 4.098944 2.744001 2.789397 2.165272 1.089663 + 35 H 6.490270 5.103129 4.683017 3.391779 2.157621 + 36 H 7.571514 6.247857 5.295733 3.825513 3.395269 + 37 C 7.151455 6.103018 4.781788 3.675001 4.248051 + 38 H 4.442742 4.740924 3.996479 4.910680 6.262902 + 39 H 4.403339 4.715341 3.999199 4.948371 6.293458 + 40 H 4.028124 4.787449 4.481163 5.717867 6.985724 + 41 H 7.214215 6.268796 4.906861 3.985393 4.737548 + 42 H 7.217827 6.275409 4.941936 4.009342 4.722688 + 43 H 8.107017 6.984874 5.717237 4.481706 4.789165 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.390920 0.000000 + 28 C 2.409593 1.397001 0.000000 + 29 N 2.767155 2.379613 1.343129 0.000000 + 30 C 7.157104 7.099091 5.973583 4.727854 0.000000 + 31 H 7.572175 8.005490 7.243082 5.902946 2.745903 + 32 H 6.492150 7.320394 6.985000 5.764940 4.686505 + 33 H 4.098912 5.100445 5.083391 4.104865 5.339223 + 34 H 2.158210 3.391805 3.846871 3.375985 6.464891 + 35 H 1.092230 2.161107 3.404871 3.859375 8.176508 + 36 H 2.164959 1.091212 2.154214 3.358915 8.080622 + 37 C 3.794878 2.530138 1.491728 2.420845 6.350920 + 38 H 7.195061 6.992457 5.793898 4.648698 1.097960 + 39 H 7.255841 7.089703 5.906307 4.733148 1.100561 + 40 H 8.108274 8.132390 7.042783 5.775556 1.096249 + 41 H 4.450795 3.285134 2.141030 2.691447 6.029351 + 42 H 4.404982 3.230206 2.140199 2.745093 6.115080 + 43 H 4.031730 2.646220 2.152449 3.346578 7.448568 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505124 0.000000 + 33 H 4.308562 2.497577 0.000000 + 34 H 6.131535 4.588165 2.095502 0.000000 + 35 H 8.394639 7.065649 4.585253 2.495571 0.000000 + 36 H 9.086383 8.395740 6.132126 4.308302 2.506886 + 37 C 8.073645 8.172723 6.464663 5.336921 4.687339 + 38 H 3.536949 5.370671 5.807289 6.732148 8.240733 + 39 H 3.496117 5.321352 5.779590 6.733288 8.295126 + 40 H 2.399161 4.733830 5.865751 7.230822 9.097790 + 41 H 7.949672 8.265740 6.737162 5.801242 5.381600 + 42 H 7.967543 8.254947 6.727019 5.784528 5.319269 + 43 H 9.130385 9.098591 7.233434 5.866040 4.737359 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747211 0.000000 + 38 H 7.915438 6.001725 0.000000 + 39 H 8.028433 6.156950 1.757548 0.000000 + 40 H 9.132134 7.444098 1.790955 1.788983 0.000000 + 41 H 3.564414 1.100507 5.746968 5.657595 7.119125 + 42 H 3.479561 1.102048 5.591070 6.030513 7.182766 + 43 H 2.402419 1.098318 7.090383 7.234869 8.542086 + 41 42 43 + 41 H 0.000000 + 42 H 1.753574 0.000000 + 43 H 1.799818 1.791186 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1728844 0.1352975 0.1204124 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3605.8821103314 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3605.8098667757 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24488 LenP2D= 63693. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.30D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.011723 0.011669 -0.003824 + Rot= 0.999998 -0.001614 0.001044 0.000158 Ang= -0.22 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7799 S= 0.5148 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25973269 A.U. after 25 cycles + NFock= 25 Conv=0.40D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7803 S= 0.5151 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7803, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24488 LenP2D= 63693. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000655613 0.001245251 -0.000909734 + 2 6 0.003619772 -0.004660152 0.004283125 + 3 6 -0.004022106 0.005083675 -0.004543217 + 4 6 -0.001974800 0.001169580 -0.001071850 + 5 6 -0.003265099 0.005556149 -0.004935479 + 6 6 0.002368190 -0.004752863 0.004124219 + 7 1 0.000623164 -0.000020809 0.000089181 + 8 1 0.000433512 -0.000232441 0.000033888 + 9 6 0.003618524 0.001842533 0.001974949 + 10 1 -0.000303306 -0.000361198 0.000578311 + 11 1 0.000237934 -0.002310479 -0.001173193 + 12 1 -0.002192309 -0.000672930 -0.000222859 + 13 1 -0.001254155 -0.001302416 0.000996760 + 14 1 0.000452861 0.000273887 -0.000070780 + 15 53 0.001010789 -0.000828576 0.000816504 + 16 35 0.000018295 0.000018864 0.000038944 + 17 28 0.000062610 -0.000353196 0.000078863 + 18 7 0.000328522 0.000598871 -0.000354084 + 19 6 0.000605656 0.000947109 -0.000584883 + 20 6 0.000842474 0.000579296 -0.000271639 + 21 6 -0.000512658 0.000821691 -0.000380677 + 22 6 0.000606749 -0.000027037 0.000041803 + 23 6 -0.000540733 0.001175843 -0.000606043 + 24 6 0.000125323 0.000224565 -0.000248334 + 25 6 0.000018936 0.000004200 -0.000058018 + 26 6 0.000031844 0.000144625 -0.000092093 + 27 6 -0.000043516 -0.000123128 0.000120715 + 28 6 0.000136701 -0.000285649 0.000283182 + 29 7 0.000094035 -0.000428182 0.000267438 + 30 6 -0.000016414 -0.000538118 -0.001083857 + 31 1 -0.000040875 -0.000187876 0.000071935 + 32 1 0.000124967 -0.001427884 0.000877802 + 33 1 -0.001095385 -0.000773960 0.000441756 + 34 1 -0.000020617 -0.000074969 -0.000020988 + 35 1 -0.000036751 0.000000075 0.000007689 + 36 1 -0.000036722 0.000002941 0.000001823 + 37 6 0.000201360 0.000123638 0.000601451 + 38 1 -0.000146740 -0.000333558 0.001673337 + 39 1 -0.000071961 -0.000637806 0.000089696 + 40 1 -0.000557394 0.000485945 -0.000187689 + 41 1 -0.000068974 -0.000037843 0.000011213 + 42 1 0.000430481 -0.000125935 -0.000534656 + 43 1 -0.000447798 0.000198266 -0.000154512 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005556149 RMS 0.001514197 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 96 Step number 1 out of a maximum of 40 + Point Number: 96 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26673 + NET REACTION COORDINATE UP TO THIS POINT = 26.24493 + # OF POINTS ALONG THE PATH = 96 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.575021 -1.047127 -2.139080 + 2 6 0 0.754194 -0.683071 -2.355822 + 3 6 0 1.765745 -1.333166 -1.667336 + 4 6 0 1.479021 -2.362221 -0.760479 + 5 6 0 0.134144 -2.689562 -0.545494 + 6 6 0 -0.894282 -2.045745 -1.215714 + 7 1 0 1.000077 0.109856 -3.065632 + 8 1 0 2.806097 -1.043078 -1.839673 + 9 6 0 2.580499 -3.107108 -0.061111 + 10 1 0 2.291343 -3.382132 0.965424 + 11 1 0 2.813765 -4.048808 -0.591679 + 12 1 0 3.496730 -2.509980 -0.015471 + 13 1 0 -0.134545 -3.468862 0.176971 + 14 1 0 -1.934392 -2.316982 -1.014800 + 15 53 0 -2.092029 -0.100913 -3.213783 + 16 35 0 -2.751835 -1.974074 2.128363 + 17 28 0 -1.503339 -0.226846 1.328612 + 18 7 0 -1.715514 1.411383 0.238332 + 19 6 0 -2.886262 1.926162 -0.172355 + 20 6 0 -2.915535 3.060285 -0.991059 + 21 6 0 -1.722213 3.643781 -1.400975 + 22 6 0 -0.518941 3.094223 -0.973363 + 23 6 0 -0.552495 1.977000 -0.138913 + 24 6 0 0.652388 1.337676 0.428665 + 25 6 0 1.954120 1.764293 0.166220 + 26 6 0 3.007859 1.112998 0.794617 + 27 6 0 2.733751 0.064867 1.667491 + 28 6 0 1.409490 -0.322128 1.886356 + 29 7 0 0.402245 0.309432 1.260951 + 30 6 0 -4.129621 1.227604 0.270506 + 31 1 0 -3.878724 3.462520 -1.310710 + 32 1 0 -1.725545 4.514399 -2.054890 + 33 1 0 0.429393 3.531604 -1.278506 + 34 1 0 2.142724 2.591218 -0.517311 + 35 1 0 4.038105 1.424375 0.608792 + 36 1 0 3.537848 -0.460082 2.185421 + 37 6 0 1.045446 -1.422763 2.824501 + 38 1 0 -4.162606 1.151098 1.371475 + 39 1 0 -4.135670 0.190772 -0.101635 + 40 1 0 -5.029312 1.746878 -0.086620 + 41 1 0 0.404167 -2.161359 2.320222 + 42 1 0 0.443082 -1.028746 3.657611 + 43 1 0 1.935649 -1.917670 3.231882 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395108 0.000000 + 3 C 2.404900 1.385594 0.000000 + 4 C 2.801625 2.426941 1.401269 0.000000 + 5 C 2.395835 2.772680 2.400096 1.400737 0.000000 + 6 C 1.397058 2.423675 2.790605 2.437205 1.386130 + 7 H 2.162877 1.092255 2.150300 3.413837 3.864928 + 8 H 3.394351 2.146235 1.093702 2.160076 3.394870 + 9 C 4.303346 3.804871 2.527975 1.502407 2.528562 + 10 H 4.827653 4.547355 3.377268 2.163059 2.723240 + 11 H 4.784183 4.322294 3.103240 2.157455 3.005005 + 12 H 4.819628 4.041825 2.666432 2.155927 3.408836 + 13 H 3.379780 3.868531 3.402024 2.169577 1.096111 + 14 H 2.173575 3.420014 3.883904 3.423173 2.153580 + 15 I 2.086054 3.029189 4.335016 4.887189 4.333211 + 16 Br 4.879428 5.836681 5.935202 5.137724 3.998788 + 17 Ni 3.682326 4.345072 4.570181 4.221208 3.501228 + 18 N 3.605147 4.149196 4.825276 5.044083 4.566549 + 19 C 4.248564 4.982825 5.873615 6.147505 5.528743 + 20 C 4.864853 5.416844 6.455551 6.983471 6.523788 + 21 C 4.885230 5.076019 6.083322 6.835949 6.655009 + 22 C 4.302653 4.219006 5.030224 5.814633 5.836245 + 23 C 3.625813 3.701093 4.320591 4.831380 4.734298 + 24 C 3.713103 3.441969 3.572980 3.973239 4.175669 + 25 C 4.428888 3.713503 3.604395 4.255891 4.863710 + 26 C 5.109770 4.269676 3.686160 4.102781 4.951120 + 27 C 5.164735 4.545888 3.743341 3.655153 4.386586 + 28 C 4.546212 4.307641 3.711852 3.342537 3.625624 + 29 N 3.788867 3.766958 3.623827 3.518999 3.511280 + 30 C 4.859598 5.865145 6.713279 6.738445 5.847199 + 31 H 5.651334 6.304135 7.415242 7.933209 7.384902 + 32 H 5.679909 5.766573 6.821534 7.696275 7.591691 + 33 H 4.765943 4.362291 5.059942 6.008930 6.271155 + 34 H 4.822222 4.003637 4.106758 5.003618 5.649940 + 35 H 5.911012 4.900443 4.236557 4.770967 5.787726 + 36 H 5.996801 5.331167 4.329707 4.066353 4.900375 + 37 C 5.234897 5.240965 4.550105 3.731306 3.713774 + 38 H 5.479686 6.436756 7.109942 6.979727 6.073508 + 39 H 4.285067 5.454881 6.292893 6.202951 5.169589 + 40 H 5.644446 6.671047 7.626148 7.726395 6.823037 + 41 H 4.699543 4.916629 4.294231 3.269002 2.926473 + 42 H 5.885448 6.031389 5.495195 4.729782 4.529883 + 43 H 5.992374 5.843159 4.936887 4.042905 4.255562 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.414294 0.000000 + 8 H 3.884260 2.468591 0.000000 + 9 C 3.812310 4.676937 2.733934 0.000000 + 10 H 4.085524 5.487327 3.688457 1.101374 0.000000 + 11 H 4.260434 5.167629 3.254529 1.105764 1.772555 + 12 H 4.575707 4.732896 2.440592 1.094589 1.782067 + 13 H 2.131205 4.960752 4.312616 2.749366 2.552277 + 14 H 1.093510 4.325108 4.977498 4.681673 4.786718 + 15 I 3.034674 3.102819 5.173731 6.388198 6.888115 + 16 Br 3.826028 6.737743 6.892218 5.874636 5.363646 + 17 Ni 3.186368 5.068514 5.410685 5.187001 4.948469 + 18 N 3.839324 4.470412 5.548645 6.241968 6.289782 + 19 C 4.564277 5.174326 6.633197 7.431801 7.502008 + 20 C 5.496132 5.323617 7.091884 8.313118 8.511412 + 21 C 5.752434 4.761363 6.531823 8.116839 8.430417 + 22 C 5.159349 3.948601 5.378070 6.992513 7.321186 + 23 C 4.178372 3.802944 4.826344 5.972425 6.166625 + 24 C 4.067396 3.720019 3.930880 4.869662 5.025025 + 25 C 4.953739 3.753962 3.553985 4.916765 5.219017 + 26 C 5.407938 4.465311 3.410111 4.327147 4.555081 + 27 C 5.092169 5.040843 3.678719 3.615658 3.545480 + 28 C 4.230965 4.987626 4.043956 3.594441 3.315027 + 29 N 3.655368 4.372248 4.149899 4.262088 4.157364 + 30 C 4.836433 6.220368 7.596911 7.995337 7.934819 + 31 H 6.265533 6.174367 8.078803 9.297477 9.492091 + 32 H 6.665636 5.277368 7.174097 8.978004 9.360176 + 33 H 5.732615 3.902289 5.185687 7.083912 7.503454 + 34 H 5.586824 3.735872 3.923878 5.733296 6.156419 + 35 H 6.300715 4.945601 3.687974 4.807050 5.126488 + 36 H 5.807394 5.859920 4.132399 3.601412 3.403019 + 37 C 4.524819 6.086431 4.999857 3.676978 2.974483 + 38 H 5.253122 6.886609 7.980520 8.102721 7.897373 + 39 H 4.092649 5.930238 7.261632 7.482285 7.430394 + 40 H 5.723400 6.921552 8.500041 9.026132 9.000307 + 41 H 3.768579 5.875453 4.931993 3.361787 2.624348 + 42 H 5.154816 6.841684 5.983659 4.766239 4.025216 + 43 H 5.273142 6.681680 5.219508 3.560113 2.721764 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.779452 0.000000 + 13 H 3.101563 3.760672 0.000000 + 14 H 5.071809 5.525667 2.446752 0.000000 + 15 I 6.821153 6.875103 5.164498 3.125914 0.000000 + 16 Br 6.532921 6.627804 3.590616 3.265773 5.699351 + 17 Ni 6.077195 5.658618 3.702775 3.169552 4.582114 + 18 N 7.142617 6.527557 5.130305 3.939411 3.787599 + 19 C 8.268399 7.774739 6.066322 4.429452 3.740338 + 20 C 9.139124 8.549665 7.192215 5.466096 3.951182 + 21 C 8.966939 8.186927 7.456561 5.977027 4.176814 + 22 C 7.891483 6.960622 6.674213 5.593421 4.207491 + 23 C 6.917157 6.045200 5.471003 4.595117 4.017800 + 24 C 5.892951 4.805414 4.877031 4.704418 4.782133 + 25 C 5.924994 4.547754 5.634586 5.759526 5.592382 + 26 C 5.348245 3.744490 5.590137 6.282085 6.599220 + 27 C 4.693887 3.169280 4.789156 5.887228 6.866037 + 28 C 4.690501 3.572145 3.899741 4.855687 6.190395 + 29 N 5.314314 4.376549 3.967199 4.187717 5.139361 + 30 C 8.763247 8.497797 6.166537 4.362927 4.249355 + 31 H 10.085955 9.578399 8.017240 6.104969 4.417242 + 32 H 9.801778 8.987396 8.440672 6.913261 4.772678 + 33 H 7.976190 6.892355 7.172375 6.313713 4.826805 + 34 H 6.674262 5.301641 6.510957 6.400062 5.696636 + 35 H 5.735493 4.020192 6.445251 7.232187 7.383572 + 36 H 4.595164 3.007939 5.154910 6.605672 7.808708 + 37 C 4.657612 3.905928 3.548002 4.941588 6.931948 + 38 H 8.919796 8.601892 6.244689 4.763069 5.184536 + 39 H 8.155295 8.096606 5.429507 3.459527 3.734570 + 40 H 9.765189 9.529916 7.157665 5.191821 4.671308 + 41 H 4.224666 3.891137 2.567743 4.076206 6.411057 + 42 H 5.726900 5.001035 4.289834 5.398459 7.382663 + 43 H 4.464578 3.651453 4.003047 5.759425 7.814691 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.291539 0.000000 + 18 N 4.013415 1.979273 0.000000 + 19 C 4.530256 2.966618 1.343247 0.000000 + 20 C 5.924724 4.263848 2.381245 1.399059 0.000000 + 21 C 6.713914 4.741340 2.769652 2.411376 1.390150 + 22 C 6.347768 4.159042 2.394148 2.758657 2.396900 + 23 C 5.058520 2.813302 1.347164 2.334561 2.735620 + 24 C 5.044342 2.811546 2.376682 3.637249 4.208690 + 25 C 6.322294 4.155696 3.687270 4.854908 5.170341 + 26 C 6.669555 4.736163 4.765369 6.028012 6.485920 + 27 C 5.870378 4.260618 4.863287 6.199516 6.924943 + 28 C 4.483761 2.967276 3.935314 5.267502 6.198877 + 29 N 3.989364 1.980763 2.597104 3.934776 4.862756 + 30 C 3.949768 3.183139 2.421306 1.493336 2.534615 + 31 H 6.530977 5.120537 3.359490 2.154352 1.091652 + 32 H 7.788014 5.828968 3.858455 3.404434 2.159227 + 33 H 7.213838 4.965729 3.375909 3.846373 3.390179 + 34 H 7.197096 4.964140 4.104755 5.084486 5.102004 + 35 H 7.743503 5.826858 5.765548 6.986333 7.320440 + 36 H 6.469585 5.118797 5.906890 7.247238 8.008068 + 37 C 3.899730 3.188135 4.726897 5.971161 7.095462 + 38 H 3.511390 2.995374 2.709246 2.147833 3.283557 + 39 H 3.402124 3.024761 2.731781 2.139533 3.242516 + 40 H 4.892702 4.281466 3.346551 2.152244 2.647849 + 41 H 3.167370 2.892094 4.646698 5.809276 7.017875 + 42 H 3.666024 3.139400 4.722842 5.872363 7.043480 + 43 H 4.815957 4.278780 5.777104 7.043771 8.133096 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390227 0.000000 + 23 C 2.395663 1.394855 0.000000 + 24 C 3.782120 2.534394 1.477369 0.000000 + 25 C 4.416333 3.030412 2.534061 1.394771 0.000000 + 26 C 5.796471 4.414672 3.780753 2.394295 1.389041 + 27 C 6.486888 5.170214 4.209365 2.736203 2.397850 + 28 C 6.028478 4.854719 3.638280 2.335169 2.758377 + 29 N 4.766241 3.687249 2.377378 1.346312 2.392357 + 30 C 3.798339 4.250705 3.677642 4.785890 6.108258 + 31 H 2.165997 3.396703 3.826707 5.298242 6.251989 + 32 H 1.088849 2.154645 3.389013 4.681258 5.102582 + 33 H 2.158006 1.088004 2.163232 2.788813 2.745071 + 34 H 4.102011 2.746900 2.790099 2.165027 1.089307 + 35 H 6.492010 5.104731 4.683809 3.391614 2.157408 + 36 H 7.574442 6.250483 5.298377 3.826749 3.396058 + 37 C 7.154331 6.105263 4.784728 3.676213 4.248466 + 38 H 4.455947 4.748715 3.999536 4.909975 6.264421 + 39 H 4.408666 4.719181 4.003891 4.951980 6.295495 + 40 H 4.032701 4.790104 4.483033 5.719674 6.988029 + 41 H 7.215847 6.270644 4.908009 3.985329 4.738441 + 42 H 7.218746 6.274574 4.943609 4.008722 4.719546 + 43 H 8.110059 6.987716 5.720277 4.483533 4.791188 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391266 0.000000 + 28 C 2.409619 1.396902 0.000000 + 29 N 2.766298 2.379287 1.343332 0.000000 + 30 C 7.157615 7.099958 5.974478 4.728830 0.000000 + 31 H 7.574806 8.008655 7.246379 5.906107 2.749190 + 32 H 6.488015 7.317088 6.982396 5.762294 4.689358 + 33 H 4.098290 5.099728 5.082144 4.102678 5.337834 + 34 H 2.157487 3.391919 3.847445 3.376096 6.467025 + 35 H 1.092197 2.161121 3.404712 3.858483 8.177097 + 36 H 2.165595 1.091053 2.153690 3.358393 8.081168 + 37 C 3.794940 2.530235 1.491322 2.420515 6.350484 + 38 H 7.193732 6.987650 5.786514 4.643111 1.104116 + 39 H 7.258359 7.094689 5.913034 4.739557 1.101611 + 40 H 8.110148 8.134569 7.044969 5.777890 1.098466 + 41 H 4.452875 3.287720 2.140487 2.688284 6.020103 + 42 H 4.400214 3.225482 2.137895 2.745245 6.121536 + 43 H 4.034209 2.648536 2.152450 3.346025 7.446476 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.509270 0.000000 + 33 H 4.308791 2.492472 0.000000 + 34 H 6.135674 4.585442 2.097438 0.000000 + 35 H 8.397304 7.061382 4.585315 2.494414 0.000000 + 36 H 9.089295 8.392199 6.131463 4.308313 2.507428 + 37 C 8.075482 8.169255 6.462193 5.337018 4.687384 + 38 H 3.552095 5.384332 5.811683 6.737851 8.240633 + 39 H 3.497459 5.321434 5.778061 6.734476 8.296812 + 40 H 2.401183 4.737947 5.865433 7.234398 9.099762 + 41 H 7.947002 8.260934 6.735080 5.801824 5.384421 + 42 H 7.970803 8.249974 6.720285 5.781254 5.313878 + 43 H 9.131732 9.095374 7.232358 5.867657 4.740274 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747225 0.000000 + 38 H 7.909197 5.988309 0.000000 + 39 H 8.033500 6.165203 1.758695 0.000000 + 40 H 9.133951 7.444725 1.797824 1.794516 0.000000 + 41 H 3.568259 1.100481 5.720831 5.657564 7.112657 + 42 H 3.473946 1.100983 5.584845 6.048481 7.188215 + 43 H 2.405553 1.096975 7.075815 7.240082 8.541197 + 41 42 43 + 41 H 0.000000 + 42 H 1.752978 0.000000 + 43 H 1.798873 1.788627 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1728583 0.1353613 0.1205100 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.5356702338 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3606.4634092027 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24484 LenP2D= 63696. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.015872 0.006817 0.000746 + Rot= 0.999999 -0.000764 0.001142 -0.000328 Ang= -0.16 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7803 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25975695 A.U. after 22 cycles + NFock= 22 Conv=0.70D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7799 S= 0.5148 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7799, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24484 LenP2D= 63696. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000446449 -0.000757272 0.000410934 + 2 6 -0.004386200 0.004615045 -0.004248847 + 3 6 0.003527780 -0.005175281 0.004662010 + 4 6 -0.000040756 0.000093275 0.000121443 + 5 6 0.004240576 -0.005708369 0.005068736 + 6 6 -0.004615902 0.005363887 -0.004807450 + 7 1 -0.000511198 -0.000236189 0.000071672 + 8 1 -0.000308019 0.000167216 -0.000135366 + 9 6 -0.004410295 -0.002783684 -0.000438673 + 10 1 0.000410636 0.000329787 -0.000969114 + 11 1 0.000090959 0.001922993 0.000827559 + 12 1 0.002915172 0.001138521 0.000095891 + 13 1 0.001080776 0.001182957 -0.000954639 + 14 1 0.002021510 0.000132370 -0.000039858 + 15 53 0.000453450 -0.000227603 0.000266213 + 16 35 -0.000072696 -0.000107281 0.000032263 + 17 28 0.000072344 0.000481641 -0.000181110 + 18 7 0.000094555 0.000335196 -0.000122284 + 19 6 -0.000631636 -0.000046934 0.000025111 + 20 6 -0.000498263 -0.001170475 0.000643538 + 21 6 0.000162094 -0.002311848 0.001098830 + 22 6 -0.000891380 -0.001292720 0.000800282 + 23 6 -0.000039800 -0.000030886 0.000024905 + 24 6 -0.000138944 -0.000165463 0.000204219 + 25 6 -0.000010709 -0.000101161 0.000070378 + 26 6 0.000159811 -0.000242211 0.000114531 + 27 6 -0.000051490 0.000163826 -0.000147505 + 28 6 0.000077556 0.000210593 -0.000104885 + 29 7 -0.000253847 0.000448943 -0.000334660 + 30 6 0.000202516 0.000782341 0.001670430 + 31 1 0.000454458 0.000076814 0.000067802 + 32 1 -0.000247191 0.001931914 -0.001056357 + 33 1 0.000952149 0.000602023 -0.000324436 + 34 1 -0.000016239 0.000205559 -0.000139730 + 35 1 -0.000008738 0.000010535 -0.000002115 + 36 1 0.000112468 0.000016612 0.000034352 + 37 6 -0.000309226 0.000099672 -0.000107720 + 38 1 0.000149408 0.000435418 -0.002259150 + 39 1 0.000041498 0.000305354 -0.000305413 + 40 1 0.000424570 -0.000574073 0.000272625 + 41 1 -0.000079484 -0.000082147 0.000043866 + 42 1 -0.000030947 0.000084917 0.000002964 + 43 1 0.000355123 -0.000123811 0.000048757 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005708369 RMS 0.001649005 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 97 Step number 1 out of a maximum of 40 + Point Number: 97 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26691 + NET REACTION COORDINATE UP TO THIS POINT = 26.51183 + # OF POINTS ALONG THE PATH = 97 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.562065 -1.029884 -2.150025 + 2 6 0 0.770447 -0.675574 -2.359990 + 3 6 0 1.772965 -1.352850 -1.653804 + 4 6 0 1.469690 -2.377265 -0.749759 + 5 6 0 0.124599 -2.694569 -0.541741 + 6 6 0 -0.894478 -2.021528 -1.229700 + 7 1 0 1.028945 0.111492 -3.068440 + 8 1 0 2.817852 -1.071683 -1.819149 + 9 6 0 2.556578 -3.132006 -0.047345 + 10 1 0 2.263947 -3.403006 0.976426 + 11 1 0 2.786853 -4.070953 -0.575275 + 12 1 0 3.492470 -2.548116 0.002698 + 13 1 0 -0.152192 -3.466170 0.177315 + 14 1 0 -1.922348 -2.290415 -1.026748 + 15 53 0 -2.065551 -0.083228 -3.225825 + 16 35 0 -2.739034 -1.979595 2.127688 + 17 28 0 -1.499425 -0.223112 1.328396 + 18 7 0 -1.717809 1.414602 0.242894 + 19 6 0 -2.891469 1.921701 -0.168782 + 20 6 0 -2.923531 3.054164 -0.983956 + 21 6 0 -1.732410 3.641456 -1.391671 + 22 6 0 -0.527020 3.095930 -0.966903 + 23 6 0 -0.557217 1.982144 -0.134253 + 24 6 0 0.651099 1.345527 0.427781 + 25 6 0 1.951383 1.774169 0.159380 + 26 6 0 3.009086 1.123001 0.782148 + 27 6 0 2.739402 0.073716 1.654904 + 28 6 0 1.416429 -0.315494 1.878325 + 29 7 0 0.405253 0.315835 1.258315 + 30 6 0 -4.130655 1.214964 0.268316 + 31 1 0 -3.883876 3.460726 -1.301486 + 32 1 0 -1.743719 4.527821 -2.035547 + 33 1 0 0.420495 3.541887 -1.269173 + 34 1 0 2.134798 2.603257 -0.524341 + 35 1 0 4.038108 1.436599 0.593078 + 36 1 0 3.546852 -0.449515 2.170088 + 37 6 0 1.056192 -1.415600 2.818414 + 38 1 0 -4.164351 1.133267 1.363189 + 39 1 0 -4.131374 0.181481 -0.115298 + 40 1 0 -5.033718 1.728863 -0.084636 + 41 1 0 0.407826 -2.152470 2.320105 + 42 1 0 0.462151 -1.016928 3.654817 + 43 1 0 1.948823 -1.912637 3.219566 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394708 0.000000 + 3 C 2.408922 1.400872 0.000000 + 4 C 2.811443 2.444900 1.399535 0.000000 + 5 C 2.414386 2.792756 2.398750 1.397578 0.000000 + 6 C 1.393146 2.420976 2.782490 2.438480 1.401709 + 7 H 2.162761 1.090044 2.167732 3.429935 3.882786 + 8 H 3.396330 2.154362 1.094615 2.160018 3.393985 + 9 C 4.308841 3.817414 2.521935 1.498113 2.519981 + 10 H 4.836604 4.560822 3.370803 2.159329 2.717264 + 11 H 4.789905 4.333555 3.095041 2.152659 2.997191 + 12 H 4.835131 4.061787 2.670085 2.164952 3.414735 + 13 H 3.394112 3.882860 3.394900 2.162332 1.090423 + 14 H 2.168193 3.411216 3.863621 3.404437 2.142093 + 15 I 2.077011 3.023810 4.337902 4.887887 4.338221 + 16 Br 4.892850 5.844330 5.920357 5.113825 3.979628 + 17 Ni 3.691739 4.354450 4.569284 4.216011 3.498995 + 18 N 3.610723 4.163563 4.841669 5.052106 4.571149 + 19 C 4.250095 4.995684 5.889390 6.151289 5.526817 + 20 C 4.859598 5.426776 6.475149 6.989684 6.521854 + 21 C 4.875062 5.083176 6.107328 6.847664 6.657031 + 22 C 4.292243 4.224731 5.055038 5.830083 5.842537 + 23 C 3.624317 3.712150 4.342921 4.846819 4.743686 + 24 C 3.709370 3.445397 3.587871 3.989471 4.188025 + 25 C 4.417407 3.707165 3.619077 4.277028 4.878353 + 26 C 5.097614 4.256689 3.686691 4.119265 4.964553 + 27 C 5.157044 4.534048 3.730501 3.660858 4.396117 + 28 C 4.544490 4.302355 3.698535 3.340743 3.631190 + 29 N 3.789914 3.769402 3.624305 3.523944 3.518736 + 30 C 4.860304 5.873919 6.718701 6.730858 5.835051 + 31 H 5.649781 6.316021 7.436026 7.940227 7.384628 + 32 H 5.683089 5.788057 6.862586 7.723954 7.608217 + 33 H 4.758404 4.370277 5.092697 6.033818 6.285705 + 34 H 4.807872 3.997723 4.130059 5.029790 5.666406 + 35 H 5.896587 4.884618 4.237968 4.790150 5.802578 + 36 H 5.990276 5.318000 4.311013 4.068947 4.909796 + 37 C 5.239553 5.238812 4.529727 3.718553 3.714064 + 38 H 5.477076 6.440978 7.108779 6.966406 6.056086 + 39 H 4.283396 5.459032 6.291453 6.190448 5.154301 + 40 H 5.645547 6.681833 7.634801 7.719910 6.810575 + 41 H 4.709878 4.920976 4.277260 3.256095 2.926475 + 42 H 5.894521 6.032368 5.478369 4.718680 4.532055 + 43 H 5.993022 5.835266 4.908566 4.025045 4.252840 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.410322 0.000000 + 8 H 3.876990 2.482100 0.000000 + 9 C 3.813255 4.688386 2.729923 0.000000 + 10 H 4.092813 5.498897 3.681999 1.098718 0.000000 + 11 H 4.263873 5.176772 3.247122 1.101525 1.768434 + 12 H 4.587092 4.751249 2.440100 1.104231 1.785568 + 13 H 2.148876 4.972894 4.305878 2.738534 2.545642 + 14 H 1.081668 4.318309 4.958094 4.661361 4.772382 + 15 I 3.018764 3.104607 5.177200 6.384501 6.886536 + 16 Br 3.830953 6.750560 6.876104 5.839721 5.327413 + 17 Ni 3.184983 5.082990 5.409805 5.177402 4.939492 + 18 N 3.827976 4.495296 5.568290 6.247101 6.292996 + 19 C 4.545610 5.201396 6.654352 7.432087 7.499488 + 20 C 5.471755 5.350370 7.119245 8.317304 8.511644 + 21 C 5.726932 4.785110 6.565158 8.129109 8.438198 + 22 C 5.137360 3.967916 5.411422 7.010089 7.334998 + 23 C 4.164509 3.824226 4.853434 5.988139 6.180001 + 24 C 4.058708 3.726818 3.947964 4.889264 5.044885 + 25 C 4.943256 3.746226 3.572705 4.947682 5.250562 + 26 C 5.401241 4.446475 3.408806 4.358659 4.591048 + 27 C 5.090783 5.023652 3.658843 3.634245 3.574072 + 28 C 4.232099 4.980256 4.025807 3.597345 3.326326 + 29 N 3.652778 4.376250 4.149292 4.268555 4.167012 + 30 C 4.815783 6.242841 7.607102 7.982160 7.919469 + 31 H 6.244738 6.202846 8.107025 9.301421 9.491861 + 32 H 6.653162 5.315872 7.225593 9.006578 9.382504 + 33 H 5.716843 3.921120 5.228271 7.113126 7.528118 + 34 H 5.573391 3.728840 3.955790 5.770500 6.192268 + 35 H 6.293772 4.921147 3.687729 4.845330 5.168789 + 36 H 5.809922 5.839244 4.102748 3.618482 3.434208 + 37 C 4.534257 6.081760 4.972797 3.661938 2.966711 + 38 H 5.231431 6.903165 7.983748 8.084124 7.877206 + 39 H 4.070949 5.945993 7.263970 7.464082 7.412188 + 40 H 5.701746 6.948011 8.514620 9.013437 8.984311 + 41 H 3.783419 5.877732 4.910168 3.343868 2.610460 + 42 H 5.167994 6.840817 5.959582 4.750388 4.014177 + 43 H 5.281305 6.669505 5.181800 3.539624 2.711491 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.775100 0.000000 + 13 H 3.093564 3.762562 0.000000 + 14 H 5.054772 5.517828 2.442462 0.000000 + 15 I 6.817124 6.884085 5.165907 3.118993 0.000000 + 16 Br 6.497324 6.608362 3.564494 3.273233 5.719256 + 17 Ni 6.066467 5.664110 3.695599 3.162168 4.591404 + 18 N 7.145117 6.550407 5.126148 3.921859 3.794263 + 19 C 8.265620 7.795085 6.054137 4.406497 3.747985 + 20 C 9.140176 8.574620 7.179389 5.437713 3.950359 + 21 C 8.976162 8.219151 7.448298 5.946119 4.165138 + 22 C 7.905652 6.996548 6.671648 5.564461 4.192476 + 23 C 6.929451 6.077991 5.472224 4.573279 4.012312 + 24 C 5.908115 4.838858 4.884715 4.685974 4.771830 + 25 C 5.950057 4.591476 5.646813 5.738774 5.571830 + 26 C 5.373002 3.783954 5.605353 6.264387 6.578052 + 27 C 4.706828 3.189185 4.803683 5.874716 6.850819 + 28 C 4.690596 3.579459 3.909062 4.846358 6.183080 + 29 N 5.317705 4.394281 3.972766 4.175138 5.135332 + 30 C 8.746684 8.505490 6.144059 4.340678 4.261335 + 31 H 10.087229 9.602997 8.005885 6.082654 4.423685 + 32 H 9.828397 9.035541 8.445922 6.894775 4.773061 + 33 H 8.002279 6.938503 7.178659 6.289946 4.811483 + 34 H 6.706180 5.353288 6.523847 6.376588 5.670815 + 35 H 5.767479 4.065000 6.462864 7.213979 7.358569 + 36 H 4.607540 3.017394 5.172453 6.597031 7.794171 + 37 C 4.643621 3.891825 3.555338 4.941889 6.932049 + 38 H 8.897235 8.604094 6.217599 4.739195 5.190749 + 39 H 8.133673 8.098618 5.406003 3.438139 3.743404 + 40 H 9.748843 9.539186 7.133463 5.169409 4.686231 + 41 H 4.209938 3.878395 2.575068 4.080461 6.415348 + 42 H 5.711829 4.986516 4.297583 5.405983 7.389472 + 43 H 4.445384 3.624213 4.010364 5.758460 7.810570 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.293629 0.000000 + 18 N 4.014465 1.976895 0.000000 + 19 C 4.529583 2.963031 1.343170 0.000000 + 20 C 5.920735 4.256242 2.376361 1.395712 0.000000 + 21 C 6.707861 4.731589 2.762407 2.407578 1.389213 + 22 C 6.342748 4.150904 2.389236 2.757976 2.396936 + 23 C 5.056884 2.808959 1.345851 2.335289 2.733252 + 24 C 5.043722 2.810069 2.377115 3.638358 4.205999 + 25 C 6.321787 4.154973 3.687713 4.856199 5.168210 + 26 C 6.669143 4.736779 4.766482 6.029820 6.484170 + 27 C 5.869658 4.261733 4.863998 6.200612 6.922100 + 28 C 4.483223 2.968696 3.935900 5.268175 6.195362 + 29 N 3.988903 1.980700 2.597260 3.934944 4.858707 + 30 C 3.949567 3.180441 2.421224 1.492017 2.531401 + 31 H 6.531997 5.115911 3.356126 2.153250 1.090128 + 32 H 7.789072 5.826418 3.857991 3.404997 2.160894 + 33 H 7.211661 4.960713 3.374023 3.847722 3.391421 + 34 H 7.196530 4.962718 4.104160 5.084712 5.099143 + 35 H 7.743066 5.827487 5.766601 6.988189 7.319015 + 36 H 6.469568 5.120998 5.908102 7.248790 8.005600 + 37 C 3.898581 3.189570 4.726354 5.970338 7.090487 + 38 H 3.507976 2.990453 2.705509 2.142147 3.276976 + 39 H 3.411722 3.029043 2.733896 2.137426 3.235083 + 40 H 4.890052 4.277627 3.346833 2.152557 2.649168 + 41 H 3.157474 2.888514 4.642966 5.803341 7.008837 + 42 H 3.675111 3.144862 4.722899 5.873858 7.039521 + 43 H 4.813802 4.280354 5.777135 7.043541 8.128872 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389601 0.000000 + 23 C 2.390710 1.390948 0.000000 + 24 C 3.776613 2.529232 1.476886 0.000000 + 25 C 4.411672 3.026226 2.534275 1.395174 0.000000 + 26 C 5.792226 4.410858 3.781063 2.394827 1.389459 + 27 C 6.481318 5.164993 4.208430 2.735753 2.397730 + 28 C 6.022085 4.848724 3.636604 2.334266 2.758195 + 29 N 4.759389 3.680985 2.375327 1.345546 2.392680 + 30 C 3.794074 4.248527 3.676966 4.786193 6.108662 + 31 H 2.160926 3.393156 3.822995 5.294377 6.247307 + 32 H 1.095603 2.161636 3.391633 4.682961 5.104319 + 33 H 2.158685 1.089967 2.162582 2.785107 2.740293 + 34 H 4.097001 2.742966 2.790143 2.165591 1.090185 + 35 H 6.488413 5.101697 4.684404 3.392263 2.157886 + 36 H 7.569199 6.245584 5.297767 3.826643 3.396063 + 37 C 7.146672 6.098285 4.781840 3.674650 4.248112 + 38 H 4.449113 4.744634 3.996791 4.910051 6.265949 + 39 H 4.399498 4.712813 4.002167 4.951968 6.293809 + 40 H 4.032988 4.791409 4.483935 5.720723 6.989509 + 41 H 7.206071 6.262911 4.904102 3.984477 4.740232 + 42 H 7.209970 6.265329 4.938683 4.003830 4.714458 + 43 H 8.103266 6.981551 5.718187 4.482609 4.791376 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391197 0.000000 + 28 C 2.409860 1.397018 0.000000 + 29 N 2.767345 2.379949 1.343676 0.000000 + 30 C 7.158797 7.100898 5.975330 4.728952 0.000000 + 31 H 7.570958 8.004991 7.243222 5.902503 2.751114 + 32 H 6.490097 7.318254 6.983024 5.762675 4.688312 + 33 H 4.093864 5.094680 5.077205 4.098272 5.337734 + 34 H 2.159271 3.393116 3.848112 3.376609 6.466186 + 35 H 1.092235 2.161379 3.405127 3.859571 8.178220 + 36 H 2.165266 1.091403 2.154482 3.359574 8.082780 + 37 C 3.795348 2.530813 1.491231 2.419813 6.350294 + 38 H 7.196937 6.990676 5.788729 4.643326 1.098434 + 39 H 7.257963 7.095970 5.916048 4.741924 1.102383 + 40 H 8.112033 8.135534 7.045354 5.777765 1.097357 + 41 H 4.456520 3.291602 2.141712 2.686993 6.012259 + 42 H 4.395269 3.221029 2.135083 2.742757 6.127283 + 43 H 4.034880 2.649298 2.152495 3.345923 7.446598 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.501561 0.000000 + 33 H 4.305257 2.498643 0.000000 + 34 H 6.128918 4.585911 2.091563 0.000000 + 35 H 8.393110 7.063628 4.581194 2.496459 0.000000 + 36 H 9.086117 8.393532 6.126492 4.309671 2.507133 + 37 C 8.071951 8.168518 6.456713 5.337473 4.688174 + 38 H 3.549116 5.379020 5.809612 6.738169 8.244114 + 39 H 3.495961 5.317793 5.774363 6.730321 8.295634 + 40 H 2.408778 4.739654 5.868444 7.235022 9.101799 + 41 H 7.939936 8.259972 6.731179 5.804330 5.389154 + 42 H 7.968831 8.245625 6.710454 5.776577 5.308625 + 43 H 9.128708 9.095635 7.227474 5.868963 4.741405 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.749007 0.000000 + 38 H 7.913213 5.989029 0.000000 + 39 H 8.035938 6.169941 1.758667 0.000000 + 40 H 9.135387 7.443275 1.790734 1.791524 0.000000 + 41 H 3.574360 1.100757 5.711091 5.655338 7.103374 + 42 H 3.470124 1.100633 5.592801 6.062213 7.192180 + 43 H 2.407452 1.097616 7.077752 7.243994 8.540150 + 41 42 43 + 41 H 0.000000 + 42 H 1.753243 0.000000 + 43 H 1.800340 1.789394 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1730726 0.1352190 0.1204947 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.8622539829 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3606.7900104589 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24489 LenP2D= 63709. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.29D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.011877 0.006972 -0.001245 + Rot= 0.999999 -0.000891 0.000881 -0.000274 Ang= -0.15 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7799 S= 0.5148 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25969829 A.U. after 21 cycles + NFock= 21 Conv=0.69D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7797 S= 0.5148 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7797, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24489 LenP2D= 63709. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001574278 -0.000688462 0.000974405 + 2 6 0.004123003 -0.005268787 0.004720589 + 3 6 -0.003442420 0.004427950 -0.003971527 + 4 6 0.000250375 0.000615506 -0.000890534 + 5 6 -0.003927911 0.006014373 -0.005255701 + 6 6 0.010255941 -0.004270921 0.004386021 + 7 1 0.000562957 0.000614934 -0.000460578 + 8 1 -0.000720132 -0.000254045 0.000118440 + 9 6 0.003888879 0.001390191 0.000648631 + 10 1 -0.000161751 -0.000175358 0.000558760 + 11 1 -0.000010089 -0.000707056 -0.000454124 + 12 1 -0.002776595 -0.001293287 -0.000089694 + 13 1 -0.001160903 -0.001154415 0.000960268 + 14 1 -0.006678734 -0.000702000 0.000286753 + 15 53 -0.001785019 0.001571525 -0.001532825 + 16 35 0.000078422 0.000107208 -0.000063938 + 17 28 -0.000118460 -0.000168257 0.000174888 + 18 7 -0.000692609 -0.001347354 0.000545067 + 19 6 -0.000030028 -0.001259255 0.000688396 + 20 6 -0.000256470 0.000762820 -0.000502373 + 21 6 0.000101295 0.003050539 -0.001494187 + 22 6 0.000480357 0.002365357 -0.001344940 + 23 6 0.000748631 -0.001644632 0.000722704 + 24 6 0.000178118 -0.000161304 0.000071528 + 25 6 -0.000004651 0.000125724 -0.000028475 + 26 6 -0.000289605 0.000157367 -0.000056219 + 27 6 0.000051127 -0.000026038 -0.000001928 + 28 6 -0.000155123 0.000276016 -0.000137827 + 29 7 0.000360666 -0.000022648 0.000121466 + 30 6 0.000132196 -0.000078051 -0.001398897 + 31 1 -0.000708774 0.000026315 -0.000170143 + 32 1 0.000250693 -0.002216059 0.001126953 + 33 1 -0.000251598 -0.000100807 -0.000054317 + 34 1 0.000005124 -0.000311783 0.000271068 + 35 1 -0.000039843 -0.000045511 -0.000027785 + 36 1 -0.000131206 0.000006523 -0.000098378 + 37 6 0.000198871 -0.000075143 -0.000146518 + 38 1 0.000091672 -0.000325670 0.001341205 + 39 1 0.000119109 0.000604526 0.000293031 + 40 1 0.000057846 0.000127554 -0.000197922 + 41 1 0.000059642 0.000086651 0.000100765 + 42 1 -0.000157089 -0.000045169 0.000315726 + 43 1 -0.000070192 0.000010935 -0.000047831 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010255941 RMS 0.001905321 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 98 Step number 1 out of a maximum of 40 + Point Number: 98 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26767 + NET REACTION COORDINATE UP TO THIS POINT = 26.77950 + # OF POINTS ALONG THE PATH = 98 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.542821 -1.028371 -2.146530 + 2 6 0 0.791009 -0.689835 -2.350612 + 3 6 0 1.781527 -1.361263 -1.649754 + 4 6 0 1.468616 -2.381849 -0.747566 + 5 6 0 0.118623 -2.683760 -0.543059 + 6 6 0 -0.888114 -2.016568 -1.225673 + 7 1 0 1.063650 0.100113 -3.058837 + 8 1 0 2.822969 -1.089411 -1.814137 + 9 6 0 2.546822 -3.153303 -0.035624 + 10 1 0 2.242585 -3.426176 0.984919 + 11 1 0 2.770348 -4.091680 -0.565746 + 12 1 0 3.480196 -2.577259 0.022670 + 13 1 0 -0.176867 -3.460587 0.176355 + 14 1 0 -1.960203 -2.260615 -1.049504 + 15 53 0 -2.031858 -0.041329 -3.250636 + 16 35 0 -2.729091 -1.984699 2.128732 + 17 28 0 -1.494847 -0.225122 1.330846 + 18 7 0 -1.718866 1.402563 0.238456 + 19 6 0 -2.893656 1.910637 -0.168832 + 20 6 0 -2.933456 3.050509 -0.977937 + 21 6 0 -1.745152 3.651142 -1.381564 + 22 6 0 -0.536579 3.108798 -0.960155 + 23 6 0 -0.559901 1.980408 -0.136687 + 24 6 0 0.650791 1.349419 0.424021 + 25 6 0 1.949050 1.781794 0.153194 + 26 6 0 3.009315 1.132084 0.772211 + 27 6 0 2.744049 0.082002 1.645083 + 28 6 0 1.422161 -0.307218 1.874394 + 29 7 0 0.408728 0.321754 1.257235 + 30 6 0 -4.130222 1.205832 0.265891 + 31 1 0 -3.899093 3.451408 -1.292028 + 32 1 0 -1.757333 4.530922 -2.024117 + 33 1 0 0.408891 3.561022 -1.261370 + 34 1 0 2.129304 2.610835 -0.530354 + 35 1 0 4.037344 1.446116 0.578821 + 36 1 0 3.553717 -0.441912 2.155763 + 37 6 0 1.066905 -1.407777 2.816372 + 38 1 0 -4.161708 1.118810 1.361609 + 39 1 0 -4.129895 0.175709 -0.119884 + 40 1 0 -5.032438 1.717602 -0.087318 + 41 1 0 0.412119 -2.141948 2.322622 + 42 1 0 0.480811 -1.010457 3.660855 + 43 1 0 1.962569 -1.908341 3.207872 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.391172 0.000000 + 3 C 2.400041 1.386775 0.000000 + 4 C 2.799085 2.427308 1.397659 0.000000 + 5 C 2.397694 2.774002 2.395625 1.398376 0.000000 + 6 C 1.394180 2.417678 2.781413 2.432323 1.387309 + 7 H 2.164840 1.095415 2.153250 3.415569 3.869388 + 8 H 3.382713 2.139235 1.088818 2.154586 3.386897 + 9 C 4.303156 3.809295 2.530316 1.504835 2.524700 + 10 H 4.828450 4.551967 3.379044 2.165907 2.719764 + 11 H 4.781195 4.321583 3.099680 2.156638 3.002399 + 12 H 4.825882 4.052970 2.676027 2.162845 3.410507 + 13 H 3.383104 3.872909 3.402521 2.173689 1.099242 + 14 H 2.175055 3.424822 3.894827 3.444222 2.181068 + 15 I 2.100128 3.033015 4.341308 4.898644 4.351779 + 16 Br 4.896142 5.842286 5.917035 5.104073 3.966943 + 17 Ni 3.693739 4.358238 4.572682 4.213477 3.487078 + 18 N 3.602871 4.169038 4.843225 5.045201 4.548095 + 19 C 4.251527 5.009927 5.895405 6.147340 5.506574 + 20 C 4.870114 5.453994 6.492006 6.995844 6.510465 + 21 C 4.891689 5.120083 6.134623 6.864928 6.656405 + 22 C 4.303916 4.257402 5.082383 5.849206 5.844398 + 23 C 3.618358 3.722448 4.351830 4.849468 4.730750 + 24 C 3.699504 3.446275 3.595401 3.995475 4.181505 + 25 C 4.403996 3.703924 3.627326 4.286970 4.876106 + 26 C 5.079792 4.241733 3.686483 4.126888 4.964545 + 27 C 5.139335 4.513943 3.723629 3.663613 4.396620 + 28 C 4.533105 4.288989 3.695913 3.343789 3.631975 + 29 N 3.783371 3.766432 3.628734 3.528748 3.515443 + 30 C 4.866301 5.887118 6.723723 6.726480 5.816873 + 31 H 5.662434 6.345672 7.453806 7.945793 7.371790 + 32 H 5.691728 5.818673 6.883424 7.734516 7.600289 + 33 H 4.769884 4.404798 5.124828 6.058442 6.292656 + 34 H 4.795424 3.999849 4.141445 5.040891 5.663544 + 35 H 5.876098 4.866472 4.235166 4.796976 5.802660 + 36 H 5.969529 5.291639 4.297420 4.066979 4.910132 + 37 C 5.231210 5.223915 4.523177 3.716428 3.716605 + 38 H 5.478483 6.448348 7.109227 6.957283 6.033949 + 39 H 4.292343 5.471802 6.296642 6.186955 5.138633 + 40 H 5.651318 6.695580 7.638766 7.713957 6.790665 + 41 H 4.703751 4.908290 4.273701 3.255732 2.931182 + 42 H 5.896936 6.027998 5.478822 4.721297 4.539165 + 43 H 5.976699 5.809824 4.891686 4.014186 4.250987 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.413242 0.000000 + 8 H 3.870148 2.461595 0.000000 + 9 C 3.808828 4.682343 2.738433 0.000000 + 10 H 4.083502 5.493321 3.692158 1.099331 0.000000 + 11 H 4.257457 5.167151 3.251902 1.100702 1.768048 + 12 H 4.577648 4.743807 2.453467 1.098367 1.782768 + 13 H 2.134654 4.968294 4.310864 2.749153 2.551218 + 14 H 1.113539 4.330606 4.983484 4.705116 4.812571 + 15 I 3.051262 3.104668 5.170237 6.401952 6.904200 + 16 Br 3.826518 6.755901 6.868269 5.821111 5.301295 + 17 Ni 3.180125 5.091268 5.411233 5.174608 4.933033 + 18 N 3.811073 4.506763 5.572373 6.247169 6.290232 + 19 C 4.534540 5.224021 6.662365 7.433709 7.496245 + 20 C 5.469924 5.386264 7.139650 8.331188 8.520074 + 21 C 5.734262 4.828294 6.597552 8.156780 8.461130 + 22 C 5.144265 4.002173 5.444337 7.041025 7.362945 + 23 C 4.155651 3.835412 4.866357 6.001410 6.192179 + 24 C 4.052110 3.723107 3.959242 4.907210 5.065049 + 25 C 4.937442 3.732175 3.588586 4.974753 5.282129 + 26 C 5.394025 4.418994 3.414523 4.385321 4.627186 + 27 C 5.083094 4.995091 3.653032 3.651146 3.604801 + 28 C 4.227252 4.962985 4.022356 3.607385 3.345469 + 29 N 3.648888 4.371101 4.153706 4.280064 4.181407 + 30 C 4.808314 6.265201 7.611932 7.979717 7.911079 + 31 H 6.242528 6.243526 8.128822 9.313999 9.497676 + 32 H 6.653021 5.353565 7.253372 9.029240 9.400482 + 33 H 5.726518 3.954426 5.268762 7.152297 7.564997 + 34 H 5.567867 3.719216 3.977573 5.800376 6.225302 + 35 H 6.285421 4.887446 3.691863 4.873792 5.208196 + 36 H 5.800303 5.803989 4.088197 3.628726 3.463491 + 37 C 4.531098 6.065627 4.962532 3.656623 2.968228 + 38 H 5.219295 6.919715 7.984191 8.075121 7.862173 + 39 H 4.066693 5.967920 7.267278 7.461097 7.402882 + 40 H 5.693444 6.971979 8.518723 9.009638 8.974080 + 41 H 3.781100 5.866126 4.902326 3.337831 2.605628 + 42 H 5.173429 6.835739 5.955457 4.745961 4.012503 + 43 H 5.272041 6.641806 5.160572 3.523002 2.706243 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773017 0.000000 + 13 H 3.104041 3.765368 0.000000 + 14 H 5.095580 5.554076 2.474460 0.000000 + 15 I 6.831922 6.894071 5.184264 3.126556 0.000000 + 16 Br 6.476373 6.583454 3.536081 3.281539 5.761981 + 17 Ni 6.061289 5.656405 3.679424 3.166363 4.616507 + 18 N 7.140482 6.551014 5.102141 3.890495 3.789004 + 19 C 8.262342 7.797683 6.029108 4.364202 3.748383 + 20 C 9.149544 8.591154 7.164186 5.400036 3.941764 + 21 C 9.000366 8.250401 7.447370 5.924979 4.148490 + 22 C 7.933361 7.030766 6.676667 5.555654 4.171985 + 23 C 6.938653 6.092627 5.463437 4.558548 3.993840 + 24 C 5.922645 4.856482 4.886975 4.692645 4.757509 + 25 C 5.974036 4.621990 5.657087 5.750636 5.545941 + 26 C 5.397680 3.813498 5.621337 6.286904 6.555427 + 27 C 4.723143 3.200907 4.820669 5.905814 6.840509 + 28 C 4.700430 3.580150 3.922240 4.879070 6.186022 + 29 N 5.327186 4.400266 3.977101 4.195415 5.138987 + 30 C 8.739171 8.502316 6.116575 4.295986 4.280713 + 31 H 10.094905 9.619104 7.986663 6.036996 4.418362 + 32 H 9.847640 9.063514 8.438257 6.864110 4.741855 + 33 H 8.038919 6.982848 7.191186 6.288795 4.784492 + 34 H 6.733193 5.389532 6.532995 6.381583 5.634640 + 35 H 5.795041 4.099666 6.480532 7.236149 7.328877 + 36 H 4.619641 3.019139 5.191119 6.632098 7.783846 + 37 C 4.641527 3.872522 3.568009 4.983544 6.948244 + 38 H 8.883541 8.593740 6.185035 4.699000 5.211045 + 39 H 8.125439 8.093987 5.379297 3.392260 3.774980 + 40 H 9.739616 9.535348 7.103502 5.117679 4.701479 + 41 H 4.207775 3.859063 2.586924 4.124709 6.437921 + 42 H 5.709647 4.968658 4.310153 5.450589 7.417642 + 43 H 4.433922 3.591121 4.022033 5.799782 7.820070 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.292617 0.000000 + 18 N 4.008396 1.973033 0.000000 + 19 C 4.525431 2.960941 1.343188 0.000000 + 20 C 5.920007 4.257915 2.381296 1.398407 0.000000 + 21 C 6.712154 4.737641 2.771510 2.412289 1.391309 + 22 C 6.347601 4.157161 2.397021 2.759999 2.397652 + 23 C 5.055648 2.809295 1.348272 2.335019 2.736163 + 24 C 5.044401 2.811632 2.377506 3.637244 4.207853 + 25 C 6.322517 4.156321 3.688454 4.855111 5.169909 + 26 C 6.669616 4.737251 4.765894 6.027998 6.485360 + 27 C 5.870300 4.261608 4.862108 6.198218 6.922885 + 28 C 4.484587 2.968353 3.932645 5.264972 6.195282 + 29 N 3.990631 1.981941 2.594747 3.932423 4.859248 + 30 C 3.951307 3.182288 2.419523 1.488231 2.526300 + 31 H 6.528534 5.116321 3.360585 2.155562 1.091708 + 32 H 7.787412 5.826202 3.861004 3.405760 2.160875 + 33 H 7.217668 4.967764 3.381682 3.850223 3.392969 + 34 H 7.196781 4.963989 4.106020 5.084397 5.101488 + 35 H 7.743213 5.827839 5.766428 6.986667 7.320493 + 36 H 6.469512 5.120105 5.905784 7.246161 8.006279 + 37 C 3.900676 3.188735 4.722730 5.967358 7.090556 + 38 H 3.503232 2.986511 2.703602 2.139439 3.273154 + 39 H 3.418462 3.034594 2.728853 2.130882 3.229891 + 40 H 4.891147 4.277840 3.344419 2.149023 2.641131 + 41 H 3.151114 2.879993 4.631242 5.793008 7.003440 + 42 H 3.687820 3.154190 4.730122 5.881013 7.047486 + 43 H 4.814773 4.279038 5.773428 7.040571 8.129099 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390097 0.000000 + 23 C 2.397059 1.397107 0.000000 + 24 C 3.781351 2.534010 1.475912 0.000000 + 25 C 4.415549 3.029660 2.533438 1.394909 0.000000 + 26 C 5.795632 4.413825 3.779556 2.393972 1.389053 + 27 C 6.484773 5.168296 4.206511 2.734788 2.397301 + 28 C 6.025093 4.851855 3.634040 2.333032 2.757556 + 29 N 4.763117 3.684839 2.373266 1.344966 2.392324 + 30 C 3.792388 4.247203 3.675490 4.785782 6.107534 + 31 H 2.165034 3.396177 3.827383 5.297606 6.251164 + 32 H 1.089512 2.155154 3.391366 4.681282 5.102515 + 33 H 2.159275 1.090481 2.168365 2.791101 2.745675 + 34 H 4.101001 2.745839 2.790024 2.165179 1.089512 + 35 H 6.491726 5.104285 4.683169 3.391467 2.157500 + 36 H 7.572568 6.248761 5.295735 3.825542 3.395602 + 37 C 7.150035 6.101866 4.779838 3.674047 4.247830 + 38 H 4.447184 4.742594 3.995029 4.908401 6.264278 + 39 H 4.399713 4.713914 4.000260 4.952614 6.293461 + 40 H 4.027394 4.786442 4.480524 5.718053 6.985925 + 41 H 7.206574 6.264742 4.897636 3.981368 4.739655 + 42 H 7.218823 6.273522 4.944661 4.009364 4.717635 + 43 H 8.106662 6.984975 5.715880 4.481471 4.790442 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391023 0.000000 + 28 C 2.409451 1.396948 0.000000 + 29 N 2.766755 2.379418 1.342958 0.000000 + 30 C 7.157847 7.100757 5.975412 4.729315 0.000000 + 31 H 7.574063 8.006925 7.243565 5.903456 2.742835 + 32 H 6.487872 7.315624 6.979625 5.759877 4.683051 + 33 H 4.098462 5.099413 5.081634 4.103196 5.336945 + 34 H 2.158193 3.391966 3.846803 3.375758 6.464495 + 35 H 1.092181 2.161096 3.404684 3.858923 8.177089 + 36 H 2.165192 1.091257 2.154261 3.358794 8.082672 + 37 C 3.795055 2.530646 1.491563 2.419790 6.351852 + 38 H 7.195216 6.988906 5.785853 4.640590 1.099619 + 39 H 7.258016 7.097534 5.919095 4.745196 1.099989 + 40 H 8.108724 8.133274 7.043441 5.776028 1.095747 + 41 H 4.457408 3.292857 2.141805 2.684193 6.005883 + 42 H 4.396371 3.221653 2.138253 2.749067 6.139978 + 43 H 4.033894 2.648486 2.152626 3.345553 7.448182 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.507677 0.000000 + 33 H 4.309487 2.492993 0.000000 + 34 H 6.134189 4.585195 2.096917 0.000000 + 35 H 8.396922 7.061840 4.585280 2.495486 0.000000 + 36 H 9.087881 8.390931 6.131085 4.308531 2.507049 + 37 C 8.071664 8.165464 6.461418 5.336525 4.687733 + 38 H 3.542847 5.374632 5.808165 6.736653 8.242835 + 39 H 3.486746 5.312536 5.776150 6.728736 8.294932 + 40 H 2.396222 4.732048 5.863843 7.230816 9.098263 + 41 H 7.933339 8.253960 6.735642 5.803201 5.390482 + 42 H 7.976393 8.248338 6.718027 5.779058 5.308730 + 43 H 9.128805 9.092606 7.232009 5.867289 4.740146 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.748368 0.000000 + 38 H 7.911657 5.986516 0.000000 + 39 H 8.037283 6.175415 1.756494 0.000000 + 40 H 9.133289 7.443212 1.793352 1.786919 0.000000 + 41 H 3.575975 1.100700 5.698770 5.653959 7.095572 + 42 H 3.468615 1.102053 5.601187 6.079439 7.203265 + 43 H 2.406054 1.098202 7.076658 7.248126 8.540249 + 41 42 43 + 41 H 0.000000 + 42 H 1.753812 0.000000 + 43 H 1.800592 1.790808 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1734005 0.1347887 0.1199890 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3605.7841014678 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3605.7118571885 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24486 LenP2D= 63703. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.21D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.015095 0.012612 -0.002044 + Rot= 0.999997 -0.001865 0.001477 -0.000128 Ang= -0.27 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7797 S= 0.5148 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25933948 A.U. after 26 cycles + NFock= 26 Conv=0.37D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7802, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24486 LenP2D= 63703. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003658368 0.002319236 -0.002568856 + 2 6 -0.000461973 0.006305838 -0.005316376 + 3 6 0.001659984 -0.003034709 0.002590329 + 4 6 0.001624466 -0.002767226 0.002880198 + 5 6 -0.000383769 -0.006758031 0.005621520 + 6 6 -0.019135610 0.001674673 -0.003014730 + 7 1 -0.001084924 -0.001889786 0.001447592 + 8 1 0.003121216 0.000713699 -0.000358759 + 9 6 -0.002195844 0.002146139 -0.000980052 + 10 1 -0.000208681 0.000152273 0.000053720 + 11 1 0.000238251 -0.000962808 -0.000771319 + 12 1 0.000630706 0.000388035 0.000114809 + 13 1 0.001847384 0.002829944 -0.002220138 + 14 1 0.015013790 0.001535821 -0.000387787 + 15 53 0.003030585 -0.002594491 0.002772292 + 16 35 -0.000045686 0.000028136 0.000126556 + 17 28 0.000111355 -0.000448437 0.000041042 + 18 7 0.001138233 0.001280761 -0.000700754 + 19 6 0.000699585 0.002148964 -0.001182016 + 20 6 0.000917732 0.000265631 0.000054191 + 21 6 -0.000315479 -0.002389427 0.001212706 + 22 6 0.000006122 -0.002082138 0.001069204 + 23 6 -0.001054544 0.002252061 -0.001025067 + 24 6 -0.000148493 0.000392746 -0.000334151 + 25 6 0.000059354 -0.000098492 -0.000023775 + 26 6 0.000051870 0.000048757 -0.000056381 + 27 6 0.000033591 -0.000055942 0.000118081 + 28 6 0.000132295 -0.000343760 0.000310159 + 29 7 -0.000040265 -0.000543209 0.000251705 + 30 6 -0.000300636 -0.001159654 0.000475579 + 31 1 0.000357657 -0.000288074 0.000106458 + 32 1 -0.000279953 0.001504285 -0.000832090 + 33 1 -0.000474083 -0.000278911 0.000271976 + 34 1 -0.000004460 0.000010798 -0.000088588 + 35 1 -0.000001587 0.000011951 0.000010341 + 36 1 -0.000049293 0.000019616 -0.000002397 + 37 6 0.000128565 0.000032158 0.000563743 + 38 1 -0.000217370 -0.000116364 0.000589133 + 39 1 -0.000010990 -0.001046796 -0.000146012 + 40 1 -0.000772135 0.000746218 -0.000163914 + 41 1 0.000056958 0.000035749 0.000030969 + 42 1 0.000398822 -0.000172489 -0.000430798 + 43 1 -0.000414382 0.000187252 -0.000108343 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.019135610 RMS 0.002677770 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 99 Step number 1 out of a maximum of 40 + Point Number: 99 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26586 + NET REACTION COORDINATE UP TO THIS POINT = 27.04536 + # OF POINTS ALONG THE PATH = 99 + # OF STEPS = 1 + + Calculating another point on the path. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.538036 -1.009121 -2.162379 + 2 6 0 0.813833 -0.684922 -2.354941 + 3 6 0 1.794998 -1.375222 -1.643150 + 4 6 0 1.458621 -2.398185 -0.739830 + 5 6 0 0.093940 -2.682496 -0.549247 + 6 6 0 -0.907119 -1.997576 -1.243593 + 7 1 0 1.088901 0.093884 -3.059477 + 8 1 0 2.853179 -1.114673 -1.795012 + 9 6 0 2.527063 -3.171175 -0.026293 + 10 1 0 2.216591 -3.443573 0.992929 + 11 1 0 2.748257 -4.113650 -0.556414 + 12 1 0 3.460422 -2.600633 0.040506 + 13 1 0 -0.197483 -3.441287 0.169437 + 14 1 0 -1.921291 -2.250287 -1.039976 + 15 53 0 -2.005830 -0.022258 -3.255525 + 16 35 0 -2.721844 -1.987861 2.132497 + 17 28 0 -1.488105 -0.231723 1.328384 + 18 7 0 -1.719417 1.401639 0.234336 + 19 6 0 -2.896278 1.908907 -0.168824 + 20 6 0 -2.940940 3.051997 -0.972576 + 21 6 0 -1.755387 3.656169 -1.374035 + 22 6 0 -0.544877 3.116923 -0.954487 + 23 6 0 -0.563753 1.986317 -0.137158 + 24 6 0 0.649442 1.354506 0.420389 + 25 6 0 1.946581 1.787963 0.146889 + 26 6 0 3.009329 1.139755 0.763173 + 27 6 0 2.748427 0.089561 1.637283 + 28 6 0 1.427830 -0.301159 1.870976 + 29 7 0 0.411937 0.325027 1.254579 + 30 6 0 -4.131027 1.192488 0.264074 + 31 1 0 -3.910987 3.444274 -1.285512 + 32 1 0 -1.771455 4.538536 -2.014932 + 33 1 0 0.397746 3.576032 -1.252679 + 34 1 0 2.125183 2.616248 -0.537281 + 35 1 0 4.036409 1.454613 0.566219 + 36 1 0 3.559873 -0.434666 2.144480 + 37 6 0 1.077381 -1.401027 2.815838 + 38 1 0 -4.158826 1.092821 1.362115 + 39 1 0 -4.128044 0.164542 -0.131050 + 40 1 0 -5.035299 1.710981 -0.081798 + 41 1 0 0.415885 -2.132015 2.326660 + 42 1 0 0.500337 -1.004170 3.666697 + 43 1 0 1.973834 -1.905502 3.198705 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.403473 0.000000 + 3 C 2.417990 1.394935 0.000000 + 4 C 2.817763 2.441231 1.405558 0.000000 + 5 C 2.408687 2.787307 2.408151 1.406950 0.000000 + 6 C 1.399083 2.433071 2.801501 2.451733 1.397624 + 7 H 2.160632 1.085621 2.159358 3.424598 3.872918 + 8 H 3.412688 2.158040 1.100315 2.169241 3.409311 + 9 C 4.316501 3.813033 2.524995 1.499405 2.536213 + 10 H 4.844635 4.559179 3.377089 2.160973 2.731884 + 11 H 4.797598 4.328149 3.096561 2.153978 3.015568 + 12 H 4.834592 4.051240 2.666453 2.158035 3.418729 + 13 H 3.386558 3.872053 3.394714 2.158127 1.084988 + 14 H 2.171100 3.414733 3.865277 3.396435 2.118673 + 15 I 2.079251 3.033262 4.344716 4.896548 4.337032 + 16 Br 4.916595 5.859673 5.918843 5.088705 3.950052 + 17 Ni 3.700325 4.367058 4.573442 4.201697 3.469100 + 18 N 3.598842 4.180365 4.856647 5.048524 4.536786 + 19 C 4.248582 5.027125 5.913308 6.151605 5.492459 + 20 C 4.866442 5.474835 6.517595 7.008195 6.501855 + 21 C 4.885526 5.138885 6.163810 6.883841 6.654244 + 22 C 4.299220 4.273335 5.111618 5.871670 5.848553 + 23 C 3.615913 3.735214 4.373975 4.865909 4.732884 + 24 C 3.696962 3.448007 3.608588 4.010433 4.188814 + 25 C 4.396558 3.695597 3.637714 4.306764 4.888956 + 26 C 5.075463 4.227563 3.686476 4.144965 4.983126 + 27 C 5.142507 4.503369 3.716969 3.674663 4.417184 + 28 C 4.542444 4.287499 3.692900 3.348847 3.647946 + 29 N 3.789195 3.769635 3.633254 3.533992 3.521378 + 30 C 4.862545 5.902165 6.734123 6.718998 5.790280 + 31 H 5.654947 6.365365 7.477547 7.953917 7.356551 + 32 H 5.685030 5.838136 6.915948 7.757408 7.600739 + 33 H 4.767271 4.420842 5.159428 6.089314 6.305259 + 34 H 4.782989 3.990144 4.154973 5.062595 5.674750 + 35 H 5.868627 4.847245 4.232399 4.816099 5.822628 + 36 H 5.972595 5.277135 4.283173 4.073071 4.931693 + 37 C 5.248410 5.226779 4.516439 3.712471 3.732709 + 38 H 5.472690 6.457880 7.111320 6.939813 5.999362 + 39 H 4.288583 5.485384 6.303947 6.176489 5.109371 + 40 H 5.652711 6.717133 7.656071 7.712928 6.769804 + 41 H 4.724651 4.916283 4.270139 3.249847 2.945763 + 42 H 5.920842 6.038238 5.477983 4.720070 4.555888 + 43 H 5.987838 5.803310 4.874089 4.002528 4.264371 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.414050 0.000000 + 8 H 3.901721 2.484383 0.000000 + 9 C 3.827893 4.682855 2.732018 0.000000 + 10 H 4.104936 5.496115 3.688039 1.099730 0.000000 + 11 H 4.279224 5.169346 3.246383 1.103727 1.769784 + 12 H 4.592168 4.742830 2.438432 1.095965 1.778981 + 13 H 2.141154 4.957631 4.310306 2.744891 2.550666 + 14 H 1.064832 4.316801 4.965406 4.654401 4.762216 + 15 I 3.026040 3.103108 5.190032 6.394587 6.898086 + 16 Br 3.832923 6.768459 6.875221 5.797554 5.273125 + 17 Ni 3.173460 5.099049 5.420512 5.157238 4.914598 + 18 N 3.794570 4.521734 5.599885 6.245891 6.288378 + 19 C 4.513590 5.247079 6.696475 7.432374 7.492672 + 20 C 5.450511 5.417122 7.183965 8.338008 8.523835 + 21 C 5.718515 4.860099 6.646581 8.171195 8.472630 + 22 C 5.135456 4.029762 5.491782 7.059642 7.379583 + 23 C 4.148916 3.853896 4.903064 6.013748 6.204120 + 24 C 4.053169 3.727166 3.982626 4.920039 5.079893 + 25 C 4.940380 3.726434 3.608074 4.995999 5.306379 + 26 C 5.404492 4.403925 3.413377 4.409077 4.657050 + 27 C 5.100844 4.981326 3.638929 3.667272 3.630575 + 28 C 4.246218 4.957853 4.016578 3.611778 3.356766 + 29 N 3.657220 4.372961 4.163220 4.282268 4.186595 + 30 C 4.779451 6.284948 7.638191 7.965930 7.894083 + 31 H 6.216004 6.274627 8.172976 9.316560 9.496364 + 32 H 6.637982 5.387731 7.307146 9.048292 9.416252 + 33 H 5.724323 3.983412 5.322217 7.180726 7.591166 + 34 H 5.566068 3.714522 4.003953 5.823821 6.250706 + 35 H 6.295356 4.866731 3.684655 4.901746 5.242713 + 36 H 5.820287 5.785001 4.059732 3.642449 3.490558 + 37 C 4.557751 6.062526 4.949283 3.648659 2.965264 + 38 H 5.187857 6.934478 8.000543 8.050494 7.833333 + 39 H 4.035699 5.983076 7.289900 7.445028 7.384864 + 40 H 5.669659 6.999100 8.552632 9.001548 8.961828 + 41 H 3.809872 5.866690 4.895260 3.327659 2.596452 + 42 H 5.203723 6.840581 5.947969 4.737267 4.005652 + 43 H 5.295505 6.629140 5.131848 3.508361 2.700007 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.775588 0.000000 + 13 H 3.107461 3.755475 0.000000 + 14 H 5.050805 5.500275 2.419231 0.000000 + 15 I 6.828326 6.884167 5.166260 3.143233 0.000000 + 16 Br 6.455325 6.555328 3.512613 3.282429 5.779883 + 17 Ni 6.047196 5.635449 3.648310 3.141875 4.617806 + 18 N 7.141695 6.548777 5.076852 3.873136 3.780031 + 19 C 8.263304 7.796628 6.001874 4.359862 3.748335 + 20 C 9.158966 8.599767 7.140973 5.399856 3.941742 + 21 C 9.017838 8.267597 7.428543 5.918221 4.139269 + 22 C 7.955149 7.051446 6.662883 5.541549 4.157356 + 23 C 6.953760 6.104560 5.448581 4.539471 3.979720 + 24 C 5.938005 4.867140 4.876463 4.662174 4.739018 + 25 C 5.997196 4.643578 5.651777 5.716340 5.520405 + 26 C 5.422890 3.836175 5.623355 6.249380 6.530852 + 27 C 4.741233 3.208392 4.826992 5.869316 6.823125 + 28 C 4.708592 3.573462 3.923938 4.846582 6.176473 + 29 N 5.332911 4.396216 3.966616 4.164274 5.129058 + 30 C 8.726560 8.489279 6.078947 4.293737 4.287149 + 31 H 10.099472 9.624806 7.957257 6.037151 4.418983 + 32 H 9.869924 9.086534 8.421783 6.860110 4.732319 + 33 H 8.070992 7.014521 7.184670 6.274486 4.768255 + 34 H 6.758707 5.415953 6.525945 6.349001 5.604982 + 35 H 5.824534 4.129547 6.484838 7.197245 7.300378 + 36 H 4.635566 3.021260 5.201758 6.593967 7.765769 + 37 C 4.639207 3.849729 3.576504 4.957881 6.947564 + 38 H 8.859791 8.569784 6.137821 4.685400 5.215495 + 39 H 8.109709 8.078394 5.342435 3.395189 3.781670 + 40 H 9.733208 9.527972 7.072019 5.129015 4.717450 + 41 H 4.204635 3.836054 2.596926 4.100076 6.440230 + 42 H 5.705846 4.945711 4.319412 5.437818 7.427124 + 43 H 4.424541 3.559125 4.031093 5.766913 7.812900 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.291883 0.000000 + 18 N 4.012055 1.979474 0.000000 + 19 C 4.528940 2.967639 1.343451 0.000000 + 20 C 5.923651 4.264735 2.381687 1.398094 0.000000 + 21 C 6.714527 4.742385 2.769667 2.409791 1.389866 + 22 C 6.350392 4.161083 2.394795 2.757836 2.397010 + 23 C 5.059919 2.814594 1.347374 2.334025 2.735802 + 24 C 5.046612 2.812416 2.376622 3.636848 4.208642 + 25 C 6.324055 4.155975 3.687334 4.854646 5.170961 + 26 C 6.671085 4.735750 4.765427 6.027970 6.486540 + 27 C 5.872374 4.259911 4.863275 6.199576 6.925048 + 28 C 4.486998 2.966800 3.934880 5.267171 6.198031 + 29 N 3.992590 1.981307 2.596663 3.934341 4.861930 + 30 C 3.948597 3.185306 2.420845 1.491731 2.530491 + 31 H 6.527245 5.120133 3.359356 2.152667 1.092155 + 32 H 7.790909 5.832102 3.860315 3.404158 2.159629 + 33 H 7.221368 4.971651 3.379582 3.847681 3.391149 + 34 H 7.198556 4.964624 4.105072 5.084404 5.103426 + 35 H 7.744536 5.826223 5.765630 6.986331 7.321401 + 36 H 6.470898 5.117545 5.906908 7.247454 8.008334 + 37 C 3.904541 3.187712 4.726645 5.971083 7.094251 + 38 H 3.485542 2.981326 2.705175 2.145646 3.282133 + 39 H 3.425475 3.042409 2.732288 2.135763 3.233385 + 40 H 4.892505 4.283142 3.345251 2.149920 2.641619 + 41 H 3.147034 2.869293 4.628612 5.790243 7.001944 + 42 H 3.701874 3.165167 4.743029 5.893575 7.058167 + 43 H 4.815908 4.276056 5.776225 7.043292 8.132120 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390014 0.000000 + 23 C 2.395467 1.395226 0.000000 + 24 C 3.781642 2.534324 1.477121 0.000000 + 25 C 4.416783 3.030929 2.534127 1.394724 0.000000 + 26 C 5.796768 4.414967 3.780764 2.394303 1.389033 + 27 C 6.486376 5.169918 4.209140 2.736175 2.397666 + 28 C 6.026891 4.853669 3.637520 2.334806 2.757899 + 29 N 4.764810 3.686482 2.376717 1.346146 2.392131 + 30 C 3.794311 4.248390 3.676493 4.785767 6.107834 + 31 H 2.167798 3.398151 3.827314 5.298560 6.253498 + 32 H 1.090678 2.156390 3.390929 4.682903 5.105185 + 33 H 2.158039 1.090063 2.167040 2.792434 2.748612 + 34 H 4.103708 2.748447 2.790571 2.164934 1.089057 + 35 H 6.492791 5.105292 4.683902 3.391582 2.157392 + 36 H 7.574091 6.250308 5.298237 3.826778 3.396051 + 37 C 7.152261 6.104011 4.784099 3.676176 4.248347 + 38 H 4.453514 4.745973 3.996337 4.906605 6.263864 + 39 H 4.400679 4.715261 4.002883 4.954238 6.293951 + 40 H 4.026345 4.785619 4.480357 5.718002 6.986048 + 41 H 7.205043 6.264212 4.898035 3.980484 4.739268 + 42 H 7.226065 6.279428 4.954251 4.015482 4.719817 + 43 H 8.108589 6.986964 5.719579 4.483381 4.791243 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391060 0.000000 + 28 C 2.409274 1.396872 0.000000 + 29 N 2.766172 2.379305 1.343165 0.000000 + 30 C 7.157973 7.101341 5.976120 4.729917 0.000000 + 31 H 7.576193 8.009034 7.245319 5.905035 2.742294 + 32 H 6.490414 7.318565 6.982718 5.762860 4.685882 + 33 H 4.101155 5.102261 5.084378 4.105554 5.337753 + 34 H 2.157064 3.391359 3.846722 3.375747 6.466021 + 35 H 1.092162 2.160889 3.404381 3.858315 8.177225 + 36 H 2.165620 1.091103 2.153656 3.358356 8.082914 + 37 C 3.794922 2.530462 1.491740 2.420662 6.353372 + 38 H 7.193288 6.985155 5.780385 4.636049 1.102905 + 39 H 7.258979 7.100597 5.923912 4.749437 1.101274 + 40 H 8.109027 8.134534 7.045146 5.777470 1.098258 + 41 H 4.458131 3.294145 2.140962 2.680752 5.998416 + 42 H 4.395669 3.220042 2.139878 2.755520 6.152453 + 43 H 4.034558 2.649209 2.152882 3.345804 7.448418 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.511386 0.000000 + 33 H 4.310872 2.492564 0.000000 + 34 H 6.138471 4.589382 2.101670 0.000000 + 35 H 8.399331 7.064291 4.587883 2.493971 0.000000 + 36 H 9.089816 8.393837 6.133957 4.307929 2.507463 + 37 C 8.073526 8.168880 6.464197 5.336646 4.687356 + 38 H 3.549744 5.383023 5.810838 6.739237 8.241736 + 39 H 3.483753 5.313600 5.777464 6.728948 8.295105 + 40 H 2.391089 4.731253 5.862368 7.231838 9.098436 + 41 H 7.928720 8.254098 6.737492 5.802574 5.391776 + 42 H 7.985787 8.256121 6.722278 5.781088 5.306823 + 43 H 9.130138 9.095868 7.235060 5.867429 4.740735 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747242 0.000000 + 38 H 7.907188 5.979168 0.000000 + 39 H 8.039972 6.183171 1.758462 0.000000 + 40 H 9.134391 7.446190 1.798670 1.793603 0.000000 + 41 H 3.577547 1.100553 5.679603 5.653477 7.091171 + 42 H 3.464424 1.102014 5.605022 6.100056 7.215714 + 43 H 2.406298 1.097593 7.069124 7.252949 8.542166 + 41 42 43 + 41 H 0.000000 + 42 H 1.753530 0.000000 + 43 H 1.799715 1.789584 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1735691 0.1347498 0.1199308 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3605.2572708302 Hartrees. + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Nuclear repulsion after empirical dispersion term = 3605.1850412789 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24481 LenP2D= 63698. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.35D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.010324 0.005682 0.000245 + Rot= 0.999999 -0.001000 0.000770 -0.000029 Ang= -0.14 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7802 S= 0.5150 + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + EnCoef did 4 forward-backward iterations + Restarting incremental Fock formation. + SCF Done: E(UPBE1PBE) = -5223.25910313 A.U. after 23 cycles + NFock= 23 Conv=0.68D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7796 S= 0.5147 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7796, after 0.7504 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24481 LenP2D= 63698. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Number of processors reduced to 14 by ecpmxn. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 44 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=1111111111111111111111111111111111111111111 + Differentiating once with respect to nuclear coordinates. + Defaulting to unpruned grid for atomic number 53. + CalDSu exits because no D1Ps are significant. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 126 vectors produced by pass 0 Test12= 9.74D-14 1.00D-09 XBig12= 3.25D-01 1.33D-01. + AX will form 126 AO Fock derivatives at one time. + 126 vectors produced by pass 1 Test12= 9.74D-14 1.00D-09 XBig12= 7.59D-02 5.84D-02. + 126 vectors produced by pass 2 Test12= 9.74D-14 1.00D-09 XBig12= 6.29D-04 7.27D-03. + 126 vectors produced by pass 3 Test12= 9.74D-14 1.00D-09 XBig12= 7.39D-06 5.23D-04. + 126 vectors produced by pass 4 Test12= 9.74D-14 1.00D-09 XBig12= 8.20D-08 3.66D-05. + 126 vectors produced by pass 5 Test12= 9.74D-14 1.00D-09 XBig12= 4.41D-10 2.30D-06. + 118 vectors produced by pass 6 Test12= 9.74D-14 1.00D-09 XBig12= 2.87D-12 1.66D-07. + 51 vectors produced by pass 7 Test12= 9.74D-14 1.00D-09 XBig12= 1.55D-14 1.06D-08. + InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 + Solved reduced A of dimension 925 with 132 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24481 LenP2D= 63698. + LDataN: DoStor=T MaxTD1= 9 Len= 602 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.005279231 -0.002839822 0.003018080 + 2 6 -0.006794734 -0.005531421 0.004211076 + 3 6 0.000193329 -0.001493525 0.001404869 + 4 6 -0.005368799 0.003848580 -0.003559095 + 5 6 0.008590477 0.006299953 -0.005200585 + 6 6 0.024796133 0.004079217 -0.002074301 + 7 1 0.001509587 0.002987858 -0.002486532 + 8 1 -0.004517130 -0.000948993 0.000354177 + 9 6 -0.002781001 -0.002408702 0.000477110 + 10 1 -0.000134136 -0.000121221 -0.000050413 + 11 1 0.000176388 0.000667196 0.000219749 + 12 1 0.001941727 0.001170905 -0.000174080 + 13 1 -0.002695853 -0.004025993 0.003440109 + 14 1 -0.019489620 -0.002534416 0.001352565 + 15 53 -0.000717160 0.000919480 -0.001003414 + 16 35 -0.000102402 -0.000107728 0.000067123 + 17 28 0.000138600 0.000502938 -0.000408330 + 18 7 0.000107207 0.000994717 -0.000073549 + 19 6 -0.000136962 -0.000336077 0.000126470 + 20 6 -0.000638640 -0.000828958 0.000309745 + 21 6 0.000015003 -0.000770927 0.000196234 + 22 6 0.000119214 -0.000821454 0.000382863 + 23 6 -0.000044302 0.000241295 0.000015567 + 24 6 -0.000064674 -0.000097578 0.000231140 + 25 6 0.000031351 -0.000163828 0.000118189 + 26 6 0.000182426 -0.000177663 0.000039170 + 27 6 -0.000044689 0.000052978 -0.000035059 + 28 6 -0.000025115 -0.000166993 0.000042493 + 29 7 -0.000288253 0.000248323 -0.000203418 + 30 6 -0.000023667 0.000294380 0.001119038 + 31 1 0.000908336 0.000173453 0.000071322 + 32 1 -0.000099922 0.000893815 -0.000334318 + 33 1 -0.000153839 -0.000277616 0.000164078 + 34 1 -0.000041199 0.000305145 -0.000311865 + 35 1 0.000006561 0.000032701 -0.000008064 + 36 1 0.000096057 0.000109145 0.000107745 + 37 6 -0.000262071 0.000090717 0.000250237 + 38 1 -0.000084299 0.000340738 -0.001541886 + 39 1 -0.000149061 -0.000024126 -0.000189090 + 40 1 0.000250658 -0.000585515 0.000417768 + 41 1 -0.000026610 -0.000090333 0.000036325 + 42 1 0.000360677 0.000024375 -0.000495431 + 43 1 -0.000018823 0.000074979 -0.000023810 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.024796133 RMS 0.003378433 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt100 Step number 1 out of a maximum of 40 + Point Number: 100 Path Number: 1 + CHANGE IN THE REACTION COORDINATE = 0.26063 + NET REACTION COORDINATE UP TO THIS POINT = 27.30599 + # OF POINTS ALONG THE PATH = 100 + # OF STEPS = 1 + + Maximum number of steps reached. + Calculation of FORWARD path complete. + Reaction path calculation complete. + + Energies reported relative to the TS energy of -5223.235497 + -------------------------------------------------------------------------- + Summary of reaction path following + -------------------------------------------------------------------------- + Energy RxCoord + 1 0.00000 0.00000 + 2 -0.00009 0.30000 + 3 -0.00036 0.59546 + 4 -0.00085 0.88847 + 5 -0.00144 1.18513 + 6 -0.00164 1.46875 + 7 -0.00463 1.74617 + 8 -0.00743 2.03599 + 9 -0.01000 2.32922 + 10 -0.01240 2.62100 + 11 -0.01411 2.91780 + 12 -0.01534 3.21213 + 13 -0.01619 3.50345 + 14 -0.01684 3.79195 + 15 -0.01730 4.07782 + 16 -0.01760 4.36057 + 17 -0.01787 4.63841 + 18 -0.01819 4.91341 + 19 -0.01844 5.19326 + 20 -0.01861 5.47400 + 21 -0.01878 5.75061 + 22 -0.01893 6.02573 + 23 -0.01907 6.29908 + 24 -0.01924 6.57110 + 25 -0.01936 6.84474 + 26 -0.01924 7.11954 + 27 -0.01938 7.38901 + 28 -0.01965 7.65088 + 29 -0.01959 7.92398 + 30 -0.01982 8.18614 + 31 -0.01980 8.45540 + 32 -0.02006 8.71908 + 33 -0.02021 8.98490 + 34 -0.02011 9.25622 + 35 -0.02002 9.52151 + 36 -0.02018 9.78275 + 37 -0.02040 10.04513 + 38 -0.02054 10.31125 + 39 -0.02058 10.57812 + 40 -0.02039 10.84410 + 41 -0.02041 11.10600 + 42 -0.02065 11.36508 + 43 -0.02068 11.62607 + 44 -0.02082 11.88556 + 45 -0.02110 12.14685 + 46 -0.02127 12.40886 + 47 -0.02119 12.67554 + 48 -0.02141 12.93697 + 49 -0.02136 13.19971 + 50 -0.02130 13.46525 + 51 -0.02167 13.72021 + 52 -0.02212 13.97459 + 53 -0.02220 14.27113 + 54 -0.02224 14.56335 + 55 -0.02227 14.85362 + 56 -0.02235 15.13187 + 57 -0.02240 15.41646 + 58 -0.02246 15.69801 + 59 -0.02250 15.98464 + 60 -0.02253 16.26785 + 61 -0.02254 16.54877 + 62 -0.02258 16.82171 + 63 -0.02263 17.09759 + 64 -0.02267 17.37594 + 65 -0.02269 17.65877 + 66 -0.02267 17.93778 + 67 -0.02260 18.20935 + 68 -0.02266 18.47579 + 69 -0.02278 18.74217 + 70 -0.02281 19.01592 + 71 -0.02274 19.28699 + 72 -0.02283 19.55317 + 73 -0.02301 19.82080 + 74 -0.02306 20.09674 + 75 -0.02307 20.36871 + 76 -0.02314 20.63625 + 77 -0.02323 20.90660 + 78 -0.02319 21.18318 + 79 -0.02327 21.45405 + 80 -0.02343 21.72219 + 81 -0.02346 21.99934 + 82 -0.02336 22.27114 + 83 -0.02326 22.53703 + 84 -0.02356 22.79662 + 85 -0.02366 23.06398 + 86 -0.02364 23.33254 + 87 -0.02366 23.59675 + 88 -0.02360 23.86248 + 89 -0.02387 24.12337 + 90 -0.02404 24.38841 + 91 -0.02397 24.66134 + 92 -0.02372 24.92814 + 93 -0.02379 25.18954 + 94 -0.02401 25.44953 + 95 -0.02412 25.71438 + 96 -0.02422 25.97820 + 97 -0.02424 26.24493 + 98 -0.02426 26.51183 + 99 -0.02420 26.77950 + 100 -0.02384 27.04536 + 101 -0.02361 27.30599 + -------------------------------------------------------------------------- + + Total number of points: 100 + Total number of gradient calculations: 101 + Total number of Hessian calculations: 3 + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.538036 -1.009121 -2.162379 + 2 6 0 0.813833 -0.684922 -2.354941 + 3 6 0 1.794998 -1.375222 -1.643150 + 4 6 0 1.458621 -2.398185 -0.739830 + 5 6 0 0.093940 -2.682496 -0.549247 + 6 6 0 -0.907119 -1.997576 -1.243593 + 7 1 0 1.088901 0.093884 -3.059477 + 8 1 0 2.853179 -1.114673 -1.795012 + 9 6 0 2.527063 -3.171175 -0.026293 + 10 1 0 2.216591 -3.443573 0.992929 + 11 1 0 2.748257 -4.113650 -0.556414 + 12 1 0 3.460422 -2.600633 0.040506 + 13 1 0 -0.197483 -3.441287 0.169437 + 14 1 0 -1.921291 -2.250287 -1.039976 + 15 53 0 -2.005830 -0.022258 -3.255525 + 16 35 0 -2.721844 -1.987861 2.132497 + 17 28 0 -1.488105 -0.231723 1.328384 + 18 7 0 -1.719417 1.401639 0.234336 + 19 6 0 -2.896278 1.908907 -0.168824 + 20 6 0 -2.940940 3.051997 -0.972576 + 21 6 0 -1.755387 3.656169 -1.374035 + 22 6 0 -0.544877 3.116923 -0.954487 + 23 6 0 -0.563753 1.986317 -0.137158 + 24 6 0 0.649442 1.354506 0.420389 + 25 6 0 1.946581 1.787963 0.146889 + 26 6 0 3.009329 1.139755 0.763173 + 27 6 0 2.748427 0.089561 1.637283 + 28 6 0 1.427830 -0.301159 1.870976 + 29 7 0 0.411937 0.325027 1.254579 + 30 6 0 -4.131027 1.192488 0.264074 + 31 1 0 -3.910987 3.444274 -1.285512 + 32 1 0 -1.771455 4.538536 -2.014932 + 33 1 0 0.397746 3.576032 -1.252679 + 34 1 0 2.125183 2.616248 -0.537281 + 35 1 0 4.036409 1.454613 0.566219 + 36 1 0 3.559873 -0.434666 2.144480 + 37 6 0 1.077381 -1.401027 2.815838 + 38 1 0 -4.158826 1.092821 1.362115 + 39 1 0 -4.128044 0.164542 -0.131050 + 40 1 0 -5.035299 1.710981 -0.081798 + 41 1 0 0.415885 -2.132015 2.326660 + 42 1 0 0.500337 -1.004170 3.666697 + 43 1 0 1.973834 -1.905502 3.198705 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.403473 0.000000 + 3 C 2.417990 1.394935 0.000000 + 4 C 2.817763 2.441231 1.405558 0.000000 + 5 C 2.408687 2.787307 2.408151 1.406950 0.000000 + 6 C 1.399083 2.433071 2.801501 2.451733 1.397624 + 7 H 2.160632 1.085621 2.159358 3.424598 3.872918 + 8 H 3.412688 2.158040 1.100315 2.169241 3.409311 + 9 C 4.316501 3.813033 2.524995 1.499405 2.536213 + 10 H 4.844635 4.559179 3.377089 2.160973 2.731884 + 11 H 4.797598 4.328149 3.096561 2.153978 3.015568 + 12 H 4.834592 4.051240 2.666453 2.158035 3.418729 + 13 H 3.386558 3.872053 3.394714 2.158127 1.084988 + 14 H 2.171100 3.414733 3.865277 3.396435 2.118673 + 15 I 2.079251 3.033262 4.344716 4.896548 4.337032 + 16 Br 4.916595 5.859673 5.918843 5.088705 3.950052 + 17 Ni 3.700325 4.367058 4.573442 4.201697 3.469100 + 18 N 3.598842 4.180365 4.856647 5.048524 4.536786 + 19 C 4.248582 5.027125 5.913308 6.151605 5.492459 + 20 C 4.866442 5.474835 6.517595 7.008195 6.501855 + 21 C 4.885526 5.138885 6.163810 6.883841 6.654244 + 22 C 4.299220 4.273335 5.111618 5.871670 5.848553 + 23 C 3.615913 3.735214 4.373975 4.865909 4.732884 + 24 C 3.696962 3.448007 3.608588 4.010433 4.188814 + 25 C 4.396558 3.695597 3.637714 4.306764 4.888956 + 26 C 5.075463 4.227563 3.686476 4.144965 4.983126 + 27 C 5.142507 4.503369 3.716969 3.674663 4.417184 + 28 C 4.542444 4.287499 3.692900 3.348847 3.647946 + 29 N 3.789195 3.769635 3.633254 3.533992 3.521378 + 30 C 4.862545 5.902165 6.734123 6.718998 5.790280 + 31 H 5.654947 6.365365 7.477547 7.953917 7.356551 + 32 H 5.685030 5.838136 6.915948 7.757408 7.600739 + 33 H 4.767271 4.420842 5.159428 6.089314 6.305259 + 34 H 4.782989 3.990144 4.154973 5.062595 5.674750 + 35 H 5.868627 4.847245 4.232399 4.816099 5.822628 + 36 H 5.972595 5.277135 4.283173 4.073071 4.931693 + 37 C 5.248410 5.226779 4.516439 3.712471 3.732709 + 38 H 5.472690 6.457880 7.111320 6.939813 5.999362 + 39 H 4.288583 5.485384 6.303947 6.176489 5.109371 + 40 H 5.652711 6.717133 7.656071 7.712928 6.769804 + 41 H 4.724651 4.916283 4.270139 3.249847 2.945763 + 42 H 5.920842 6.038238 5.477983 4.720070 4.555888 + 43 H 5.987838 5.803310 4.874089 4.002528 4.264371 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.414050 0.000000 + 8 H 3.901721 2.484383 0.000000 + 9 C 3.827893 4.682855 2.732018 0.000000 + 10 H 4.104936 5.496115 3.688039 1.099730 0.000000 + 11 H 4.279224 5.169346 3.246383 1.103727 1.769784 + 12 H 4.592168 4.742830 2.438432 1.095965 1.778981 + 13 H 2.141154 4.957631 4.310306 2.744891 2.550666 + 14 H 1.064832 4.316801 4.965406 4.654401 4.762216 + 15 I 3.026040 3.103108 5.190032 6.394587 6.898086 + 16 Br 3.832923 6.768459 6.875221 5.797554 5.273125 + 17 Ni 3.173460 5.099049 5.420512 5.157238 4.914598 + 18 N 3.794570 4.521734 5.599885 6.245891 6.288378 + 19 C 4.513590 5.247079 6.696475 7.432374 7.492672 + 20 C 5.450511 5.417122 7.183965 8.338008 8.523835 + 21 C 5.718515 4.860099 6.646581 8.171195 8.472630 + 22 C 5.135456 4.029762 5.491782 7.059642 7.379583 + 23 C 4.148916 3.853896 4.903064 6.013748 6.204120 + 24 C 4.053169 3.727166 3.982626 4.920039 5.079893 + 25 C 4.940380 3.726434 3.608074 4.995999 5.306379 + 26 C 5.404492 4.403925 3.413377 4.409077 4.657050 + 27 C 5.100844 4.981326 3.638929 3.667272 3.630575 + 28 C 4.246218 4.957853 4.016578 3.611778 3.356766 + 29 N 3.657220 4.372961 4.163220 4.282268 4.186595 + 30 C 4.779451 6.284948 7.638191 7.965930 7.894083 + 31 H 6.216004 6.274627 8.172976 9.316560 9.496364 + 32 H 6.637982 5.387731 7.307146 9.048292 9.416252 + 33 H 5.724323 3.983412 5.322217 7.180726 7.591166 + 34 H 5.566068 3.714522 4.003953 5.823821 6.250706 + 35 H 6.295356 4.866731 3.684655 4.901746 5.242713 + 36 H 5.820287 5.785001 4.059732 3.642449 3.490558 + 37 C 4.557751 6.062526 4.949283 3.648659 2.965264 + 38 H 5.187857 6.934478 8.000543 8.050494 7.833333 + 39 H 4.035699 5.983076 7.289900 7.445028 7.384864 + 40 H 5.669659 6.999100 8.552632 9.001548 8.961828 + 41 H 3.809872 5.866690 4.895260 3.327659 2.596452 + 42 H 5.203723 6.840581 5.947969 4.737267 4.005652 + 43 H 5.295505 6.629140 5.131848 3.508361 2.700007 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.775588 0.000000 + 13 H 3.107461 3.755475 0.000000 + 14 H 5.050805 5.500275 2.419231 0.000000 + 15 I 6.828326 6.884167 5.166260 3.143233 0.000000 + 16 Br 6.455325 6.555328 3.512613 3.282429 5.779883 + 17 Ni 6.047196 5.635449 3.648310 3.141875 4.617806 + 18 N 7.141695 6.548777 5.076852 3.873136 3.780031 + 19 C 8.263304 7.796628 6.001874 4.359862 3.748335 + 20 C 9.158966 8.599767 7.140973 5.399856 3.941742 + 21 C 9.017838 8.267597 7.428543 5.918221 4.139269 + 22 C 7.955149 7.051446 6.662883 5.541549 4.157356 + 23 C 6.953760 6.104560 5.448581 4.539471 3.979720 + 24 C 5.938005 4.867140 4.876463 4.662174 4.739018 + 25 C 5.997196 4.643578 5.651777 5.716340 5.520405 + 26 C 5.422890 3.836175 5.623355 6.249380 6.530852 + 27 C 4.741233 3.208392 4.826992 5.869316 6.823125 + 28 C 4.708592 3.573462 3.923938 4.846582 6.176473 + 29 N 5.332911 4.396216 3.966616 4.164274 5.129058 + 30 C 8.726560 8.489279 6.078947 4.293737 4.287149 + 31 H 10.099472 9.624806 7.957257 6.037151 4.418983 + 32 H 9.869924 9.086534 8.421783 6.860110 4.732319 + 33 H 8.070992 7.014521 7.184670 6.274486 4.768255 + 34 H 6.758707 5.415953 6.525945 6.349001 5.604982 + 35 H 5.824534 4.129547 6.484838 7.197245 7.300378 + 36 H 4.635566 3.021260 5.201758 6.593967 7.765769 + 37 C 4.639207 3.849729 3.576504 4.957881 6.947564 + 38 H 8.859791 8.569784 6.137821 4.685400 5.215495 + 39 H 8.109709 8.078394 5.342435 3.395189 3.781670 + 40 H 9.733208 9.527972 7.072019 5.129015 4.717450 + 41 H 4.204635 3.836054 2.596926 4.100076 6.440230 + 42 H 5.705846 4.945711 4.319412 5.437818 7.427124 + 43 H 4.424541 3.559125 4.031093 5.766913 7.812900 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.291883 0.000000 + 18 N 4.012055 1.979474 0.000000 + 19 C 4.528940 2.967639 1.343451 0.000000 + 20 C 5.923651 4.264735 2.381687 1.398094 0.000000 + 21 C 6.714527 4.742385 2.769667 2.409791 1.389866 + 22 C 6.350392 4.161083 2.394795 2.757836 2.397010 + 23 C 5.059919 2.814594 1.347374 2.334025 2.735802 + 24 C 5.046612 2.812416 2.376622 3.636848 4.208642 + 25 C 6.324055 4.155975 3.687334 4.854646 5.170961 + 26 C 6.671085 4.735750 4.765427 6.027970 6.486540 + 27 C 5.872374 4.259911 4.863275 6.199576 6.925048 + 28 C 4.486998 2.966800 3.934880 5.267171 6.198031 + 29 N 3.992590 1.981307 2.596663 3.934341 4.861930 + 30 C 3.948597 3.185306 2.420845 1.491731 2.530491 + 31 H 6.527245 5.120133 3.359356 2.152667 1.092155 + 32 H 7.790909 5.832102 3.860315 3.404158 2.159629 + 33 H 7.221368 4.971651 3.379582 3.847681 3.391149 + 34 H 7.198556 4.964624 4.105072 5.084404 5.103426 + 35 H 7.744536 5.826223 5.765630 6.986331 7.321401 + 36 H 6.470898 5.117545 5.906908 7.247454 8.008334 + 37 C 3.904541 3.187712 4.726645 5.971083 7.094251 + 38 H 3.485542 2.981326 2.705175 2.145646 3.282133 + 39 H 3.425475 3.042409 2.732288 2.135763 3.233385 + 40 H 4.892505 4.283142 3.345251 2.149920 2.641619 + 41 H 3.147034 2.869293 4.628612 5.790243 7.001944 + 42 H 3.701874 3.165167 4.743029 5.893575 7.058167 + 43 H 4.815908 4.276056 5.776225 7.043292 8.132120 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390014 0.000000 + 23 C 2.395467 1.395226 0.000000 + 24 C 3.781642 2.534324 1.477121 0.000000 + 25 C 4.416783 3.030929 2.534127 1.394724 0.000000 + 26 C 5.796768 4.414967 3.780764 2.394303 1.389033 + 27 C 6.486376 5.169918 4.209140 2.736175 2.397666 + 28 C 6.026891 4.853669 3.637520 2.334806 2.757899 + 29 N 4.764810 3.686482 2.376717 1.346146 2.392131 + 30 C 3.794311 4.248390 3.676493 4.785767 6.107834 + 31 H 2.167798 3.398151 3.827314 5.298560 6.253498 + 32 H 1.090678 2.156390 3.390929 4.682903 5.105185 + 33 H 2.158039 1.090063 2.167040 2.792434 2.748612 + 34 H 4.103708 2.748447 2.790571 2.164934 1.089057 + 35 H 6.492791 5.105292 4.683902 3.391582 2.157392 + 36 H 7.574091 6.250308 5.298237 3.826778 3.396051 + 37 C 7.152261 6.104011 4.784099 3.676176 4.248347 + 38 H 4.453514 4.745973 3.996337 4.906605 6.263864 + 39 H 4.400679 4.715261 4.002883 4.954238 6.293951 + 40 H 4.026345 4.785619 4.480357 5.718002 6.986048 + 41 H 7.205043 6.264212 4.898035 3.980484 4.739268 + 42 H 7.226065 6.279428 4.954251 4.015482 4.719817 + 43 H 8.108589 6.986964 5.719579 4.483381 4.791243 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391060 0.000000 + 28 C 2.409274 1.396872 0.000000 + 29 N 2.766172 2.379305 1.343165 0.000000 + 30 C 7.157973 7.101341 5.976120 4.729917 0.000000 + 31 H 7.576193 8.009034 7.245319 5.905035 2.742294 + 32 H 6.490414 7.318565 6.982718 5.762860 4.685882 + 33 H 4.101155 5.102261 5.084378 4.105554 5.337753 + 34 H 2.157064 3.391359 3.846722 3.375747 6.466021 + 35 H 1.092162 2.160889 3.404381 3.858315 8.177225 + 36 H 2.165620 1.091103 2.153656 3.358356 8.082914 + 37 C 3.794922 2.530462 1.491740 2.420662 6.353372 + 38 H 7.193288 6.985155 5.780385 4.636049 1.102905 + 39 H 7.258979 7.100597 5.923912 4.749437 1.101274 + 40 H 8.109027 8.134534 7.045146 5.777470 1.098258 + 41 H 4.458131 3.294145 2.140962 2.680752 5.998416 + 42 H 4.395669 3.220042 2.139878 2.755520 6.152453 + 43 H 4.034558 2.649209 2.152882 3.345804 7.448418 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.511386 0.000000 + 33 H 4.310872 2.492564 0.000000 + 34 H 6.138471 4.589382 2.101670 0.000000 + 35 H 8.399331 7.064291 4.587883 2.493971 0.000000 + 36 H 9.089816 8.393837 6.133957 4.307929 2.507463 + 37 C 8.073526 8.168880 6.464197 5.336646 4.687356 + 38 H 3.549744 5.383023 5.810838 6.739237 8.241736 + 39 H 3.483753 5.313600 5.777464 6.728948 8.295105 + 40 H 2.391089 4.731253 5.862368 7.231838 9.098436 + 41 H 7.928720 8.254098 6.737492 5.802574 5.391776 + 42 H 7.985787 8.256121 6.722278 5.781088 5.306823 + 43 H 9.130138 9.095868 7.235060 5.867429 4.740735 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747242 0.000000 + 38 H 7.907188 5.979168 0.000000 + 39 H 8.039972 6.183171 1.758462 0.000000 + 40 H 9.134391 7.446190 1.798670 1.793603 0.000000 + 41 H 3.577547 1.100553 5.679603 5.653477 7.091171 + 42 H 3.464424 1.102014 5.605022 6.100056 7.215714 + 43 H 2.406298 1.097593 7.069124 7.252949 8.542166 + 41 42 43 + 41 H 0.000000 + 42 H 1.753530 0.000000 + 43 H 1.799715 1.789584 0.000000 + Symmetry turned off by external request. + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Rotational constants (GHZ): 0.1735691 0.1347498 0.1199308 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -483.16545-300.08102 -62.56572 -56.33747 -56.33690 + Alpha occ. eigenvalues -- -56.33677 -35.82466 -31.22146 -31.21738 -31.19348 + Alpha occ. eigenvalues -- -14.43576 -14.43508 -10.30653 -10.30540 -10.30346 + Alpha occ. eigenvalues -- -10.30121 -10.28197 -10.27769 -10.27535 -10.27150 + Alpha occ. eigenvalues -- -10.27058 -10.26619 -10.26388 -10.25316 -10.25123 + Alpha occ. eigenvalues -- -10.24673 -10.24401 -10.23985 -10.23978 -10.23872 + Alpha occ. eigenvalues -- -10.23551 -8.68463 -6.89554 -6.48978 -6.48768 + Alpha occ. eigenvalues -- -6.48739 -4.91008 -4.89901 -4.89892 -4.02161 + Alpha occ. eigenvalues -- -2.62162 -2.61142 -2.57642 -2.57574 -2.57555 + Alpha occ. eigenvalues -- -2.57375 -2.57375 -2.55850 -1.93748 -1.93349 + Alpha occ. eigenvalues -- -1.93344 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0.43437 0.43974 + Alpha virt. eigenvalues -- 0.44606 0.45006 0.45713 0.46842 0.46904 + Alpha virt. eigenvalues -- 0.47566 0.48085 0.48649 0.49329 0.49644 + Alpha virt. eigenvalues -- 0.49806 0.50310 0.51553 0.52534 0.53074 + Alpha virt. eigenvalues -- 0.53273 0.54518 0.55870 0.56296 0.56885 + Alpha virt. eigenvalues -- 0.57875 0.58544 0.59388 0.59923 0.60507 + Alpha virt. eigenvalues -- 0.61010 0.61541 0.61896 0.63054 0.63737 + Alpha virt. eigenvalues -- 0.63928 0.64277 0.64561 0.64804 0.65491 + Alpha virt. eigenvalues -- 0.65781 0.66252 0.66541 0.66820 0.67619 + Alpha virt. eigenvalues -- 0.68086 0.68775 0.69004 0.69687 0.70338 + Alpha virt. eigenvalues -- 0.70711 0.70926 0.71356 0.71434 0.71941 + Alpha virt. eigenvalues -- 0.72624 0.73102 0.73376 0.73736 0.73978 + Alpha virt. eigenvalues -- 0.74397 0.74860 0.75624 0.75994 0.76380 + Alpha virt. eigenvalues -- 0.76881 0.77292 0.78177 0.78677 0.79178 + Alpha virt. eigenvalues -- 0.79991 0.80369 0.81598 0.81675 0.82558 + Alpha virt. 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1.52476 1.53537 1.54105 + Alpha virt. eigenvalues -- 1.55634 1.55726 1.56674 1.57855 1.59109 + Alpha virt. eigenvalues -- 1.59300 1.59513 1.60336 1.60848 1.61722 + Alpha virt. eigenvalues -- 1.62631 1.63092 1.63697 1.65467 1.66104 + Alpha virt. eigenvalues -- 1.67009 1.68118 1.69172 1.69229 1.69718 + Alpha virt. eigenvalues -- 1.70271 1.70778 1.71218 1.71547 1.72187 + Alpha virt. eigenvalues -- 1.72574 1.73275 1.74298 1.75388 1.76143 + Alpha virt. eigenvalues -- 1.76707 1.77045 1.77759 1.77982 1.78000 + Alpha virt. eigenvalues -- 1.78747 1.79243 1.80215 1.80545 1.80983 + Alpha virt. eigenvalues -- 1.81522 1.82099 1.82395 1.83524 1.84277 + Alpha virt. eigenvalues -- 1.84727 1.85502 1.86358 1.87201 1.87585 + Alpha virt. eigenvalues -- 1.87608 1.89119 1.89243 1.89655 1.90757 + Alpha virt. eigenvalues -- 1.92753 1.93763 1.94356 1.95194 1.95526 + Alpha virt. eigenvalues -- 1.96252 1.97767 1.99089 2.00009 2.00828 + Alpha virt. eigenvalues -- 2.01958 2.03421 2.04465 2.05868 2.06234 + Alpha virt. eigenvalues -- 2.06752 2.07180 2.07943 2.08407 2.10498 + Alpha virt. eigenvalues -- 2.11563 2.13082 2.15576 2.16940 2.17933 + Alpha virt. eigenvalues -- 2.18407 2.18965 2.20997 2.21463 2.22229 + Alpha virt. eigenvalues -- 2.23080 2.24294 2.24678 2.25817 2.27336 + Alpha virt. eigenvalues -- 2.28831 2.29119 2.31549 2.31904 2.33208 + Alpha virt. eigenvalues -- 2.35138 2.35572 2.35910 2.36945 2.37775 + Alpha virt. eigenvalues -- 2.39543 2.39892 2.40739 2.41958 2.43019 + Alpha virt. eigenvalues -- 2.43458 2.43869 2.44520 2.47927 2.48201 + Alpha virt. eigenvalues -- 2.49330 2.50857 2.51410 2.53345 2.54450 + Alpha virt. eigenvalues -- 2.54675 2.56786 2.59897 2.60086 2.62355 + Alpha virt. eigenvalues -- 2.63610 2.64006 2.65542 2.67277 2.67702 + Alpha virt. eigenvalues -- 2.67858 2.71104 2.72160 2.73967 2.74385 + Alpha virt. eigenvalues -- 2.75189 2.75441 2.75999 2.78323 2.80544 + Alpha virt. eigenvalues -- 2.82177 2.83117 2.83520 2.88833 2.89073 + Alpha virt. eigenvalues -- 2.90884 2.94523 2.94588 2.95894 2.96750 + Alpha virt. eigenvalues -- 2.97358 2.99497 3.01294 3.01537 3.02206 + Alpha virt. eigenvalues -- 3.06741 3.07177 3.07605 3.07936 3.08752 + Alpha virt. eigenvalues -- 3.09812 3.09975 3.11736 3.12488 3.14159 + Alpha virt. eigenvalues -- 3.17282 3.19680 3.28105 3.30155 3.32648 + Alpha virt. eigenvalues -- 3.48555 3.56144 3.58511 3.68588 3.82235 + Alpha virt. eigenvalues -- 4.12409 4.14240 4.18608 4.22152 4.24892 + Alpha virt. eigenvalues -- 4.26145 4.35995 4.40086 4.47749 4.57975 + Alpha virt. eigenvalues -- 4.70970 5.60089 5.62162 5.62882 5.63405 + Alpha virt. eigenvalues -- 5.63760 5.65522 5.67701 7.58165 34.54879 + Alpha virt. eigenvalues -- 34.55759 34.70634 42.73652 118.16539 + Beta occ. eigenvalues -- -483.16535-300.08056 -62.56566 -56.33747 -56.33670 + Beta occ. eigenvalues -- -56.33665 -35.79795 -31.19222 -31.18970 -31.18356 + Beta occ. eigenvalues -- -14.43462 -14.43395 -10.30687 -10.30575 -10.30377 + Beta occ. eigenvalues -- -10.30153 -10.28201 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0.22461 + Beta virt. eigenvalues -- 0.22987 0.23564 0.24435 0.24680 0.25062 + Beta virt. eigenvalues -- 0.25673 0.26307 0.26595 0.27245 0.27711 + Beta virt. eigenvalues -- 0.28203 0.29625 0.30110 0.30505 0.31126 + Beta virt. eigenvalues -- 0.31558 0.31940 0.32292 0.32862 0.33275 + Beta virt. eigenvalues -- 0.34315 0.34385 0.35734 0.36242 0.36732 + Beta virt. eigenvalues -- 0.37097 0.37976 0.39120 0.39571 0.40521 + Beta virt. eigenvalues -- 0.40804 0.41133 0.41540 0.42641 0.43446 + Beta virt. eigenvalues -- 0.43984 0.44624 0.45015 0.45735 0.46845 + Beta virt. eigenvalues -- 0.46908 0.47603 0.48105 0.48653 0.49327 + Beta virt. eigenvalues -- 0.49684 0.49831 0.50386 0.51564 0.52525 + Beta virt. eigenvalues -- 0.53093 0.53307 0.54533 0.55888 0.56359 + Beta virt. eigenvalues -- 0.56995 0.57826 0.58564 0.59355 0.59948 + Beta virt. eigenvalues -- 0.60506 0.61030 0.61544 0.61892 0.63076 + Beta virt. eigenvalues -- 0.63733 0.63934 0.64281 0.64546 0.64791 + Beta virt. eigenvalues -- 0.65513 0.65770 0.66252 0.66562 0.66831 + Beta virt. eigenvalues -- 0.67610 0.68088 0.68779 0.69000 0.69668 + Beta virt. eigenvalues -- 0.70346 0.70717 0.70948 0.71363 0.71435 + Beta virt. eigenvalues -- 0.71939 0.72624 0.73114 0.73366 0.73727 + Beta virt. eigenvalues -- 0.73998 0.74428 0.74865 0.75639 0.76002 + Beta virt. eigenvalues -- 0.76459 0.76901 0.77298 0.78191 0.78677 + Beta virt. eigenvalues -- 0.79189 0.79992 0.80419 0.81603 0.81715 + Beta virt. eigenvalues -- 0.82577 0.83552 0.85351 0.86243 0.86547 + Beta virt. eigenvalues -- 0.87813 0.88525 0.88935 0.89311 0.90194 + Beta virt. eigenvalues -- 0.90448 0.91529 0.93841 0.94740 0.95307 + Beta virt. eigenvalues -- 0.96023 0.96838 0.97327 0.99551 1.01048 + Beta virt. eigenvalues -- 1.02341 1.03426 1.04103 1.04478 1.05261 + Beta virt. eigenvalues -- 1.06228 1.08394 1.09814 1.11766 1.12134 + Beta virt. eigenvalues -- 1.12812 1.13614 1.15236 1.15714 1.16240 + Beta virt. eigenvalues -- 1.17772 1.19053 1.19895 1.21243 1.21493 + Beta virt. eigenvalues -- 1.22021 1.23522 1.23898 1.24383 1.24854 + Beta virt. eigenvalues -- 1.25413 1.26105 1.26444 1.27722 1.28511 + Beta virt. eigenvalues -- 1.29518 1.30446 1.30758 1.31777 1.32528 + Beta virt. eigenvalues -- 1.33888 1.34583 1.35098 1.38290 1.39518 + Beta virt. eigenvalues -- 1.40250 1.41500 1.43131 1.43501 1.43865 + Beta virt. eigenvalues -- 1.44900 1.45953 1.46372 1.48198 1.48513 + Beta virt. eigenvalues -- 1.49445 1.50781 1.51893 1.52487 1.53587 + Beta virt. eigenvalues -- 1.54159 1.55640 1.55823 1.56721 1.57980 + Beta virt. eigenvalues -- 1.59197 1.59379 1.59701 1.60475 1.61046 + Beta virt. eigenvalues -- 1.61893 1.62709 1.63119 1.63926 1.65618 + Beta virt. eigenvalues -- 1.66156 1.67117 1.68197 1.69200 1.69277 + Beta virt. eigenvalues -- 1.69740 1.70305 1.70782 1.71239 1.71587 + Beta virt. eigenvalues -- 1.72198 1.72621 1.73308 1.74372 1.75512 + Beta virt. eigenvalues -- 1.76136 1.76740 1.77040 1.77776 1.77969 + Beta virt. eigenvalues -- 1.77990 1.78752 1.79300 1.80237 1.80540 + Beta virt. eigenvalues -- 1.80978 1.81509 1.82083 1.82413 1.83556 + Beta virt. eigenvalues -- 1.84341 1.84754 1.85540 1.86396 1.87239 + Beta virt. eigenvalues -- 1.87601 1.87641 1.89148 1.89317 1.89669 + Beta virt. eigenvalues -- 1.90794 1.92745 1.93787 1.94364 1.95240 + Beta virt. eigenvalues -- 1.95623 1.96281 1.97824 1.99101 2.00055 + Beta virt. eigenvalues -- 2.00861 2.01997 2.03425 2.04471 2.05885 + Beta virt. eigenvalues -- 2.06249 2.06762 2.07175 2.07956 2.08416 + Beta virt. eigenvalues -- 2.10557 2.11616 2.13093 2.15584 2.17019 + Beta virt. eigenvalues -- 2.17949 2.18400 2.18988 2.21036 2.21521 + Beta virt. eigenvalues -- 2.22272 2.23082 2.24338 2.24785 2.25884 + Beta virt. eigenvalues -- 2.27359 2.28871 2.29170 2.31658 2.31926 + Beta virt. eigenvalues -- 2.33218 2.35097 2.35608 2.36226 2.36966 + Beta virt. eigenvalues -- 2.37853 2.39685 2.39909 2.40764 2.42010 + Beta virt. eigenvalues -- 2.43154 2.43824 2.43923 2.44655 2.48018 + Beta virt. eigenvalues -- 2.49000 2.49628 2.51209 2.51479 2.53588 + Beta virt. eigenvalues -- 2.55246 2.56500 2.57139 2.59921 2.60172 + Beta virt. eigenvalues -- 2.62396 2.63612 2.64120 2.65652 2.67369 + Beta virt. eigenvalues -- 2.67803 2.67917 2.71177 2.72238 2.74001 + Beta virt. eigenvalues -- 2.74417 2.75209 2.75468 2.76014 2.78340 + Beta virt. eigenvalues -- 2.80552 2.82208 2.83126 2.83599 2.88850 + Beta virt. eigenvalues -- 2.89137 2.90894 2.94558 2.94651 2.95897 + Beta virt. eigenvalues -- 2.96746 2.97365 2.99499 3.01314 3.01542 + Beta virt. eigenvalues -- 3.02228 3.06752 3.07200 3.07610 3.07949 + Beta virt. eigenvalues -- 3.08767 3.09847 3.09981 3.11739 3.12534 + Beta virt. eigenvalues -- 3.14170 3.17326 3.19680 3.28105 3.30271 + Beta virt. eigenvalues -- 3.32650 3.48637 3.56172 3.58510 3.68636 + Beta virt. eigenvalues -- 3.83850 4.12528 4.14374 4.18950 4.22375 + Beta virt. eigenvalues -- 4.25585 4.26209 4.37952 4.42162 4.50258 + Beta virt. eigenvalues -- 4.66173 4.72972 5.64197 5.65391 5.66353 + Beta virt. eigenvalues -- 5.66980 5.69958 5.71954 5.72543 7.58206 + Beta virt. eigenvalues -- 34.54879 34.55759 34.70634 42.73652 118.16539 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.381798 0.253543 0.104684 -0.174795 0.109233 0.216831 + 2 C 0.253543 5.082887 0.302103 0.081847 -0.117555 0.051720 + 3 C 0.104684 0.302103 5.100443 0.289785 0.056906 -0.117812 + 4 C -0.174795 0.081847 0.289785 5.314452 0.266020 0.084088 + 5 C 0.109233 -0.117555 0.056906 0.266020 5.062711 0.335837 + 6 C 0.216831 0.051720 -0.117812 0.084088 0.335837 5.035224 + 7 H -0.076653 0.460967 -0.070928 0.015346 -0.002327 0.014771 + 8 H 0.014676 -0.062668 0.438510 -0.067274 0.013728 -0.001442 + 9 C 0.000538 0.009998 -0.079970 0.419482 -0.080969 0.008644 + 10 H 0.000022 -0.000464 0.006813 -0.018093 -0.008800 0.000541 + 11 H 0.000132 -0.000459 -0.000836 -0.016097 -0.002230 -0.000257 + 12 H -0.000013 0.000802 -0.011258 -0.017371 0.008096 -0.000452 + 13 H 0.016077 -0.001649 0.013528 -0.078863 0.449163 -0.053604 + 14 H -0.083008 0.013509 -0.002337 0.016560 -0.056866 0.465220 + 15 I 0.302197 -0.085001 0.009494 0.001430 0.009010 -0.086936 + 16 Br 0.000776 -0.000102 0.000027 -0.000103 -0.003797 -0.010613 + 17 Ni -0.004084 -0.001359 0.000099 -0.003791 -0.001885 0.010339 + 18 N 0.000538 -0.000375 -0.000035 0.000026 -0.000207 0.000583 + 19 C 0.000096 -0.000106 -0.000001 0.000002 0.000003 0.000254 + 20 C 0.000145 -0.000002 0.000001 -0.000000 -0.000001 0.000027 + 21 C -0.000124 -0.000091 0.000001 0.000000 0.000001 -0.000000 + 22 C -0.000199 0.000421 -0.000047 0.000003 -0.000015 0.000029 + 23 C -0.004268 0.002982 -0.001552 0.000241 -0.000738 0.001046 + 24 C 0.000194 -0.004769 -0.001146 -0.000583 0.000373 0.000142 + 25 C -0.000394 0.002155 0.000183 0.000805 -0.000128 -0.000090 + 26 C -0.000081 -0.000015 -0.002160 -0.000064 0.000021 0.000021 + 27 C -0.000109 0.000404 -0.000609 0.000204 -0.000096 0.000007 + 28 C 0.000303 -0.000795 0.002034 -0.005065 0.000232 -0.000553 + 29 N 0.001389 -0.002232 0.001689 -0.002209 0.001665 -0.001755 + 30 C -0.000083 0.000006 -0.000000 0.000000 0.000001 0.000002 + 31 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 + 32 H -0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000000 + 33 H 0.000025 0.000033 -0.000016 -0.000001 0.000001 0.000000 + 34 H 0.000046 -0.000047 0.000135 -0.000026 -0.000000 -0.000001 + 35 H 0.000003 -0.000026 -0.000033 -0.000028 0.000003 -0.000000 + 36 H 0.000002 -0.000019 -0.000053 -0.000047 -0.000014 -0.000000 + 37 C -0.000081 0.000061 -0.000338 -0.000917 -0.001945 0.000234 + 38 H -0.000002 -0.000000 0.000000 0.000000 -0.000002 0.000019 + 39 H 0.000020 0.000006 -0.000001 0.000001 0.000003 -0.000018 + 40 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000005 + 41 H -0.000008 -0.000024 0.000021 0.000432 0.004234 -0.000081 + 42 H -0.000002 -0.000001 0.000007 0.000084 -0.000018 0.000026 + 43 H 0.000003 -0.000002 0.000017 -0.000047 -0.000072 -0.000027 + 7 8 9 10 11 12 + 1 C -0.076653 0.014676 0.000538 0.000022 0.000132 -0.000013 + 2 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-0.000131 0.000045 -0.000036 -0.000087 0.000008 + 18 N -0.000001 0.000005 -0.000124 0.000083 0.000007 -0.000007 + 19 C 0.000001 0.000541 0.000675 -0.000091 0.000000 -0.000000 + 20 C 0.000000 0.000068 0.000060 0.000494 0.000000 0.000000 + 21 C 0.000000 -0.000007 -0.000011 0.000032 0.000000 -0.000000 + 22 C 0.000000 0.000001 -0.000003 0.000006 0.000000 -0.000000 + 23 C 0.000047 0.000018 0.000033 -0.000012 0.000014 -0.000007 + 24 C -0.000130 -0.000000 0.000001 -0.000004 -0.000001 0.000036 + 25 C -0.000012 -0.000000 -0.000000 -0.000000 -0.000008 0.000004 + 26 C -0.000104 -0.000000 0.000000 -0.000000 -0.000008 -0.000008 + 27 C -0.001266 0.000000 -0.000000 -0.000000 -0.000064 0.000167 + 28 C 0.001477 -0.000000 0.000000 0.000000 0.000642 0.000528 + 29 N -0.000947 -0.000005 -0.000000 -0.000001 -0.000317 0.000090 + 30 C -0.000000 -0.000138 0.000097 -0.000596 -0.000000 0.000000 + 31 H -0.000000 -0.000006 -0.000002 -0.000253 -0.000000 0.000000 + 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 + 33 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 + 34 H 0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000000 + 35 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 36 H 0.000268 0.000000 -0.000000 0.000000 0.000011 -0.000016 + 37 C 0.003086 -0.000000 -0.000000 0.000000 0.000403 -0.000406 + 38 H -0.000000 -0.001926 0.000659 0.000057 0.000001 -0.000000 + 39 H -0.000000 0.000659 -0.002342 -0.000012 -0.000001 0.000000 + 40 H 0.000000 0.000057 -0.000012 0.000964 0.000000 -0.000000 + 41 H 0.000403 0.000001 -0.000001 0.000000 -0.002114 0.000607 + 42 H -0.000406 -0.000000 0.000000 -0.000000 0.000607 -0.001910 + 43 H -0.000474 0.000000 0.000000 -0.000000 -0.000158 0.000158 + 43 + 1 C 0.000000 + 2 C -0.000000 + 3 C -0.000001 + 4 C -0.000010 + 5 C 0.000020 + 6 C -0.000001 + 7 H -0.000000 + 8 H -0.000000 + 9 C 0.000000 + 10 H 0.000004 + 11 H -0.000000 + 12 H 0.000000 + 13 H -0.000007 + 14 H 0.000000 + 15 I -0.000000 + 16 Br -0.000116 + 17 Ni -0.000066 + 18 N -0.000001 + 19 C 0.000000 + 20 C -0.000000 + 21 C -0.000000 + 22 C -0.000000 + 23 C -0.000004 + 24 C -0.000010 + 25 C 0.000005 + 26 C 0.000033 + 27 C 0.000509 + 28 C -0.000099 + 29 N 0.000082 + 30 C 0.000000 + 31 H 0.000000 + 32 H -0.000000 + 33 H 0.000000 + 34 H -0.000000 + 35 H 0.000000 + 36 H -0.000258 + 37 C -0.000474 + 38 H 0.000000 + 39 H 0.000000 + 40 H -0.000000 + 41 H -0.000158 + 42 H 0.000158 + 43 H 0.000846 + Mulliken charges and spin densities: + 1 2 + 1 C -0.059367 -0.001779 + 2 C 0.014320 0.001032 + 3 C -0.037348 -0.002276 + 4 C -0.105436 0.000890 + 5 C -0.039579 -0.001179 + 6 C 0.048042 0.000991 + 7 H 0.014267 -0.000048 + 8 H 0.009266 0.000086 + 9 C 0.015615 -0.000102 + 10 H 0.045206 0.000009 + 11 H 0.068749 0.000007 + 12 H 0.035489 0.000015 + 13 H 0.030778 0.000132 + 14 H 0.034126 0.000053 + 15 I -0.080423 0.000137 + 16 Br -0.585690 0.027885 + 17 Ni 0.322198 0.974398 + 18 N -0.288458 0.036439 + 19 C -0.046480 -0.020079 + 20 C -0.028836 0.012234 + 21 C 0.067876 -0.027431 + 22 C -0.063085 0.013668 + 23 C 0.135012 -0.018295 + 24 C 0.148532 -0.017492 + 25 C -0.065004 0.013364 + 26 C 0.055712 -0.026400 + 27 C -0.035747 0.011601 + 28 C -0.037596 -0.019006 + 29 N -0.286906 0.036361 + 30 C 0.054702 0.002606 + 31 H 0.026679 0.000290 + 32 H 0.032149 0.001376 + 33 H 0.020212 -0.000089 + 34 H 0.019040 -0.000056 + 35 H 0.031630 0.001324 + 36 H 0.024800 0.000356 + 37 C 0.047951 0.002699 + 38 H 0.097577 -0.001115 + 39 H 0.099644 -0.001305 + 40 H 0.033167 0.000538 + 41 H 0.101877 -0.001250 + 42 H 0.090074 -0.001042 + 43 H 0.035268 0.000455 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.059367 -0.001779 + 2 C 0.028586 0.000984 + 3 C -0.028083 -0.002189 + 4 C -0.105436 0.000890 + 5 C -0.008801 -0.001047 + 6 C 0.082168 0.001043 + 9 C 0.165059 -0.000071 + 15 I -0.080423 0.000137 + 16 Br -0.585690 0.027885 + 17 Ni 0.322198 0.974398 + 18 N -0.288458 0.036439 + 19 C -0.046480 -0.020079 + 20 C -0.002158 0.012524 + 21 C 0.100025 -0.026055 + 22 C -0.042874 0.013579 + 23 C 0.135012 -0.018295 + 24 C 0.148532 -0.017492 + 25 C -0.045964 0.013308 + 26 C 0.087342 -0.025076 + 27 C -0.010947 0.011957 + 28 C -0.037596 -0.019006 + 29 N -0.286906 0.036361 + 30 C 0.285090 0.000724 + 37 C 0.275169 0.000862 + APT charges: + 1 + 1 C -0.117027 + 2 C -0.493635 + 3 C -0.545877 + 4 C -0.094795 + 5 C -0.548877 + 6 C -0.472022 + 7 H 0.447729 + 8 H 0.487021 + 9 C -0.856225 + 10 H 0.213929 + 11 H 0.774497 + 12 H 0.287577 + 13 H 0.472356 + 14 H 0.428573 + 15 I 0.015527 + 16 Br -0.375944 + 17 Ni 0.175408 + 18 N -0.707006 + 19 C -0.343286 + 20 C -0.520100 + 21 C -0.389632 + 22 C -0.481547 + 23 C -0.358459 + 24 C -0.191756 + 25 C -0.527213 + 26 C -0.391254 + 27 C -0.506929 + 28 C -0.352945 + 29 N -0.566501 + 30 C -0.605509 + 31 H 0.979105 + 32 H 0.939522 + 33 H 0.449987 + 34 H 0.535001 + 35 H 0.793176 + 36 H 0.740581 + 37 C -0.625652 + 38 H 0.293333 + 39 H 0.026485 + 40 H 0.864466 + 41 H 0.068894 + 42 H 0.445567 + 43 H 0.633455 + Sum of APT charges = -0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.117027 + 2 C -0.045906 + 3 C -0.058855 + 4 C -0.094795 + 5 C -0.076521 + 6 C -0.043449 + 9 C 0.419778 + 15 I 0.015527 + 16 Br -0.375944 + 17 Ni 0.175408 + 18 N -0.707006 + 19 C -0.343286 + 20 C 0.459005 + 21 C 0.549890 + 22 C -0.031560 + 23 C -0.358459 + 24 C -0.191756 + 25 C 0.007788 + 26 C 0.401922 + 27 C 0.233652 + 28 C -0.352945 + 29 N -0.566501 + 30 C 0.578775 + 37 C 0.522264 + Electronic spatial extent (au): = 9520.3246 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 6.1728 Y= 5.8303 Z= -2.4845 Tot= 8.8470 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -171.9582 YY= -172.9923 ZZ= -192.9478 + XY= -17.7369 XZ= 14.7867 YZ= -3.8187 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 7.3412 YY= 6.3071 ZZ= -13.6484 + XY= -17.7369 XZ= 14.7867 YZ= -3.8187 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 363.8092 YYY= 85.7613 ZZZ= 135.5311 XYY= 126.2707 + XXY= 76.2094 XXZ= 5.4492 XZZ= 151.9584 YZZ= 44.8861 + YYZ= 5.2835 XYZ= -19.5450 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4670.5045 YYYY= -3547.8392 ZZZZ= -4050.8561 XXXY= 160.3010 + XXXZ= -204.3209 YYYX= 242.3876 YYYZ= 221.4024 ZZZX= -292.7659 + ZZZY= 298.1071 XXYY= -1396.1729 XXZZ= -1521.9506 YYZZ= -1300.9503 + XXYZ= 121.4836 YYXZ= -31.7718 ZZXY= 22.6083 + N-N= 3.605185041279D+03 E-N=-1.955335868966D+04 KE= 5.024847336234D+03 + Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 + Approx polarizability: 574.016 -3.999 459.982 24.619 -148.989 391.869 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) -0.00078 -0.87606 -0.31260 -0.29222 + 2 C(13) 0.00023 0.26009 0.09281 0.08676 + 3 C(13) -0.00040 -0.44462 -0.15865 -0.14831 + 4 C(13) 0.00019 0.21495 0.07670 0.07170 + 5 C(13) -0.00080 -0.89480 -0.31929 -0.29847 + 6 C(13) -0.00040 -0.44938 -0.16035 -0.14990 + 7 H(1) -0.00001 -0.06560 -0.02341 -0.02188 + 8 H(1) 0.00003 0.15156 0.05408 0.05055 + 9 C(13) -0.00005 -0.05901 -0.02105 -0.01968 + 10 H(1) 0.00000 0.01497 0.00534 0.00499 + 11 H(1) 0.00001 0.03018 0.01077 0.01007 + 12 H(1) 0.00000 0.00470 0.00168 0.00157 + 13 H(1) 0.00002 0.07068 0.02522 0.02358 + 14 H(1) -0.00005 -0.22959 -0.08192 -0.07658 + 15 I(127) -0.00000 -0.00014 -0.00005 -0.00005 + 16 Br(79) -0.00633 -7.11364 -2.53832 -2.37285 + 17 Ni(61) 0.07336 -29.35548 -10.47476 -9.79193 + 18 N(14) 0.07232 23.36696 8.33791 7.79438 + 19 C(13) -0.00279 -3.13510 -1.11868 -1.04576 + 20 C(13) 0.00587 6.59861 2.35455 2.20106 + 21 C(13) -0.00407 -4.57830 -1.63365 -1.52715 + 22 C(13) 0.00363 4.07545 1.45422 1.35942 + 23 C(13) -0.00575 -6.46431 -2.30663 -2.15626 + 24 C(13) -0.00568 -6.38864 -2.27963 -2.13102 + 25 C(13) 0.00360 4.05068 1.44538 1.35116 + 26 C(13) -0.00387 -4.34928 -1.55193 -1.45077 + 27 C(13) 0.00584 6.56822 2.34371 2.19092 + 28 C(13) -0.00256 -2.87635 -1.02635 -0.95945 + 29 N(14) 0.07415 23.95822 8.54889 7.99160 + 30 C(13) 0.00442 4.96883 1.77300 1.65742 + 31 H(1) 0.00009 0.40626 0.14496 0.13551 + 32 H(1) 0.00039 1.75779 0.62722 0.58634 + 33 H(1) 0.00001 0.04541 0.01620 0.01515 + 34 H(1) 0.00002 0.08955 0.03196 0.02987 + 35 H(1) 0.00038 1.68556 0.60145 0.56224 + 36 H(1) 0.00010 0.46597 0.16627 0.15543 + 37 C(13) 0.00420 4.72273 1.68519 1.57533 + 38 H(1) -0.00034 -1.52652 -0.54470 -0.50919 + 39 H(1) -0.00036 -1.62674 -0.58046 -0.54262 + 40 H(1) 0.00018 0.80892 0.28864 0.26983 + 41 H(1) -0.00028 -1.23486 -0.44063 -0.41191 + 42 H(1) -0.00040 -1.76676 -0.63042 -0.58933 + 43 H(1) 0.00015 0.66077 0.23578 0.22041 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.001033 -0.002990 0.004023 + 2 Atom -0.000695 -0.001491 0.002186 + 3 Atom 0.001800 -0.001562 -0.000238 + 4 Atom 0.000705 -0.000439 -0.000266 + 5 Atom -0.000418 0.001126 -0.000708 + 6 Atom -0.004974 -0.000291 0.005265 + 7 Atom -0.000277 -0.001036 0.001313 + 8 Atom 0.000775 -0.000831 0.000056 + 9 Atom 0.000947 -0.000131 -0.000816 + 10 Atom 0.000999 0.000230 -0.001229 + 11 Atom 0.000352 0.000096 -0.000449 + 12 Atom 0.001123 -0.000460 -0.000662 + 13 Atom -0.001670 0.003639 -0.001969 + 14 Atom -0.004424 0.000755 0.003670 + 15 Atom -0.001420 -0.001492 0.002912 + 16 Atom 0.197070 -0.177170 -0.019900 + 17 Atom 1.597021 0.273502 -1.870523 + 18 Atom -0.052543 0.047973 0.004570 + 19 Atom 0.011831 0.002519 -0.014349 + 20 Atom -0.005632 0.002366 0.003266 + 21 Atom 0.011784 0.000975 -0.012759 + 22 Atom -0.006431 0.002654 0.003777 + 23 Atom 0.011471 0.003640 -0.015111 + 24 Atom 0.015934 -0.003678 -0.012257 + 25 Atom -0.002363 0.000785 0.001578 + 26 Atom 0.014746 -0.004103 -0.010643 + 27 Atom 0.003088 -0.002081 -0.001006 + 28 Atom 0.022468 -0.008553 -0.013915 + 29 Atom 0.077644 -0.038597 -0.039047 + 30 Atom 0.006960 -0.002695 -0.004265 + 31 Atom -0.000168 0.000461 -0.000293 + 32 Atom 0.000965 -0.000310 -0.000654 + 33 Atom -0.000620 0.000823 -0.000203 + 34 Atom 0.000104 0.000306 -0.000410 + 35 Atom 0.000054 0.000129 -0.000183 + 36 Atom 0.002164 -0.001135 -0.001029 + 37 Atom 0.003694 -0.002712 -0.000982 + 38 Atom 0.007761 -0.001834 -0.005927 + 39 Atom 0.006615 -0.005099 -0.001516 + 40 Atom 0.001858 -0.000555 -0.001303 + 41 Atom 0.002781 0.002101 -0.004882 + 42 Atom 0.000925 -0.004275 0.003350 + 43 Atom 0.002196 -0.001226 -0.000969 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -0.000105 -0.001785 -0.000248 + 2 Atom -0.000252 -0.002358 0.000897 + 3 Atom -0.000648 -0.001974 -0.000886 + 4 Atom -0.002128 -0.002118 0.001851 + 5 Atom -0.003135 -0.002539 0.002703 + 6 Atom -0.001671 -0.002378 0.007359 + 7 Atom 0.000149 -0.001433 -0.000235 + 8 Atom -0.000413 -0.001275 0.000078 + 9 Atom -0.001383 -0.000706 0.000498 + 10 Atom -0.001842 -0.000264 0.000200 + 11 Atom -0.000890 -0.000473 0.000409 + 12 Atom -0.000859 -0.000525 0.000243 + 13 Atom -0.002965 -0.001223 0.002805 + 14 Atom 0.001076 0.001194 0.006625 + 15 Atom -0.000028 0.000406 -0.000275 + 16 Atom -0.260748 0.210511 -0.021482 + 17 Atom 0.554491 0.573878 -2.308678 + 18 Atom -0.005828 0.003687 -0.057591 + 19 Atom -0.006561 0.006305 -0.022666 + 20 Atom -0.002151 0.001177 0.000493 + 21 Atom 0.000276 0.000689 -0.020567 + 22 Atom 0.001501 -0.001409 0.003624 + 23 Atom 0.005921 -0.002116 -0.025997 + 24 Atom 0.008675 -0.002131 -0.024093 + 25 Atom 0.002786 -0.002179 0.005437 + 26 Atom 0.002347 0.000933 -0.018671 + 27 Atom 0.001049 -0.000014 0.004393 + 28 Atom -0.001867 0.005088 -0.017124 + 29 Atom 0.034174 -0.024831 0.000673 + 30 Atom -0.005095 0.003974 -0.002147 + 31 Atom -0.001355 0.000967 -0.001097 + 32 Atom 0.000102 -0.000030 -0.000377 + 33 Atom 0.001480 -0.001034 -0.001174 + 34 Atom 0.001693 -0.001188 -0.000863 + 35 Atom -0.000103 0.000224 -0.000852 + 36 Atom -0.000371 0.000740 0.000010 + 37 Atom -0.004576 0.005922 -0.003951 + 38 Atom -0.007312 -0.000625 0.000033 + 39 Atom -0.001824 0.007272 -0.001321 + 40 Atom -0.002368 0.001673 -0.001010 + 41 Atom -0.008652 0.004422 -0.004481 + 42 Atom -0.001820 0.006858 -0.002436 + 43 Atom -0.001840 0.002096 -0.000914 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.0030 -0.405 -0.144 -0.135 0.1087 0.9921 0.0625 + 1 C(13) Bbb -0.0016 -0.212 -0.076 -0.071 0.9472 -0.1225 0.2964 + Bcc 0.0046 0.617 0.220 0.206 -0.3017 -0.0270 0.9530 + + Baa -0.0021 -0.284 -0.101 -0.095 0.7592 -0.4139 0.5022 + 2 C(13) Bbb -0.0016 -0.208 -0.074 -0.069 0.4438 0.8937 0.0656 + Bcc 0.0037 0.492 0.176 0.164 -0.4760 0.1731 0.8622 + + Baa -0.0026 -0.349 -0.124 -0.116 0.3676 0.7268 0.5802 + 3 C(13) Bbb -0.0004 -0.055 -0.019 -0.018 -0.3622 0.6865 -0.6305 + Bcc 0.0030 0.403 0.144 0.134 0.8566 -0.0216 -0.5156 + + Baa -0.0022 -0.298 -0.106 -0.099 0.1514 0.7940 -0.5887 + 4 C(13) Bbb -0.0019 -0.257 -0.092 -0.086 0.7367 0.3065 0.6028 + Bcc 0.0041 0.554 0.198 0.185 0.6591 -0.5250 -0.5385 + + Baa -0.0031 -0.422 -0.151 -0.141 0.7789 0.1943 0.5963 + 5 C(13) Bbb -0.0026 -0.345 -0.123 -0.115 0.3025 0.7165 -0.6286 + Bcc 0.0057 0.766 0.273 0.256 -0.5494 0.6700 0.4993 + + Baa -0.0055 -0.739 -0.264 -0.247 0.9707 0.2339 0.0545 + 6 C(13) Bbb -0.0054 -0.721 -0.257 -0.241 -0.1587 0.7951 -0.5854 + Bcc 0.0109 1.461 0.521 0.487 -0.1803 0.5596 0.8089 + + Baa -0.0011 -0.598 -0.214 -0.200 0.8592 -0.1401 0.4921 + 7 H(1) Bbb -0.0011 -0.565 -0.202 -0.188 0.0779 0.9864 0.1448 + Bcc 0.0022 1.163 0.415 0.388 -0.5057 -0.0861 0.8584 + + Baa -0.0011 -0.578 -0.206 -0.193 0.5128 0.6771 0.5278 + 8 H(1) Bbb -0.0007 -0.380 -0.135 -0.127 -0.3238 0.7219 -0.6115 + Bcc 0.0018 0.957 0.342 0.319 0.7951 -0.1427 -0.5895 + + Baa -0.0011 -0.146 -0.052 -0.049 0.3206 0.7598 -0.5656 + 9 C(13) Bbb -0.0011 -0.142 -0.051 -0.047 0.5198 0.3581 0.7756 + Bcc 0.0021 0.288 0.103 0.096 0.7919 -0.5426 -0.2801 + + Baa -0.0013 -0.680 -0.243 -0.227 0.5584 0.6083 0.5641 + 10 H(1) Bbb -0.0013 -0.667 -0.238 -0.223 -0.3009 -0.4852 0.8210 + Bcc 0.0025 1.348 0.481 0.450 0.7731 -0.6282 -0.0879 + + Baa -0.0007 -0.360 -0.129 -0.120 0.6735 0.7349 0.0795 + 11 H(1) Bbb -0.0007 -0.356 -0.127 -0.119 0.1932 -0.2789 0.9407 + Bcc 0.0013 0.716 0.256 0.239 0.7135 -0.6182 -0.3299 + + Baa -0.0008 -0.449 -0.160 -0.150 0.3072 0.8968 -0.3183 + 12 H(1) Bbb -0.0008 -0.429 -0.153 -0.143 0.3426 0.2079 0.9162 + Bcc 0.0016 0.877 0.313 0.293 0.8878 -0.3905 -0.2434 + + Baa -0.0031 -1.671 -0.596 -0.557 -0.0309 -0.3941 0.9186 + 13 H(1) Bbb -0.0030 -1.595 -0.569 -0.532 0.9242 0.3387 0.1764 + Bcc 0.0061 3.266 1.165 1.090 -0.3806 0.8544 0.3538 + + Baa -0.0047 -2.499 -0.892 -0.834 0.7782 -0.5415 0.3182 + 14 H(1) Bbb -0.0045 -2.401 -0.857 -0.801 0.6170 0.5647 -0.5481 + Bcc 0.0092 4.901 1.749 1.635 0.1171 0.6228 0.7735 + + Baa -0.0015 -0.162 -0.058 -0.054 0.0486 0.9972 0.0575 + 15 I(127) Bbb -0.0015 -0.157 -0.056 -0.052 0.9945 -0.0430 -0.0951 + Bcc 0.0030 0.319 0.114 0.106 0.0924 -0.0618 0.9938 + + Baa -0.3342 -44.824 -15.994 -14.952 0.5114 0.8100 -0.2872 + 16 Br(79) Bbb -0.0865 -11.608 -4.142 -3.872 -0.2275 0.4498 0.8637 + Bcc 0.4207 56.433 20.137 18.824 0.8287 -0.3763 0.4143 + + Baa -3.4649 165.489 59.051 55.201 -0.1528 0.5356 0.8305 + 17 Ni(61) Bbb 1.5750 -75.223 -26.841 -25.092 0.7300 -0.5053 0.4602 + Bcc 1.8899 -90.267 -32.209 -30.110 0.6662 0.6766 -0.3137 + + Baa -0.0529 -2.040 -0.728 -0.680 0.9987 0.0494 -0.0146 + 18 N(14) Bbb -0.0353 -1.360 -0.485 -0.454 -0.0161 0.5681 0.8228 + Bcc 0.0882 3.400 1.213 1.134 -0.0489 0.8215 -0.5682 + + Baa -0.0302 -4.046 -1.444 -1.350 -0.0355 0.5649 0.8244 + 19 C(13) Bbb 0.0055 0.744 0.265 0.248 0.8164 0.4921 -0.3020 + Bcc 0.0246 3.302 1.178 1.101 -0.5763 0.6624 -0.4787 + + Baa -0.0063 -0.851 -0.304 -0.284 0.9608 0.2448 -0.1303 + 20 C(13) Bbb 0.0028 0.382 0.136 0.127 -0.2737 0.9124 -0.3044 + Bcc 0.0035 0.469 0.167 0.156 0.0444 0.3281 0.9436 + + Baa -0.0276 -3.702 -1.321 -1.235 -0.0183 0.5843 0.8113 + 21 C(13) Bbb 0.0118 1.582 0.564 0.528 0.9988 0.0470 -0.0113 + Bcc 0.0158 2.120 0.757 0.707 -0.0447 0.8101 -0.5845 + + Baa -0.0071 -0.949 -0.339 -0.317 0.9549 -0.2212 0.1979 + 22 C(13) Bbb 0.0002 0.025 0.009 0.008 0.2967 0.7278 -0.6183 + Bcc 0.0069 0.924 0.330 0.308 -0.0073 0.6491 0.7606 + + Baa -0.0334 -4.487 -1.601 -1.497 -0.0378 0.5778 0.8153 + 23 C(13) Bbb 0.0087 1.173 0.419 0.391 0.9076 -0.3215 0.2699 + Bcc 0.0247 3.313 1.182 1.105 0.4181 0.7502 -0.5123 + + Baa -0.0328 -4.397 -1.569 -1.467 -0.0828 0.6502 0.7552 + 24 C(13) Bbb 0.0084 1.126 0.402 0.376 0.7096 -0.4936 0.5028 + Bcc 0.0244 3.271 1.167 1.091 0.6997 0.5775 -0.4206 + + Baa -0.0070 -0.935 -0.334 -0.312 0.6081 -0.5905 0.5306 + 25 C(13) Bbb 0.0003 0.044 0.016 0.015 0.7929 0.4196 -0.4418 + Bcc 0.0066 0.892 0.318 0.297 0.0383 0.6894 0.7234 + + Baa -0.0264 -3.549 -1.266 -1.184 -0.0540 0.6436 0.7635 + 26 C(13) Bbb 0.0112 1.502 0.536 0.501 -0.3088 0.7163 -0.6257 + Bcc 0.0153 2.047 0.730 0.683 0.9496 0.2695 -0.1601 + + Baa -0.0060 -0.810 -0.289 -0.270 -0.0872 0.7504 -0.6552 + 27 C(13) Bbb 0.0023 0.312 0.111 0.104 0.6306 -0.4676 -0.6195 + Bcc 0.0037 0.499 0.178 0.166 0.7712 0.4672 0.4324 + + Baa -0.0287 -3.852 -1.375 -1.285 -0.0524 0.6438 0.7634 + 28 C(13) Bbb 0.0048 0.650 0.232 0.217 0.2562 0.7475 -0.6128 + Bcc 0.0239 3.202 1.142 1.068 0.9652 -0.1634 0.2041 + + Baa -0.0531 -2.046 -0.730 -0.683 -0.3074 0.7536 -0.5810 + 29 N(14) Bbb -0.0382 -1.475 -0.526 -0.492 -0.0093 0.6082 0.7937 + Bcc 0.0913 3.521 1.256 1.175 0.9515 0.2494 -0.1800 + + Baa -0.0058 -0.778 -0.278 -0.259 -0.0900 0.4626 0.8820 + 30 C(13) Bbb -0.0047 -0.634 -0.226 -0.211 0.4743 0.7986 -0.3705 + Bcc 0.0105 1.412 0.504 0.471 0.8758 -0.3850 0.2913 + + Baa -0.0013 -0.678 -0.242 -0.226 0.8338 0.4498 -0.3201 + 31 H(1) Bbb -0.0011 -0.574 -0.205 -0.192 -0.0006 0.5806 0.8142 + Bcc 0.0023 1.252 0.447 0.417 -0.5521 0.6786 -0.4844 + + Baa -0.0009 -0.479 -0.171 -0.160 -0.0162 0.5425 0.8399 + 32 H(1) Bbb -0.0001 -0.042 -0.015 -0.014 -0.0975 0.8352 -0.5413 + Bcc 0.0010 0.520 0.186 0.174 0.9951 0.0907 -0.0393 + + Baa -0.0016 -0.872 -0.311 -0.291 0.8705 -0.3682 0.3267 + 33 H(1) Bbb -0.0010 -0.516 -0.184 -0.172 -0.0590 0.5808 0.8119 + Bcc 0.0026 1.388 0.495 0.463 0.4887 0.7260 -0.4839 + + Baa -0.0016 -0.860 -0.307 -0.287 0.7687 -0.4966 0.4032 + 34 H(1) Bbb -0.0010 -0.525 -0.187 -0.175 -0.0404 0.5914 0.8054 + Bcc 0.0026 1.386 0.494 0.462 0.6384 0.6354 -0.4345 + + Baa -0.0009 -0.483 -0.172 -0.161 -0.1133 0.6251 0.7722 + 35 H(1) Bbb 0.0000 0.004 0.001 0.001 0.9597 0.2700 -0.0777 + Bcc 0.0009 0.480 0.171 0.160 -0.2571 0.7323 -0.6306 + + Baa -0.0013 -0.679 -0.242 -0.226 -0.2257 -0.6614 0.7153 + 36 H(1) Bbb -0.0011 -0.583 -0.208 -0.194 -0.0667 0.7430 0.6660 + Bcc 0.0024 1.261 0.450 0.421 0.9719 -0.1026 0.2118 + + Baa -0.0059 -0.792 -0.282 -0.264 -0.0551 0.7450 0.6648 + 37 C(13) Bbb -0.0046 -0.613 -0.219 -0.204 0.6687 0.5220 -0.5295 + Bcc 0.0105 1.405 0.501 0.469 0.7415 -0.4154 0.5269 + + Baa -0.0061 -3.278 -1.170 -1.093 0.3052 0.5117 0.8032 + 38 H(1) Bbb -0.0056 -2.979 -1.063 -0.994 0.3646 0.7163 -0.5949 + Bcc 0.0117 6.257 2.233 2.087 0.8797 -0.4744 -0.0320 + + Baa -0.0059 -3.137 -1.119 -1.046 -0.4132 0.4103 0.8129 + 39 H(1) Bbb -0.0053 -2.833 -1.011 -0.945 0.3172 0.9017 -0.2939 + Bcc 0.0112 5.970 2.130 1.991 0.8536 -0.1364 0.5027 + + Baa -0.0020 -1.081 -0.386 -0.361 -0.5192 -0.2815 0.8070 + 40 H(1) Bbb -0.0020 -1.067 -0.381 -0.356 0.2985 0.8250 0.4799 + Bcc 0.0040 2.148 0.766 0.716 0.8009 -0.4900 0.3443 + + Baa -0.0071 -3.783 -1.350 -1.262 -0.1099 0.3501 0.9303 + 41 H(1) Bbb -0.0062 -3.303 -1.178 -1.102 0.7257 0.6678 -0.1656 + Bcc 0.0133 7.086 2.529 2.364 0.6792 -0.6569 0.3274 + + Baa -0.0051 -2.697 -0.962 -0.900 -0.3451 0.7880 0.5099 + 42 H(1) Bbb -0.0047 -2.510 -0.896 -0.837 0.6992 0.5783 -0.4204 + Bcc 0.0098 5.207 1.858 1.737 0.6262 -0.2114 0.7505 + + Baa -0.0020 -1.082 -0.386 -0.361 0.3806 0.9237 0.0438 + 43 H(1) Bbb -0.0020 -1.074 -0.383 -0.358 -0.3994 0.1215 0.9087 + Bcc 0.0040 2.156 0.769 0.719 0.8340 -0.3634 0.4152 + + + --------------------------------------------------------------------------------- + + + This type of calculation cannot be archived. + + + TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. + Job cpu time: 7 days 13 hours 0 minutes 17.5 seconds. + Elapsed time: 0 days 5 hours 5 minutes 30.2 seconds. + File lengths (MBytes): RWF= 2831 Int= 0 D2E= 0 Chk= 33 Scr= 1 + Normal termination of Gaussian 16 at Tue Dec 19 07:33:05 2023. + Initial command: + /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1.exe "/tmp/gallarat/13126481.slurm/Gau-614016.inp" -scrdir="/tmp/gallarat/13126481.slurm/" + Entering Link 1 = /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1.exe PID= 739212. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 19-Dec-2023 + ****************************************** + %nprocs=36 + Will use up to 36 processors via shared memory. + %mem=36000MB + %chk=Cat1_TSOA_CfA_Cf0_IRCf.chk + ---------------------------------------------------------------------- + #p pbe1pbe/gen opt=(nolinear,maxstep=20) pseudo=read empiricaldispersi + on=gd3bj freq=noraman geom=check guess=read + ---------------------------------------------------------------------- + 1/8=20,18=20,19=1,26=3,29=2,38=1/1,3; + 2/9=110,12=2,40=1/2; + 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,71=1,74=-13,116=-2,124=41/1,2,3; + 4/5=1/1; + 5/5=2,38=6/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/8=20,18=20,19=1,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,71=1,74=-13,82=7,124=41/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/8=20,18=20,19=1,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + Leave Link 1 at Tue Dec 19 07:33:05 2023, MaxMem= 4718592000 cpu: 0.7 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l101.exe) + ---------------------- + Cat1_TSOA_CfA_Cf0_IRCf + ---------------------- + Structure from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + Charge = 0 Multiplicity = 2 + Z-Matrix found in chk file. + C,0,0.226025,-1.199781,-0.99096 + C,0,0.90659,-0.472939,-1.988097 + C,0,2.257942,-0.694406,-2.200195 + C,0,2.968596,-1.672907,-1.482188 + C,0,2.248169,-2.47187,-0.588012 + C,0,0.889059,-2.269669,-0.361212 + H,0,0.379547,0.293085,-2.559998 + H,0,2.785251,-0.08675,-2.942078 + C,0,4.446304,-1.841789,-1.667876 + H,0,4.787385,-2.830132,-1.328 + H,0,4.741661,-1.722257,-2.721249 + H,0,5.002351,-1.084775,-1.086998 + H,0,2.761867,-3.277266,-0.054314 + H,0,0.340645,-2.921081,0.323299 + I,0,-2.037543,-1.508522,-1.237956 + Br,0,-1.946028,-0.099408,2.507149 + Ni,0,-0.602652,-0.078248,0.529733 + N,0,-0.470662,1.792281,-0.313301 + C,0,-1.487198,2.510389,-0.812804 + C,0,-1.236484,3.709338,-1.493919 + C,0,0.066821,4.162311,-1.632043 + C,0,1.099058,3.438328,-1.045717 + C,0,0.790607,2.256396,-0.374024 + C,0,1.803856,1.488673,0.388765 + C,0,3.158586,1.821489,0.386982 + C,0,4.018133,1.112129,1.217212 + C,0,3.498983,0.117259,2.03299 + C,0,2.131723,-0.182462,1.977209 + N,0,1.325664,0.487645,1.143077 + C,0,-2.880605,2.019969,-0.610393 + H,0,-2.075207,4.275871,-1.901568 + H,0,0.278964,5.090782,-2.166796 + H,0,2.123397,3.805062,-1.090897 + H,0,3.539767,2.620991,-0.246727 + H,0,5.084504,1.347853,1.237592 + H,0,4.139887,-0.439316,2.718728 + C,0,1.538455,-1.243996,2.84008 + H,0,-2.976069,1.542219,0.377073 + H,0,-3.135418,1.257681,-1.361965 + H,0,-3.596833,2.847581,-0.697515 + H,0,1.437159,-2.181022,2.271773 + H,0,0.527381,-0.953267,3.163553 + H,0,2.176065,-1.441619,3.711776 + Recover connectivity data from disk. + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 + NAtoms= 43 NQM= 43 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 1 1 12 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 0 1 + AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 1 1 1 1 127 79 58 14 12 12 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 78.9183361 57.9353471 14.0030740 12.0000000 12.0000000 + NucSpn= 1 1 1 1 5 3 0 2 0 0 + AtZEff= 1.0000000 1.0000000 1.0000000 1.00000005830.0000000 24.5000000 25.4800000 4.5500000 3.6000000 3.6000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 -71.0000000 31.3000000 0.0000000 2.0440000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.8132800 2.1063990 0.0000000 0.4037610 0.0000000 0.0000000 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 53.0000000 35.0000000 28.0000000 7.0000000 6.0000000 6.0000000 + + Atom 21 22 23 24 25 26 27 28 29 30 + IAtWgt= 12 12 12 12 12 12 12 12 14 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 2 0 + AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 6.0000000 + + Atom 31 32 33 34 35 36 37 38 39 40 + IAtWgt= 1 1 1 1 1 1 12 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 0 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 + + Atom 41 42 43 + IAtWgt= 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Dec 19 07:33:05 2023, MaxMem= 4718592000 cpu: 8.3 elap: 0.2 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4035 estimate D2E/DX2 ! + ! R2 R(1,6) 1.3991 estimate D2E/DX2 ! + ! R3 R(1,15) 2.0793 estimate D2E/DX2 ! + ! R4 R(1,17) 3.7003 estimate D2E/DX2 ! + ! R5 R(2,3) 1.3949 estimate D2E/DX2 ! + ! R6 R(2,7) 1.0856 estimate D2E/DX2 ! + ! R7 R(3,4) 1.4056 estimate D2E/DX2 ! + ! R8 R(3,8) 1.1003 estimate D2E/DX2 ! + ! R9 R(4,5) 1.407 estimate D2E/DX2 ! + ! R10 R(4,9) 1.4994 estimate D2E/DX2 ! + ! R11 R(5,6) 1.3976 estimate D2E/DX2 ! + ! R12 R(5,13) 1.085 estimate D2E/DX2 ! + ! R13 R(6,14) 1.0648 estimate D2E/DX2 ! + ! R14 R(9,10) 1.0997 estimate D2E/DX2 ! + ! R15 R(9,11) 1.1037 estimate D2E/DX2 ! + ! R16 R(9,12) 1.096 estimate D2E/DX2 ! + ! R17 R(15,17) 4.6178 estimate D2E/DX2 ! + ! R18 R(16,17) 2.2919 estimate D2E/DX2 ! + ! R19 R(17,18) 1.9795 estimate D2E/DX2 ! + ! R20 R(17,29) 1.9813 estimate D2E/DX2 ! + ! R21 R(18,19) 1.3435 estimate D2E/DX2 ! + ! R22 R(18,23) 1.3474 estimate D2E/DX2 ! + ! R23 R(19,20) 1.3981 estimate D2E/DX2 ! + ! R24 R(19,30) 1.4917 estimate D2E/DX2 ! + ! R25 R(20,21) 1.3899 estimate D2E/DX2 ! + ! R26 R(20,31) 1.0922 estimate D2E/DX2 ! + ! R27 R(21,22) 1.39 estimate D2E/DX2 ! + ! R28 R(21,32) 1.0907 estimate D2E/DX2 ! + ! R29 R(22,23) 1.3952 estimate D2E/DX2 ! + ! R30 R(22,33) 1.0901 estimate D2E/DX2 ! + ! R31 R(23,24) 1.4771 estimate D2E/DX2 ! + ! R32 R(24,25) 1.3947 estimate D2E/DX2 ! + ! R33 R(24,29) 1.3461 estimate D2E/DX2 ! + ! R34 R(25,26) 1.389 estimate D2E/DX2 ! + ! R35 R(25,34) 1.0891 estimate D2E/DX2 ! + ! R36 R(26,27) 1.3911 estimate D2E/DX2 ! + ! R37 R(26,35) 1.0922 estimate D2E/DX2 ! + ! R38 R(27,28) 1.3969 estimate D2E/DX2 ! + ! R39 R(27,36) 1.0911 estimate D2E/DX2 ! + ! R40 R(28,29) 1.3432 estimate D2E/DX2 ! + ! R41 R(28,37) 1.4917 estimate D2E/DX2 ! + ! R42 R(30,38) 1.1029 estimate D2E/DX2 ! + ! R43 R(30,39) 1.1013 estimate D2E/DX2 ! + ! R44 R(30,40) 1.0983 estimate D2E/DX2 ! + ! R45 R(37,41) 1.1006 estimate D2E/DX2 ! + ! R46 R(37,42) 1.102 estimate D2E/DX2 ! + ! R47 R(37,43) 1.0976 estimate D2E/DX2 ! + ! A1 A(2,1,6) 120.4913 estimate D2E/DX2 ! + ! A2 A(2,1,15) 119.8808 estimate D2E/DX2 ! + ! A3 A(2,1,17) 109.1605 estimate D2E/DX2 ! + ! A4 A(6,1,15) 119.6272 estimate D2E/DX2 ! + ! A5 A(6,1,17) 57.3968 estimate D2E/DX2 ! + ! A6 A(1,2,3) 119.5506 estimate D2E/DX2 ! + ! A7 A(1,2,7) 119.9215 estimate D2E/DX2 ! + ! A8 A(3,2,7) 120.5266 estimate D2E/DX2 ! + ! A9 A(2,3,4) 121.3166 estimate D2E/DX2 ! + ! A10 A(2,3,8) 119.2641 estimate D2E/DX2 ! + ! A11 A(4,3,8) 119.4191 estimate D2E/DX2 ! + ! A12 A(3,4,5) 117.7915 estimate D2E/DX2 ! + ! A13 A(3,4,9) 120.6976 estimate D2E/DX2 ! + ! A14 A(5,4,9) 121.5022 estimate D2E/DX2 ! + ! A15 A(4,5,6) 121.8984 estimate D2E/DX2 ! + ! A16 A(4,5,13) 119.4442 estimate D2E/DX2 ! + ! A17 A(6,5,13) 118.6475 estimate D2E/DX2 ! + ! A18 A(1,6,5) 118.9163 estimate D2E/DX2 ! + ! A19 A(1,6,14) 122.9904 estimate D2E/DX2 ! + ! A20 A(5,6,14) 118.0914 estimate D2E/DX2 ! + ! A21 A(4,9,10) 111.5654 estimate D2E/DX2 ! + ! A22 A(4,9,11) 110.7599 estimate D2E/DX2 ! + ! A23 A(4,9,12) 111.5603 estimate D2E/DX2 ! + ! A24 A(10,9,11) 106.8705 estimate D2E/DX2 ! + ! A25 A(10,9,12) 108.2334 estimate D2E/DX2 ! + ! A26 A(11,9,12) 107.6457 estimate D2E/DX2 ! + ! A27 A(1,17,16) 107.9517 estimate D2E/DX2 ! + ! A28 A(1,17,18) 71.4557 estimate D2E/DX2 ! + ! A29 A(1,17,29) 77.1542 estimate D2E/DX2 ! + ! A30 A(15,17,16) 108.8252 estimate D2E/DX2 ! + ! A31 A(15,17,18) 53.1895 estimate D2E/DX2 ! + ! A32 A(15,17,29) 93.3131 estimate D2E/DX2 ! + ! A33 A(16,17,18) 139.7538 estimate D2E/DX2 ! + ! A34 A(16,17,29) 138.1259 estimate D2E/DX2 ! + ! A35 A(18,17,29) 81.9294 estimate D2E/DX2 ! + ! A36 A(17,18,19) 125.4358 estimate D2E/DX2 ! + ! A37 A(17,18,23) 114.2189 estimate D2E/DX2 ! + ! A38 A(19,18,23) 120.316 estimate D2E/DX2 ! + ! A39 A(18,19,20) 120.6119 estimate D2E/DX2 ! + ! A40 A(18,19,30) 117.172 estimate D2E/DX2 ! + ! A41 A(20,19,30) 122.2121 estimate D2E/DX2 ! + ! A42 A(19,20,21) 119.6183 estimate D2E/DX2 ! + ! A43 A(19,20,31) 119.128 estimate D2E/DX2 ! + ! A44 A(21,20,31) 121.2472 estimate D2E/DX2 ! + ! A45 A(20,21,22) 119.145 estimate D2E/DX2 ! + ! A46 A(20,21,32) 120.5865 estimate D2E/DX2 ! + ! A47 A(22,21,32) 120.2675 estimate D2E/DX2 ! + ! A48 A(21,22,23) 118.646 estimate D2E/DX2 ! + ! A49 A(21,22,33) 120.4716 estimate D2E/DX2 ! + ! A50 A(23,22,33) 120.8802 estimate D2E/DX2 ! + ! A51 A(18,23,22) 121.6519 estimate D2E/DX2 ! + ! A52 A(18,23,24) 114.5057 estimate D2E/DX2 ! + ! A53 A(22,23,24) 123.8218 estimate D2E/DX2 ! + ! A54 A(23,24,25) 123.8423 estimate D2E/DX2 ! + ! A55 A(23,24,29) 114.5891 estimate D2E/DX2 ! + ! A56 A(25,24,29) 121.5526 estimate D2E/DX2 ! + ! A57 A(24,25,26) 118.6549 estimate D2E/DX2 ! + ! A58 A(24,25,34) 120.8026 estimate D2E/DX2 ! + ! A59 A(26,25,34) 120.5423 estimate D2E/DX2 ! + ! A60 A(25,26,27) 119.1835 estimate D2E/DX2 ! + ! A61 A(25,26,35) 120.3289 estimate D2E/DX2 ! + ! A62 A(27,26,35) 120.4871 estimate D2E/DX2 ! + ! A63 A(26,27,28) 119.5782 estimate D2E/DX2 ! + ! A64 A(26,27,36) 121.0202 estimate D2E/DX2 ! + ! A65 A(28,27,36) 119.4016 estimate D2E/DX2 ! + ! A66 A(27,28,29) 120.5218 estimate D2E/DX2 ! + ! A67 A(27,28,37) 122.2962 estimate D2E/DX2 ! + ! A68 A(29,28,37) 117.1758 estimate D2E/DX2 ! + ! A69 A(17,29,24) 114.0278 estimate D2E/DX2 ! + ! A70 A(17,29,28) 125.2554 estimate D2E/DX2 ! + ! A71 A(24,29,28) 120.4956 estimate D2E/DX2 ! + ! A72 A(19,30,38) 110.6821 estimate D2E/DX2 ! + ! A73 A(19,30,39) 109.9939 estimate D2E/DX2 ! + ! A74 A(19,30,40) 111.3092 estimate D2E/DX2 ! + ! A75 A(38,30,39) 105.8383 estimate D2E/DX2 ! + ! A76 A(38,30,40) 109.5999 estimate D2E/DX2 ! + ! A77 A(39,30,40) 109.2632 estimate D2E/DX2 ! + ! A78 A(28,37,41) 110.45 estimate D2E/DX2 ! + ! A79 A(28,37,42) 110.2756 estimate D2E/DX2 ! + ! A80 A(28,37,43) 111.5892 estimate D2E/DX2 ! + ! A81 A(41,37,42) 105.5242 estimate D2E/DX2 ! + ! A82 A(41,37,43) 109.9181 estimate D2E/DX2 ! + ! A83 A(42,37,43) 108.8967 estimate D2E/DX2 ! + ! D1 D(6,1,2,3) 1.3362 estimate D2E/DX2 ! + ! D2 D(6,1,2,7) -179.0907 estimate D2E/DX2 ! + ! D3 D(15,1,2,3) -178.3544 estimate D2E/DX2 ! + ! D4 D(15,1,2,7) 1.2187 estimate D2E/DX2 ! + ! D5 D(17,1,2,3) 64.1193 estimate D2E/DX2 ! + ! D6 D(17,1,2,7) -116.3077 estimate D2E/DX2 ! + ! D7 D(2,1,6,5) -1.7979 estimate D2E/DX2 ! + ! D8 D(2,1,6,14) 177.6924 estimate D2E/DX2 ! + ! D9 D(15,1,6,5) 177.8935 estimate D2E/DX2 ! + ! D10 D(15,1,6,14) -2.6163 estimate D2E/DX2 ! + ! D11 D(17,1,6,5) -96.1286 estimate D2E/DX2 ! + ! D12 D(17,1,6,14) 83.3617 estimate D2E/DX2 ! + ! D13 D(2,1,17,16) -135.6416 estimate D2E/DX2 ! + ! D14 D(2,1,17,18) 86.8317 estimate D2E/DX2 ! + ! D15 D(2,1,17,29) 1.1553 estimate D2E/DX2 ! + ! D16 D(6,1,17,16) -21.0969 estimate D2E/DX2 ! + ! D17 D(6,1,17,18) -158.6236 estimate D2E/DX2 ! + ! D18 D(6,1,17,29) 115.7 estimate D2E/DX2 ! + ! D19 D(1,2,3,4) 0.4033 estimate D2E/DX2 ! + ! D20 D(1,2,3,8) -179.7761 estimate D2E/DX2 ! + ! D21 D(7,2,3,4) -179.1671 estimate D2E/DX2 ! + ! D22 D(7,2,3,8) 0.6534 estimate D2E/DX2 ! + ! D23 D(2,3,4,5) -1.5995 estimate D2E/DX2 ! + ! D24 D(2,3,4,9) 177.3445 estimate D2E/DX2 ! + ! D25 D(8,3,4,5) 178.5802 estimate D2E/DX2 ! + ! D26 D(8,3,4,9) -2.4758 estimate D2E/DX2 ! + ! D27 D(3,4,5,6) 1.1197 estimate D2E/DX2 ! + ! D28 D(3,4,5,13) -177.7171 estimate D2E/DX2 ! + ! D29 D(9,4,5,6) -177.8153 estimate D2E/DX2 ! + ! D30 D(9,4,5,13) 3.3479 estimate D2E/DX2 ! + ! D31 D(3,4,9,10) 145.0951 estimate D2E/DX2 ! + ! D32 D(3,4,9,11) -95.9881 estimate D2E/DX2 ! + ! D33 D(3,4,9,12) 23.9025 estimate D2E/DX2 ! + ! D34 D(5,4,9,10) -36.0006 estimate D2E/DX2 ! + ! D35 D(5,4,9,11) 82.9162 estimate D2E/DX2 ! + ! D36 D(5,4,9,12) -157.1933 estimate D2E/DX2 ! + ! D37 D(4,5,6,1) 0.5539 estimate D2E/DX2 ! + ! D38 D(4,5,6,14) -178.9615 estimate D2E/DX2 ! + ! D39 D(13,5,6,1) 179.3996 estimate D2E/DX2 ! + ! D40 D(13,5,6,14) -0.1157 estimate D2E/DX2 ! + ! D41 D(1,17,18,19) 105.4313 estimate D2E/DX2 ! + ! D42 D(1,17,18,23) -72.591 estimate D2E/DX2 ! + ! D43 D(15,17,18,19) 84.2074 estimate D2E/DX2 ! + ! D44 D(15,17,18,23) -93.8149 estimate D2E/DX2 ! + ! D45 D(16,17,18,19) 9.296 estimate D2E/DX2 ! + ! D46 D(16,17,18,23) -168.7263 estimate D2E/DX2 ! + ! D47 D(29,17,18,19) -175.4796 estimate D2E/DX2 ! + ! D48 D(29,17,18,23) 6.4981 estimate D2E/DX2 ! + ! D49 D(1,17,29,24) 64.8324 estimate D2E/DX2 ! + ! D50 D(1,17,29,28) -109.7567 estimate D2E/DX2 ! + ! D51 D(15,17,29,24) 44.2104 estimate D2E/DX2 ! + ! D52 D(15,17,29,28) -130.3787 estimate D2E/DX2 ! + ! D53 D(16,17,29,24) 167.4957 estimate D2E/DX2 ! + ! D54 D(16,17,29,28) -7.0934 estimate D2E/DX2 ! + ! D55 D(18,17,29,24) -7.8824 estimate D2E/DX2 ! + ! D56 D(18,17,29,28) 177.5286 estimate D2E/DX2 ! + ! D57 D(17,18,19,20) -178.222 estimate D2E/DX2 ! + ! D58 D(17,18,19,30) 1.0674 estimate D2E/DX2 ! + ! D59 D(23,18,19,20) -0.3114 estimate D2E/DX2 ! + ! D60 D(23,18,19,30) 178.978 estimate D2E/DX2 ! + ! D61 D(17,18,23,22) 177.4739 estimate D2E/DX2 ! + ! D62 D(17,18,23,24) -4.119 estimate D2E/DX2 ! + ! D63 D(19,18,23,22) -0.6595 estimate D2E/DX2 ! + ! D64 D(19,18,23,24) 177.7475 estimate D2E/DX2 ! + ! D65 D(18,19,20,21) 0.9784 estimate D2E/DX2 ! + ! D66 D(18,19,20,31) -179.939 estimate D2E/DX2 ! + ! D67 D(30,19,20,21) -178.2744 estimate D2E/DX2 ! + ! D68 D(30,19,20,31) 0.8082 estimate D2E/DX2 ! + ! D69 D(18,19,30,38) 55.4438 estimate D2E/DX2 ! + ! D70 D(18,19,30,39) -61.1582 estimate D2E/DX2 ! + ! D71 D(18,19,30,40) 177.5929 estimate D2E/DX2 ! + ! D72 D(20,19,30,38) -125.2791 estimate D2E/DX2 ! + ! D73 D(20,19,30,39) 118.1189 estimate D2E/DX2 ! + ! D74 D(20,19,30,40) -3.13 estimate D2E/DX2 ! + ! D75 D(19,20,21,22) -0.6722 estimate D2E/DX2 ! + ! D76 D(19,20,21,32) 178.9601 estimate D2E/DX2 ! + ! D77 D(31,20,21,22) -179.7348 estimate D2E/DX2 ! + ! D78 D(31,20,21,32) -0.1025 estimate D2E/DX2 ! + ! D79 D(20,21,22,23) -0.2545 estimate D2E/DX2 ! + ! D80 D(20,21,22,33) -179.7151 estimate D2E/DX2 ! + ! D81 D(32,21,22,23) -179.888 estimate D2E/DX2 ! + ! D82 D(32,21,22,33) 0.6514 estimate D2E/DX2 ! + ! D83 D(21,22,23,18) 0.941 estimate D2E/DX2 ! + ! D84 D(21,22,23,24) -177.3143 estimate D2E/DX2 ! + ! D85 D(33,22,23,18) -179.6008 estimate D2E/DX2 ! + ! D86 D(33,22,23,24) 2.144 estimate D2E/DX2 ! + ! D87 D(18,23,24,25) 178.9773 estimate D2E/DX2 ! + ! D88 D(18,23,24,29) -2.4606 estimate D2E/DX2 ! + ! D89 D(22,23,24,25) -2.6549 estimate D2E/DX2 ! + ! D90 D(22,23,24,29) 175.9071 estimate D2E/DX2 ! + ! D91 D(23,24,25,26) 178.0193 estimate D2E/DX2 ! + ! D92 D(23,24,25,34) -2.11 estimate D2E/DX2 ! + ! D93 D(29,24,25,26) -0.4463 estimate D2E/DX2 ! + ! D94 D(29,24,25,34) 179.4244 estimate D2E/DX2 ! + ! D95 D(23,24,29,17) 7.8121 estimate D2E/DX2 ! + ! D96 D(23,24,29,28) -177.315 estimate D2E/DX2 ! + ! D97 D(25,24,29,17) -173.5894 estimate D2E/DX2 ! + ! D98 D(25,24,29,28) 1.2835 estimate D2E/DX2 ! + ! D99 D(24,25,26,27) -0.452 estimate D2E/DX2 ! + ! D100 D(24,25,26,35) 179.8072 estimate D2E/DX2 ! + ! D101 D(34,25,26,27) 179.677 estimate D2E/DX2 ! + ! D102 D(34,25,26,35) -0.0639 estimate D2E/DX2 ! + ! D103 D(25,26,27,28) 0.5308 estimate D2E/DX2 ! + ! D104 D(25,26,27,36) -179.4491 estimate D2E/DX2 ! + ! D105 D(35,26,27,28) -179.7288 estimate D2E/DX2 ! + ! D106 D(35,26,27,36) 0.2913 estimate D2E/DX2 ! + ! D107 D(26,27,28,29) 0.2855 estimate D2E/DX2 ! + ! D108 D(26,27,28,37) -178.7844 estimate D2E/DX2 ! + ! D109 D(36,27,28,29) -179.7343 estimate D2E/DX2 ! + ! D110 D(36,27,28,37) 1.1958 estimate D2E/DX2 ! + ! D111 D(27,28,29,17) 173.0705 estimate D2E/DX2 ! + ! D112 D(27,28,29,24) -1.193 estimate D2E/DX2 ! + ! D113 D(37,28,29,17) -7.8133 estimate D2E/DX2 ! + ! D114 D(37,28,29,24) 177.9232 estimate D2E/DX2 ! + ! D115 D(27,28,37,41) -128.4941 estimate D2E/DX2 ! + ! D116 D(27,28,37,42) 115.2569 estimate D2E/DX2 ! + ! D117 D(27,28,37,43) -5.9071 estimate D2E/DX2 ! + ! D118 D(29,28,37,41) 52.4065 estimate D2E/DX2 ! + ! D119 D(29,28,37,42) -63.8425 estimate D2E/DX2 ! + ! D120 D(29,28,37,43) 174.9935 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=2.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 258 maximum allowed number of steps= 258. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 07:33:05 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.538036 -1.009121 -2.162379 + 2 6 0 0.813833 -0.684922 -2.354941 + 3 6 0 1.794998 -1.375222 -1.643150 + 4 6 0 1.458621 -2.398185 -0.739830 + 5 6 0 0.093940 -2.682496 -0.549247 + 6 6 0 -0.907119 -1.997576 -1.243593 + 7 1 0 1.088901 0.093884 -3.059477 + 8 1 0 2.853179 -1.114673 -1.795012 + 9 6 0 2.527063 -3.171175 -0.026293 + 10 1 0 2.216591 -3.443573 0.992929 + 11 1 0 2.748257 -4.113650 -0.556414 + 12 1 0 3.460422 -2.600633 0.040506 + 13 1 0 -0.197483 -3.441287 0.169437 + 14 1 0 -1.921291 -2.250287 -1.039976 + 15 53 0 -2.005830 -0.022258 -3.255525 + 16 35 0 -2.721844 -1.987861 2.132497 + 17 28 0 -1.488105 -0.231723 1.328384 + 18 7 0 -1.719417 1.401639 0.234336 + 19 6 0 -2.896278 1.908907 -0.168824 + 20 6 0 -2.940940 3.051997 -0.972576 + 21 6 0 -1.755387 3.656169 -1.374035 + 22 6 0 -0.544877 3.116923 -0.954487 + 23 6 0 -0.563753 1.986317 -0.137158 + 24 6 0 0.649442 1.354506 0.420389 + 25 6 0 1.946581 1.787963 0.146889 + 26 6 0 3.009329 1.139755 0.763173 + 27 6 0 2.748427 0.089561 1.637283 + 28 6 0 1.427830 -0.301159 1.870976 + 29 7 0 0.411937 0.325027 1.254579 + 30 6 0 -4.131027 1.192488 0.264074 + 31 1 0 -3.910987 3.444274 -1.285512 + 32 1 0 -1.771455 4.538536 -2.014932 + 33 1 0 0.397746 3.576032 -1.252679 + 34 1 0 2.125183 2.616248 -0.537281 + 35 1 0 4.036409 1.454613 0.566219 + 36 1 0 3.559873 -0.434666 2.144480 + 37 6 0 1.077381 -1.401027 2.815838 + 38 1 0 -4.158826 1.092821 1.362115 + 39 1 0 -4.128044 0.164542 -0.131050 + 40 1 0 -5.035299 1.710981 -0.081798 + 41 1 0 0.415885 -2.132015 2.326660 + 42 1 0 0.500337 -1.004170 3.666697 + 43 1 0 1.973834 -1.905502 3.198705 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.403473 0.000000 + 3 C 2.417990 1.394935 0.000000 + 4 C 2.817763 2.441231 1.405558 0.000000 + 5 C 2.408687 2.787307 2.408151 1.406950 0.000000 + 6 C 1.399083 2.433071 2.801501 2.451733 1.397624 + 7 H 2.160632 1.085621 2.159358 3.424598 3.872918 + 8 H 3.412688 2.158040 1.100315 2.169241 3.409311 + 9 C 4.316501 3.813033 2.524995 1.499405 2.536213 + 10 H 4.844635 4.559179 3.377089 2.160973 2.731884 + 11 H 4.797598 4.328149 3.096561 2.153978 3.015568 + 12 H 4.834592 4.051240 2.666453 2.158035 3.418729 + 13 H 3.386558 3.872053 3.394714 2.158127 1.084988 + 14 H 2.171100 3.414733 3.865277 3.396435 2.118673 + 15 I 2.079251 3.033262 4.344716 4.896548 4.337032 + 16 Br 4.916595 5.859673 5.918843 5.088705 3.950052 + 17 Ni 3.700325 4.367058 4.573442 4.201697 3.469100 + 18 N 3.598842 4.180365 4.856647 5.048524 4.536786 + 19 C 4.248582 5.027125 5.913308 6.151605 5.492459 + 20 C 4.866442 5.474835 6.517595 7.008195 6.501855 + 21 C 4.885526 5.138885 6.163810 6.883841 6.654244 + 22 C 4.299220 4.273335 5.111618 5.871670 5.848553 + 23 C 3.615913 3.735214 4.373975 4.865909 4.732884 + 24 C 3.696962 3.448007 3.608588 4.010433 4.188814 + 25 C 4.396558 3.695597 3.637714 4.306764 4.888956 + 26 C 5.075463 4.227563 3.686476 4.144965 4.983126 + 27 C 5.142507 4.503369 3.716969 3.674663 4.417184 + 28 C 4.542444 4.287499 3.692900 3.348847 3.647946 + 29 N 3.789195 3.769635 3.633254 3.533992 3.521378 + 30 C 4.862545 5.902165 6.734123 6.718998 5.790280 + 31 H 5.654947 6.365365 7.477547 7.953917 7.356551 + 32 H 5.685030 5.838136 6.915948 7.757408 7.600739 + 33 H 4.767271 4.420842 5.159428 6.089314 6.305259 + 34 H 4.782989 3.990144 4.154973 5.062595 5.674750 + 35 H 5.868627 4.847245 4.232399 4.816099 5.822628 + 36 H 5.972595 5.277135 4.283173 4.073071 4.931693 + 37 C 5.248410 5.226779 4.516439 3.712471 3.732709 + 38 H 5.472690 6.457880 7.111320 6.939813 5.999362 + 39 H 4.288583 5.485384 6.303947 6.176489 5.109371 + 40 H 5.652711 6.717133 7.656071 7.712928 6.769804 + 41 H 4.724651 4.916283 4.270139 3.249847 2.945763 + 42 H 5.920842 6.038238 5.477983 4.720070 4.555888 + 43 H 5.987838 5.803310 4.874089 4.002528 4.264371 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.414050 0.000000 + 8 H 3.901721 2.484383 0.000000 + 9 C 3.827893 4.682855 2.732018 0.000000 + 10 H 4.104936 5.496115 3.688039 1.099730 0.000000 + 11 H 4.279224 5.169346 3.246383 1.103727 1.769784 + 12 H 4.592168 4.742830 2.438432 1.095965 1.778981 + 13 H 2.141154 4.957631 4.310306 2.744891 2.550666 + 14 H 1.064832 4.316801 4.965406 4.654401 4.762216 + 15 I 3.026040 3.103108 5.190032 6.394587 6.898086 + 16 Br 3.832923 6.768459 6.875221 5.797554 5.273125 + 17 Ni 3.173460 5.099049 5.420512 5.157238 4.914598 + 18 N 3.794570 4.521734 5.599885 6.245891 6.288378 + 19 C 4.513590 5.247079 6.696475 7.432374 7.492672 + 20 C 5.450511 5.417122 7.183965 8.338008 8.523835 + 21 C 5.718515 4.860099 6.646581 8.171195 8.472630 + 22 C 5.135456 4.029762 5.491782 7.059642 7.379583 + 23 C 4.148916 3.853896 4.903064 6.013748 6.204120 + 24 C 4.053169 3.727166 3.982626 4.920039 5.079893 + 25 C 4.940380 3.726434 3.608074 4.995999 5.306379 + 26 C 5.404492 4.403925 3.413377 4.409077 4.657050 + 27 C 5.100844 4.981326 3.638929 3.667272 3.630575 + 28 C 4.246218 4.957853 4.016578 3.611778 3.356766 + 29 N 3.657220 4.372961 4.163220 4.282268 4.186595 + 30 C 4.779451 6.284948 7.638191 7.965930 7.894083 + 31 H 6.216004 6.274627 8.172976 9.316560 9.496364 + 32 H 6.637982 5.387731 7.307146 9.048292 9.416252 + 33 H 5.724323 3.983412 5.322217 7.180726 7.591166 + 34 H 5.566068 3.714522 4.003953 5.823821 6.250706 + 35 H 6.295356 4.866731 3.684655 4.901746 5.242713 + 36 H 5.820287 5.785001 4.059732 3.642449 3.490558 + 37 C 4.557751 6.062526 4.949283 3.648659 2.965264 + 38 H 5.187857 6.934478 8.000543 8.050494 7.833333 + 39 H 4.035699 5.983076 7.289900 7.445028 7.384864 + 40 H 5.669659 6.999100 8.552632 9.001548 8.961828 + 41 H 3.809872 5.866690 4.895260 3.327659 2.596452 + 42 H 5.203723 6.840581 5.947969 4.737267 4.005652 + 43 H 5.295505 6.629140 5.131848 3.508361 2.700007 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.775588 0.000000 + 13 H 3.107461 3.755475 0.000000 + 14 H 5.050805 5.500275 2.419231 0.000000 + 15 I 6.828326 6.884167 5.166260 3.143233 0.000000 + 16 Br 6.455325 6.555328 3.512613 3.282429 5.779883 + 17 Ni 6.047196 5.635449 3.648310 3.141875 4.617806 + 18 N 7.141695 6.548777 5.076852 3.873136 3.780031 + 19 C 8.263304 7.796628 6.001874 4.359862 3.748335 + 20 C 9.158966 8.599767 7.140973 5.399856 3.941742 + 21 C 9.017838 8.267597 7.428543 5.918221 4.139269 + 22 C 7.955149 7.051446 6.662883 5.541549 4.157356 + 23 C 6.953760 6.104560 5.448581 4.539471 3.979720 + 24 C 5.938005 4.867140 4.876463 4.662174 4.739018 + 25 C 5.997196 4.643578 5.651777 5.716340 5.520405 + 26 C 5.422890 3.836175 5.623355 6.249380 6.530852 + 27 C 4.741233 3.208392 4.826992 5.869316 6.823125 + 28 C 4.708592 3.573462 3.923938 4.846582 6.176473 + 29 N 5.332911 4.396216 3.966616 4.164274 5.129058 + 30 C 8.726560 8.489279 6.078947 4.293737 4.287149 + 31 H 10.099472 9.624806 7.957257 6.037151 4.418983 + 32 H 9.869924 9.086534 8.421783 6.860110 4.732319 + 33 H 8.070992 7.014521 7.184670 6.274486 4.768255 + 34 H 6.758707 5.415953 6.525945 6.349001 5.604982 + 35 H 5.824534 4.129547 6.484838 7.197245 7.300378 + 36 H 4.635566 3.021260 5.201758 6.593967 7.765769 + 37 C 4.639207 3.849729 3.576504 4.957881 6.947564 + 38 H 8.859791 8.569784 6.137821 4.685400 5.215495 + 39 H 8.109709 8.078394 5.342435 3.395189 3.781670 + 40 H 9.733208 9.527972 7.072019 5.129015 4.717450 + 41 H 4.204635 3.836054 2.596926 4.100076 6.440230 + 42 H 5.705846 4.945711 4.319412 5.437818 7.427124 + 43 H 4.424541 3.559125 4.031093 5.766913 7.812900 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.291883 0.000000 + 18 N 4.012055 1.979474 0.000000 + 19 C 4.528940 2.967639 1.343451 0.000000 + 20 C 5.923651 4.264735 2.381687 1.398094 0.000000 + 21 C 6.714527 4.742385 2.769667 2.409791 1.389866 + 22 C 6.350392 4.161083 2.394795 2.757836 2.397010 + 23 C 5.059919 2.814594 1.347374 2.334025 2.735802 + 24 C 5.046612 2.812416 2.376622 3.636848 4.208642 + 25 C 6.324055 4.155975 3.687334 4.854646 5.170961 + 26 C 6.671085 4.735750 4.765427 6.027970 6.486540 + 27 C 5.872374 4.259911 4.863275 6.199576 6.925048 + 28 C 4.486998 2.966800 3.934880 5.267171 6.198031 + 29 N 3.992590 1.981307 2.596663 3.934341 4.861930 + 30 C 3.948597 3.185306 2.420845 1.491731 2.530491 + 31 H 6.527245 5.120133 3.359356 2.152667 1.092155 + 32 H 7.790909 5.832102 3.860315 3.404158 2.159629 + 33 H 7.221368 4.971651 3.379582 3.847681 3.391149 + 34 H 7.198556 4.964624 4.105072 5.084404 5.103426 + 35 H 7.744536 5.826223 5.765630 6.986331 7.321401 + 36 H 6.470898 5.117545 5.906908 7.247454 8.008334 + 37 C 3.904541 3.187712 4.726645 5.971083 7.094251 + 38 H 3.485542 2.981326 2.705175 2.145646 3.282133 + 39 H 3.425475 3.042409 2.732288 2.135763 3.233385 + 40 H 4.892505 4.283142 3.345251 2.149920 2.641619 + 41 H 3.147034 2.869293 4.628612 5.790243 7.001944 + 42 H 3.701874 3.165167 4.743029 5.893575 7.058167 + 43 H 4.815908 4.276056 5.776225 7.043292 8.132120 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390014 0.000000 + 23 C 2.395467 1.395226 0.000000 + 24 C 3.781642 2.534324 1.477121 0.000000 + 25 C 4.416783 3.030929 2.534127 1.394724 0.000000 + 26 C 5.796768 4.414967 3.780764 2.394303 1.389033 + 27 C 6.486376 5.169918 4.209140 2.736175 2.397666 + 28 C 6.026891 4.853669 3.637520 2.334806 2.757899 + 29 N 4.764810 3.686482 2.376717 1.346146 2.392131 + 30 C 3.794311 4.248390 3.676493 4.785767 6.107834 + 31 H 2.167798 3.398151 3.827314 5.298560 6.253498 + 32 H 1.090678 2.156390 3.390929 4.682903 5.105185 + 33 H 2.158039 1.090063 2.167040 2.792434 2.748612 + 34 H 4.103708 2.748447 2.790571 2.164934 1.089057 + 35 H 6.492791 5.105292 4.683902 3.391582 2.157392 + 36 H 7.574091 6.250308 5.298237 3.826778 3.396051 + 37 C 7.152261 6.104011 4.784099 3.676176 4.248347 + 38 H 4.453514 4.745973 3.996337 4.906605 6.263864 + 39 H 4.400679 4.715261 4.002883 4.954238 6.293951 + 40 H 4.026345 4.785619 4.480357 5.718002 6.986048 + 41 H 7.205043 6.264212 4.898035 3.980484 4.739268 + 42 H 7.226065 6.279428 4.954251 4.015482 4.719817 + 43 H 8.108589 6.986964 5.719579 4.483381 4.791243 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391060 0.000000 + 28 C 2.409274 1.396872 0.000000 + 29 N 2.766172 2.379305 1.343165 0.000000 + 30 C 7.157973 7.101341 5.976120 4.729917 0.000000 + 31 H 7.576193 8.009034 7.245319 5.905035 2.742294 + 32 H 6.490414 7.318565 6.982718 5.762860 4.685882 + 33 H 4.101155 5.102261 5.084378 4.105554 5.337753 + 34 H 2.157064 3.391359 3.846722 3.375747 6.466021 + 35 H 1.092162 2.160889 3.404381 3.858315 8.177225 + 36 H 2.165620 1.091103 2.153656 3.358356 8.082914 + 37 C 3.794922 2.530462 1.491740 2.420662 6.353372 + 38 H 7.193288 6.985155 5.780385 4.636049 1.102905 + 39 H 7.258979 7.100597 5.923912 4.749437 1.101274 + 40 H 8.109027 8.134534 7.045146 5.777470 1.098258 + 41 H 4.458131 3.294145 2.140962 2.680752 5.998416 + 42 H 4.395669 3.220042 2.139878 2.755520 6.152453 + 43 H 4.034558 2.649209 2.152882 3.345804 7.448418 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.511386 0.000000 + 33 H 4.310872 2.492564 0.000000 + 34 H 6.138471 4.589382 2.101670 0.000000 + 35 H 8.399331 7.064291 4.587883 2.493971 0.000000 + 36 H 9.089816 8.393837 6.133957 4.307929 2.507463 + 37 C 8.073526 8.168880 6.464197 5.336646 4.687356 + 38 H 3.549744 5.383023 5.810838 6.739237 8.241736 + 39 H 3.483753 5.313600 5.777464 6.728948 8.295105 + 40 H 2.391089 4.731253 5.862368 7.231838 9.098436 + 41 H 7.928720 8.254098 6.737492 5.802574 5.391776 + 42 H 7.985787 8.256121 6.722278 5.781088 5.306823 + 43 H 9.130138 9.095868 7.235060 5.867429 4.740735 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747242 0.000000 + 38 H 7.907188 5.979168 0.000000 + 39 H 8.039972 6.183171 1.758462 0.000000 + 40 H 9.134391 7.446190 1.798670 1.793603 0.000000 + 41 H 3.577547 1.100553 5.679603 5.653477 7.091171 + 42 H 3.464424 1.102014 5.605022 6.100056 7.215714 + 43 H 2.406298 1.097593 7.069124 7.252949 8.542166 + 41 42 43 + 41 H 0.000000 + 42 H 1.753530 0.000000 + 43 H 1.799715 1.789584 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.834619 -1.207681 -1.485016 + 2 6 0 0.402417 -2.473304 -1.059416 + 3 6 0 -0.934353 -2.835605 -1.225635 + 4 6 0 -1.859944 -1.960614 -1.819998 + 5 6 0 -1.402266 -0.689475 -2.212739 + 6 6 0 -0.070078 -0.300575 -2.047258 + 7 1 0 1.109369 -3.164395 -0.610880 + 8 1 0 -1.268898 -3.827586 -0.886893 + 9 6 0 -3.279838 -2.386290 -2.045646 + 10 1 0 -3.978878 -1.547347 -1.915558 + 11 1 0 -3.417097 -2.760972 -3.074718 + 12 1 0 -3.574138 -3.187603 -1.358315 + 13 1 0 -2.102264 0.020866 -2.640077 + 14 1 0 0.206812 0.681902 -2.350469 + 15 53 0 2.835263 -0.676318 -1.289148 + 16 35 0 -1.575892 3.040673 -0.924808 + 17 28 0 -0.878892 1.395228 0.510265 + 18 7 0 0.749878 0.827880 1.481627 + 19 6 0 1.885094 1.539407 1.581001 + 20 6 0 2.990963 1.023918 2.263637 + 21 6 0 2.920397 -0.244830 2.826689 + 22 6 0 1.741606 -0.972271 2.710844 + 23 6 0 0.664741 -0.397698 2.034912 + 24 6 0 -0.656401 -1.043139 1.893936 + 25 6 0 -0.953271 -2.318155 2.375038 + 26 6 0 -2.245060 -2.804572 2.219824 + 27 6 0 -3.200912 -2.005574 1.600957 + 28 6 0 -2.844070 -0.736934 1.137853 + 29 7 0 -1.586453 -0.287411 1.280759 + 30 6 0 1.910046 2.877771 0.922655 + 31 1 0 3.901334 1.623554 2.330450 + 32 1 0 3.779282 -0.669185 3.348051 + 33 1 0 1.660942 -1.967482 3.148208 + 34 1 0 -0.188885 -2.922815 2.860986 + 35 1 0 -2.506727 -3.800603 2.583515 + 36 1 0 -4.226703 -2.354116 1.471432 + 37 6 0 -3.825889 0.180201 0.489637 + 38 1 0 1.079026 3.505761 1.285193 + 39 1 0 1.752254 2.767052 -0.161618 + 40 1 0 2.864424 3.391709 1.099291 + 41 1 0 -3.435781 0.542467 -0.473584 + 42 1 0 -3.971496 1.081587 1.106677 + 43 1 0 -4.797111 -0.308624 0.339680 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1735691 0.1347498 0.1199308 + Leave Link 202 at Tue Dec 19 07:33:05 2023, MaxMem= 4718592000 cpu: 0.1 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + General basis read from cards: (5D, 7F) + Centers: 17 16 15 + Def2TZVP + **** + Centers: 1 2 3 4 5 6 9 19 20 21 + Centers: 22 23 24 25 26 27 28 30 37 7 + Centers: 8 10 11 12 13 14 31 32 33 34 + Centers: 35 36 38 39 40 41 42 43 18 29 + Def2SVP + **** + ====================================================================================================== + Pseudopotential Parameters + ====================================================================================================== + Center Atomic Valence Angular Power + Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient + ====================================================================================================== + 1 6 + No pseudopotential on this center. + 2 6 + No pseudopotential on this center. + 3 6 + No pseudopotential on this center. + 4 6 + No pseudopotential on this center. + 5 6 + No pseudopotential on this center. + 6 6 + No pseudopotential on this center. + 7 1 + No pseudopotential on this center. + 8 1 + No pseudopotential on this center. + 9 6 + No pseudopotential on this center. + 10 1 + No pseudopotential on this center. + 11 1 + No pseudopotential on this center. + 12 1 + No pseudopotential on this center. + 13 1 + No pseudopotential on this center. + 14 1 + No pseudopotential on this center. + 15 53 25 + G and up + 2 1.0000000 0.00000000 0.00000000 + S - G + 2 40.0158350 49.99429300 0.00000000 + 2 17.4297470 281.02531700 0.00000000 + 2 9.0054840 61.57332600 0.00000000 + P - G + 2 15.3554660 67.44284100 -134.88568300 + 2 14.9718330 134.88113700 134.88113700 + 2 8.9601640 14.67505100 -29.35010100 + 2 8.2590960 29.37566600 29.37566600 + D - G + 2 15.0689080 35.43952900 -35.43952900 + 2 14.5553220 53.17605700 35.45070400 + 2 6.7186470 9.06719500 -9.06719500 + 2 6.4563930 13.20693700 8.80462400 + 2 1.1917790 0.08933500 -0.08933500 + 2 1.2911570 0.05238000 0.03492000 + F - G + 2 19.4586090 -21.84204000 14.56136000 + 2 19.3492600 -28.46819100 -14.23409500 + 2 4.8237670 -0.24371300 0.16247500 + 2 4.8843150 -0.32080400 -0.16040200 + 16 35 + No pseudopotential on this center. + 17 28 + No pseudopotential on this center. + 18 7 + No pseudopotential on this center. + 19 6 + No pseudopotential on this center. + 20 6 + No pseudopotential on this center. + 21 6 + No pseudopotential on this center. + 22 6 + No pseudopotential on this center. + 23 6 + No pseudopotential on this center. + 24 6 + No pseudopotential on this center. + 25 6 + No pseudopotential on this center. + 26 6 + No pseudopotential on this center. + 27 6 + No pseudopotential on this center. + 28 6 + No pseudopotential on this center. + 29 7 + No pseudopotential on this center. + 30 6 + No pseudopotential on this center. + 31 1 + No pseudopotential on this center. + 32 1 + No pseudopotential on this center. + 33 1 + No pseudopotential on this center. + 34 1 + No pseudopotential on this center. + 35 1 + No pseudopotential on this center. + 36 1 + No pseudopotential on this center. + 37 6 + No pseudopotential on this center. + 38 1 + No pseudopotential on this center. + 39 1 + No pseudopotential on this center. + 40 1 + No pseudopotential on this center. + 41 1 + No pseudopotential on this center. + 42 1 + No pseudopotential on this center. + 43 1 + No pseudopotential on this center. + ====================================================================================================== + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3605.2572708302 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0722295513 Hartrees. + Nuclear repulsion after empirical dispersion term = 3605.1850412789 Hartrees. + Leave Link 301 at Tue Dec 19 07:33:05 2023, MaxMem= 4718592000 cpu: 1.1 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24481 LenP2D= 63698. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.35D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 07:33:06 2023, MaxMem= 4718592000 cpu: 21.7 elap: 0.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 07:33:06 2023, MaxMem= 4718592000 cpu: 1.9 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -1.120336 -1.114112 0.761223 + Rot= 0.443005 -0.199824 0.502321 0.715186 Ang=-127.41 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7796 S= 0.5147 + Leave Link 401 at Tue Dec 19 07:33:07 2023, MaxMem= 4718592000 cpu: 14.9 elap: 0.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.25911010989 + DIIS: error= 8.30D-07 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.25911010989 IErMin= 1 ErrMin= 8.30D-07 + ErrMax= 8.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-09 BMatP= 3.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.23D-07 MaxDP=3.23D-05 OVMax= 1.68D-05 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 5.23D-07 CP: 1.00D+00 + E= -5223.25911011173 Delta-E= -0.000000001835 Rises=F Damp=F + DIIS: error= 2.81D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.25911011173 IErMin= 2 ErrMin= 2.81D-07 + ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 3.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.463D-02 0.100D+01 + Coeff: -0.463D-02 0.100D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.25D-08 MaxDP=2.56D-06 DE=-1.84D-09 OVMax= 3.80D-06 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.07D-08 CP: 1.00D+00 1.06D+00 + E= -5223.25911011176 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 4.69D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -5223.25911011176 IErMin= 2 ErrMin= 2.81D-07 + ErrMax= 4.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 1.77D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.373D-01 0.612D+00 0.425D+00 + Coeff: -0.373D-01 0.612D+00 0.425D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.06D-08 MaxDP=9.36D-07 DE=-2.91D-11 OVMax= 3.85D-06 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.48D-08 CP: 1.00D+00 1.07D+00 6.53D-01 + E= -5223.25911011179 Delta-E= -0.000000000031 Rises=F Damp=F + DIIS: error= 1.98D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.25911011179 IErMin= 4 ErrMin= 1.98D-07 + ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.77D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.298D-01 0.424D+00 0.337D+00 0.269D+00 + Coeff: -0.298D-01 0.424D+00 0.337D+00 0.269D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.65D-09 MaxDP=7.33D-07 DE=-3.09D-11 OVMax= 2.59D-06 + + SCF Done: E(UPBE1PBE) = -5223.25911011 A.U. after 4 cycles + NFock= 4 Conv=0.76D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7796 S= 0.5147 + = 0.00000000000 + KE= 5.024847299428D+03 PE=-1.955335884858D+04 EE= 5.700067397758D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7796, after 0.7504 + Leave Link 502 at Tue Dec 19 07:33:29 2023, MaxMem= 4718592000 cpu: 806.9 elap: 22.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -483.16545-300.08102 -62.56572 -56.33747 -56.33690 + Alpha occ. eigenvalues -- -56.33677 -35.82466 -31.22146 -31.21738 -31.19348 + Alpha occ. eigenvalues -- -14.43576 -14.43507 -10.30653 -10.30540 -10.30346 + Alpha occ. eigenvalues -- -10.30121 -10.28197 -10.27769 -10.27535 -10.27150 + Alpha occ. eigenvalues -- -10.27058 -10.26619 -10.26388 -10.25316 -10.25123 + Alpha occ. eigenvalues -- -10.24673 -10.24401 -10.23985 -10.23978 -10.23872 + Alpha occ. eigenvalues -- -10.23551 -8.68463 -6.89555 -6.48978 -6.48768 + Alpha occ. eigenvalues -- -6.48739 -4.91008 -4.89901 -4.89893 -4.02161 + Alpha occ. eigenvalues -- -2.62162 -2.61142 -2.57642 -2.57574 -2.57555 + Alpha occ. eigenvalues -- -2.57375 -2.57374 -2.55850 -1.93748 -1.93350 + Alpha occ. eigenvalues -- -1.93345 -1.92371 -1.92370 -1.01489 -0.98841 + Alpha occ. eigenvalues -- -0.88562 -0.85247 -0.85182 -0.84298 -0.80827 + Alpha occ. eigenvalues -- -0.80445 -0.76853 -0.74516 -0.73310 -0.72381 + Alpha occ. eigenvalues -- -0.70065 -0.69367 -0.67626 -0.66138 -0.64771 + Alpha occ. eigenvalues -- -0.62895 -0.62465 -0.59591 -0.57043 -0.54859 + Alpha occ. eigenvalues -- -0.53637 -0.51524 -0.51241 -0.50359 -0.48929 + Alpha occ. eigenvalues -- -0.48243 -0.46715 -0.46508 -0.46097 -0.46053 + Alpha occ. eigenvalues -- -0.45590 -0.44360 -0.44151 -0.43604 -0.42097 + Alpha occ. eigenvalues -- -0.41465 -0.41045 -0.40926 -0.40722 -0.40455 + Alpha occ. eigenvalues -- -0.39754 -0.39702 -0.38506 -0.36418 -0.36144 + Alpha occ. eigenvalues -- -0.35919 -0.34892 -0.34024 -0.32645 -0.31285 + Alpha occ. eigenvalues -- -0.29863 -0.29471 -0.27682 -0.27342 -0.26897 + Alpha occ. eigenvalues -- -0.26348 -0.25918 -0.24004 -0.23159 -0.22956 + Alpha occ. eigenvalues -- -0.21488 -0.21157 -0.21060 + Alpha virt. eigenvalues -- -0.08315 -0.04970 -0.03871 -0.01876 -0.01489 + Alpha virt. eigenvalues -- -0.01304 0.00948 0.04330 0.05944 0.06181 + Alpha virt. eigenvalues -- 0.07886 0.08482 0.08902 0.09225 0.10732 + Alpha virt. eigenvalues -- 0.10933 0.11396 0.11818 0.12323 0.13349 + Alpha virt. eigenvalues -- 0.13824 0.14432 0.14560 0.15066 0.15677 + Alpha virt. eigenvalues -- 0.16337 0.16833 0.16953 0.17242 0.17728 + Alpha virt. eigenvalues -- 0.18224 0.18972 0.19574 0.19767 0.20199 + Alpha virt. eigenvalues -- 0.20643 0.20883 0.21749 0.22443 0.22867 + Alpha virt. eigenvalues -- 0.23549 0.24404 0.24619 0.25044 0.25541 + Alpha virt. eigenvalues -- 0.26200 0.26452 0.27170 0.27677 0.28132 + Alpha virt. eigenvalues -- 0.29581 0.29922 0.30251 0.31095 0.31460 + Alpha virt. eigenvalues -- 0.31897 0.32238 0.32838 0.33222 0.34303 + Alpha virt. eigenvalues -- 0.34366 0.35697 0.36226 0.36714 0.37032 + Alpha virt. eigenvalues -- 0.37968 0.39063 0.39534 0.40519 0.40804 + Alpha virt. eigenvalues -- 0.41104 0.41469 0.42624 0.43437 0.43974 + Alpha virt. eigenvalues -- 0.44606 0.45007 0.45713 0.46842 0.46904 + Alpha virt. eigenvalues -- 0.47567 0.48085 0.48649 0.49329 0.49644 + Alpha virt. eigenvalues -- 0.49806 0.50310 0.51553 0.52534 0.53074 + Alpha virt. eigenvalues -- 0.53273 0.54517 0.55870 0.56296 0.56885 + Alpha virt. eigenvalues -- 0.57875 0.58544 0.59388 0.59923 0.60507 + Alpha virt. eigenvalues -- 0.61010 0.61541 0.61896 0.63054 0.63737 + Alpha virt. eigenvalues -- 0.63928 0.64277 0.64561 0.64804 0.65491 + Alpha virt. eigenvalues -- 0.65781 0.66252 0.66541 0.66820 0.67619 + Alpha virt. eigenvalues -- 0.68086 0.68775 0.69004 0.69687 0.70338 + Alpha virt. eigenvalues -- 0.70711 0.70926 0.71356 0.71434 0.71941 + Alpha virt. eigenvalues -- 0.72624 0.73102 0.73376 0.73737 0.73977 + Alpha virt. eigenvalues -- 0.74397 0.74860 0.75624 0.75994 0.76380 + Alpha virt. eigenvalues -- 0.76881 0.77292 0.78177 0.78677 0.79178 + Alpha virt. eigenvalues -- 0.79991 0.80369 0.81598 0.81675 0.82558 + Alpha virt. eigenvalues -- 0.83512 0.85313 0.86231 0.86543 0.87778 + Alpha virt. eigenvalues -- 0.88521 0.88900 0.89302 0.90169 0.90435 + Alpha virt. eigenvalues -- 0.91507 0.93817 0.94672 0.95235 0.95946 + Alpha virt. eigenvalues -- 0.96756 0.97318 0.99517 1.01040 1.02181 + Alpha virt. eigenvalues -- 1.03326 1.04064 1.04410 1.05200 1.06200 + Alpha virt. eigenvalues -- 1.08353 1.09770 1.11576 1.11771 1.12526 + Alpha virt. eigenvalues -- 1.13553 1.15169 1.15640 1.16133 1.17749 + Alpha virt. eigenvalues -- 1.18993 1.19837 1.21203 1.21453 1.21933 + Alpha virt. eigenvalues -- 1.23334 1.23907 1.24403 1.24811 1.25371 + Alpha virt. eigenvalues -- 1.25689 1.25918 1.26832 1.27868 1.29408 + Alpha virt. eigenvalues -- 1.30325 1.30626 1.31652 1.32534 1.33825 + Alpha virt. eigenvalues -- 1.34597 1.35030 1.38276 1.39436 1.40230 + Alpha virt. eigenvalues -- 1.41390 1.43094 1.43427 1.43817 1.44866 + Alpha virt. eigenvalues -- 1.45902 1.46273 1.48144 1.48467 1.49423 + Alpha virt. eigenvalues -- 1.50746 1.51897 1.52475 1.53537 1.54106 + Alpha virt. eigenvalues -- 1.55634 1.55726 1.56674 1.57855 1.59109 + Alpha virt. eigenvalues -- 1.59300 1.59513 1.60336 1.60847 1.61723 + Alpha virt. eigenvalues -- 1.62631 1.63092 1.63696 1.65467 1.66104 + Alpha virt. eigenvalues -- 1.67008 1.68118 1.69172 1.69229 1.69718 + Alpha virt. eigenvalues -- 1.70271 1.70778 1.71219 1.71547 1.72187 + Alpha virt. eigenvalues -- 1.72574 1.73275 1.74298 1.75388 1.76143 + Alpha virt. eigenvalues -- 1.76707 1.77045 1.77759 1.77982 1.78000 + Alpha virt. eigenvalues -- 1.78747 1.79243 1.80214 1.80545 1.80983 + Alpha virt. eigenvalues -- 1.81522 1.82099 1.82395 1.83524 1.84277 + Alpha virt. eigenvalues -- 1.84727 1.85502 1.86358 1.87201 1.87585 + Alpha virt. eigenvalues -- 1.87608 1.89119 1.89243 1.89655 1.90757 + Alpha virt. eigenvalues -- 1.92753 1.93763 1.94356 1.95194 1.95526 + Alpha virt. eigenvalues -- 1.96252 1.97767 1.99089 2.00009 2.00828 + Alpha virt. eigenvalues -- 2.01958 2.03421 2.04465 2.05868 2.06234 + Alpha virt. eigenvalues -- 2.06752 2.07180 2.07943 2.08407 2.10498 + Alpha virt. eigenvalues -- 2.11563 2.13082 2.15576 2.16940 2.17933 + Alpha virt. eigenvalues -- 2.18407 2.18965 2.20997 2.21463 2.22229 + Alpha virt. eigenvalues -- 2.23080 2.24294 2.24678 2.25817 2.27336 + Alpha virt. eigenvalues -- 2.28831 2.29119 2.31549 2.31904 2.33208 + Alpha virt. eigenvalues -- 2.35138 2.35572 2.35910 2.36945 2.37775 + Alpha virt. eigenvalues -- 2.39543 2.39892 2.40739 2.41958 2.43019 + Alpha virt. eigenvalues -- 2.43458 2.43869 2.44520 2.47927 2.48201 + Alpha virt. eigenvalues -- 2.49330 2.50857 2.51410 2.53345 2.54450 + Alpha virt. eigenvalues -- 2.54675 2.56786 2.59897 2.60086 2.62355 + Alpha virt. eigenvalues -- 2.63610 2.64006 2.65542 2.67277 2.67702 + Alpha virt. eigenvalues -- 2.67858 2.71104 2.72160 2.73967 2.74385 + Alpha virt. eigenvalues -- 2.75189 2.75441 2.75999 2.78323 2.80544 + Alpha virt. eigenvalues -- 2.82177 2.83117 2.83520 2.88833 2.89073 + Alpha virt. eigenvalues -- 2.90884 2.94523 2.94588 2.95894 2.96750 + Alpha virt. eigenvalues -- 2.97358 2.99497 3.01294 3.01537 3.02206 + Alpha virt. eigenvalues -- 3.06741 3.07177 3.07605 3.07936 3.08752 + Alpha virt. eigenvalues -- 3.09812 3.09975 3.11736 3.12488 3.14159 + Alpha virt. eigenvalues -- 3.17282 3.19680 3.28105 3.30155 3.32648 + Alpha virt. eigenvalues -- 3.48555 3.56144 3.58511 3.68588 3.82235 + Alpha virt. eigenvalues -- 4.12409 4.14239 4.18607 4.22152 4.24892 + Alpha virt. eigenvalues -- 4.26145 4.35995 4.40086 4.47750 4.57975 + Alpha virt. eigenvalues -- 4.70970 5.60090 5.62162 5.62882 5.63405 + Alpha virt. eigenvalues -- 5.63760 5.65522 5.67701 7.58165 34.54879 + Alpha virt. eigenvalues -- 34.55759 34.70634 42.73652 118.16539 + Beta occ. eigenvalues -- -483.16535-300.08056 -62.56566 -56.33747 -56.33670 + Beta occ. eigenvalues -- -56.33665 -35.79795 -31.19222 -31.18970 -31.18356 + Beta occ. eigenvalues -- -14.43462 -14.43395 -10.30687 -10.30575 -10.30377 + Beta occ. eigenvalues -- -10.30153 -10.28201 -10.27806 -10.27573 -10.27133 + Beta occ. eigenvalues -- -10.27041 -10.26601 -10.26369 -10.25315 -10.25122 + Beta occ. eigenvalues -- -10.24676 -10.24399 -10.23988 -10.23978 -10.23865 + Beta occ. eigenvalues -- -10.23544 -8.68447 -6.89555 -6.48982 -6.48725 + Beta occ. eigenvalues -- -6.48718 -4.91008 -4.89901 -4.89893 -3.96278 + Beta occ. eigenvalues -- -2.57650 -2.57555 -2.57552 -2.57345 -2.57345 + Beta occ. eigenvalues -- -2.53803 -2.53225 -2.53170 -1.93748 -1.93350 + Beta occ. eigenvalues -- -1.93345 -1.92371 -1.92370 -1.01406 -0.98734 + Beta occ. eigenvalues -- -0.88565 -0.85280 -0.85179 -0.84289 -0.80833 + Beta occ. eigenvalues -- -0.80448 -0.76855 -0.74515 -0.73311 -0.72362 + Beta occ. eigenvalues -- -0.70048 -0.69205 -0.67628 -0.66147 -0.64758 + Beta occ. eigenvalues -- -0.62898 -0.62444 -0.59594 -0.56989 -0.54853 + Beta occ. eigenvalues -- -0.53552 -0.51506 -0.51242 -0.50370 -0.48931 + Beta occ. eigenvalues -- -0.48293 -0.46723 -0.46451 -0.46092 -0.46032 + Beta occ. eigenvalues -- -0.45520 -0.44162 -0.44004 -0.43609 -0.42141 + Beta occ. eigenvalues -- -0.41442 -0.40932 -0.40896 -0.40483 -0.40376 + Beta occ. eigenvalues -- -0.39766 -0.39694 -0.38517 -0.35934 -0.35871 + Beta occ. eigenvalues -- -0.34897 -0.34077 -0.33626 -0.32574 -0.31327 + Beta occ. eigenvalues -- -0.29853 -0.28803 -0.27583 -0.27297 -0.26881 + Beta occ. eigenvalues -- -0.24680 -0.24037 -0.23880 -0.21519 -0.19920 + Beta occ. eigenvalues -- -0.18475 -0.18206 + Beta virt. eigenvalues -- -0.08180 -0.04990 -0.03954 -0.01883 -0.01515 + Beta virt. eigenvalues -- -0.01304 0.00799 0.02395 0.04370 0.05961 + Beta virt. eigenvalues -- 0.06302 0.07907 0.08512 0.08967 0.09182 + Beta virt. eigenvalues -- 0.10810 0.10993 0.11400 0.11827 0.12379 + Beta virt. eigenvalues -- 0.13353 0.13842 0.14497 0.14611 0.15160 + Beta virt. eigenvalues -- 0.15744 0.16386 0.16879 0.17036 0.17312 + Beta virt. eigenvalues -- 0.17792 0.18287 0.19009 0.19572 0.19825 + Beta virt. eigenvalues -- 0.20473 0.20820 0.20966 0.21751 0.22461 + Beta virt. eigenvalues -- 0.22987 0.23564 0.24435 0.24680 0.25062 + Beta virt. eigenvalues -- 0.25673 0.26307 0.26595 0.27245 0.27711 + Beta virt. eigenvalues -- 0.28203 0.29625 0.30110 0.30505 0.31126 + Beta virt. eigenvalues -- 0.31558 0.31940 0.32292 0.32862 0.33275 + Beta virt. eigenvalues -- 0.34315 0.34386 0.35734 0.36242 0.36732 + Beta virt. eigenvalues -- 0.37097 0.37976 0.39120 0.39571 0.40521 + Beta virt. eigenvalues -- 0.40804 0.41134 0.41540 0.42641 0.43446 + Beta virt. eigenvalues -- 0.43984 0.44624 0.45016 0.45735 0.46845 + Beta virt. eigenvalues -- 0.46908 0.47603 0.48105 0.48653 0.49326 + Beta virt. eigenvalues -- 0.49684 0.49831 0.50386 0.51564 0.52525 + Beta virt. eigenvalues -- 0.53094 0.53307 0.54533 0.55888 0.56359 + Beta virt. eigenvalues -- 0.56995 0.57826 0.58564 0.59355 0.59948 + Beta virt. eigenvalues -- 0.60506 0.61030 0.61544 0.61892 0.63076 + Beta virt. eigenvalues -- 0.63733 0.63934 0.64281 0.64546 0.64791 + Beta virt. eigenvalues -- 0.65513 0.65770 0.66252 0.66562 0.66831 + Beta virt. eigenvalues -- 0.67610 0.68088 0.68779 0.69000 0.69668 + Beta virt. eigenvalues -- 0.70346 0.70717 0.70948 0.71363 0.71435 + Beta virt. eigenvalues -- 0.71939 0.72624 0.73114 0.73366 0.73727 + Beta virt. eigenvalues -- 0.73998 0.74428 0.74865 0.75639 0.76002 + Beta virt. eigenvalues -- 0.76459 0.76901 0.77298 0.78191 0.78677 + Beta virt. eigenvalues -- 0.79189 0.79992 0.80419 0.81603 0.81715 + Beta virt. eigenvalues -- 0.82577 0.83553 0.85351 0.86243 0.86547 + Beta virt. eigenvalues -- 0.87813 0.88525 0.88935 0.89311 0.90194 + Beta virt. eigenvalues -- 0.90448 0.91529 0.93841 0.94740 0.95307 + Beta virt. eigenvalues -- 0.96023 0.96838 0.97327 0.99551 1.01048 + Beta virt. eigenvalues -- 1.02341 1.03426 1.04102 1.04478 1.05261 + Beta virt. eigenvalues -- 1.06228 1.08394 1.09814 1.11766 1.12134 + Beta virt. eigenvalues -- 1.12812 1.13614 1.15236 1.15714 1.16240 + Beta virt. eigenvalues -- 1.17772 1.19053 1.19895 1.21243 1.21493 + Beta virt. eigenvalues -- 1.22021 1.23522 1.23898 1.24383 1.24854 + Beta virt. eigenvalues -- 1.25413 1.26105 1.26444 1.27722 1.28511 + Beta virt. eigenvalues -- 1.29518 1.30446 1.30758 1.31777 1.32528 + Beta virt. eigenvalues -- 1.33888 1.34583 1.35098 1.38289 1.39518 + Beta virt. eigenvalues -- 1.40249 1.41500 1.43131 1.43500 1.43865 + Beta virt. eigenvalues -- 1.44900 1.45953 1.46372 1.48198 1.48513 + Beta virt. eigenvalues -- 1.49445 1.50781 1.51893 1.52486 1.53587 + Beta virt. eigenvalues -- 1.54159 1.55640 1.55823 1.56721 1.57980 + Beta virt. eigenvalues -- 1.59197 1.59379 1.59701 1.60475 1.61045 + Beta virt. eigenvalues -- 1.61893 1.62709 1.63119 1.63926 1.65618 + Beta virt. eigenvalues -- 1.66156 1.67117 1.68197 1.69200 1.69277 + Beta virt. eigenvalues -- 1.69740 1.70305 1.70782 1.71239 1.71587 + Beta virt. eigenvalues -- 1.72198 1.72621 1.73308 1.74372 1.75512 + Beta virt. eigenvalues -- 1.76136 1.76740 1.77040 1.77776 1.77969 + Beta virt. eigenvalues -- 1.77990 1.78752 1.79300 1.80237 1.80540 + Beta virt. eigenvalues -- 1.80978 1.81509 1.82083 1.82413 1.83556 + Beta virt. eigenvalues -- 1.84341 1.84754 1.85540 1.86396 1.87239 + Beta virt. eigenvalues -- 1.87601 1.87641 1.89148 1.89317 1.89669 + Beta virt. eigenvalues -- 1.90794 1.92745 1.93787 1.94364 1.95240 + Beta virt. eigenvalues -- 1.95623 1.96281 1.97824 1.99101 2.00055 + Beta virt. eigenvalues -- 2.00861 2.01997 2.03425 2.04471 2.05885 + Beta virt. eigenvalues -- 2.06249 2.06762 2.07175 2.07956 2.08416 + Beta virt. eigenvalues -- 2.10557 2.11616 2.13093 2.15584 2.17019 + Beta virt. eigenvalues -- 2.17949 2.18400 2.18988 2.21036 2.21521 + Beta virt. eigenvalues -- 2.22272 2.23082 2.24338 2.24785 2.25884 + Beta virt. eigenvalues -- 2.27359 2.28871 2.29170 2.31658 2.31926 + Beta virt. eigenvalues -- 2.33218 2.35097 2.35608 2.36226 2.36966 + Beta virt. eigenvalues -- 2.37853 2.39685 2.39909 2.40764 2.42011 + Beta virt. eigenvalues -- 2.43154 2.43824 2.43924 2.44655 2.48019 + Beta virt. eigenvalues -- 2.49000 2.49628 2.51209 2.51479 2.53588 + Beta virt. eigenvalues -- 2.55246 2.56500 2.57139 2.59922 2.60173 + Beta virt. eigenvalues -- 2.62396 2.63612 2.64120 2.65652 2.67369 + Beta virt. eigenvalues -- 2.67803 2.67917 2.71177 2.72238 2.74001 + Beta virt. eigenvalues -- 2.74417 2.75209 2.75468 2.76014 2.78340 + Beta virt. eigenvalues -- 2.80552 2.82208 2.83126 2.83599 2.88850 + Beta virt. eigenvalues -- 2.89137 2.90894 2.94559 2.94651 2.95897 + Beta virt. eigenvalues -- 2.96746 2.97365 2.99499 3.01314 3.01542 + Beta virt. eigenvalues -- 3.02228 3.06752 3.07200 3.07610 3.07949 + Beta virt. eigenvalues -- 3.08767 3.09847 3.09980 3.11739 3.12534 + Beta virt. eigenvalues -- 3.14170 3.17326 3.19680 3.28105 3.30271 + Beta virt. eigenvalues -- 3.32650 3.48637 3.56172 3.58511 3.68636 + Beta virt. eigenvalues -- 3.83850 4.12527 4.14373 4.18949 4.22375 + Beta virt. eigenvalues -- 4.25585 4.26208 4.37952 4.42162 4.50258 + Beta virt. eigenvalues -- 4.66173 4.72972 5.64197 5.65392 5.66353 + Beta virt. eigenvalues -- 5.66980 5.69958 5.71954 5.72543 7.58206 + Beta virt. eigenvalues -- 34.54879 34.55759 34.70634 42.73652 118.16539 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.381787 0.253537 0.104682 -0.174797 0.109236 0.216846 + 2 C 0.253537 5.082896 0.302099 0.081850 -0.117560 0.051723 + 3 C 0.104682 0.302099 5.100442 0.289780 0.056907 -0.117811 + 4 C -0.174797 0.081850 0.289780 5.314467 0.266008 0.084087 + 5 C 0.109236 -0.117560 0.056907 0.266008 5.062732 0.335834 + 6 C 0.216846 0.051723 -0.117811 0.084087 0.335834 5.035212 + 7 H -0.076654 0.460967 -0.070928 0.015346 -0.002327 0.014771 + 8 H 0.014676 -0.062669 0.438511 -0.067273 0.013728 -0.001443 + 9 C 0.000538 0.009998 -0.079969 0.419491 -0.080970 0.008644 + 10 H 0.000022 -0.000464 0.006813 -0.018093 -0.008800 0.000541 + 11 H 0.000132 -0.000459 -0.000836 -0.016100 -0.002229 -0.000257 + 12 H -0.000013 0.000802 -0.011258 -0.017368 0.008096 -0.000452 + 13 H 0.016077 -0.001649 0.013527 -0.078864 0.449162 -0.053601 + 14 H -0.083007 0.013510 -0.002337 0.016560 -0.056867 0.465219 + 15 I 0.302174 -0.085002 0.009493 0.001430 0.009011 -0.086927 + 16 Br 0.000776 -0.000102 0.000027 -0.000103 -0.003798 -0.010613 + 17 Ni -0.004083 -0.001360 0.000099 -0.003793 -0.001882 0.010337 + 18 N 0.000538 -0.000376 -0.000035 0.000026 -0.000207 0.000583 + 19 C 0.000096 -0.000106 -0.000001 0.000002 0.000003 0.000254 + 20 C 0.000145 -0.000002 0.000001 -0.000000 -0.000001 0.000027 + 21 C -0.000124 -0.000091 0.000001 0.000000 0.000001 -0.000000 + 22 C -0.000199 0.000421 -0.000046 0.000003 -0.000015 0.000029 + 23 C -0.004271 0.002984 -0.001552 0.000242 -0.000738 0.001047 + 24 C 0.000195 -0.004769 -0.001147 -0.000583 0.000373 0.000142 + 25 C -0.000394 0.002154 0.000185 0.000805 -0.000127 -0.000090 + 26 C -0.000081 -0.000016 -0.002160 -0.000065 0.000021 0.000021 + 27 C -0.000109 0.000404 -0.000607 0.000206 -0.000096 0.000007 + 28 C 0.000303 -0.000795 0.002031 -0.005066 0.000232 -0.000553 + 29 N 0.001389 -0.002231 0.001690 -0.002208 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0.000001 0.000094 0.000015 0.000103 + 30 C 0.000271 -0.000000 0.000001 -0.000000 -0.000000 -0.000000 + 31 H 0.001403 -0.000013 0.000011 -0.000000 -0.000000 -0.000000 + 32 H -0.000013 0.001605 -0.000010 -0.000000 0.000000 -0.000000 + 33 H 0.000011 -0.000010 0.000510 -0.000285 -0.000000 -0.000000 + 34 H -0.000000 -0.000000 -0.000285 0.000593 -0.000008 0.000012 + 35 H -0.000000 0.000000 -0.000000 -0.000008 0.001538 -0.000011 + 36 H -0.000000 -0.000000 -0.000000 0.000012 -0.000011 0.001564 + 37 C -0.000000 -0.000000 -0.000000 0.000001 -0.000000 0.000268 + 38 H -0.000006 0.000000 -0.000000 0.000000 0.000000 0.000000 + 39 H -0.000002 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 + 40 H -0.000253 0.000000 -0.000000 0.000000 -0.000000 0.000000 + 41 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000011 + 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000016 + 43 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000258 + 37 38 39 40 41 42 + 1 C -0.000000 0.000001 -0.000010 0.000000 -0.000009 0.000000 + 2 C 0.000001 -0.000000 0.000001 0.000000 0.000002 -0.000000 + 3 C 0.000001 0.000000 -0.000000 -0.000000 -0.000001 0.000000 + 4 C 0.000030 -0.000000 0.000000 0.000000 -0.000002 -0.000001 + 5 C -0.000049 0.000000 -0.000002 -0.000000 -0.000114 0.000004 + 6 C -0.000001 -0.000001 0.000024 0.000000 0.000063 -0.000002 + 7 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 + 8 H 0.000000 0.000000 -0.000000 -0.000000 -0.000001 0.000000 + 9 C 0.000002 -0.000000 0.000000 0.000000 0.000024 -0.000002 + 10 H -0.000011 -0.000000 0.000000 0.000000 0.000013 -0.000000 + 11 H -0.000000 -0.000000 0.000000 0.000000 0.000003 -0.000000 + 12 H 0.000001 0.000000 0.000000 -0.000000 -0.000004 0.000000 + 13 H 0.000024 0.000000 -0.000000 0.000000 -0.000038 0.000001 + 14 H 0.000000 0.000003 -0.000044 -0.000000 -0.000014 0.000001 + 15 I 0.000000 0.000004 -0.000029 0.000000 -0.000000 0.000000 + 16 Br 0.000299 -0.000257 -0.000319 -0.000095 -0.000099 -0.000288 + 17 Ni 0.000459 -0.000131 0.000045 -0.000036 -0.000086 0.000008 + 18 N -0.000001 0.000005 -0.000124 0.000083 0.000007 -0.000007 + 19 C 0.000001 0.000541 0.000675 -0.000091 0.000000 -0.000000 + 20 C 0.000000 0.000068 0.000060 0.000495 0.000000 0.000000 + 21 C 0.000000 -0.000007 -0.000011 0.000032 0.000000 -0.000000 + 22 C 0.000000 0.000001 -0.000003 0.000006 0.000000 -0.000000 + 23 C 0.000047 0.000018 0.000033 -0.000012 0.000014 -0.000007 + 24 C -0.000130 -0.000000 0.000001 -0.000004 -0.000001 0.000036 + 25 C -0.000012 -0.000000 -0.000000 -0.000000 -0.000008 0.000004 + 26 C -0.000104 -0.000000 0.000000 -0.000000 -0.000009 -0.000008 + 27 C -0.001266 0.000000 -0.000000 -0.000000 -0.000064 0.000167 + 28 C 0.001477 -0.000000 0.000000 0.000000 0.000642 0.000528 + 29 N -0.000947 -0.000005 -0.000000 -0.000001 -0.000317 0.000090 + 30 C -0.000000 -0.000138 0.000097 -0.000596 -0.000000 0.000000 + 31 H -0.000000 -0.000006 -0.000002 -0.000253 -0.000000 0.000000 + 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 + 33 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 + 34 H 0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000000 + 35 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 36 H 0.000268 0.000000 -0.000000 0.000000 0.000011 -0.000016 + 37 C 0.003086 -0.000000 -0.000000 0.000000 0.000403 -0.000406 + 38 H -0.000000 -0.001925 0.000659 0.000057 0.000001 -0.000000 + 39 H -0.000000 0.000659 -0.002342 -0.000012 -0.000001 0.000000 + 40 H 0.000000 0.000057 -0.000012 0.000965 0.000000 -0.000000 + 41 H 0.000403 0.000001 -0.000001 0.000000 -0.002114 0.000607 + 42 H -0.000406 -0.000000 0.000000 -0.000000 0.000607 -0.001910 + 43 H -0.000474 0.000000 0.000000 -0.000000 -0.000158 0.000158 + 43 + 1 C 0.000000 + 2 C -0.000000 + 3 C -0.000001 + 4 C -0.000010 + 5 C 0.000020 + 6 C -0.000001 + 7 H -0.000000 + 8 H -0.000000 + 9 C 0.000000 + 10 H 0.000004 + 11 H -0.000000 + 12 H 0.000000 + 13 H -0.000007 + 14 H 0.000000 + 15 I -0.000000 + 16 Br -0.000116 + 17 Ni -0.000066 + 18 N -0.000001 + 19 C 0.000000 + 20 C -0.000000 + 21 C -0.000000 + 22 C -0.000000 + 23 C -0.000004 + 24 C -0.000010 + 25 C 0.000005 + 26 C 0.000033 + 27 C 0.000509 + 28 C -0.000099 + 29 N 0.000082 + 30 C 0.000000 + 31 H 0.000000 + 32 H -0.000000 + 33 H 0.000000 + 34 H -0.000000 + 35 H 0.000000 + 36 H -0.000258 + 37 C -0.000474 + 38 H 0.000000 + 39 H 0.000000 + 40 H -0.000000 + 41 H -0.000158 + 42 H 0.000158 + 43 H 0.000847 + Mulliken charges and spin densities: + 1 2 + 1 C -0.059341 -0.001779 + 2 C 0.014323 0.001032 + 3 C -0.037336 -0.002276 + 4 C -0.105443 0.000889 + 5 C -0.039585 -0.001179 + 6 C 0.048029 0.000990 + 7 H 0.014264 -0.000048 + 8 H 0.009264 0.000086 + 9 C 0.015620 -0.000102 + 10 H 0.045204 0.000009 + 11 H 0.068749 0.000007 + 12 H 0.035488 0.000015 + 13 H 0.030776 0.000132 + 14 H 0.034129 0.000053 + 15 I -0.080440 0.000137 + 16 Br -0.585692 0.027885 + 17 Ni 0.322192 0.974400 + 18 N -0.288439 0.036438 + 19 C -0.046499 -0.020078 + 20 C -0.028826 0.012233 + 21 C 0.067870 -0.027430 + 22 C -0.063072 0.013667 + 23 C 0.135014 -0.018295 + 24 C 0.148519 -0.017491 + 25 C -0.065000 0.013364 + 26 C 0.055707 -0.026400 + 27 C -0.035740 0.011601 + 28 C -0.037598 -0.019005 + 29 N -0.286914 0.036360 + 30 C 0.054705 0.002606 + 31 H 0.026678 0.000290 + 32 H 0.032148 0.001376 + 33 H 0.020212 -0.000089 + 34 H 0.019039 -0.000056 + 35 H 0.031630 0.001324 + 36 H 0.024799 0.000356 + 37 C 0.047958 0.002699 + 38 H 0.097577 -0.001115 + 39 H 0.099649 -0.001305 + 40 H 0.033166 0.000538 + 41 H 0.101876 -0.001250 + 42 H 0.090073 -0.001042 + 43 H 0.035267 0.000455 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.059341 -0.001779 + 2 C 0.028587 0.000984 + 3 C -0.028072 -0.002189 + 4 C -0.105443 0.000889 + 5 C -0.008809 -0.001047 + 6 C 0.082158 0.001043 + 9 C 0.165062 -0.000071 + 15 I -0.080440 0.000137 + 16 Br -0.585692 0.027885 + 17 Ni 0.322192 0.974400 + 18 N -0.288439 0.036438 + 19 C -0.046499 -0.020078 + 20 C -0.002148 0.012523 + 21 C 0.100019 -0.026054 + 22 C -0.042861 0.013578 + 23 C 0.135014 -0.018295 + 24 C 0.148519 -0.017491 + 25 C -0.045960 0.013308 + 26 C 0.087337 -0.025076 + 27 C -0.010941 0.011957 + 28 C -0.037598 -0.019005 + 29 N -0.286914 0.036360 + 30 C 0.285097 0.000724 + 37 C 0.275174 0.000862 + Electronic spatial extent (au): = 9149.3906 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.0829 Y= -7.0956 Z= 5.1720 Tot= 8.8470 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -162.7243 YY= -185.7363 ZZ= -178.1879 + XY= 20.9763 XZ= 7.3512 YZ= -2.5296 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 12.8252 YY= -10.1868 ZZ= -2.6385 + XY= 20.9763 XZ= 7.3512 YZ= -2.5296 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 56.5478 YYY= 11.4832 ZZZ= -59.6392 XYY= 47.0926 + XXY= 11.0311 XXZ= 12.7907 XZZ= 32.3470 YZZ= 15.0151 + YYZ= 24.6835 XYZ= -7.8563 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4865.3518 YYYY= -3812.9089 ZZZZ= -3178.5394 XXXY= -104.9024 + XXXZ= -66.2495 YYYX= -61.0345 YYYZ= -39.5982 ZZZX= -60.8885 + ZZZY= -95.2794 XXYY= -1470.6390 XXZZ= -1323.1534 YYZZ= -1114.8867 + XXYZ= -7.1957 YYXZ= -75.0778 ZZXY= -68.1485 + N-N= 3.605185041279D+03 E-N=-1.955335864424D+04 KE= 5.024847299428D+03 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) -0.00078 -0.87615 -0.31263 -0.29225 + 2 C(13) 0.00023 0.26003 0.09279 0.08674 + 3 C(13) -0.00040 -0.44460 -0.15864 -0.14830 + 4 C(13) 0.00019 0.21499 0.07671 0.07171 + 5 C(13) -0.00080 -0.89477 -0.31927 -0.29846 + 6 C(13) -0.00040 -0.44931 -0.16032 -0.14987 + 7 H(1) -0.00001 -0.06561 -0.02341 -0.02189 + 8 H(1) 0.00003 0.15155 0.05408 0.05055 + 9 C(13) -0.00005 -0.05901 -0.02105 -0.01968 + 10 H(1) 0.00000 0.01496 0.00534 0.00499 + 11 H(1) 0.00001 0.03016 0.01076 0.01006 + 12 H(1) 0.00000 0.00469 0.00167 0.00156 + 13 H(1) 0.00002 0.07066 0.02521 0.02357 + 14 H(1) -0.00005 -0.22961 -0.08193 -0.07659 + 15 I(127) -0.00000 -0.00014 -0.00005 -0.00005 + 16 Br(79) -0.00633 -7.11369 -2.53834 -2.37287 + 17 Ni(61) 0.07337 -29.35656 -10.47515 -9.79229 + 18 N(14) 0.07232 23.36658 8.33778 7.79425 + 19 C(13) -0.00279 -3.13442 -1.11844 -1.04553 + 20 C(13) 0.00587 6.59826 2.35442 2.20094 + 21 C(13) -0.00407 -4.57789 -1.63350 -1.52702 + 22 C(13) 0.00362 4.07508 1.45409 1.35930 + 23 C(13) -0.00575 -6.46379 -2.30644 -2.15609 + 24 C(13) -0.00568 -6.38863 -2.27962 -2.13102 + 25 C(13) 0.00360 4.05062 1.44536 1.35114 + 26 C(13) -0.00387 -4.34932 -1.55195 -1.45078 + 27 C(13) 0.00584 6.56806 2.34365 2.19087 + 28 C(13) -0.00256 -2.87637 -1.02636 -0.95946 + 29 N(14) 0.07415 23.95822 8.54889 7.99160 + 30 C(13) 0.00442 4.96894 1.77304 1.65746 + 31 H(1) 0.00009 0.40640 0.14501 0.13556 + 32 H(1) 0.00039 1.75771 0.62719 0.58631 + 33 H(1) 0.00001 0.04548 0.01623 0.01517 + 34 H(1) 0.00002 0.08956 0.03196 0.02987 + 35 H(1) 0.00038 1.68554 0.60144 0.56224 + 36 H(1) 0.00010 0.46600 0.16628 0.15544 + 37 C(13) 0.00420 4.72273 1.68519 1.57533 + 38 H(1) -0.00034 -1.52642 -0.54466 -0.50916 + 39 H(1) -0.00036 -1.62652 -0.58038 -0.54255 + 40 H(1) 0.00018 0.80905 0.28869 0.26987 + 41 H(1) -0.00028 -1.23485 -0.44063 -0.41190 + 42 H(1) -0.00040 -1.76672 -0.63041 -0.58932 + 43 H(1) 0.00015 0.66080 0.23579 0.22042 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000129 0.002051 -0.002180 + 2 Atom -0.001576 0.002129 -0.000553 + 3 Atom -0.000584 0.002938 -0.002354 + 4 Atom -0.001861 0.001751 0.000110 + 5 Atom -0.002520 0.000968 0.001552 + 6 Atom -0.004355 -0.000880 0.005235 + 7 Atom -0.000594 0.001527 -0.000933 + 8 Atom -0.000754 0.001620 -0.000866 + 9 Atom -0.000425 0.000764 -0.000339 + 10 Atom 0.000176 0.000238 -0.000414 + 11 Atom -0.000341 0.000344 -0.000003 + 12 Atom -0.000294 0.000883 -0.000589 + 13 Atom -0.002199 -0.001418 0.003617 + 14 Atom -0.002893 -0.003629 0.006522 + 15 Atom 0.001380 -0.000492 -0.000888 + 16 Atom 0.306109 -0.103077 -0.203032 + 17 Atom 1.146928 0.400126 -1.547054 + 18 Atom 0.038755 -0.032654 -0.006101 + 19 Atom 0.018303 -0.000242 -0.018061 + 20 Atom 0.002199 -0.004426 0.002227 + 21 Atom 0.010068 0.006189 -0.016257 + 22 Atom -0.003341 -0.002215 0.005556 + 23 Atom 0.007917 0.009419 -0.017336 + 24 Atom 0.006839 0.013560 -0.020399 + 25 Atom -0.006061 0.000667 0.005394 + 26 Atom 0.009114 0.008742 -0.017856 + 27 Atom -0.003337 0.001536 0.001801 + 28 Atom 0.012833 0.008462 -0.021295 + 29 Atom -0.041666 0.070432 -0.028767 + 30 Atom 0.005906 -0.000660 -0.005246 + 31 Atom 0.001942 -0.001182 -0.000760 + 32 Atom 0.000030 0.000563 -0.000593 + 33 Atom -0.000857 0.000836 0.000021 + 34 Atom -0.001276 0.001416 -0.000139 + 35 Atom 0.000701 -0.000140 -0.000561 + 36 Atom 0.000574 0.000459 -0.001033 + 37 Atom 0.009154 -0.003441 -0.005713 + 38 Atom 0.001488 0.002953 -0.004441 + 39 Atom 0.007354 -0.002629 -0.004725 + 40 Atom 0.002728 -0.000900 -0.001829 + 41 Atom 0.008759 -0.004454 -0.004304 + 42 Atom 0.008908 -0.004657 -0.004251 + 43 Atom 0.002899 -0.000876 -0.002023 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -0.002537 -0.001535 0.001753 + 2 Atom -0.001514 -0.000716 0.001924 + 3 Atom 0.000241 0.000660 0.000469 + 4 Atom 0.000974 0.000543 0.002882 + 5 Atom 0.001022 0.001521 0.004043 + 6 Atom -0.002240 -0.003315 0.007021 + 7 Atom -0.001178 -0.000245 0.000583 + 8 Atom 0.000094 0.000154 0.000668 + 9 Atom 0.001096 0.000676 0.001163 + 10 Atom 0.001458 0.001116 0.001134 + 11 Atom 0.000575 0.000468 0.000828 + 12 Atom 0.000946 0.000336 0.000645 + 13 Atom 0.001264 0.002425 0.003267 + 14 Atom -0.001326 -0.004430 0.003141 + 15 Atom -0.001656 -0.001338 0.000775 + 16 Atom 0.244155 -0.034424 0.120443 + 17 Atom 0.732304 1.219370 -2.251947 + 18 Atom -0.041921 0.050078 -0.018384 + 19 Atom 0.007816 0.015631 -0.011687 + 20 Atom -0.002683 0.000638 0.002819 + 21 Atom 0.003966 0.012682 -0.014010 + 22 Atom -0.004240 -0.001430 0.002282 + 23 Atom 0.000317 0.015696 -0.020724 + 24 Atom 0.001217 0.009608 -0.021259 + 25 Atom -0.001578 -0.002950 0.001440 + 26 Atom 0.004689 0.008005 -0.014267 + 27 Atom 0.002884 -0.003265 0.000700 + 28 Atom 0.012701 0.006197 -0.012799 + 29 Atom 0.033023 -0.015407 -0.034878 + 30 Atom 0.007060 0.001408 0.000270 + 31 Atom 0.000411 0.001025 0.000212 + 32 Atom 0.000539 0.000145 -0.000484 + 33 Atom -0.001382 0.000740 -0.001419 + 34 Atom -0.000977 0.000360 -0.001499 + 35 Atom -0.000069 0.000472 -0.000417 + 36 Atom 0.001768 -0.000412 -0.000319 + 37 Atom 0.004238 0.000671 -0.000257 + 38 Atom 0.007896 0.003582 0.003565 + 39 Atom 0.006248 -0.003150 -0.001835 + 40 Atom 0.002315 0.000898 0.000437 + 41 Atom 0.005765 0.006199 0.001813 + 42 Atom 0.001299 -0.003164 -0.000449 + 43 Atom 0.002366 0.000108 0.000058 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.0030 -0.405 -0.144 -0.135 0.3265 -0.1589 0.9318 + 1 C(13) Bbb -0.0016 -0.212 -0.076 -0.071 0.7694 0.6173 -0.1643 + Bcc 0.0046 0.617 0.220 0.206 -0.5491 0.7705 0.3238 + + Baa -0.0021 -0.284 -0.101 -0.095 0.9469 0.3190 0.0411 + 2 C(13) Bbb -0.0016 -0.208 -0.074 -0.069 0.1048 -0.4267 0.8983 + Bcc 0.0037 0.492 0.176 0.164 -0.3041 0.8463 0.4375 + + Baa -0.0026 -0.349 -0.124 -0.116 -0.3034 -0.0673 0.9505 + 3 C(13) Bbb -0.0004 -0.055 -0.019 -0.018 0.9491 -0.1098 0.2952 + Bcc 0.0030 0.403 0.144 0.134 0.0845 0.9917 0.0972 + + Baa -0.0022 -0.298 -0.106 -0.099 0.6941 -0.5268 0.4906 + 4 C(13) Bbb -0.0019 -0.257 -0.092 -0.086 0.6966 0.3198 -0.6422 + Bcc 0.0041 0.554 0.198 0.185 0.1814 0.7875 0.5890 + + Baa -0.0031 -0.422 -0.151 -0.141 0.7627 0.3470 -0.5458 + 5 C(13) Bbb -0.0026 -0.345 -0.123 -0.115 -0.6100 0.6664 -0.4287 + Bcc 0.0057 0.766 0.273 0.256 0.2150 0.6599 0.7199 + + Baa -0.0055 -0.739 -0.264 -0.247 0.4510 0.8044 -0.3866 + 6 C(13) Bbb -0.0054 -0.721 -0.257 -0.241 0.8556 -0.2665 0.4437 + Bcc 0.0109 1.461 0.521 0.487 -0.2539 0.5309 0.8085 + + Baa -0.0011 -0.598 -0.214 -0.200 0.8737 0.4360 -0.2158 + 7 H(1) Bbb -0.0011 -0.565 -0.202 -0.188 0.2800 -0.0881 0.9559 + Bcc 0.0022 1.163 0.415 0.388 -0.3978 0.8956 0.1991 + + Baa -0.0011 -0.578 -0.206 -0.193 -0.3632 -0.2118 0.9073 + 8 H(1) Bbb -0.0007 -0.380 -0.135 -0.127 0.9303 -0.1352 0.3409 + Bcc 0.0018 0.957 0.342 0.319 0.0505 0.9679 0.2461 + + Baa -0.0011 -0.146 -0.052 -0.049 -0.5733 0.6519 -0.4964 + 9 C(13) Bbb -0.0011 -0.142 -0.051 -0.047 -0.6861 -0.0506 0.7258 + Bcc 0.0021 0.288 0.103 0.096 0.4480 0.7566 0.4762 + + Baa -0.0013 -0.680 -0.243 -0.227 -0.4436 -0.2230 0.8680 + 10 H(1) Bbb -0.0013 -0.667 -0.238 -0.223 -0.6514 0.7455 -0.1413 + Bcc 0.0025 1.348 0.481 0.450 0.6156 0.6281 0.4760 + + Baa -0.0007 -0.360 -0.129 -0.120 -0.0953 -0.5945 0.7984 + 11 H(1) Bbb -0.0007 -0.356 -0.127 -0.119 0.9102 -0.3768 -0.1719 + Bcc 0.0013 0.716 0.256 0.239 0.4030 0.7104 0.5771 + + Baa -0.0008 -0.449 -0.160 -0.150 0.4588 -0.5209 0.7198 + 12 H(1) Bbb -0.0008 -0.429 -0.153 -0.143 0.7604 -0.1889 -0.6214 + Bcc 0.0016 0.877 0.313 0.293 0.4597 0.8324 0.3095 + + Baa -0.0031 -1.671 -0.596 -0.557 0.8256 -0.5637 -0.0238 + 13 H(1) Bbb -0.0030 -1.595 -0.569 -0.532 0.4700 0.7105 -0.5238 + Bcc 0.0061 3.266 1.165 1.090 0.3122 0.4213 0.8515 + + Baa -0.0047 -2.499 -0.892 -0.834 0.8775 0.4214 0.2288 + 14 H(1) Bbb -0.0045 -2.401 -0.857 -0.801 -0.3196 0.8697 -0.3763 + Bcc 0.0092 4.901 1.749 1.635 -0.3575 0.2571 0.8978 + + Baa -0.0015 -0.162 -0.058 -0.054 0.3636 -0.1129 0.9247 + 15 I(127) Bbb -0.0015 -0.157 -0.056 -0.052 0.4742 0.8768 -0.0794 + Bcc 0.0030 0.319 0.114 0.106 0.8018 -0.4674 -0.3723 + + Baa -0.3342 -44.825 -15.995 -14.952 0.2907 -0.6655 0.6875 + 16 Br(79) Bbb -0.0865 -11.608 -4.142 -3.872 -0.3165 0.6112 0.7254 + Bcc 0.4207 56.433 20.137 18.824 0.9030 0.4285 0.0329 + + Baa -3.4649 165.489 59.051 55.201 -0.2945 0.5221 0.8004 + 17 Ni(61) Bbb 1.5750 -75.223 -26.841 -25.092 0.9403 0.3080 0.1451 + Bcc 1.8899 -90.267 -32.209 -30.110 -0.1707 0.7953 -0.5817 + + Baa -0.0529 -2.040 -0.728 -0.680 0.4949 0.8463 -0.1972 + 18 N(14) Bbb -0.0353 -1.360 -0.485 -0.454 -0.3469 0.4005 0.8481 + Bcc 0.0882 3.400 1.213 1.134 0.7967 -0.3513 0.4918 + + Baa -0.0302 -4.046 -1.444 -1.350 -0.3393 0.4180 0.8427 + 19 C(13) Bbb 0.0055 0.744 0.265 0.248 -0.0030 0.8954 -0.4453 + Bcc 0.0246 3.302 1.178 1.101 0.9407 0.1536 0.3025 + + Baa -0.0063 -0.851 -0.304 -0.284 0.3058 0.8974 -0.3181 + 20 C(13) Bbb 0.0028 0.382 0.136 0.127 0.7615 -0.0299 0.6475 + Bcc 0.0035 0.469 0.167 0.156 -0.5716 0.4402 0.6925 + + Baa -0.0276 -3.702 -1.321 -1.235 -0.3303 0.3945 0.8575 + 21 C(13) Bbb 0.0118 1.582 0.564 0.528 0.4984 0.8444 -0.1964 + Bcc 0.0158 2.120 0.756 0.707 0.8015 -0.3625 0.4755 + + Baa -0.0071 -0.949 -0.339 -0.316 0.7443 0.6669 -0.0362 + 22 C(13) Bbb 0.0002 0.025 0.009 0.008 -0.6104 0.6572 -0.4421 + Bcc 0.0069 0.924 0.330 0.308 -0.2710 0.3512 0.8962 + + Baa -0.0334 -4.486 -1.601 -1.497 -0.3259 0.4136 0.8502 + 23 C(13) Bbb 0.0087 1.173 0.419 0.391 0.8153 0.5782 0.0313 + Bcc 0.0247 3.313 1.182 1.105 -0.4786 0.7033 -0.5256 + + Baa -0.0328 -4.397 -1.569 -1.467 -0.2268 0.4111 0.8829 + 24 C(13) Bbb 0.0084 1.126 0.402 0.376 0.9556 0.2691 0.1202 + Bcc 0.0244 3.271 1.167 1.091 -0.1882 0.8709 -0.4539 + + Baa -0.0070 -0.935 -0.334 -0.312 0.9643 0.1594 0.2115 + 25 C(13) Bbb 0.0003 0.044 0.016 0.015 -0.0862 0.9440 -0.3184 + Bcc 0.0066 0.892 0.318 0.297 -0.2505 0.2888 0.9240 + + Baa -0.0264 -3.549 -1.266 -1.184 -0.2509 0.3922 0.8850 + 26 C(13) Bbb 0.0112 1.502 0.536 0.501 0.9304 -0.1548 0.3324 + Bcc 0.0153 2.047 0.730 0.683 0.2673 0.9068 -0.3261 + + Baa -0.0060 -0.810 -0.289 -0.270 0.8498 -0.3592 0.3859 + 27 C(13) Bbb 0.0023 0.312 0.111 0.104 0.0823 0.8134 0.5758 + Bcc 0.0037 0.499 0.178 0.166 -0.5207 -0.4575 0.7208 + + Baa -0.0287 -3.852 -1.375 -1.285 -0.2516 0.3909 0.8854 + 28 C(13) Bbb 0.0048 0.650 0.232 0.217 0.6364 -0.6225 0.4556 + Bcc 0.0239 3.202 1.142 1.068 0.7292 0.6781 -0.0921 + + Baa -0.0531 -2.046 -0.730 -0.683 0.9131 -0.1356 0.3845 + 29 N(14) Bbb -0.0382 -1.475 -0.526 -0.492 -0.3119 0.3750 0.8730 + Bcc 0.0913 3.521 1.256 1.175 0.2625 0.9171 -0.3001 + + Baa -0.0058 -0.778 -0.278 -0.259 -0.3969 0.5051 0.7664 + 30 C(13) Bbb -0.0047 -0.634 -0.226 -0.211 -0.3663 0.6785 -0.6368 + Bcc 0.0105 1.412 0.504 0.471 0.8416 0.5334 0.0843 + + Baa -0.0013 -0.677 -0.242 -0.226 0.0113 0.9153 -0.4026 + 31 H(1) Bbb -0.0011 -0.574 -0.205 -0.192 -0.3434 0.3817 0.8582 + Bcc 0.0023 1.252 0.447 0.417 0.9391 0.1286 0.3186 + + Baa -0.0009 -0.479 -0.171 -0.160 -0.3705 0.4126 0.8322 + 32 H(1) Bbb -0.0001 -0.042 -0.015 -0.014 0.8086 -0.2976 0.5075 + Bcc 0.0010 0.520 0.186 0.174 0.4570 0.8610 -0.2233 + + Baa -0.0016 -0.872 -0.311 -0.291 0.8575 0.5116 0.0554 + 33 H(1) Bbb -0.0010 -0.516 -0.184 -0.172 -0.3108 0.4291 0.8481 + Bcc 0.0026 1.388 0.495 0.463 -0.4101 0.7444 -0.5269 + + Baa -0.0016 -0.860 -0.307 -0.287 0.9152 0.3720 0.1548 + 34 H(1) Bbb -0.0010 -0.525 -0.187 -0.175 -0.3113 0.4090 0.8578 + Bcc 0.0026 1.386 0.494 0.462 -0.2558 0.8333 -0.4901 + + Baa -0.0009 -0.483 -0.172 -0.161 -0.2340 0.4484 0.8627 + 35 H(1) Bbb 0.0000 0.004 0.001 0.001 0.3326 0.8707 -0.3623 + Bcc 0.0009 0.480 0.171 0.160 0.9136 -0.2022 0.3529 + + Baa -0.0013 -0.679 -0.242 -0.226 0.6901 -0.6436 0.3310 + 36 H(1) Bbb -0.0011 -0.583 -0.208 -0.194 -0.1299 0.3398 0.9315 + Bcc 0.0024 1.261 0.450 0.421 0.7120 0.6858 -0.1509 + + Baa -0.0059 -0.792 -0.282 -0.264 -0.1343 0.3293 0.9346 + 37 C(13) Bbb -0.0046 -0.613 -0.219 -0.204 -0.2601 0.8984 -0.3539 + Bcc 0.0105 1.405 0.501 0.469 0.9562 0.2907 0.0350 + + Baa -0.0061 -3.278 -1.170 -1.093 -0.5265 0.1276 0.8405 + 38 H(1) Bbb -0.0056 -2.979 -1.063 -0.994 -0.5525 0.7000 -0.4524 + Bcc 0.0117 6.257 2.233 2.087 0.6461 0.7026 0.2981 + + Baa -0.0059 -3.137 -1.119 -1.046 -0.1985 0.7428 0.6394 + 39 H(1) Bbb -0.0053 -2.833 -1.011 -0.945 0.4378 -0.5165 0.7359 + Bcc 0.0112 5.970 2.130 1.991 0.8769 0.4260 -0.2227 + + Baa -0.0020 -1.081 -0.386 -0.361 -0.4377 0.8991 0.0003 + 40 H(1) Bbb -0.0020 -1.067 -0.381 -0.356 -0.1511 -0.0739 0.9857 + Bcc 0.0040 2.148 0.766 0.716 0.8863 0.4315 0.1683 + + Baa -0.0071 -3.783 -1.350 -1.262 -0.4704 0.5594 0.6825 + 41 H(1) Bbb -0.0062 -3.303 -1.178 -1.102 -0.0272 0.7639 -0.6448 + Bcc 0.0133 7.086 2.529 2.364 0.8820 0.3219 0.3441 + + Baa -0.0051 -2.697 -0.962 -0.900 0.1505 0.4830 0.8626 + 42 H(1) Bbb -0.0047 -2.510 -0.896 -0.837 -0.1887 0.8705 -0.4545 + Bcc 0.0098 5.207 1.858 1.737 0.9704 0.0944 -0.2222 + + Baa -0.0020 -1.082 -0.386 -0.361 0.1671 -0.3890 0.9059 + 43 H(1) Bbb -0.0020 -1.074 -0.383 -0.358 -0.4008 0.8127 0.4229 + Bcc 0.0040 2.156 0.769 0.719 0.9008 0.4338 0.0201 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Dec 19 07:33:30 2023, MaxMem= 4718592000 cpu: 14.2 elap: 0.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24481 LenP2D= 63698. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 07:33:30 2023, MaxMem= 4718592000 cpu: 26.6 elap: 0.8 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 07:33:30 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 07:33:45 2023, MaxMem= 4718592000 cpu: 521.2 elap: 14.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 4.26064695D-01-2.79163146D+00 2.03480758D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.005267258 -0.002809529 0.003000473 + 2 6 -0.006791497 -0.005530413 0.004219773 + 3 6 0.000184340 -0.001499405 0.001404713 + 4 6 -0.005374268 0.003863381 -0.003566831 + 5 6 0.008583527 0.006289116 -0.005199511 + 6 6 0.024785301 0.004083428 -0.002066639 + 7 1 0.001511015 0.002987631 -0.002483948 + 8 1 -0.004517921 -0.000946885 0.000359128 + 9 6 -0.002779536 -0.002408219 0.000477067 + 10 1 -0.000133844 -0.000114454 -0.000041731 + 11 1 0.000177394 0.000666384 0.000219352 + 12 1 0.001952492 0.001159494 -0.000166578 + 13 1 -0.002700110 -0.004010600 0.003449563 + 14 1 -0.019496265 -0.002558200 0.001352168 + 15 53 -0.000713134 0.000919138 -0.001032408 + 16 35 -0.000097578 -0.000104273 0.000062673 + 17 28 0.000139390 0.000519945 -0.000405739 + 18 7 0.000128433 0.000999782 0.000001388 + 19 6 -0.000138439 -0.000336992 0.000118807 + 20 6 -0.000641635 -0.000836180 0.000307884 + 21 6 0.000004168 -0.000758246 0.000198889 + 22 6 0.000125521 -0.000834015 0.000378374 + 23 6 -0.000065331 0.000221973 -0.000014549 + 24 6 -0.000068689 -0.000098458 0.000239203 + 25 6 0.000021178 -0.000149930 0.000118968 + 26 6 0.000187226 -0.000165748 0.000033742 + 27 6 -0.000050528 0.000040889 -0.000025944 + 28 6 -0.000016418 -0.000171905 0.000039752 + 29 7 -0.000281999 0.000239808 -0.000196795 + 30 6 -0.000028286 0.000293346 0.001115289 + 31 1 0.000913704 0.000176777 0.000071105 + 32 1 -0.000099829 0.000893596 -0.000333851 + 33 1 -0.000153217 -0.000278291 0.000166413 + 34 1 -0.000043619 0.000304913 -0.000313619 + 35 1 0.000006648 0.000032765 -0.000008224 + 36 1 0.000097342 0.000109568 0.000107539 + 37 6 -0.000263812 0.000088446 0.000250239 + 38 1 -0.000087366 0.000340484 -0.001543473 + 39 1 -0.000130295 -0.000014672 -0.000194682 + 40 1 0.000252091 -0.000585717 0.000419159 + 41 1 -0.000005063 -0.000104865 0.000006112 + 42 1 0.000359984 0.000024302 -0.000496349 + 43 1 -0.000018333 0.000061835 -0.000026901 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.024785301 RMS 0.003377828 + Leave Link 716 at Tue Dec 19 07:33:45 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.019434878 RMS 0.001668826 + Search for a local minimum. + Step number 1 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00774 0.00823 0.00875 0.00875 0.00931 + Eigenvalues --- 0.01510 0.01684 0.01719 0.01761 0.01789 + Eigenvalues --- 0.01998 0.02022 0.02022 0.02056 0.02068 + Eigenvalues --- 0.02083 0.02094 0.02109 0.02110 0.02164 + Eigenvalues --- 0.02166 0.02184 0.02191 0.02196 0.02199 + Eigenvalues --- 0.02221 0.02222 0.02265 0.02276 0.02362 + Eigenvalues --- 0.02367 0.02399 0.04908 0.04992 0.07102 + Eigenvalues --- 0.07158 0.07201 0.07261 0.07515 0.07518 + Eigenvalues --- 0.08156 0.09879 0.13547 0.13829 0.14054 + Eigenvalues --- 0.15105 0.15912 0.15997 0.15998 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16738 0.19665 0.21200 0.21999 + Eigenvalues --- 0.22096 0.22102 0.22657 0.23330 0.23529 + Eigenvalues --- 0.23636 0.24817 0.24869 0.24925 0.24995 + Eigenvalues --- 0.24997 0.24998 0.32440 0.33260 0.33261 + Eigenvalues --- 0.33273 0.33363 0.33460 0.33519 0.33542 + Eigenvalues --- 0.33621 0.33647 0.33712 0.33875 0.33950 + Eigenvalues --- 0.34132 0.34564 0.34565 0.34685 0.34734 + Eigenvalues --- 0.34805 0.34922 0.35324 0.35398 0.37891 + Eigenvalues --- 0.40274 0.41490 0.42140 0.42335 0.43594 + Eigenvalues --- 0.44213 0.44748 0.45102 0.45677 0.46182 + Eigenvalues --- 0.46281 0.46327 0.47137 0.47150 0.49650 + Eigenvalues --- 0.52892 0.55119 0.55202 + RFO step: Lambda=-1.92147274D-03 EMin= 7.73812637D-03 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01614355 RMS(Int)= 0.00009426 + Iteration 2 RMS(Cart)= 0.00014161 RMS(Int)= 0.00001133 + Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001133 + ITry= 1 IFail=0 DXMaxC= 7.26D-02 DCOld= 1.00D+10 DXMaxT= 2.00D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.65218 -0.00797 0.00000 -0.01761 -0.01761 2.63457 + R2 2.64388 -0.00499 0.00000 -0.01089 -0.01089 2.63299 + R3 3.92922 0.00121 0.00000 0.00947 0.00948 3.93869 + R4 6.99260 -0.00035 0.00000 -0.00657 -0.00657 6.98603 + R5 2.63605 -0.00294 0.00000 -0.00627 -0.00627 2.62978 + R6 2.05153 0.00414 0.00000 0.01165 0.01165 2.06318 + R7 2.65612 -0.00489 0.00000 -0.01084 -0.01085 2.64527 + R8 2.07929 -0.00462 0.00000 -0.01365 -0.01365 2.06564 + R9 2.65875 -0.00775 0.00000 -0.01734 -0.01734 2.64141 + R10 2.83347 0.00003 0.00000 0.00010 0.00010 2.83357 + R11 2.64113 -0.00334 0.00000 -0.00727 -0.00726 2.63386 + R12 2.05033 0.00582 0.00000 0.01634 0.01634 2.06667 + R13 2.01224 0.01943 0.00000 0.05103 0.05103 2.06327 + R14 2.07819 0.00003 0.00000 0.00008 0.00008 2.07827 + R15 2.08574 -0.00064 0.00000 -0.00191 -0.00191 2.08383 + R16 2.07107 0.00226 0.00000 0.00657 0.00657 2.07765 + R17 8.72639 0.00043 0.00000 0.01538 0.01538 8.74176 + R18 4.33103 0.00015 0.00000 0.00108 0.00108 4.33211 + R19 3.74066 -0.00061 0.00000 -0.00387 -0.00387 3.73679 + R20 3.74413 0.00004 0.00000 0.00030 0.00030 3.74443 + R21 2.53875 -0.00039 0.00000 -0.00071 -0.00071 2.53804 + R22 2.54617 -0.00054 0.00000 -0.00104 -0.00104 2.54512 + R23 2.64201 -0.00056 0.00000 -0.00115 -0.00115 2.64087 + R24 2.81896 -0.00008 0.00000 -0.00024 -0.00024 2.81872 + R25 2.62647 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-3.13695 -0.00010 0.00000 -0.00462 -0.00462 -3.14158 + D110 0.02087 -0.00004 0.00000 -0.00129 -0.00129 0.01958 + D111 3.02065 0.00003 0.00000 0.00147 0.00147 3.02212 + D112 -0.02082 0.00004 0.00000 0.00180 0.00180 -0.01902 + D113 -0.13637 -0.00003 0.00000 -0.00170 -0.00170 -0.13807 + D114 3.10535 -0.00002 0.00000 -0.00137 -0.00137 3.10398 + D115 -2.24265 -0.00004 0.00000 -0.00165 -0.00165 -2.24429 + D116 2.01161 -0.00009 0.00000 -0.00220 -0.00220 2.00942 + D117 -0.10310 0.00004 0.00000 -0.00051 -0.00051 -0.10361 + D118 0.91467 0.00002 0.00000 0.00158 0.00158 0.91625 + D119 -1.11426 -0.00002 0.00000 0.00103 0.00103 -1.11323 + D120 3.05421 0.00010 0.00000 0.00272 0.00272 3.05693 + Item Value Threshold Converged? + Maximum Force 0.019435 0.000450 NO + RMS Force 0.001669 0.000300 NO + Maximum Displacement 0.072618 0.001800 NO + RMS Displacement 0.016186 0.001200 NO + Predicted change in Energy=-9.679097D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 07:33:45 2023, MaxMem= 4718592000 cpu: 2.0 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.527292 -1.002855 -2.162250 + 2 6 0 0.817968 -0.688138 -2.349033 + 3 6 0 1.787464 -1.385527 -1.634662 + 4 6 0 1.443419 -2.403852 -0.737925 + 5 6 0 0.085714 -2.679919 -0.553001 + 6 6 0 -0.902511 -1.986512 -1.249578 + 7 1 0 1.106044 0.094695 -3.053435 + 8 1 0 2.840671 -1.133618 -1.783477 + 9 6 0 2.499446 -3.190726 -0.020979 + 10 1 0 2.178163 -3.469674 0.993154 + 11 1 0 2.720236 -4.128753 -0.557023 + 12 1 0 3.439195 -2.625370 0.056603 + 13 1 0 -0.224147 -3.446573 0.162726 + 14 1 0 -1.951294 -2.226905 -1.064181 + 15 53 0 -1.986631 -0.005152 -3.266371 + 16 35 0 -2.707842 -1.993966 2.124988 + 17 28 0 -1.478325 -0.231804 1.325971 + 18 7 0 -1.715447 1.401264 0.236442 + 19 6 0 -2.894661 1.900831 -0.168202 + 20 6 0 -2.942880 3.044036 -0.970528 + 21 6 0 -1.759542 3.653795 -1.370324 + 22 6 0 -0.547066 3.118558 -0.951309 + 23 6 0 -0.561983 1.989771 -0.133837 + 24 6 0 0.653725 1.362895 0.422454 + 25 6 0 1.948871 1.801730 0.147629 + 26 6 0 3.014686 1.157886 0.763453 + 27 6 0 2.757973 0.106524 1.637413 + 28 6 0 1.439043 -0.291639 1.869290 + 29 7 0 0.420090 0.331316 1.254456 + 30 6 0 -4.125511 1.175432 0.260376 + 31 1 0 -3.911629 3.436378 -1.283321 + 32 1 0 -1.779553 4.540639 -2.007295 + 33 1 0 0.394201 3.580532 -1.247726 + 34 1 0 2.122827 2.631456 -0.537004 + 35 1 0 4.040311 1.478017 0.567277 + 36 1 0 3.571887 -0.412204 2.146531 + 37 6 0 1.093779 -1.393235 2.813453 + 38 1 0 -4.155030 1.074658 1.355792 + 39 1 0 -4.114900 0.148297 -0.137077 + 40 1 0 -5.033758 1.685552 -0.084494 + 41 1 0 0.435639 -2.128031 2.325209 + 42 1 0 0.515928 -0.997140 3.662972 + 43 1 0 1.992725 -1.892672 3.196848 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394152 0.000000 + 3 C 2.404762 1.391618 0.000000 + 4 C 2.806278 2.435269 1.399818 0.000000 + 5 C 2.403748 2.780130 2.396120 1.397773 0.000000 + 6 C 1.393319 2.419633 2.783062 2.437078 1.393780 + 7 H 2.160235 1.091786 2.160627 3.423178 3.871915 + 8 H 3.391717 2.147006 1.093092 2.158469 3.390414 + 9 C 4.304993 3.809219 2.523813 1.499458 2.523900 + 10 H 4.833349 4.556017 3.376645 2.161587 2.718943 + 11 H 4.784813 4.320620 3.091384 2.153664 3.006633 + 12 H 4.825856 4.051023 2.669420 2.159506 3.408874 + 13 H 3.386615 3.873487 3.394862 2.163149 1.093634 + 14 H 2.175278 3.418693 3.874490 3.414942 2.148472 + 15 I 2.084266 3.028821 4.337246 4.889994 4.337208 + 16 Br 4.910958 5.844090 5.891769 5.059372 3.930155 + 17 Ni 3.696846 4.357391 4.556512 4.184979 3.459772 + 18 N 3.597947 4.179531 4.851559 5.040510 4.530283 + 19 C 4.244061 5.024181 5.905332 6.137900 5.478502 + 20 C 4.861337 5.474795 6.514465 6.998086 6.489251 + 21 C 4.881596 5.143327 6.168135 6.881422 6.647475 + 22 C 4.295674 4.278771 5.118963 5.874060 5.846487 + 23 C 3.615449 3.739325 4.377786 4.867286 4.732992 + 24 C 3.697604 3.451790 3.615372 4.019762 4.197440 + 25 C 4.396888 3.702932 3.655301 4.327425 4.903816 + 26 C 5.076825 4.233313 3.704859 4.172409 5.004066 + 27 C 5.144038 4.504093 3.724860 3.697604 4.438822 + 28 C 4.541544 4.282195 3.687231 3.355448 3.660994 + 29 N 3.788328 3.765996 3.628259 3.535241 3.527924 + 30 C 4.853992 5.892360 6.716618 6.694839 5.767126 + 31 H 5.650933 6.365254 7.473545 7.942436 7.343107 + 32 H 5.685288 5.848419 6.926898 7.760464 7.598069 + 33 H 4.763712 4.428770 5.172297 6.097017 6.306430 + 34 H 4.782550 4.000727 4.177736 5.084909 5.688655 + 35 H 5.870950 4.855985 4.257199 4.849362 5.846563 + 36 H 5.976432 5.279234 4.292895 4.100869 4.958166 + 37 C 5.247656 5.217710 4.501887 3.708892 3.742294 + 38 H 5.463805 6.447006 7.092853 6.915657 5.976977 + 39 H 4.277547 5.470426 6.279592 6.145681 5.081039 + 40 H 5.643832 6.708594 7.639608 7.687914 6.744319 + 41 H 4.725520 4.905915 4.249625 3.236431 2.951460 + 42 H 5.917901 6.027513 5.461920 4.712427 4.559743 + 43 H 5.988505 5.795494 4.862388 4.005681 4.279932 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.408755 0.000000 + 8 H 3.876066 2.475980 0.000000 + 9 C 3.812204 4.683092 2.730298 0.000000 + 10 H 4.089030 5.498095 3.688598 1.099773 0.000000 + 11 H 4.265340 5.164804 3.238754 1.102718 1.769541 + 12 H 4.578718 4.744964 2.443246 1.099442 1.783305 + 13 H 2.141625 4.965247 4.304715 2.741745 2.541897 + 14 H 1.091837 4.323687 4.967454 4.671864 4.778025 + 15 I 3.027963 3.101604 5.174482 6.387906 6.891443 + 16 Br 3.827136 6.761974 6.841220 5.757886 5.227983 + 17 Ni 3.169229 5.095563 5.397746 5.137330 4.895353 + 18 N 3.787631 4.526724 5.591414 6.238426 6.281629 + 19 C 4.499941 5.252841 6.686630 7.419031 7.478276 + 20 C 5.435751 5.425025 7.180748 8.330235 8.515254 + 21 C 5.706325 4.869460 6.652216 8.173565 8.475574 + 22 C 5.126114 4.036763 5.500024 7.067801 7.390035 + 23 C 4.143870 3.859751 4.904581 6.018523 6.211606 + 24 C 4.054145 3.727564 3.985153 4.933435 5.099347 + 25 C 4.943009 3.724398 3.625016 5.025552 5.343706 + 26 C 5.411466 4.397946 3.430470 4.448734 4.708168 + 27 C 5.110250 4.973235 3.639681 3.699859 3.679734 + 28 C 4.252388 4.949077 4.002024 3.619707 3.378435 + 29 N 3.659479 4.368575 4.151419 4.284301 4.196025 + 30 C 4.760839 6.286375 7.618185 7.939304 7.864495 + 31 H 6.201908 6.283088 8.168756 9.306659 9.484802 + 32 H 6.629256 5.402546 7.320776 9.057002 9.425037 + 33 H 5.716069 3.989783 5.338114 7.196312 7.609828 + 34 H 5.566513 3.715028 4.030481 5.857126 6.290329 + 35 H 6.303603 4.861385 3.712926 4.951512 5.303642 + 36 H 5.833716 5.777282 4.062029 3.683533 3.552586 + 37 C 4.565674 6.052641 4.924510 3.638802 2.966644 + 38 H 5.170841 6.934011 7.979431 8.023157 7.803320 + 39 H 4.014288 5.980491 7.261812 7.410271 7.346413 + 40 H 5.648776 7.003042 8.534688 8.973922 8.930257 + 41 H 3.819656 5.858307 4.863572 3.300487 2.571141 + 42 H 5.208068 6.830114 5.923416 4.724156 4.000547 + 43 H 5.306779 6.618298 5.108700 3.506583 2.716172 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.775837 0.000000 + 13 H 3.106896 3.755757 0.000000 + 14 H 5.069264 5.520172 2.444571 0.000000 + 15 I 6.819036 6.880937 5.168020 3.128430 0.000000 + 16 Br 6.419854 6.516360 3.482711 3.285944 5.791569 + 17 Ni 6.029908 5.614486 3.641543 3.149119 4.625943 + 18 N 7.133440 6.543429 5.072567 3.861458 3.784341 + 19 C 8.248281 7.788117 5.986308 4.327924 3.749125 + 20 C 9.148266 8.598142 7.127677 5.364218 3.934825 + 21 C 9.016536 8.275923 7.424480 5.891785 4.127281 + 22 C 7.959538 7.063913 6.666805 5.527981 4.146013 + 23 C 6.956175 6.111073 5.454898 4.536087 3.977701 + 24 C 5.948785 4.878417 4.895825 4.677914 4.738192 + 25 C 6.021807 4.672105 5.680397 5.736695 5.514380 + 26 C 5.457005 3.872063 5.661444 6.281562 6.527274 + 27 C 4.770172 3.228973 4.867467 5.909374 6.824282 + 28 C 4.717191 3.568297 3.953754 4.883123 6.179994 + 29 N 5.335198 4.392247 3.984891 4.188561 5.132582 + 30 C 8.698666 8.468317 6.049224 4.249420 4.290283 + 31 H 10.086642 9.621580 7.941258 5.996975 4.413867 + 32 H 9.874702 9.102016 8.421628 6.835101 4.721479 + 33 H 8.082116 7.034663 7.193882 6.265889 4.753990 + 34 H 6.786584 5.451552 6.552889 6.362394 5.593639 + 35 H 5.868775 4.178507 6.526933 7.231006 7.295251 + 36 H 4.674104 3.046886 5.249072 6.641336 7.769319 + 37 C 4.635572 3.823526 3.602705 5.000353 6.955571 + 38 H 8.831967 8.546950 6.108746 4.648983 5.218460 + 39 H 8.073945 8.049539 5.305744 3.343994 3.787552 + 40 H 9.703291 9.507622 7.037910 5.076287 4.718877 + 41 H 4.186828 3.796744 2.617289 4.146708 6.452888 + 42 H 5.698625 4.919605 4.335799 5.472247 7.433884 + 43 H 4.429546 3.534156 4.066329 5.815786 7.821202 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.292456 0.000000 + 18 N 4.009868 1.977426 0.000000 + 19 C 4.523612 2.964235 1.343074 0.000000 + 20 C 5.917680 4.260277 2.379510 1.397487 0.000000 + 21 C 6.709224 4.737823 2.767225 2.409663 1.389939 + 22 C 6.345902 4.156703 2.392690 2.758137 2.397049 + 23 C 5.057387 2.811782 1.346821 2.334626 2.734995 + 24 C 5.046511 2.811592 2.376773 3.637209 4.207398 + 25 C 6.324732 4.155650 3.687206 4.854829 5.169412 + 26 C 6.673476 4.736541 4.765620 6.028294 6.485124 + 27 C 5.875791 4.261183 4.863184 6.199358 6.923153 + 28 C 4.489984 2.968133 3.934834 5.266810 6.196171 + 29 N 3.993586 1.981464 2.596471 3.933816 4.859936 + 30 C 3.941021 3.181729 2.420740 1.491602 2.530894 + 31 H 6.523367 5.117122 3.357765 2.153049 1.090985 + 32 H 7.787075 5.829031 3.859292 3.405042 2.160563 + 33 H 7.216156 4.966305 3.376771 3.847516 3.391279 + 34 H 7.198341 4.963592 4.104138 5.083799 5.100936 + 35 H 7.747174 5.827045 5.765770 6.986668 7.319987 + 36 H 6.475912 5.119620 5.907031 7.247369 8.006487 + 37 C 3.909884 3.190180 4.726729 5.970661 7.092426 + 38 H 3.478861 2.978671 2.703919 2.143280 3.280171 + 39 H 3.418485 3.039163 2.732548 2.135727 3.233200 + 40 H 4.881654 4.278641 3.345894 2.151532 2.646188 + 41 H 3.152703 2.873571 4.630987 5.791349 7.001896 + 42 H 3.708336 3.166127 4.740516 5.891370 7.054345 + 43 H 4.822289 4.278651 5.776206 7.042781 8.130086 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390018 0.000000 + 23 C 2.394165 1.393788 0.000000 + 24 C 3.779700 2.532090 1.476610 0.000000 + 25 C 4.414368 3.028432 2.533568 1.394815 0.000000 + 26 C 5.794464 4.412564 3.780174 2.394253 1.389149 + 27 C 6.483637 5.166925 4.207855 2.735407 2.397462 + 28 C 6.024325 4.850758 3.636131 2.333997 2.757941 + 29 N 4.762261 3.683682 2.375352 1.345722 2.392562 + 30 C 3.794638 4.248434 3.676587 4.785657 6.107625 + 31 H 2.164791 3.395810 3.825457 5.296363 6.250212 + 32 H 1.092073 2.157879 3.391054 4.682155 5.103573 + 33 H 2.158472 1.089617 2.164615 2.788328 2.743748 + 34 H 4.100291 2.745405 2.789715 2.165195 1.089692 + 35 H 6.490501 5.103088 4.683435 3.391636 2.157549 + 36 H 7.571311 6.247293 5.297022 3.826106 3.395776 + 37 C 7.149682 6.100991 4.782551 3.675157 4.248012 + 38 H 4.452193 4.745276 3.995800 4.906967 6.264655 + 39 H 4.399674 4.713265 4.001782 4.952586 6.291599 + 40 H 4.030860 4.789080 4.482383 5.719140 6.987452 + 41 H 7.204533 6.263224 4.898821 3.981783 4.740754 + 42 H 7.221013 6.273796 4.949675 4.011198 4.716422 + 43 H 8.105668 6.983564 5.717810 4.482064 4.790435 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391068 0.000000 + 28 C 2.409699 1.397096 0.000000 + 29 N 2.766989 2.379681 1.343264 0.000000 + 30 C 7.157919 7.100785 5.975380 4.728977 0.000000 + 31 H 7.573285 8.006385 7.243394 5.903009 2.746020 + 32 H 6.488820 7.316721 6.981273 5.761584 4.687266 + 33 H 4.096462 5.097075 5.079488 4.101097 5.337291 + 34 H 2.158242 3.392165 3.847376 3.376284 6.465103 + 35 H 1.092189 2.161151 3.404926 3.859163 8.177188 + 36 H 2.165309 1.091209 2.154164 3.358935 8.082580 + 37 C 3.794813 2.530195 1.491363 2.420414 6.352736 + 38 H 7.194624 6.986143 5.781358 4.636222 1.100437 + 39 H 7.256805 7.098376 5.921599 4.747209 1.101403 + 40 H 8.110172 8.134455 7.044409 5.776781 1.097301 + 41 H 4.459576 3.295381 2.141732 2.682376 5.998374 + 42 H 4.392623 3.216788 2.137093 2.752259 6.151478 + 43 H 4.033822 2.648439 2.152273 3.345473 7.447747 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.507843 0.000000 + 33 H 4.308389 2.494786 0.000000 + 34 H 6.133478 4.586426 2.096192 0.000000 + 35 H 8.396026 7.062499 4.583550 2.495316 0.000000 + 36 H 9.087270 8.391831 6.128672 4.308713 2.507270 + 37 C 8.072350 8.167405 6.459176 5.336914 4.687371 + 38 H 3.549913 5.382031 5.809751 6.739272 8.243062 + 39 H 3.488076 5.314530 5.774580 6.725717 8.292873 + 40 H 2.400365 4.736933 5.865731 7.232995 9.099814 + 41 H 7.929872 8.255229 6.734632 5.804445 5.393289 + 42 H 7.982804 8.251554 6.714526 5.778290 5.303867 + 43 H 9.128641 9.093991 7.229487 5.867394 4.740127 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747403 0.000000 + 38 H 7.908304 5.980408 0.000000 + 39 H 8.038390 6.181609 1.757388 0.000000 + 40 H 9.134286 7.444712 1.794374 1.791708 0.000000 + 41 H 3.579391 1.100662 5.680777 5.652603 7.089738 + 42 H 3.461304 1.101129 5.606539 6.098932 7.213831 + 43 H 2.405972 1.097511 7.070320 7.251461 8.540629 + 41 42 43 + 41 H 0.000000 + 42 H 1.753559 0.000000 + 43 H 1.799907 1.788903 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.51D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.841041 -1.194075 -1.487601 + 2 6 0 0.416229 -2.456195 -1.074990 + 3 6 0 -0.916253 -2.818145 -1.248444 + 4 6 0 -1.839861 -1.946331 -1.836983 + 5 6 0 -1.390401 -0.678742 -2.217738 + 6 6 0 -0.063004 -0.291171 -2.043303 + 7 1 0 1.125047 -3.154226 -0.625185 + 8 1 0 -1.244542 -3.808207 -0.921558 + 9 6 0 -3.258129 -2.370355 -2.075929 + 10 1 0 -3.958251 -1.531567 -1.950368 + 11 1 0 -3.386747 -2.744341 -3.105287 + 12 1 0 -3.557583 -3.176937 -1.391439 + 13 1 0 -2.089188 0.041949 -2.651716 + 14 1 0 0.241096 0.713465 -2.343866 + 15 53 0 2.845310 -0.659210 -1.285138 + 16 35 0 -1.609546 3.023268 -0.916504 + 17 28 0 -0.894351 1.382745 0.516165 + 18 7 0 0.740453 0.832952 1.483303 + 19 6 0 1.868104 1.556466 1.576991 + 20 6 0 2.980455 1.051554 2.255747 + 21 6 0 2.924769 -0.218468 2.817774 + 22 6 0 1.753748 -0.958585 2.703381 + 23 6 0 0.669341 -0.394059 2.034042 + 24 6 0 -0.644169 -1.054316 1.895725 + 25 6 0 -0.924205 -2.334049 2.374650 + 26 6 0 -2.210981 -2.834929 2.222778 + 27 6 0 -3.177594 -2.045196 1.608734 + 28 6 0 -2.835924 -0.772556 1.144484 + 29 7 0 -1.583316 -0.308359 1.285381 + 30 6 0 1.877009 2.893683 0.916197 + 31 1 0 3.884552 1.658258 2.324785 + 32 1 0 3.789348 -0.632523 3.340923 + 33 1 0 1.683549 -1.954922 3.138871 + 34 1 0 -0.150222 -2.930531 2.856924 + 35 1 0 -2.460433 -3.834091 2.586541 + 36 1 0 -4.200576 -2.404213 1.484838 + 37 6 0 -3.829997 0.134143 0.501150 + 38 1 0 1.043010 3.512235 1.280615 + 39 1 0 1.716937 2.779276 -0.167490 + 40 1 0 2.824489 3.420304 1.086555 + 41 1 0 -3.448616 0.502976 -0.463198 + 42 1 0 -3.982090 1.031035 1.121582 + 43 1 0 -4.796325 -0.365253 0.355047 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1740377 0.1345253 0.1200335 + Leave Link 202 at Tue Dec 19 07:33:45 2023, MaxMem= 4718592000 cpu: 0.1 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.9519992671 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0722232529 Hartrees. + Nuclear repulsion after empirical dispersion term = 3606.8797760142 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 07:33:45 2023, MaxMem= 4718592000 cpu: 1.1 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24487 LenP2D= 63706. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.25D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 07:33:46 2023, MaxMem= 4718592000 cpu: 21.7 elap: 0.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 07:33:46 2023, MaxMem= 4718592000 cpu: 1.8 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 -0.001525 -0.000082 -0.004338 Ang= -0.53 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7796 S= 0.5147 + Generating alternative initial guess. + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -5223.55051843144 + Leave Link 401 at Tue Dec 19 07:33:47 2023, MaxMem= 4718592000 cpu: 50.2 elap: 1.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.25950528997 + DIIS: error= 8.58D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.25950528997 IErMin= 1 ErrMin= 8.58D-04 + ErrMax= 8.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 1.66D-03 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.58D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.472 Goal= None Shift= 0.000 + Gap= 0.445 Goal= None Shift= 0.000 + RMSDP=9.99D-05 MaxDP=6.78D-03 OVMax= 4.85D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 9.99D-05 CP: 1.00D+00 + E= -5223.25999735218 Delta-E= -0.000492062218 Rises=F Damp=F + DIIS: error= 2.69D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.25999735218 IErMin= 2 ErrMin= 2.69D-04 + ErrMax= 2.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 1.66D-03 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 + Coeff-Com: 0.107D+00 0.893D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.107D+00 0.893D+00 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=3.29D-05 MaxDP=1.83D-03 DE=-4.92D-04 OVMax= 3.51D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.27D-05 CP: 1.00D+00 1.03D+00 + E= -5223.25996569252 Delta-E= 0.000031659658 Rises=F Damp=F + DIIS: error= 3.16D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -5223.25999735218 IErMin= 2 ErrMin= 2.69D-04 + ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-04 BMatP= 1.52D-04 + IDIUse=3 WtCom= 3.60D-01 WtEn= 6.40D-01 + Coeff-Com: 0.390D-02 0.623D+00 0.373D+00 + Coeff-En: 0.000D+00 0.628D+00 0.372D+00 + Coeff: 0.140D-02 0.626D+00 0.372D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.02D-05 MaxDP=1.47D-03 DE= 3.17D-05 OVMax= 5.33D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.13D-05 CP: 1.00D+00 1.04D+00 4.90D-01 + E= -5223.26001598745 Delta-E= -0.000050294930 Rises=F Damp=F + DIIS: error= 2.89D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.26001598745 IErMin= 2 ErrMin= 2.69D-04 + ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 1.52D-04 + IDIUse=3 WtCom= 3.70D-01 WtEn= 6.30D-01 + EnCoef did 5 forward-backward iterations + Coeff-Com: -0.161D-01 0.409D+00 0.339D+00 0.268D+00 + Coeff-En: 0.000D+00 0.223D+00 0.222D+00 0.555D+00 + Coeff: -0.598D-02 0.292D+00 0.266D+00 0.448D+00 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.44D-05 MaxDP=1.44D-03 DE=-5.03D-05 OVMax= 4.88D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.80D-06 CP: 1.00D+00 1.05D+00 4.52D-01 -6.68D-02 + E= -5223.26001450529 Delta-E= 0.000001482163 Rises=F Damp=F + DIIS: error= 3.00D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin= -5223.26001598745 IErMin= 2 ErrMin= 2.69D-04 + ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-04 BMatP= 1.52D-04 + IDIUse=3 WtCom= 3.66D-01 WtEn= 6.34D-01 + Coeff-Com: -0.105D-01 0.149D+00 0.114D+00 0.422D+00 0.326D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.511D+00 0.489D+00 + Coeff: -0.386D-02 0.545D-01 0.417D-01 0.478D+00 0.429D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.57D-06 MaxDP=7.58D-04 DE= 1.48D-06 OVMax= 2.56D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.64D-06 CP: 1.00D+00 1.05D+00 4.58D-01 3.93D-01 3.81D-01 + E= -5223.26003717192 Delta-E= -0.000022666629 Rises=F Damp=F + DIIS: error= 2.26D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26003717192 IErMin= 6 ErrMin= 2.26D-05 + ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 1.52D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.373D-02 0.271D-01 0.159D-01 0.272D+00 0.256D+00 0.433D+00 + Coeff: -0.373D-02 0.271D-01 0.159D-01 0.272D+00 0.256D+00 0.433D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.59D-06 MaxDP=8.84D-05 DE=-2.27D-05 OVMax= 1.72D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 8.20D-07 CP: 1.00D+00 1.05D+00 4.55D-01 4.35D-01 4.57D-01 + CP: 5.72D-01 + E= -5223.26003758595 Delta-E= -0.000000414033 Rises=F Damp=F + DIIS: error= 8.68D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26003758595 IErMin= 7 ErrMin= 8.68D-06 + ErrMax= 8.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-08 BMatP= 1.63D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.989D-03-0.704D-03-0.263D-02 0.110D+00 0.111D+00 0.249D+00 + Coeff-Com: 0.534D+00 + Coeff: -0.989D-03-0.704D-03-0.263D-02 0.110D+00 0.111D+00 0.249D+00 + Coeff: 0.534D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.67D-07 MaxDP=5.86D-05 DE=-4.14D-07 OVMax= 1.91D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.04D-07 CP: 1.00D+00 1.05D+00 4.58D-01 4.36D-01 4.66D-01 + CP: 6.48D-01 9.27D-01 + E= -5223.26003764197 Delta-E= -0.000000056018 Rises=F Damp=F + DIIS: error= 8.18D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.26003764197 IErMin= 8 ErrMin= 8.18D-06 + ErrMax= 8.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 8.71D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.514D-03-0.774D-02-0.571D-02-0.179D-01-0.129D-01 0.514D-02 + Coeff-Com: 0.233D+00 0.806D+00 + Coeff: 0.514D-03-0.774D-02-0.571D-02-0.179D-01-0.129D-01 0.514D-02 + Coeff: 0.233D+00 0.806D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.66D-07 MaxDP=8.60D-05 DE=-5.60D-08 OVMax= 2.85D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.90D-07 CP: 1.00D+00 1.05D+00 4.59D-01 4.41D-01 4.73D-01 + CP: 6.93D-01 1.25D+00 1.51D+00 + E= -5223.26003769706 Delta-E= -0.000000055092 Rises=F Damp=F + DIIS: error= 7.18D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26003769706 IErMin= 9 ErrMin= 7.18D-06 + ErrMax= 7.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 2.85D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.820D-03-0.516D-02-0.297D-02-0.623D-01-0.586D-01-0.108D+00 + Coeff-Com: -0.957D-01 0.495D+00 0.837D+00 + Coeff: 0.820D-03-0.516D-02-0.297D-02-0.623D-01-0.586D-01-0.108D+00 + Coeff: -0.957D-01 0.495D+00 0.837D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.41D-07 MaxDP=1.06D-04 DE=-5.51D-08 OVMax= 3.50D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.70D-07 CP: 1.00D+00 1.05D+00 4.59D-01 4.45D-01 4.82D-01 + CP: 7.44D-01 1.58D+00 2.46D+00 1.43D+00 + E= -5223.26003775470 Delta-E= -0.000000057638 Rises=F Damp=F + DIIS: error= 6.11D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26003775470 IErMin=10 ErrMin= 6.11D-06 + ErrMax= 6.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 2.17D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.201D-03 0.779D-02 0.723D-02-0.632D-01-0.666D-01-0.181D+00 + Coeff-Com: -0.558D+00-0.733D+00 0.938D+00 0.165D+01 + Coeff: 0.201D-03 0.779D-02 0.723D-02-0.632D-01-0.666D-01-0.181D+00 + Coeff: -0.558D+00-0.733D+00 0.938D+00 0.165D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.54D-06 MaxDP=3.13D-04 DE=-5.76D-08 OVMax= 1.04D-03 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 8.21D-07 CP: 1.00D+00 1.05D+00 4.59D-01 4.50D-01 5.06D-01 + CP: 9.00D-01 2.57D+00 3.00D+00 3.00D+00 2.54D+00 + E= -5223.26003786477 Delta-E= -0.000000110067 Rises=F Damp=F + DIIS: error= 2.78D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26003786477 IErMin=11 ErrMin= 2.78D-06 + ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-09 BMatP= 1.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.194D-03 0.688D-02 0.550D-02-0.132D-01-0.176D-01-0.667D-01 + Coeff-Com: -0.307D+00-0.679D+00 0.249D+00 0.106D+01 0.766D+00 + Coeff: -0.194D-03 0.688D-02 0.550D-02-0.132D-01-0.176D-01-0.667D-01 + Coeff: -0.307D+00-0.679D+00 0.249D+00 0.106D+01 0.766D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.28D-07 MaxDP=1.48D-04 DE=-1.10D-07 OVMax= 4.93D-04 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 2.56D-07 CP: 1.00D+00 1.05D+00 4.59D-01 4.54D-01 5.15D-01 + CP: 9.61D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.65D+00 + E= -5223.26003788814 Delta-E= -0.000000023370 Rises=F Damp=F + DIIS: error= 1.26D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.26003788814 IErMin=12 ErrMin= 1.26D-06 + ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 6.30D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.182D-03 0.165D-02 0.937D-03 0.125D-01 0.103D-01 0.160D-01 + Coeff-Com: -0.102D-01-0.166D+00-0.144D+00 0.644D-01 0.501D+00 0.714D+00 + Coeff: -0.182D-03 0.165D-02 0.937D-03 0.125D-01 0.103D-01 0.160D-01 + Coeff: -0.102D-01-0.166D+00-0.144D+00 0.644D-01 0.501D+00 0.714D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.29D-07 MaxDP=6.62D-05 DE=-2.34D-08 OVMax= 2.22D-04 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.83D-07 CP: 1.00D+00 1.05D+00 4.59D-01 4.54D-01 5.19D-01 + CP: 9.83D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.95D+00 1.38D+00 + E= -5223.26003789351 Delta-E= -0.000000005375 Rises=F Damp=F + DIIS: error= 7.57D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.26003789351 IErMin=13 ErrMin= 7.57D-07 + ErrMax= 7.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-10 BMatP= 2.42D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.518D-04-0.926D-03-0.104D-02 0.112D-01 0.106D-01 0.274D-01 + Coeff-Com: 0.777D-01 0.813D-01-0.142D+00-0.241D+00 0.551D-01 0.378D+00 + Coeff-Com: 0.745D+00 + Coeff: -0.518D-04-0.926D-03-0.104D-02 0.112D-01 0.106D-01 0.274D-01 + Coeff: 0.777D-01 0.813D-01-0.142D+00-0.241D+00 0.551D-01 0.378D+00 + Coeff: 0.745D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.41D-07 MaxDP=2.50D-05 DE=-5.38D-09 OVMax= 8.35D-05 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 6.22D-08 CP: 1.00D+00 1.05D+00 4.59D-01 4.54D-01 5.19D-01 + CP: 9.89D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.05D+00 1.63D+00 1.37D+00 + E= -5223.26003789488 Delta-E= -0.000000001362 Rises=F Damp=F + DIIS: error= 5.62D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.26003789488 IErMin=14 ErrMin= 5.62D-07 + ErrMax= 5.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-10 BMatP= 8.24D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.488D-04-0.110D-02-0.897D-03 0.308D-03 0.635D-03 0.659D-02 + Coeff-Com: 0.424D-01 0.947D-01-0.174D-01-0.123D+00-0.173D+00-0.998D-01 + Coeff-Com: 0.367D+00 0.904D+00 + Coeff: 0.488D-04-0.110D-02-0.897D-03 0.308D-03 0.635D-03 0.659D-02 + Coeff: 0.424D-01 0.947D-01-0.174D-01-0.123D+00-0.173D+00-0.998D-01 + Coeff: 0.367D+00 0.904D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.03D-07 MaxDP=1.44D-05 DE=-1.36D-09 OVMax= 4.71D-05 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 4.35D-08 CP: 1.00D+00 1.05D+00 4.59D-01 4.54D-01 5.20D-01 + CP: 9.91D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.10D+00 1.80D+00 1.64D+00 1.80D+00 + E= -5223.26003789566 Delta-E= -0.000000000780 Rises=F Damp=F + DIIS: error= 4.32D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.26003789566 IErMin=15 ErrMin= 4.32D-07 + ErrMax= 4.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.559D-04-0.306D-03-0.171D-03-0.487D-02-0.457D-02-0.821D-02 + Coeff-Com: -0.741D-02 0.245D-01 0.509D-01 0.280D-01-0.129D+00-0.228D+00 + Coeff-Com: -0.917D-01 0.576D+00 0.795D+00 + Coeff: 0.559D-04-0.306D-03-0.171D-03-0.487D-02-0.457D-02-0.821D-02 + Coeff: -0.741D-02 0.245D-01 0.509D-01 0.280D-01-0.129D+00-0.228D+00 + Coeff: -0.917D-01 0.576D+00 0.795D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.12D-08 MaxDP=8.71D-06 DE=-7.80D-10 OVMax= 3.08D-05 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 2.25D-08 CP: 1.00D+00 1.05D+00 4.59D-01 4.54D-01 5.20D-01 + CP: 9.91D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.13D+00 1.90D+00 1.81D+00 2.52D+00 1.55D+00 + E= -5223.26003789604 Delta-E= -0.000000000380 Rises=F Damp=F + DIIS: error= 3.36D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -5223.26003789604 IErMin=16 ErrMin= 3.36D-07 + ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-11 BMatP= 1.75D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.790D-05 0.382D-03 0.334D-03-0.289D-02-0.296D-02-0.789D-02 + Coeff-Com: -0.266D-01-0.379D-01 0.382D-01 0.797D-01 0.206D-01-0.773D-01 + Coeff-Com: -0.223D+00-0.106D+00 0.470D+00 0.875D+00 + Coeff: 0.790D-05 0.382D-03 0.334D-03-0.289D-02-0.296D-02-0.789D-02 + Coeff: -0.266D-01-0.379D-01 0.382D-01 0.797D-01 0.206D-01-0.773D-01 + Coeff: -0.223D+00-0.106D+00 0.470D+00 0.875D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.77D-08 MaxDP=5.57D-06 DE=-3.80D-10 OVMax= 2.35D-05 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 1.78D-08 CP: 1.00D+00 1.05D+00 4.59D-01 4.53D-01 5.21D-01 + CP: 9.90D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.14D+00 1.95D+00 1.90D+00 2.99D+00 2.07D+00 + CP: 1.38D+00 + E= -5223.26003789616 Delta-E= -0.000000000127 Rises=F Damp=F + DIIS: error= 2.74D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -5223.26003789616 IErMin=17 ErrMin= 2.74D-07 + ErrMax= 2.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-11 BMatP= 7.97D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.286D-04 0.403D-03 0.284D-03 0.127D-02 0.952D-03 0.255D-03 + Coeff-Com: -0.116D-01-0.362D-01-0.759D-02 0.264D-01 0.898D-01 0.100D+00 + Coeff-Com: -0.563D-01-0.394D+00-0.210D+00 0.470D+00 0.103D+01 + Coeff: -0.286D-04 0.403D-03 0.284D-03 0.127D-02 0.952D-03 0.255D-03 + Coeff: -0.116D-01-0.362D-01-0.759D-02 0.264D-01 0.898D-01 0.100D+00 + Coeff: -0.563D-01-0.394D+00-0.210D+00 0.470D+00 0.103D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.93D-08 MaxDP=4.32D-06 DE=-1.27D-10 OVMax= 2.26D-05 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 2.17D-08 CP: 1.00D+00 1.05D+00 4.59D-01 4.53D-01 5.21D-01 + CP: 9.91D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.15D+00 1.98D+00 1.95D+00 3.00D+00 2.44D+00 + CP: 2.16D+00 1.97D+00 + E= -5223.26003789639 Delta-E= -0.000000000229 Rises=F Damp=F + DIIS: error= 1.97D-07 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -5223.26003789639 IErMin=18 ErrMin= 1.97D-07 + ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 4.42D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.166D-04-0.112D-03-0.124D-03 0.260D-02 0.248D-02 0.563D-02 + Coeff-Com: 0.147D-01 0.117D-01-0.315D-01-0.457D-01 0.202D-01 0.103D+00 + Coeff-Com: 0.148D+00-0.832D-01-0.436D+00-0.452D+00 0.409D+00 0.133D+01 + Coeff: -0.166D-04-0.112D-03-0.124D-03 0.260D-02 0.248D-02 0.563D-02 + Coeff: 0.147D-01 0.117D-01-0.315D-01-0.457D-01 0.202D-01 0.103D+00 + Coeff: 0.148D+00-0.832D-01-0.436D+00-0.452D+00 0.409D+00 0.133D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.36D-08 MaxDP=4.59D-06 DE=-2.29D-10 OVMax= 2.75D-05 + + Cycle 19 Pass 1 IDiag 1: + RMSU= 1.34D-08 CP: 1.00D+00 1.05D+00 4.59D-01 4.53D-01 5.21D-01 + CP: 9.91D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.15D+00 2.00D+00 1.99D+00 3.00D+00 2.80D+00 + CP: 2.98D+00 3.00D+00 1.85D+00 + E= -5223.26003789651 Delta-E= -0.000000000113 Rises=F Damp=F + DIIS: error= 1.26D-07 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -5223.26003789651 IErMin=19 ErrMin= 1.26D-07 + ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 2.22D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-05-0.261D-03-0.211D-03 0.110D-02 0.120D-02 0.347D-02 + Coeff-Com: 0.143D-01 0.210D-01-0.171D-01-0.370D-01-0.258D-01 0.193D-01 + Coeff-Com: 0.117D+00 0.136D+00-0.178D+00-0.514D+00-0.258D+00 0.827D+00 + Coeff-Com: 0.891D+00 + Coeff: 0.257D-05-0.261D-03-0.211D-03 0.110D-02 0.120D-02 0.347D-02 + Coeff: 0.143D-01 0.210D-01-0.171D-01-0.370D-01-0.258D-01 0.193D-01 + Coeff: 0.117D+00 0.136D+00-0.178D+00-0.514D+00-0.258D+00 0.827D+00 + Coeff: 0.891D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.04D-08 MaxDP=3.25D-06 DE=-1.13D-10 OVMax= 1.94D-05 + + Cycle 20 Pass 1 IDiag 1: + RMSU= 1.69D-08 CP: 1.00D+00 1.05D+00 4.59D-01 4.53D-01 5.21D-01 + CP: 9.91D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.15D+00 2.01D+00 2.02D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 3.00D+00 2.46D+00 2.38D+00 + E= -5223.26003789656 Delta-E= -0.000000000055 Rises=F Damp=F + DIIS: error= 6.31D-08 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.26003789656 IErMin=20 ErrMin= 6.31D-08 + ErrMax= 6.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-12 BMatP= 1.20D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.914D-05-0.805D-04-0.396D-04-0.742D-03-0.571D-03-0.967D-03 + Coeff-Com: 0.488D-03 0.579D-02 0.593D-02 0.195D-02-0.228D-01-0.401D-01 + Coeff-Com: -0.941D-02 0.115D+00 0.117D+00-0.575D-01-0.357D+00-0.211D+00 + Coeff-Com: 0.512D+00 0.941D+00 + Coeff: 0.914D-05-0.805D-04-0.396D-04-0.742D-03-0.571D-03-0.967D-03 + Coeff: 0.488D-03 0.579D-02 0.593D-02 0.195D-02-0.228D-01-0.401D-01 + Coeff: -0.941D-02 0.115D+00 0.117D+00-0.575D-01-0.357D+00-0.211D+00 + Coeff: 0.512D+00 0.941D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.07D-08 MaxDP=2.19D-06 DE=-5.46D-11 OVMax= 1.31D-05 + + Cycle 21 Pass 1 IDiag 1: + Restarting incremental Fock formation. + E= -5223.26003789651 Delta-E= 0.000000000047 Rises=F Damp=F + DIIS: error= 3.49D-08 at cycle 21 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -5223.26003789656 IErMin=20 ErrMin= 3.49D-08 + ErrMax= 3.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-12 BMatP= 5.73D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.743D-04 0.784D-04-0.665D-03-0.603D-03-0.157D-02-0.511D-02 + Coeff-Com: -0.567D-02 0.865D-02 0.144D-01 0.671D-03-0.237D-01-0.469D-01 + Coeff-Com: -0.293D-02 0.116D+00 0.171D+00-0.781D-01-0.427D+00-0.679D-01 + Coeff-Com: 0.508D+00 0.842D+00 + Coeff: 0.743D-04 0.784D-04-0.665D-03-0.603D-03-0.157D-02-0.511D-02 + Coeff: -0.567D-02 0.865D-02 0.144D-01 0.671D-03-0.237D-01-0.469D-01 + Coeff: -0.293D-02 0.116D+00 0.171D+00-0.781D-01-0.427D+00-0.679D-01 + Coeff: 0.508D+00 0.842D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.09D-08 MaxDP=1.10D-06 DE= 4.73D-11 OVMax= 6.58D-06 + + Cycle 22 Pass 1 IDiag 1: + RMSU= 1.09D-08 CP: 1.00D+00 + E= -5223.26003789660 Delta-E= -0.000000000087 Rises=F Damp=F + DIIS: error= 1.78D-08 at cycle 22 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.26003789660 IErMin=20 ErrMin= 1.78D-08 + ErrMax= 1.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-13 BMatP= 2.12D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.385D-05 0.582D-05 0.144D-04 0.415D-04-0.667D-03-0.967D-03 + Coeff-Com: 0.272D-03 0.350D-04 0.454D-02 0.548D-02-0.537D-02-0.338D-01 + Coeff-Com: -0.922D-02 0.676D-01 0.962D-01-0.677D-01-0.216D+00-0.163D+00 + Coeff-Com: 0.380D+00 0.943D+00 + Coeff: -0.385D-05 0.582D-05 0.144D-04 0.415D-04-0.667D-03-0.967D-03 + Coeff: 0.272D-03 0.350D-04 0.454D-02 0.548D-02-0.537D-02-0.338D-01 + Coeff: -0.922D-02 0.676D-01 0.962D-01-0.677D-01-0.216D+00-0.163D+00 + Coeff: 0.380D+00 0.943D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.24D-09 MaxDP=5.87D-07 DE=-8.73D-11 OVMax= 3.54D-06 + + SCF Done: E(UPBE1PBE) = -5223.26003790 A.U. after 22 cycles + NFock= 22 Conv=0.62D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7797 S= 0.5147 + = 0.00000000000 + KE= 5.024897104031D+03 PE=-1.955680631477D+04 EE= 5.701769396828D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7797, after 0.7504 + Leave Link 502 at Tue Dec 19 07:35:50 2023, MaxMem= 4718592000 cpu: 4386.7 elap: 122.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24487 LenP2D= 63706. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 07:35:51 2023, MaxMem= 4718592000 cpu: 28.4 elap: 0.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 07:35:51 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 07:36:06 2023, MaxMem= 4718592000 cpu: 524.5 elap: 14.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 4.56369722D-01-2.78585887D+00 2.02401057D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000741973 -0.000045045 -0.000193208 + 2 6 -0.000489566 0.000938791 -0.000892298 + 3 6 0.000939234 -0.000219463 0.000261938 + 4 6 0.000152167 0.000665652 -0.000637323 + 5 6 -0.000207878 -0.000861153 0.000921878 + 6 6 -0.000605684 -0.001241779 0.001282054 + 7 1 0.000400070 -0.000187477 0.000238238 + 8 1 0.000279856 0.000131028 -0.000097895 + 9 6 0.000042230 -0.000338621 0.000498003 + 10 1 -0.000025562 0.000073052 -0.000173964 + 11 1 0.000163992 0.000107423 -0.000110264 + 12 1 0.000121238 -0.000069439 0.000039824 + 13 1 -0.000377583 0.000328589 -0.000230988 + 14 1 0.000477624 0.000652176 -0.000688109 + 15 53 -0.000026044 0.000235006 -0.000271446 + 16 35 -0.000093315 -0.000086632 0.000151397 + 17 28 0.000163762 0.000161404 -0.000132164 + 18 7 -0.000033452 0.000070862 0.000385021 + 19 6 -0.000157356 -0.000236885 -0.000115130 + 20 6 -0.000041412 -0.000188992 0.000118092 + 21 6 0.000045647 0.000123270 -0.000076552 + 22 6 -0.000039619 0.000156884 -0.000071213 + 23 6 -0.000078500 -0.000090572 -0.000049468 + 24 6 -0.000056509 -0.000067777 -0.000017600 + 25 6 0.000067702 0.000044779 -0.000042098 + 26 6 0.000027446 0.000016241 0.000003283 + 27 6 -0.000088713 -0.000105984 -0.000067931 + 28 6 0.000146686 0.000059048 0.000037060 + 29 7 0.000020906 -0.000097573 0.000000836 + 30 6 0.000248369 0.000026756 0.000044739 + 31 1 0.000024003 0.000156190 -0.000100407 + 32 1 -0.000048155 -0.000035400 0.000053379 + 33 1 0.000005464 -0.000020437 -0.000031122 + 34 1 -0.000028841 -0.000045086 0.000016587 + 35 1 -0.000007533 -0.000011061 -0.000008672 + 36 1 0.000009027 0.000011974 0.000003790 + 37 6 -0.000068259 -0.000123740 -0.000005635 + 38 1 -0.000048229 0.000010552 0.000047918 + 39 1 -0.000021546 0.000050021 -0.000080518 + 40 1 -0.000050776 -0.000014698 -0.000014162 + 41 1 0.000015099 0.000018538 0.000020209 + 42 1 -0.000000876 0.000066058 0.000014118 + 43 1 -0.000013142 -0.000016482 -0.000030197 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001282054 RMS 0.000313379 + Leave Link 716 at Tue Dec 19 07:36:06 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001055473 RMS 0.000182978 + Search for a local minimum. + Step number 2 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 + DE= -9.28D-04 DEPred=-9.68D-04 R= 9.59D-01 + TightC=F SS= 1.41D+00 RLast= 8.64D-02 DXNew= 3.3636D-01 2.5927D-01 + Trust test= 9.59D-01 RLast= 8.64D-02 DXMaxT set to 2.59D-01 + ITU= 1 0 + Eigenvalues --- 0.00772 0.00823 0.00875 0.00875 0.00932 + Eigenvalues --- 0.01511 0.01684 0.01719 0.01764 0.01789 + Eigenvalues --- 0.01998 0.02022 0.02022 0.02057 0.02068 + Eigenvalues --- 0.02083 0.02095 0.02108 0.02110 0.02163 + Eigenvalues --- 0.02166 0.02184 0.02191 0.02196 0.02199 + Eigenvalues --- 0.02221 0.02222 0.02265 0.02277 0.02361 + Eigenvalues --- 0.02367 0.02398 0.04911 0.04974 0.07103 + Eigenvalues --- 0.07161 0.07183 0.07259 0.07513 0.07522 + Eigenvalues --- 0.08156 0.09869 0.13549 0.13749 0.14050 + Eigenvalues --- 0.15085 0.15240 0.15912 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16034 0.16747 0.19649 0.21203 0.21957 + Eigenvalues --- 0.22096 0.22102 0.22651 0.23280 0.23530 + Eigenvalues --- 0.23637 0.24817 0.24875 0.24910 0.24961 + Eigenvalues --- 0.24998 0.24999 0.32405 0.33254 0.33260 + Eigenvalues --- 0.33273 0.33366 0.33461 0.33517 0.33542 + Eigenvalues --- 0.33621 0.33695 0.33747 0.33878 0.33950 + Eigenvalues --- 0.34117 0.34564 0.34567 0.34685 0.34737 + Eigenvalues --- 0.34805 0.34923 0.35340 0.35511 0.38691 + Eigenvalues --- 0.40251 0.41450 0.42138 0.42337 0.43592 + Eigenvalues --- 0.44209 0.44956 0.45528 0.45949 0.46186 + Eigenvalues --- 0.46327 0.47133 0.47149 0.48502 0.49649 + Eigenvalues --- 0.52891 0.55123 0.55201 + RFO step: Lambda=-4.67487564D-05 EMin= 7.71991195D-03 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01246527 RMS(Int)= 0.00002113 + Iteration 2 RMS(Cart)= 0.00003386 RMS(Int)= 0.00000145 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 + ITry= 1 IFail=0 DXMaxC= 5.56D-02 DCOld= 1.00D+10 DXMaxT= 2.59D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63457 0.00082 0.00000 0.00135 0.00135 2.63592 + R2 2.63299 0.00075 0.00000 0.00130 0.00130 2.63430 + R3 3.93869 0.00019 0.00000 0.00217 0.00217 3.94086 + R4 6.98603 -0.00020 0.00000 -0.00453 -0.00453 6.98150 + R5 2.62978 0.00089 0.00000 0.00176 0.00176 2.63154 + R6 2.06318 -0.00018 0.00000 -0.00024 -0.00024 2.06294 + R7 2.64527 0.00039 0.00000 0.00064 0.00064 2.64591 + R8 2.06564 0.00031 0.00000 0.00059 0.00059 2.06624 + R9 2.64141 0.00106 0.00000 0.00194 0.00194 2.64335 + R10 2.83357 0.00045 0.00000 0.00137 0.00137 2.83494 + R11 2.63386 0.00020 0.00000 0.00023 0.00023 2.63409 + R12 2.06667 -0.00027 0.00000 -0.00038 -0.00038 2.06629 + R13 2.06327 -0.00072 0.00000 -0.00066 -0.00066 2.06261 + R14 2.07827 -0.00017 0.00000 -0.00050 -0.00050 2.07777 + R15 2.08383 -0.00000 0.00000 -0.00006 -0.00006 2.08378 + R16 2.07765 0.00007 0.00000 0.00036 0.00036 2.07800 + R17 8.74176 0.00022 0.00000 0.00964 0.00964 8.75141 + R18 4.33211 0.00017 0.00000 0.00120 0.00120 4.33332 + R19 3.73679 -0.00015 0.00000 -0.00136 -0.00136 3.73543 + R20 3.74443 -0.00008 0.00000 -0.00083 -0.00083 3.74360 + R21 2.53804 0.00004 0.00000 0.00004 0.00004 2.53809 + R22 2.54512 -0.00001 0.00000 -0.00001 -0.00001 2.54511 + R23 2.64087 0.00004 0.00000 0.00006 0.00006 2.64093 + R24 2.81872 -0.00014 0.00000 -0.00043 -0.00043 2.81829 + R25 2.62660 0.00003 0.00000 0.00008 0.00008 2.62668 + R26 2.06166 0.00006 0.00000 0.00013 0.00013 2.06179 + R27 2.62675 -0.00000 0.00000 0.00001 0.00001 2.62676 + R28 2.06372 -0.00006 0.00000 -0.00010 -0.00010 2.06361 + R29 2.63388 0.00018 0.00000 0.00032 0.00032 2.63420 + R30 2.05908 0.00000 0.00000 -0.00001 -0.00001 2.05907 + R31 2.79039 0.00012 0.00000 0.00051 0.00051 2.79090 + R32 2.63582 0.00004 0.00000 0.00010 0.00010 2.63592 + R33 2.54305 0.00002 0.00000 0.00007 0.00007 2.54312 + R34 2.62511 0.00004 0.00000 0.00010 0.00010 2.62521 + R35 2.05922 -0.00005 0.00000 -0.00011 -0.00011 2.05911 + R36 2.62874 0.00005 0.00000 0.00011 0.00011 2.62885 + R37 2.06394 -0.00001 0.00000 -0.00002 -0.00002 2.06391 + R38 2.64013 -0.00007 0.00000 -0.00015 -0.00015 2.63998 + R39 2.06209 0.00000 0.00000 0.00001 0.00001 2.06210 + R40 2.53840 0.00000 0.00000 -0.00001 -0.00001 2.53839 + R41 2.81827 0.00005 0.00000 0.00014 0.00014 2.81841 + R42 2.07952 0.00005 0.00000 0.00003 0.00003 2.07956 + R43 2.08135 -0.00002 0.00000 -0.00005 -0.00005 2.08130 + R44 2.07360 0.00004 0.00000 0.00007 0.00007 2.07367 + R45 2.07995 -0.00003 0.00000 -0.00008 -0.00008 2.07986 + R46 2.08083 0.00004 0.00000 0.00006 0.00006 2.08090 + R47 2.07400 -0.00001 0.00000 -0.00004 -0.00004 2.07395 + A1 2.10248 0.00003 0.00000 0.00039 0.00039 2.10286 + A2 2.09045 -0.00011 0.00000 -0.00152 -0.00152 2.08894 + A3 1.90452 -0.00005 0.00000 -0.00214 -0.00214 1.90239 + A4 2.09023 0.00008 0.00000 0.00113 0.00113 2.09136 + A5 1.00024 -0.00011 0.00000 -0.00196 -0.00196 0.99828 + A6 2.08327 -0.00007 0.00000 -0.00038 -0.00038 2.08289 + A7 2.09775 0.00051 0.00000 0.00321 0.00321 2.10096 + A8 2.10215 -0.00045 0.00000 -0.00282 -0.00282 2.09933 + A9 2.12021 -0.00023 0.00000 -0.00083 -0.00083 2.11938 + A10 2.07816 0.00003 0.00000 -0.00016 -0.00016 2.07800 + A11 2.08481 0.00020 0.00000 0.00099 0.00099 2.08580 + A12 2.05688 0.00040 0.00000 0.00171 0.00171 2.05858 + A13 2.11176 -0.00006 0.00000 -0.00017 -0.00017 2.11158 + A14 2.11435 -0.00034 0.00000 -0.00152 -0.00152 2.11283 + A15 2.12271 -0.00031 0.00000 -0.00153 -0.00153 2.12118 + A16 2.09468 0.00064 0.00000 0.00392 0.00392 2.09860 + A17 2.06570 -0.00033 0.00000 -0.00241 -0.00241 2.06328 + A18 2.08020 0.00017 0.00000 0.00070 0.00070 2.08090 + A19 2.12392 -0.00089 0.00000 -0.00574 -0.00574 2.11818 + A20 2.07907 0.00071 0.00000 0.00504 0.00504 2.08410 + A21 1.94794 -0.00012 0.00000 -0.00050 -0.00050 1.94743 + A22 1.93369 -0.00001 0.00000 -0.00009 -0.00009 1.93360 + A23 1.94536 0.00017 0.00000 0.00088 0.00088 1.94624 + A24 1.86606 0.00011 0.00000 0.00095 0.00095 1.86701 + A25 1.89132 -0.00001 0.00000 0.00013 0.00013 1.89145 + A26 1.87610 -0.00015 0.00000 -0.00139 -0.00139 1.87471 + A27 1.88233 0.00017 0.00000 0.00171 0.00170 1.88404 + A28 1.24845 -0.00002 0.00000 -0.00024 -0.00023 1.24822 + A29 1.34770 -0.00026 0.00000 -0.00297 -0.00297 1.34473 + A30 1.90153 0.00017 0.00000 0.00021 0.00021 1.90174 + A31 0.92652 -0.00005 0.00000 0.00106 0.00106 0.92758 + A32 1.62635 -0.00022 0.00000 -0.00179 -0.00179 1.62456 + A33 2.43803 -0.00002 0.00000 -0.00032 -0.00033 2.43771 + A34 2.41116 -0.00005 0.00000 -0.00043 -0.00043 2.41073 + A35 1.43064 0.00006 0.00000 0.00069 0.00069 1.43133 + A36 2.18765 -0.00007 0.00000 -0.00014 -0.00015 2.18750 + A37 1.99286 0.00004 0.00000 -0.00017 -0.00017 1.99269 + A38 2.10202 0.00003 0.00000 0.00024 0.00023 2.10225 + A39 2.10313 -0.00003 0.00000 -0.00023 -0.00023 2.10290 + A40 2.04548 -0.00000 0.00000 0.00004 0.00004 2.04551 + A41 2.13450 0.00003 0.00000 0.00020 0.00020 2.13471 + A42 2.08821 0.00004 0.00000 0.00014 0.00014 2.08835 + A43 2.08223 0.00016 0.00000 0.00112 0.00112 2.08335 + A44 2.11267 -0.00020 0.00000 -0.00126 -0.00126 2.11141 + A45 2.07944 -0.00000 0.00000 0.00001 0.00001 2.07944 + A46 2.10414 -0.00005 0.00000 -0.00032 -0.00032 2.10382 + A47 2.09960 0.00005 0.00000 0.00031 0.00031 2.09992 + A48 2.07067 -0.00002 0.00000 -0.00006 -0.00006 2.07061 + A49 2.10395 0.00001 0.00000 0.00007 0.00007 2.10402 + A50 2.10850 0.00001 0.00000 -0.00000 -0.00000 2.10850 + A51 2.12268 -0.00001 0.00000 -0.00010 -0.00011 2.12258 + A52 1.99987 -0.00007 0.00000 -0.00018 -0.00018 1.99969 + A53 2.16032 0.00008 0.00000 0.00032 0.00032 2.16064 + A54 2.16118 0.00004 0.00000 0.00016 0.00016 2.16134 + A55 1.99920 0.00002 0.00000 0.00014 0.00014 1.99933 + A56 2.12257 -0.00006 0.00000 -0.00027 -0.00027 2.12230 + A57 2.07060 -0.00001 0.00000 -0.00001 -0.00001 2.07059 + A58 2.10782 -0.00002 0.00000 -0.00015 -0.00015 2.10767 + A59 2.10476 0.00003 0.00000 0.00016 0.00016 2.10492 + A60 2.07970 0.00001 0.00000 0.00009 0.00009 2.07980 + A61 2.10019 -0.00001 0.00000 -0.00005 -0.00005 2.10013 + A62 2.10328 -0.00001 0.00000 -0.00004 -0.00004 2.10324 + A63 2.08735 0.00000 0.00000 -0.00002 -0.00002 2.08734 + A64 2.11152 -0.00001 0.00000 -0.00008 -0.00008 2.11144 + A65 2.08431 0.00001 0.00000 0.00009 0.00009 2.08440 + A66 2.10364 -0.00002 0.00000 -0.00014 -0.00014 2.10350 + A67 2.13429 0.00011 0.00000 0.00047 0.00047 2.13476 + A68 2.04510 -0.00009 0.00000 -0.00030 -0.00030 2.04480 + A69 1.98942 -0.00005 0.00000 -0.00066 -0.00066 1.98876 + A70 2.18763 -0.00003 0.00000 0.00009 0.00009 2.18771 + A71 2.10226 0.00008 0.00000 0.00033 0.00033 2.10259 + A72 1.93124 0.00007 0.00000 0.00057 0.00057 1.93181 + A73 1.91973 -0.00005 0.00000 -0.00037 -0.00037 1.91936 + A74 1.94618 0.00002 0.00000 0.00010 0.00010 1.94627 + A75 1.84842 0.00004 0.00000 0.00055 0.00055 1.84897 + A76 1.91052 -0.00004 0.00000 -0.00023 -0.00023 1.91029 + A77 1.90509 -0.00004 0.00000 -0.00062 -0.00062 1.90447 + A78 1.92913 0.00002 0.00000 0.00017 0.00017 1.92931 + A79 1.92220 -0.00008 0.00000 -0.00058 -0.00058 1.92161 + A80 1.94729 0.00001 0.00000 0.00007 0.00007 1.94737 + A81 1.84272 0.00003 0.00000 0.00019 0.00019 1.84291 + A82 1.91870 -0.00001 0.00000 -0.00004 -0.00004 1.91866 + A83 1.90077 0.00003 0.00000 0.00019 0.00019 1.90096 + D1 0.02303 0.00003 0.00000 -0.00172 -0.00172 0.02131 + D2 -3.12417 0.00007 0.00000 0.00086 0.00087 -3.12330 + D3 -3.11045 -0.00012 0.00000 -0.00241 -0.00241 -3.11285 + D4 0.02554 -0.00007 0.00000 0.00017 0.00018 0.02572 + D5 1.11665 -0.00012 0.00000 -0.00499 -0.00500 1.11166 + D6 -2.03055 -0.00008 0.00000 -0.00241 -0.00241 -2.03296 + D7 -0.03217 -0.00002 0.00000 0.00200 0.00200 -0.03017 + D8 3.10707 -0.00005 0.00000 0.00026 0.00027 3.10734 + D9 3.10130 0.00012 0.00000 0.00268 0.00268 3.10398 + D10 -0.04264 0.00010 0.00000 0.00094 0.00094 -0.04169 + D11 -1.67712 0.00012 0.00000 0.00609 0.00609 -1.67103 + D12 1.46212 0.00010 0.00000 0.00435 0.00436 1.46648 + D13 -2.35840 -0.00005 0.00000 -0.00356 -0.00357 -2.36196 + D14 1.52529 -0.00001 0.00000 -0.00295 -0.00295 1.52234 + D15 0.02982 -0.00016 0.00000 -0.00468 -0.00468 0.02513 + D16 -0.35957 0.00000 0.00000 -0.00210 -0.00210 -0.36166 + D17 -2.75906 0.00005 0.00000 -0.00148 -0.00148 -2.76055 + D18 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RMS Displacement 0.012466 0.001200 NO + Predicted change in Energy=-2.340135D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 07:36:06 2023, MaxMem= 4718592000 cpu: 6.6 elap: 0.3 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.526968 -0.999762 -2.162323 + 2 6 0 0.818237 -0.679940 -2.346149 + 3 6 0 1.788663 -1.371491 -1.625574 + 4 6 0 1.444370 -2.388398 -0.726795 + 5 6 0 0.086472 -2.670951 -0.545361 + 6 6 0 -0.901503 -1.983561 -1.248471 + 7 1 0 1.108439 0.102613 -3.049795 + 8 1 0 2.841562 -1.115009 -1.771014 + 9 6 0 2.500813 -3.168367 -0.001449 + 10 1 0 2.172174 -3.451824 1.008785 + 11 1 0 2.734839 -4.102931 -0.537862 + 12 1 0 3.435769 -2.596186 0.086032 + 13 1 0 -0.226027 -3.434860 0.171848 + 14 1 0 -1.951324 -2.223197 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-2.134132 2.320316 + 42 1 0 0.521200 -1.004672 3.658554 + 43 1 0 1.990292 -1.908486 3.183652 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394868 0.000000 + 3 C 2.405915 1.392550 0.000000 + 4 C 2.806283 2.435812 1.400158 0.000000 + 5 C 2.404942 2.782525 2.398523 1.398800 0.000000 + 6 C 1.394009 2.421122 2.784570 2.437038 1.393902 + 7 H 2.162729 1.091661 2.159651 3.422618 3.874180 + 8 H 3.393141 2.148001 1.093405 2.159644 3.393185 + 9 C 4.305772 3.810636 2.524619 1.500183 2.524342 + 10 H 4.832587 4.557638 3.378567 2.161668 2.715747 + 11 H 4.786221 4.319737 3.088548 2.154212 3.010725 + 12 H 4.827728 4.054501 2.672533 2.160911 3.409111 + 13 H 3.386535 3.875613 3.398116 2.166302 1.093435 + 14 H 2.172182 3.417635 3.875742 3.417006 2.151400 + 15 I 2.085414 3.029182 4.338765 4.891212 4.339906 + 16 Br 4.912055 5.844934 5.889944 5.054173 3.924690 + 17 Ni 3.694450 4.353146 4.547026 4.170796 3.447355 + 18 N 3.595290 4.173532 4.840399 5.026331 4.519779 + 19 C 4.242405 5.019374 5.896428 6.126509 5.470419 + 20 C 4.859663 5.469405 6.505196 6.986978 6.482048 + 21 C 4.878238 5.135584 6.156268 6.868280 6.638988 + 22 C 4.289335 4.267370 5.102886 5.857171 5.834993 + 23 C 3.608926 3.728310 4.361148 4.848778 4.719656 + 24 C 3.686888 3.435807 3.591081 3.993507 4.178210 + 25 C 4.381494 3.680012 3.622448 4.295601 4.881329 + 26 C 5.059423 4.208892 3.667193 4.134604 4.977594 + 27 C 5.128869 4.484190 3.691460 3.658845 4.411232 + 28 C 4.531542 4.269192 3.663359 3.323563 3.636801 + 29 N 3.780529 3.754881 3.608091 3.509384 3.507835 + 30 C 4.853969 5.889818 6.710612 6.686269 5.761039 + 31 H 5.650966 6.361516 7.466360 7.933712 7.338254 + 32 H 5.682416 5.841191 6.915772 7.748276 7.590541 + 33 H 4.755289 4.414490 5.153247 6.078128 6.293617 + 34 H 4.766269 3.976325 4.145699 5.055185 5.667505 + 35 H 5.851607 4.829281 4.217830 4.811067 5.819431 + 36 H 5.960894 5.259712 4.260634 4.062437 4.930271 + 37 C 5.240738 5.209575 4.485741 3.684030 3.721141 + 38 H 5.462701 6.443283 7.084709 6.904266 5.968133 + 39 H 4.278600 5.469968 6.277191 6.141307 5.078250 + 40 H 5.644968 6.707074 7.634895 7.680943 6.739971 + 41 H 4.721374 4.903411 4.243243 3.222432 2.935372 + 42 H 5.914498 6.020809 5.446377 4.690226 4.542948 + 43 H 5.978446 5.784612 4.843312 3.977429 4.255752 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411269 0.000000 + 8 H 3.877882 2.474187 0.000000 + 9 C 3.812424 4.682993 2.731986 0.000000 + 10 H 4.086378 5.498875 3.692705 1.099511 0.000000 + 11 H 4.268451 5.161548 3.234151 1.102687 1.769929 + 12 H 4.579098 4.746936 2.448590 1.099630 1.783328 + 13 H 2.140057 4.967243 4.308889 2.745306 2.540102 + 14 H 1.091485 4.323246 4.969006 4.675151 4.778579 + 15 I 3.030511 3.104293 5.175849 6.389973 6.891664 + 16 Br 3.826571 6.764086 6.839122 5.749194 5.216172 + 17 Ni 3.164193 5.093457 5.387768 5.119447 4.877119 + 18 N 3.783387 4.523478 5.579034 6.221149 6.264808 + 19 C 4.497257 5.250760 6.676296 7.404774 7.463263 + 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4.015118 5.982195 7.258639 7.404146 7.337396 + 40 H 5.649261 7.004093 8.528516 8.964150 8.917683 + 41 H 3.811102 5.857059 4.858652 3.280228 2.549742 + 42 H 5.202038 6.824432 5.905630 4.689996 3.966805 + 43 H 5.292620 6.608937 5.089497 3.463062 2.673017 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.775057 0.000000 + 13 H 3.117167 3.757590 0.000000 + 14 H 5.077093 5.522382 2.446915 0.000000 + 15 I 6.822517 6.883685 5.169020 3.125398 0.000000 + 16 Br 6.417097 6.503474 3.471845 3.290285 5.797074 + 17 Ni 6.016121 5.592098 3.625170 3.148105 4.631045 + 18 N 7.119391 6.521365 5.059048 3.858337 3.791178 + 19 C 8.238195 7.769108 5.974770 4.325055 3.756757 + 20 C 9.137893 8.579643 7.117343 5.360767 3.942097 + 21 C 9.002282 8.255658 7.413524 5.886863 4.132204 + 22 C 7.940031 7.039918 6.653627 5.521381 4.148045 + 23 C 6.935872 6.085078 5.439843 4.529918 3.980693 + 24 C 5.918975 4.843886 4.876254 4.669277 4.737344 + 25 C 5.982267 4.630531 5.658801 5.724582 5.508530 + 26 C 5.405959 3.817982 5.636484 6.267839 6.519180 + 27 C 4.716670 3.167803 4.840637 5.897380 6.818154 + 28 C 4.677185 3.521254 3.928561 4.875437 6.178586 + 29 N 5.306220 4.356673 3.963519 4.182499 5.133905 + 30 C 8.693081 8.451936 6.039064 4.248844 4.298489 + 31 H 10.079564 9.605362 7.933165 5.995359 4.422146 + 32 H 9.861015 9.083003 8.411658 6.830159 4.725825 + 33 H 8.058657 7.008869 7.180029 6.257793 4.752963 + 34 H 6.748431 5.413801 6.532524 6.349229 5.585951 + 35 H 5.812557 4.123041 6.501616 7.215507 7.284493 + 36 H 4.613092 2.978331 5.221730 6.628991 7.762054 + 37 C 4.600436 3.783011 3.577796 4.995648 6.955622 + 38 H 8.822661 8.525785 6.095321 4.648279 5.226072 + 39 H 8.073959 8.039480 5.299178 3.344687 3.794321 + 40 H 9.699909 9.492796 7.029488 5.076488 4.727976 + 41 H 4.167771 3.775805 2.595107 4.142578 6.452828 + 42 H 5.666508 4.877555 4.315238 5.473484 7.438678 + 43 H 4.384017 3.486773 4.038917 5.807787 7.817959 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.293093 0.000000 + 18 N 4.009565 1.976706 0.000000 + 19 C 4.522749 2.963480 1.343097 0.000000 + 20 C 5.916893 4.259457 2.379399 1.397517 0.000000 + 21 C 6.708728 4.737059 2.767196 2.409823 1.389982 + 22 C 6.345640 4.156030 2.392762 2.758370 2.397096 + 23 C 5.057095 2.810979 1.346815 2.334797 2.735043 + 24 C 5.045995 2.810654 2.376859 3.637509 4.207744 + 25 C 6.323818 4.154605 3.687385 4.855347 5.170142 + 26 C 6.672232 4.735477 4.765787 6.028798 6.485909 + 27 C 5.874702 4.260413 4.863416 6.199836 6.923850 + 28 C 4.489531 2.967786 3.935111 5.267198 6.196644 + 29 N 3.993452 1.981027 2.596742 3.934168 4.860271 + 30 C 3.939751 3.181044 2.420591 1.491377 2.530864 + 31 H 6.523543 5.117148 3.358214 2.153824 1.091052 + 32 H 7.786474 5.828233 3.859208 3.404999 2.160359 + 33 H 7.215920 4.965654 3.376841 3.847744 3.391351 + 34 H 7.197192 4.962350 4.104198 5.084282 5.101730 + 35 H 7.745674 5.825889 5.765928 6.987223 7.320903 + 36 H 6.474840 5.119035 5.907315 7.247903 8.007246 + 37 C 3.909280 3.189890 4.726578 5.970503 7.092358 + 38 H 3.476176 2.977401 2.703667 2.143503 3.280713 + 39 H 3.419254 3.040120 2.733025 2.135245 3.232396 + 40 H 4.880231 4.277970 3.345825 2.151432 2.646340 + 41 H 3.147683 2.870027 4.628134 5.787681 6.998782 + 42 H 3.713345 3.169486 4.742570 5.894180 7.056545 + 43 H 4.820434 4.277855 5.775963 7.042504 8.130078 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390022 0.000000 + 23 C 2.394269 1.393956 0.000000 + 24 C 3.780208 2.532688 1.476879 0.000000 + 25 C 4.415349 3.029407 2.533957 1.394866 0.000000 + 26 C 5.795538 4.413612 3.780604 2.394334 1.389203 + 27 C 6.484599 5.167940 4.208361 2.735614 2.397625 + 28 C 6.025002 4.851574 3.636618 2.334248 2.758079 + 29 N 4.762723 3.684262 2.375716 1.345759 2.392461 + 30 C 3.794636 4.248424 3.676480 4.785558 6.107647 + 31 H 2.164130 3.395451 3.825606 5.296847 6.250885 + 32 H 1.092018 2.158027 3.391245 4.682863 5.104954 + 33 H 2.158516 1.089614 2.164761 2.789008 2.744996 + 34 H 4.101399 2.746376 2.789933 2.165103 1.089634 + 35 H 6.491735 5.104202 4.683851 3.391688 2.157556 + 36 H 7.572320 6.248327 5.297549 3.826325 3.395896 + 37 C 7.149896 6.101462 4.782708 3.675243 4.248216 + 38 H 4.452850 4.746069 3.996188 4.907572 6.266024 + 39 H 4.398894 4.712539 4.001481 4.952065 6.290304 + 40 H 4.031052 4.789255 4.482446 5.719265 6.987823 + 41 H 7.202587 6.262154 4.897293 3.980950 4.740596 + 42 H 7.222413 6.274852 4.950785 4.011543 4.716294 + 43 H 8.106126 6.984322 5.718093 4.482322 4.790960 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391127 0.000000 + 28 C 2.409673 1.397018 0.000000 + 29 N 2.766758 2.379513 1.343260 0.000000 + 30 C 7.157868 7.100727 5.975332 4.728980 0.000000 + 31 H 7.574107 8.007312 7.244253 5.903744 2.747303 + 32 H 6.490354 7.318032 6.982139 5.762154 4.687039 + 33 H 4.097843 5.098370 5.080485 4.101744 5.337261 + 34 H 2.158339 3.392315 3.847456 3.376118 6.465081 + 35 H 1.092177 2.161171 3.404865 3.858917 8.177149 + 36 H 2.165320 1.091216 2.154158 3.358847 8.082586 + 37 C 3.795084 2.530521 1.491439 2.420256 6.352140 + 38 H 7.196124 6.987285 5.781735 4.636374 1.100455 + 39 H 7.255234 7.097332 5.921591 4.747592 1.101378 + 40 H 8.110485 8.134670 7.044500 5.776896 1.097339 + 41 H 4.459945 3.296026 2.141889 2.681234 5.993374 + 42 H 4.392180 3.216301 2.136764 2.752729 6.155099 + 43 H 4.034508 2.649119 2.152376 3.345309 7.446786 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506410 0.000000 + 33 H 4.307867 2.495118 0.000000 + 34 H 6.134026 4.588103 2.097632 0.000000 + 35 H 8.396897 7.064317 4.585049 2.495437 0.000000 + 36 H 9.088294 8.393209 6.129984 4.308827 2.507216 + 37 C 8.072818 8.167759 6.459922 5.337057 4.687696 + 38 H 3.551646 5.382494 5.810776 6.740888 8.244935 + 39 H 3.488399 5.313428 5.773550 6.723896 8.290824 + 40 H 2.401903 4.736847 5.865915 7.233402 9.100208 + 41 H 7.927090 8.253586 6.734387 5.804078 5.393851 + 42 H 7.985923 8.252744 6.715182 5.778203 5.303362 + 43 H 9.129102 9.094708 7.230671 5.867900 4.740947 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.748006 0.000000 + 38 H 7.909630 5.979740 0.000000 + 39 H 8.037308 6.181711 1.757749 0.000000 + 40 H 9.134564 7.444139 1.794275 1.791323 0.000000 + 41 H 3.580764 1.100617 5.674727 5.648773 7.084700 + 42 H 3.460742 1.101162 5.610166 6.104139 7.217365 + 43 H 2.407111 1.097489 7.069779 7.250437 8.539753 + 41 42 43 + 41 H 0.000000 + 42 H 1.753678 0.000000 + 43 H 1.799823 1.789034 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 4.98D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.843018 -1.188124 -1.486492 + 2 6 0 0.419893 -2.451071 -1.072265 + 3 6 0 -0.914581 -2.812347 -1.239166 + 4 6 0 -1.840007 -1.938719 -1.822949 + 5 6 0 -1.392327 -0.670301 -2.206796 + 6 6 0 -0.063419 -0.284562 -2.038949 + 7 1 0 1.127783 -3.150971 -0.624207 + 8 1 0 -1.241939 -3.802340 -0.910099 + 9 6 0 -3.261059 -2.360486 -2.053761 + 10 1 0 -3.957601 -1.518451 -1.932398 + 11 1 0 -3.394077 -2.742992 -3.079389 + 12 1 0 -3.561389 -3.161131 -1.362417 + 13 1 0 -2.090529 0.053576 -2.635883 + 14 1 0 0.245482 0.718481 -2.338656 + 15 53 0 2.849404 -0.654845 -1.289046 + 16 35 0 -1.612303 3.026746 -0.908090 + 17 28 0 -0.896602 1.380888 0.519215 + 18 7 0 0.737056 0.830700 1.486593 + 19 6 0 1.863444 1.555733 1.584011 + 20 6 0 2.975488 1.050310 2.262950 + 21 6 0 2.921437 -0.222105 2.819805 + 22 6 0 1.752562 -0.964655 2.699341 + 23 6 0 0.667858 -0.399317 2.030816 + 24 6 0 -0.643651 -1.062537 1.885034 + 25 6 0 -0.920808 -2.346908 2.353251 + 26 6 0 -2.205339 -2.851123 2.193144 + 27 6 0 -3.172902 -2.059954 1.582318 + 28 6 0 -2.834538 -0.782250 1.129942 + 29 7 0 -1.583780 -0.315240 1.277767 + 30 6 0 1.870809 2.895199 0.928282 + 31 1 0 3.878799 1.657724 2.336937 + 32 1 0 3.785979 -0.636030 3.343004 + 33 1 0 1.684208 -1.963594 3.129115 + 34 1 0 -0.145998 -2.944633 2.832518 + 35 1 0 -2.452236 -3.854215 2.547683 + 36 1 0 -4.194186 -2.421691 1.452410 + 37 6 0 -3.829287 0.126333 0.490145 + 38 1 0 1.034652 3.510927 1.292591 + 39 1 0 1.714421 2.783970 -0.156247 + 40 1 0 2.816701 3.423428 1.102685 + 41 1 0 -3.445023 0.505595 -0.468949 + 42 1 0 -3.987544 1.016696 1.118450 + 43 1 0 -4.792917 -0.375478 0.334952 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1743840 0.1347343 0.1199203 + Leave Link 202 at Tue Dec 19 07:36:06 2023, MaxMem= 4718592000 cpu: 0.3 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3609.1899517493 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0724668465 Hartrees. + Nuclear repulsion after empirical dispersion term = 3609.1174849028 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 07:36:06 2023, MaxMem= 4718592000 cpu: 0.8 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24490 LenP2D= 63748. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.25D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 07:36:07 2023, MaxMem= 4718592000 cpu: 21.9 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 07:36:07 2023, MaxMem= 4718592000 cpu: 2.0 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999999 -0.001529 0.000156 -0.000516 Ang= -0.19 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7797 S= 0.5147 + Generating alternative initial guess. + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -5223.55002429093 + Leave Link 401 at Tue Dec 19 07:36:09 2023, MaxMem= 4718592000 cpu: 50.8 elap: 1.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.25984654761 + DIIS: error= 5.18D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.25984654761 IErMin= 1 ErrMin= 5.18D-04 + ErrMax= 5.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-04 BMatP= 4.61D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.18D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.471 Goal= None Shift= 0.000 + Gap= 0.445 Goal= None Shift= 0.000 + RMSDP=3.93D-05 MaxDP=1.56D-03 OVMax= 2.54D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.93D-05 CP: 1.00D+00 + E= -5223.26004355932 Delta-E= -0.000197011715 Rises=F Damp=F + DIIS: error= 7.22D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.26004355932 IErMin= 2 ErrMin= 7.22D-05 + ErrMax= 7.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 4.61D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.536D-01 0.105D+01 + Coeff: -0.536D-01 0.105D+01 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=8.46D-06 MaxDP=5.09D-04 DE=-1.97D-04 OVMax= 1.70D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 8.05D-06 CP: 1.00D+00 1.07D+00 + E= -5223.26003841957 Delta-E= 0.000005139755 Rises=F Damp=F + DIIS: error= 1.73D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -5223.26004355932 IErMin= 2 ErrMin= 7.22D-05 + ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-05 BMatP= 1.12D-05 + IDIUse=3 WtCom= 4.32D-01 WtEn= 5.68D-01 + Coeff-Com: -0.582D-01 0.819D+00 0.239D+00 + Coeff-En: 0.000D+00 0.716D+00 0.284D+00 + Coeff: -0.252D-01 0.761D+00 0.265D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.11D-06 MaxDP=6.17D-04 DE= 5.14D-06 OVMax= 2.05D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.81D-06 CP: 1.00D+00 1.08D+00 4.10D-01 + E= -5223.26004671059 Delta-E= -0.000008291025 Rises=F Damp=F + DIIS: error= 7.50D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.26004671059 IErMin= 2 ErrMin= 7.22D-05 + ErrMax= 7.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 1.12D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.338D-01 0.400D+00 0.245D+00 0.389D+00 + Coeff: -0.338D-01 0.400D+00 0.245D+00 0.389D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.61D-06 MaxDP=2.05D-04 DE=-8.29D-06 OVMax= 7.72D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.05D-06 CP: 1.00D+00 1.08D+00 4.57D-01 5.94D-01 + E= -5223.26004810691 Delta-E= -0.000001396316 Rises=F Damp=F + DIIS: error= 1.14D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.26004810691 IErMin= 5 ErrMin= 1.14D-05 + ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-07 BMatP= 1.12D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.666D-02 0.419D-01 0.979D-01 0.281D+00 0.586D+00 + Coeff: -0.666D-02 0.419D-01 0.979D-01 0.281D+00 0.586D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=5.82D-05 DE=-1.40D-06 OVMax= 1.72D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 7.28D-07 CP: 1.00D+00 1.09D+00 5.09D-01 6.83D-01 6.98D-01 + E= -5223.26004827125 Delta-E= -0.000000164338 Rises=F Damp=F + DIIS: error= 7.56D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26004827125 IErMin= 6 ErrMin= 7.56D-06 + ErrMax= 7.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 7.73D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.591D-03-0.306D-01 0.282D-01 0.127D+00 0.365D+00 0.510D+00 + Coeff: 0.591D-03-0.306D-01 0.282D-01 0.127D+00 0.365D+00 0.510D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.53D-07 MaxDP=2.70D-05 DE=-1.64D-07 OVMax= 9.09D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.28D-07 CP: 1.00D+00 1.09D+00 5.08D-01 7.09D-01 7.43D-01 + CP: 6.14D-01 + E= -5223.26004830356 Delta-E= -0.000000032313 Rises=F Damp=F + DIIS: error= 3.80D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26004830356 IErMin= 7 ErrMin= 3.80D-06 + ErrMax= 3.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 1.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.989D-03-0.215D-01 0.637D-02 0.406D-01 0.145D+00 0.279D+00 + Coeff-Com: 0.550D+00 + Coeff: 0.989D-03-0.215D-01 0.637D-02 0.406D-01 0.145D+00 0.279D+00 + Coeff: 0.550D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.86D-07 MaxDP=1.61D-05 DE=-3.23D-08 OVMax= 7.97D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.63D-07 CP: 1.00D+00 1.09D+00 5.13D-01 7.12D-01 7.53D-01 + CP: 7.15D-01 1.03D+00 + E= -5223.26004831268 Delta-E= -0.000000009113 Rises=F Damp=F + DIIS: error= 3.43D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.26004831268 IErMin= 8 ErrMin= 3.43D-06 + ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-09 BMatP= 1.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.203D-03 0.206D-02-0.718D-02-0.280D-01-0.658D-01-0.725D-01 + Coeff-Com: 0.174D+00 0.998D+00 + Coeff: 0.203D-03 0.206D-02-0.718D-02-0.280D-01-0.658D-01-0.725D-01 + Coeff: 0.174D+00 0.998D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.43D-07 MaxDP=2.91D-05 DE=-9.11D-09 OVMax= 1.40D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.09D-07 CP: 1.00D+00 1.09D+00 5.13D-01 7.20D-01 7.68D-01 + CP: 8.19D-01 1.51D+00 1.74D+00 + E= -5223.26004832392 Delta-E= -0.000000011241 Rises=F Damp=F + DIIS: error= 2.76D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26004832392 IErMin= 9 ErrMin= 2.76D-06 + ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-09 BMatP= 4.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.623D-03 0.198D-01-0.117D-01-0.591D-01-0.181D+00-0.299D+00 + Coeff-Com: -0.313D+00 0.826D+00 0.102D+01 + Coeff: -0.623D-03 0.198D-01-0.117D-01-0.591D-01-0.181D+00-0.299D+00 + Coeff: -0.313D+00 0.826D+00 0.102D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.70D-07 MaxDP=4.44D-05 DE=-1.12D-08 OVMax= 2.15D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 8.68D-08 CP: 1.00D+00 1.09D+00 5.15D-01 7.21D-01 7.90D-01 + CP: 9.68D-01 2.28D+00 3.00D+00 1.42D+00 + E= -5223.26004833702 Delta-E= -0.000000013104 Rises=F Damp=F + DIIS: error= 1.75D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26004833702 IErMin=10 ErrMin= 1.75D-06 + ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 3.73D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.798D-03 0.169D-01-0.419D-02-0.254D-01-0.111D+00-0.209D+00 + Coeff-Com: -0.453D+00-0.222D+00 0.910D+00 0.110D+01 + Coeff: -0.798D-03 0.169D-01-0.419D-02-0.254D-01-0.111D+00-0.209D+00 + Coeff: -0.453D+00-0.222D+00 0.910D+00 0.110D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.87D-07 MaxDP=5.91D-05 DE=-1.31D-08 OVMax= 2.84D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.92D-07 CP: 1.00D+00 1.09D+00 5.15D-01 7.34D-01 8.03D-01 + CP: 1.18D+00 3.00D+00 3.00D+00 2.73D+00 2.20D+00 + E= -5223.26004834634 Delta-E= -0.000000009324 Rises=F Damp=F + DIIS: error= 5.36D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26004834634 IErMin=11 ErrMin= 5.36D-07 + ErrMax= 5.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-10 BMatP= 2.25D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.269D-03 0.386D-02 0.100D-02 0.164D-02-0.115D-01-0.349D-01 + Coeff-Com: -0.167D+00-0.357D+00 0.226D+00 0.622D+00 0.717D+00 + Coeff: -0.269D-03 0.386D-02 0.100D-02 0.164D-02-0.115D-01-0.349D-01 + Coeff: -0.167D+00-0.357D+00 0.226D+00 0.622D+00 0.717D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.65D-07 MaxDP=1.92D-05 DE=-9.32D-09 OVMax= 9.09D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 8.82D-08 CP: 1.00D+00 1.09D+00 5.15D-01 7.35D-01 8.11D-01 + CP: 1.24D+00 3.00D+00 3.00D+00 3.00D+00 2.80D+00 + CP: 1.38D+00 + E= -5223.26004834748 Delta-E= -0.000000001135 Rises=F Damp=F + DIIS: error= 2.99D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.26004834748 IErMin=12 ErrMin= 2.99D-07 + ErrMax= 2.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 5.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.158D-04-0.146D-02 0.152D-02 0.627D-02 0.181D-01 0.246D-01 + Coeff-Com: 0.287D-03-0.157D+00-0.680D-01 0.108D+00 0.445D+00 0.622D+00 + Coeff: 0.158D-04-0.146D-02 0.152D-02 0.627D-02 0.181D-01 0.246D-01 + Coeff: 0.287D-03-0.157D+00-0.680D-01 0.108D+00 0.445D+00 0.622D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.97D-08 MaxDP=4.97D-06 DE=-1.14D-09 OVMax= 2.26D-05 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 2.46D-08 CP: 1.00D+00 1.09D+00 5.15D-01 7.36D-01 8.13D-01 + CP: 1.26D+00 3.00D+00 3.00D+00 3.00D+00 2.99D+00 + CP: 1.50D+00 1.18D+00 + E= -5223.26004834762 Delta-E= -0.000000000140 Rises=F Damp=F + DIIS: error= 2.66D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.26004834762 IErMin=13 ErrMin= 2.66D-07 + ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-11 BMatP= 1.75D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.468D-04-0.113D-02 0.439D-03 0.194D-02 0.856D-02 0.143D-01 + Coeff-Com: 0.255D-01-0.458D-02-0.579D-01-0.600D-01 0.655D-01 0.247D+00 + Coeff-Com: 0.760D+00 + Coeff: 0.468D-04-0.113D-02 0.439D-03 0.194D-02 0.856D-02 0.143D-01 + Coeff: 0.255D-01-0.458D-02-0.579D-01-0.600D-01 0.655D-01 0.247D+00 + Coeff: 0.760D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.87D-08 MaxDP=3.57D-06 DE=-1.40D-10 OVMax= 1.02D-05 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 1.40D-08 CP: 1.00D+00 1.09D+00 5.15D-01 7.36D-01 8.13D-01 + CP: 1.26D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.52D+00 1.26D+00 1.29D+00 + E= -5223.26004834770 Delta-E= -0.000000000082 Rises=F Damp=F + DIIS: error= 2.35D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.26004834770 IErMin=14 ErrMin= 2.35D-07 + ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-11 BMatP= 4.00D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.184D-05 0.648D-03-0.781D-03-0.354D-02-0.912D-02-0.118D-01 + Coeff-Com: 0.709D-02 0.982D-01 0.257D-01-0.836D-01-0.263D+00-0.328D+00 + Coeff-Com: 0.188D+00 0.138D+01 + Coeff: 0.184D-05 0.648D-03-0.781D-03-0.354D-02-0.912D-02-0.118D-01 + Coeff: 0.709D-02 0.982D-01 0.257D-01-0.836D-01-0.263D+00-0.328D+00 + Coeff: 0.188D+00 0.138D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.11D-08 MaxDP=6.96D-06 DE=-8.19D-11 OVMax= 1.77D-05 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 1.21D-08 CP: 1.00D+00 1.09D+00 5.15D-01 7.36D-01 8.13D-01 + CP: 1.26D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.54D+00 1.33D+00 1.91D+00 2.59D+00 + E= -5223.26004834784 Delta-E= -0.000000000136 Rises=F Damp=F + DIIS: error= 1.85D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.26004834784 IErMin=15 ErrMin= 1.85D-07 + ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-11 BMatP= 2.54D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.370D-04 0.127D-02-0.748D-03-0.352D-02-0.121D-01-0.186D-01 + Coeff-Com: -0.186D-01 0.559D-01 0.642D-01 0.114D-01-0.207D+00-0.401D+00 + Coeff-Com: -0.522D+00 0.863D+00 0.119D+01 + Coeff: -0.370D-04 0.127D-02-0.748D-03-0.352D-02-0.121D-01-0.186D-01 + Coeff: -0.186D-01 0.559D-01 0.642D-01 0.114D-01-0.207D+00-0.401D+00 + Coeff: -0.522D+00 0.863D+00 0.119D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.69D-08 MaxDP=8.56D-06 DE=-1.36D-10 OVMax= 2.12D-05 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 2.39D-08 CP: 1.00D+00 1.09D+00 5.15D-01 7.37D-01 8.14D-01 + CP: 1.27D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.56D+00 1.40D+00 2.60D+00 3.00D+00 1.95D+00 + E= -5223.26004834791 Delta-E= -0.000000000067 Rises=F Damp=F + DIIS: error= 1.19D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -5223.26004834791 IErMin=16 ErrMin= 1.19D-07 + ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-12 BMatP= 1.65D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.223D-04 0.326D-03 0.668D-04 0.274D-03-0.131D-02-0.380D-02 + Coeff-Com: -0.174D-01-0.295D-01 0.241D-01 0.624D-01 0.398D-01-0.359D-01 + Coeff-Com: -0.421D+00-0.319D+00 0.687D+00 0.101D+01 + Coeff: -0.223D-04 0.326D-03 0.668D-04 0.274D-03-0.131D-02-0.380D-02 + Coeff: -0.174D-01-0.295D-01 0.241D-01 0.624D-01 0.398D-01-0.359D-01 + Coeff: -0.421D+00-0.319D+00 0.687D+00 0.101D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.79D-08 MaxDP=6.55D-06 DE=-6.73D-11 OVMax= 1.62D-05 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 6.99D-09 CP: 1.00D+00 1.09D+00 5.15D-01 7.37D-01 8.13D-01 + CP: 1.27D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.58D+00 1.46D+00 3.00D+00 3.00D+00 2.87D+00 + CP: 1.87D+00 + E= -5223.26004834797 Delta-E= -0.000000000062 Rises=F Damp=F + DIIS: error= 6.83D-08 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -5223.26004834797 IErMin=17 ErrMin= 6.83D-08 + ErrMax= 6.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-12 BMatP= 8.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.575D-05-0.514D-03 0.495D-03 0.224D-02 0.630D-02 0.812D-02 + Coeff-Com: -0.191D-02-0.537D-01-0.196D-01 0.363D-01 0.151D+00 0.212D+00 + Coeff-Com: 0.120D-01-0.729D+00-0.205D+00 0.690D+00 0.891D+00 + Coeff: 0.575D-05-0.514D-03 0.495D-03 0.224D-02 0.630D-02 0.812D-02 + Coeff: -0.191D-02-0.537D-01-0.196D-01 0.363D-01 0.151D+00 0.212D+00 + Coeff: 0.120D-01-0.729D+00-0.205D+00 0.690D+00 0.891D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.88D-08 MaxDP=4.38D-06 DE=-6.18D-11 OVMax= 1.10D-05 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 9.53D-09 CP: 1.00D+00 1.09D+00 5.15D-01 7.37D-01 8.14D-01 + CP: 1.27D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.58D+00 1.48D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.47D+00 1.70D+00 + E= -5223.26004834804 Delta-E= -0.000000000069 Rises=F Damp=F + DIIS: error= 3.01D-08 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -5223.26004834804 IErMin=18 ErrMin= 3.01D-08 + ErrMax= 3.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-13 BMatP= 3.94D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D-04-0.366D-03 0.223D-03 0.102D-02 0.362D-02 0.537D-02 + Coeff-Com: 0.484D-02-0.172D-01-0.171D-01-0.357D-02 0.621D-01 0.117D+00 + Coeff-Com: 0.139D+00-0.256D+00-0.316D+00 0.979D-02 0.431D+00 0.836D+00 + Coeff: 0.105D-04-0.366D-03 0.223D-03 0.102D-02 0.362D-02 0.537D-02 + Coeff: 0.484D-02-0.172D-01-0.171D-01-0.357D-02 0.621D-01 0.117D+00 + Coeff: 0.139D+00-0.256D+00-0.316D+00 0.979D-02 0.431D+00 0.836D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.26D-09 MaxDP=1.63D-06 DE=-6.91D-11 OVMax= 4.20D-06 + + Cycle 19 Pass 1 IDiag 1: + RMSU= 2.10D-09 CP: 1.00D+00 1.09D+00 5.15D-01 7.37D-01 8.14D-01 + CP: 1.27D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.59D+00 1.49D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.68D+00 2.10D+00 1.38D+00 + E= -5223.26004834796 Delta-E= 0.000000000076 Rises=F Damp=F + DIIS: error= 1.57D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=18 EnMin= -5223.26004834804 IErMin=19 ErrMin= 1.57D-08 + ErrMax= 1.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-13 BMatP= 9.48D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.226D-05-0.123D-04-0.458D-04-0.125D-03-0.197D-03 0.168D-03 + Coeff-Com: 0.233D-02 0.616D-02-0.216D-02-0.983D-02-0.112D-01-0.391D-02 + Coeff-Com: 0.486D-01 0.742D-01-0.630D-01-0.165D+00-0.584D-01 0.304D+00 + Coeff-Com: 0.879D+00 + Coeff: 0.226D-05-0.123D-04-0.458D-04-0.125D-03-0.197D-03 0.168D-03 + Coeff: 0.233D-02 0.616D-02-0.216D-02-0.983D-02-0.112D-01-0.391D-02 + Coeff: 0.486D-01 0.742D-01-0.630D-01-0.165D+00-0.584D-01 0.304D+00 + Coeff: 0.879D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.49D-09 MaxDP=4.37D-07 DE= 7.64D-11 OVMax= 1.19D-06 + + SCF Done: E(UPBE1PBE) = -5223.26004835 A.U. after 19 cycles + NFock= 19 Conv=0.25D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7797 S= 0.5147 + = 0.00000000000 + KE= 5.024884530092D+03 PE=-1.956125819546D+04 EE= 5.703996132119D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7797, after 0.7504 + Leave Link 502 at Tue Dec 19 07:37:53 2023, MaxMem= 4718592000 cpu: 3737.8 elap: 104.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24490 LenP2D= 63748. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 07:37:54 2023, MaxMem= 4718592000 cpu: 29.6 elap: 1.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 07:37:54 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 07:38:09 2023, MaxMem= 4718592000 cpu: 527.7 elap: 14.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 4.62156537D-01-2.79408752D+00 2.01370771D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000001707 0.000042269 -0.000378339 + 2 6 -0.000316246 0.000278390 -0.000114702 + 3 6 0.000057339 -0.000302298 0.000086955 + 4 6 0.000017595 0.000176132 -0.000294805 + 5 6 0.000013850 -0.000168855 0.000218463 + 6 6 -0.000399846 -0.000257169 0.000514152 + 7 1 0.000091362 -0.000123312 0.000070812 + 8 1 0.000041961 0.000002246 -0.000015740 + 9 6 0.000019991 -0.000170253 0.000072279 + 10 1 -0.000004711 -0.000054185 -0.000153045 + 11 1 0.000074717 0.000041408 -0.000094666 + 12 1 -0.000041747 -0.000032018 0.000003477 + 13 1 -0.000027000 0.000126351 -0.000150795 + 14 1 0.000406678 0.000177413 -0.000270426 + 15 53 0.000170266 0.000005484 0.000028273 + 16 35 -0.000045684 -0.000031601 0.000130541 + 17 28 0.000032877 -0.000001475 0.000010748 + 18 7 -0.000003360 -0.000006567 0.000194524 + 19 6 -0.000076401 0.000019014 -0.000033694 + 20 6 -0.000024759 -0.000101185 0.000034309 + 21 6 0.000054459 0.000001229 -0.000045522 + 22 6 0.000001225 0.000045016 0.000017478 + 23 6 0.000016840 -0.000076389 -0.000097078 + 24 6 -0.000045690 -0.000005412 0.000017222 + 25 6 0.000042088 -0.000006445 0.000021837 + 26 6 -0.000032842 0.000040314 0.000049769 + 27 6 -0.000038476 0.000111564 0.000082454 + 28 6 0.000092579 -0.000017377 -0.000088165 + 29 7 -0.000035393 0.000077983 -0.000008398 + 30 6 0.000065617 0.000001215 0.000012057 + 31 1 0.000002925 0.000034342 -0.000031542 + 32 1 -0.000015887 -0.000010850 0.000027183 + 33 1 0.000017958 0.000003040 0.000004943 + 34 1 -0.000007773 0.000002630 0.000003327 + 35 1 0.000001901 -0.000003110 -0.000003811 + 36 1 -0.000001437 0.000020088 0.000007977 + 37 6 -0.000041712 0.000066546 0.000101491 + 38 1 -0.000007317 -0.000015112 0.000020426 + 39 1 -0.000018034 0.000003612 -0.000029787 + 40 1 -0.000021647 0.000005672 -0.000012618 + 41 1 -0.000020464 0.000057260 0.000045965 + 42 1 0.000012830 0.000021992 0.000023923 + 43 1 -0.000010341 0.000022401 0.000022548 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000514152 RMS 0.000116963 + Leave Link 716 at Tue Dec 19 07:38:09 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000741862 RMS 0.000152589 + Search for a local minimum. + Step number 3 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -1.05D-05 DEPred=-2.34D-05 R= 4.47D-01 + Trust test= 4.47D-01 RLast= 3.37D-02 DXMaxT set to 2.59D-01 + ITU= 0 1 0 + Eigenvalues --- 0.00544 0.00836 0.00873 0.00875 0.00947 + Eigenvalues --- 0.01512 0.01679 0.01720 0.01780 0.01896 + Eigenvalues --- 0.01963 0.02005 0.02027 0.02059 0.02069 + Eigenvalues --- 0.02079 0.02090 0.02105 0.02156 0.02166 + Eigenvalues --- 0.02178 0.02190 0.02194 0.02198 0.02206 + Eigenvalues --- 0.02221 0.02233 0.02265 0.02311 0.02330 + Eigenvalues --- 0.02379 0.03180 0.04872 0.06147 0.07056 + Eigenvalues --- 0.07149 0.07180 0.07236 0.07496 0.07524 + Eigenvalues --- 0.09609 0.09990 0.13248 0.13569 0.14003 + Eigenvalues --- 0.14354 0.15294 0.15926 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 + Eigenvalues --- 0.16034 0.17417 0.20351 0.21654 0.21962 + Eigenvalues --- 0.22097 0.22119 0.22833 0.23452 0.23567 + Eigenvalues --- 0.23814 0.24851 0.24879 0.24937 0.24953 + Eigenvalues --- 0.24998 0.25143 0.32316 0.33246 0.33260 + Eigenvalues --- 0.33276 0.33367 0.33461 0.33526 0.33542 + Eigenvalues --- 0.33622 0.33676 0.33735 0.33877 0.33949 + Eigenvalues --- 0.34143 0.34564 0.34566 0.34686 0.34737 + Eigenvalues --- 0.34806 0.34923 0.35341 0.35527 0.39380 + Eigenvalues --- 0.40255 0.41497 0.42140 0.42333 0.43594 + Eigenvalues --- 0.44213 0.44766 0.45440 0.45957 0.46179 + Eigenvalues --- 0.46327 0.47123 0.47149 0.47243 0.49649 + Eigenvalues --- 0.52889 0.55121 0.55202 + RFO step: Lambda=-8.14527889D-05 EMin= 5.43612555D-03 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.02132157 RMS(Int)= 0.00008343 + Iteration 2 RMS(Cart)= 0.00014699 RMS(Int)= 0.00000620 + Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000620 + ITry= 1 IFail=0 DXMaxC= 1.26D-01 DCOld= 1.00D+10 DXMaxT= 2.59D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63592 -0.00011 0.00000 0.00119 0.00119 2.63710 + R2 2.63430 0.00015 0.00000 0.00179 0.00179 2.63609 + R3 3.94086 -0.00014 0.00000 0.00271 0.00272 3.94358 + R4 6.98150 0.00074 0.00000 0.02247 0.02246 7.00396 + R5 2.63154 0.00016 0.00000 0.00271 0.00271 2.63425 + R6 2.06294 -0.00011 0.00000 -0.00001 -0.00001 2.06293 + R7 2.64591 -0.00015 0.00000 0.00026 0.00026 2.64617 + R8 2.06624 0.00004 0.00000 0.00036 0.00036 2.06660 + R9 2.64335 0.00006 0.00000 0.00231 0.00231 2.64566 + R10 2.83494 0.00006 0.00000 0.00230 0.00230 2.83724 + R11 2.63409 -0.00003 0.00000 -0.00002 -0.00002 2.63407 + R12 2.06629 -0.00018 0.00000 -0.00014 -0.00014 2.06616 + R13 2.06261 -0.00047 0.00000 0.00060 0.00060 2.06320 + R14 2.07777 -0.00013 0.00000 -0.00102 -0.00102 2.07675 + R15 2.08378 0.00003 0.00000 -0.00013 -0.00013 2.08364 + R16 2.07800 -0.00005 0.00000 0.00078 0.00078 2.07878 + R17 8.75141 -0.00017 0.00000 0.02559 0.02559 8.77700 + R18 4.33332 0.00009 0.00000 0.00239 0.00239 4.33571 + R19 3.73543 -0.00009 0.00000 -0.00244 -0.00244 3.73299 + R20 3.74360 0.00006 0.00000 -0.00083 -0.00083 3.74277 + R21 2.53809 0.00005 0.00000 0.00010 0.00010 2.53819 + R22 2.54511 -0.00001 0.00000 -0.00008 -0.00008 2.54503 + R23 2.64093 -0.00003 0.00000 0.00000 0.00000 2.64093 + R24 2.81829 -0.00002 0.00000 -0.00072 -0.00072 2.81757 + R25 2.62668 0.00004 0.00000 0.00018 0.00018 2.62686 + R26 2.06179 0.00002 0.00000 0.00013 0.00013 2.06192 + R27 2.62676 -0.00002 0.00000 -0.00003 -0.00003 2.62673 + R28 2.06361 -0.00002 0.00000 -0.00008 -0.00008 2.06353 + R29 2.63420 -0.00000 0.00000 0.00037 0.00037 2.63457 + R30 2.05907 0.00002 0.00000 -0.00002 -0.00002 2.05905 + R31 2.79090 -0.00005 0.00000 0.00052 0.00052 2.79141 + R32 2.63592 0.00001 0.00000 0.00017 0.00017 2.63608 + R33 2.54312 0.00000 0.00000 -0.00001 -0.00001 2.54311 + R34 2.62521 -0.00005 0.00000 0.00011 0.00011 2.62532 + R35 2.05911 -0.00000 0.00000 -0.00012 -0.00012 2.05899 + R36 2.62885 -0.00003 0.00000 0.00014 0.00014 2.62899 + R37 2.06391 0.00000 0.00000 -0.00003 -0.00003 2.06388 + R38 2.63998 -0.00002 0.00000 -0.00024 -0.00024 2.63975 + R39 2.06210 -0.00001 0.00000 0.00002 0.00002 2.06212 + R40 2.53839 -0.00002 0.00000 -0.00003 -0.00003 2.53837 + R41 2.81841 0.00001 0.00000 0.00022 0.00022 2.81863 + R42 2.07956 0.00002 0.00000 -0.00013 -0.00013 2.07943 + R43 2.08130 0.00001 0.00000 -0.00005 -0.00005 2.08125 + R44 2.07367 0.00002 0.00000 0.00007 0.00007 2.07374 + R45 2.07986 -0.00005 0.00000 -0.00021 -0.00021 2.07965 + R46 2.08090 0.00002 0.00000 0.00006 0.00006 2.08095 + R47 2.07395 -0.00001 0.00000 -0.00010 -0.00010 2.07386 + A1 2.10286 0.00004 0.00000 0.00044 0.00044 2.10331 + A2 2.08894 -0.00036 0.00000 -0.00115 -0.00115 2.08778 + A3 1.90239 0.00023 0.00000 0.00002 0.00001 1.90240 + A4 2.09136 0.00032 0.00000 0.00071 0.00071 2.09207 + A5 0.99828 0.00043 0.00000 0.00011 0.00012 0.99840 + A6 2.08289 -0.00007 0.00000 -0.00088 -0.00088 2.08201 + A7 2.10096 0.00016 0.00000 0.00588 0.00588 2.10684 + A8 2.09933 -0.00009 0.00000 -0.00501 -0.00501 2.09432 + A9 2.11938 0.00002 0.00000 -0.00116 -0.00116 2.11821 + A10 2.07800 -0.00001 0.00000 -0.00044 -0.00044 2.07756 + A11 2.08580 -0.00001 0.00000 0.00158 0.00158 2.08738 + A12 2.05858 0.00008 0.00000 0.00285 0.00285 2.06144 + A13 2.11158 -0.00004 0.00000 -0.00010 -0.00009 2.11149 + A14 2.11283 -0.00004 0.00000 -0.00279 -0.00279 2.11005 + A15 2.12118 -0.00008 0.00000 -0.00291 -0.00291 2.11827 + A16 2.09860 0.00013 0.00000 0.00721 0.00721 2.10581 + A17 2.06328 -0.00004 0.00000 -0.00426 -0.00426 2.05902 + A18 2.08090 0.00001 0.00000 0.00146 0.00146 2.08236 + A19 2.11818 -0.00020 0.00000 -0.01105 -0.01106 2.10712 + A20 2.08410 0.00020 0.00000 0.00961 0.00961 2.09371 + A21 1.94743 0.00002 0.00000 -0.00057 -0.00057 1.94686 + A22 1.93360 -0.00006 0.00000 -0.00047 -0.00047 1.93313 + A23 1.94624 0.00002 0.00000 0.00139 0.00139 1.94763 + A24 1.86701 0.00002 0.00000 0.00163 0.00163 1.86864 + A25 1.89145 0.00003 0.00000 0.00064 0.00064 1.89209 + A26 1.87471 -0.00003 0.00000 -0.00267 -0.00267 1.87203 + A27 1.88404 -0.00020 0.00000 -0.00060 -0.00059 1.88345 + A28 1.24822 0.00000 0.00000 0.00152 0.00150 1.24971 + A29 1.34473 0.00051 0.00000 0.00150 0.00151 1.34624 + A30 1.90174 0.00010 0.00000 0.00487 0.00487 1.90661 + A31 0.92758 -0.00027 0.00000 -0.00233 -0.00231 0.92527 + A32 1.62456 0.00018 0.00000 -0.00394 -0.00394 1.62061 + A33 2.43771 -0.00013 0.00000 -0.00126 -0.00126 2.43645 + A34 2.41073 0.00015 0.00000 0.00074 0.00074 2.41146 + A35 1.43133 -0.00000 0.00000 0.00070 0.00070 1.43203 + A36 2.18750 -0.00002 0.00000 -0.00049 -0.00050 2.18700 + A37 1.99269 0.00002 0.00000 -0.00008 -0.00009 1.99260 + A38 2.10225 -0.00000 0.00000 0.00039 0.00038 2.10263 + A39 2.10290 -0.00003 0.00000 -0.00048 -0.00048 2.10241 + A40 2.04551 0.00002 0.00000 0.00009 0.00009 2.04561 + A41 2.13471 0.00001 0.00000 0.00040 0.00040 2.13510 + A42 2.08835 0.00001 0.00000 0.00029 0.00029 2.08864 + A43 2.08335 0.00004 0.00000 0.00208 0.00208 2.08543 + A44 2.11141 -0.00005 0.00000 -0.00237 -0.00237 2.10904 + A45 2.07944 0.00001 0.00000 0.00002 0.00002 2.07947 + A46 2.10382 -0.00002 0.00000 -0.00061 -0.00061 2.10322 + A47 2.09992 0.00001 0.00000 0.00058 0.00058 2.10050 + A48 2.07061 -0.00003 0.00000 -0.00018 -0.00018 2.07042 + A49 2.10402 0.00002 0.00000 0.00025 0.00025 2.10428 + A50 2.10850 0.00000 0.00000 -0.00007 -0.00006 2.10843 + A51 2.12258 0.00003 0.00000 -0.00006 -0.00006 2.12252 + A52 1.99969 -0.00001 0.00000 -0.00035 -0.00035 1.99934 + A53 2.16064 -0.00002 0.00000 0.00040 0.00040 2.16104 + A54 2.16134 -0.00004 0.00000 0.00024 0.00024 2.16158 + A55 1.99933 0.00003 0.00000 0.00005 0.00004 1.99938 + A56 2.12230 0.00001 0.00000 -0.00029 -0.00029 2.12202 + A57 2.07059 0.00000 0.00000 -0.00006 -0.00006 2.07053 + A58 2.10767 -0.00001 0.00000 -0.00028 -0.00028 2.10739 + A59 2.10492 0.00001 0.00000 0.00034 0.00034 2.10526 + A60 2.07980 -0.00001 0.00000 0.00008 0.00008 2.07988 + A61 2.10013 0.00000 0.00000 -0.00006 -0.00006 2.10008 + A62 2.10324 0.00000 0.00000 -0.00003 -0.00003 2.10321 + A63 2.08734 0.00001 0.00000 0.00001 0.00001 2.08735 + A64 2.11144 -0.00001 0.00000 -0.00020 -0.00020 2.11124 + A65 2.08440 0.00000 0.00000 0.00019 0.00019 2.08459 + A66 2.10350 0.00003 0.00000 -0.00018 -0.00018 2.10332 + A67 2.13476 0.00006 0.00000 0.00086 0.00086 2.13561 + A68 2.04480 -0.00009 0.00000 -0.00072 -0.00072 2.04408 + A69 1.98876 -0.00005 0.00000 -0.00097 -0.00097 1.98779 + A70 2.18771 0.00011 0.00000 0.00049 0.00049 2.18820 + A71 2.10259 -0.00005 0.00000 0.00037 0.00037 2.10296 + A72 1.93181 0.00002 0.00000 0.00101 0.00101 1.93282 + A73 1.91936 -0.00000 0.00000 -0.00061 -0.00061 1.91875 + A74 1.94627 -0.00001 0.00000 0.00028 0.00028 1.94655 + A75 1.84897 0.00000 0.00000 0.00100 0.00100 1.84997 + A76 1.91029 -0.00000 0.00000 -0.00046 -0.00046 1.90983 + A77 1.90447 -0.00002 0.00000 -0.00122 -0.00122 1.90325 + A78 1.92931 0.00003 0.00000 0.00051 0.00051 1.92981 + A79 1.92161 -0.00004 0.00000 -0.00129 -0.00129 1.92032 + A80 1.94737 0.00001 0.00000 0.00019 0.00019 1.94756 + A81 1.84291 -0.00001 0.00000 0.00025 0.00025 1.84316 + A82 1.91866 0.00002 0.00000 0.00021 0.00021 1.91887 + A83 1.90096 -0.00002 0.00000 0.00013 0.00013 1.90109 + D1 0.02131 0.00005 0.00000 0.00436 0.00435 0.02566 + D2 -3.12330 -0.00018 0.00000 0.00120 0.00119 -3.12211 + D3 -3.11285 0.00029 0.00000 0.00537 0.00536 -3.10750 + D4 0.02572 0.00006 0.00000 0.00221 0.00219 0.02791 + D5 1.11166 0.00067 0.00000 0.00453 0.00453 1.11619 + D6 -2.03296 0.00044 0.00000 0.00137 0.00137 -2.03159 + D7 -0.03017 -0.00007 0.00000 -0.00400 -0.00400 -0.03417 + D8 3.10734 0.00018 0.00000 0.00187 0.00184 3.10918 + D9 3.10398 -0.00030 0.00000 -0.00502 -0.00501 3.09897 + D10 -0.04169 -0.00006 0.00000 0.00085 0.00083 -0.04087 + D11 -1.67103 -0.00059 0.00000 -0.00381 -0.00381 -1.67484 + D12 1.46648 -0.00034 0.00000 0.00205 0.00203 1.46851 + D13 -2.36196 0.00019 0.00000 0.01158 0.01158 -2.35038 + D14 1.52234 0.00030 0.00000 0.01266 0.01266 1.53500 + D15 0.02513 0.00047 0.00000 0.01270 0.01270 0.03783 + D16 -0.36166 0.00014 0.00000 0.01211 0.01211 -0.34955 + D17 -2.76055 0.00025 0.00000 0.01319 0.01319 -2.74735 + D18 2.02544 0.00042 0.00000 0.01322 0.01323 2.03866 + D19 0.00815 0.00007 0.00000 0.00008 0.00008 0.00823 + D20 -3.13842 -0.00014 0.00000 -0.00385 -0.00385 3.14092 + D21 -3.13043 0.00030 0.00000 0.00322 0.00320 -3.12723 + D22 0.00619 0.00009 0.00000 -0.00071 -0.00072 0.00546 + D23 -0.02759 -0.00017 0.00000 -0.00480 -0.00480 -0.03239 + D24 3.09354 -0.00026 0.00000 -0.00635 -0.00636 3.08718 + D25 3.11900 0.00004 0.00000 -0.00085 -0.00085 3.11815 + D26 -0.04306 -0.00006 0.00000 -0.00240 -0.00240 -0.04546 + D27 0.01843 0.00015 0.00000 0.00520 0.00520 0.02363 + D28 -3.10628 -0.00004 0.00000 0.00229 0.00228 -3.10400 + D29 -3.10268 0.00025 0.00000 0.00672 0.00672 -3.09596 + D30 0.05579 0.00006 0.00000 0.00381 0.00380 0.05959 + D31 2.54877 0.00014 0.00000 0.02061 0.02061 2.56937 + D32 -1.65623 0.00014 0.00000 0.02198 0.02198 -1.63425 + D33 0.43088 0.00008 0.00000 0.01921 0.01921 0.45008 + D34 -0.61393 0.00005 0.00000 0.01908 0.01908 -0.59485 + D35 1.46426 0.00005 0.00000 0.02045 0.02045 1.48471 + D36 -2.73182 -0.00002 0.00000 0.01768 0.01768 -2.71414 + D37 0.00998 -0.00004 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Energy=-4.099760D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 07:38:10 2023, MaxMem= 4718592000 cpu: 21.3 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.514129 -0.995841 -2.168094 + 2 6 0 0.834754 -0.686352 -2.347360 + 3 6 0 1.797880 -1.392532 -1.628404 + 4 6 0 1.440277 -2.412168 -0.737741 + 5 6 0 0.078514 -2.681336 -0.555498 + 6 6 0 -0.900102 -1.979443 -1.257346 + 7 1 0 1.139400 0.095286 -3.045889 + 8 1 0 2.853759 -1.147002 -1.772591 + 9 6 0 2.487402 -3.213795 -0.020013 + 10 1 0 2.147626 -3.518473 0.979718 + 11 1 0 2.723316 -4.135943 -0.576564 + 12 1 0 3.425278 -2.649328 0.088899 + 13 1 0 -0.248555 -3.444460 0.155917 + 14 1 0 -1.955835 -2.203493 -1.092244 + 15 53 0 -1.960871 0.012441 -3.284005 + 16 35 0 -2.701327 -1.994773 2.127311 + 17 28 0 -1.473765 -0.228607 1.328674 + 18 7 0 -1.716972 1.403693 0.242990 + 19 6 0 -2.898381 1.896732 -0.163513 + 20 6 0 -2.950776 3.040697 -0.964548 + 21 6 0 -1.769866 3.655614 -1.364098 + 22 6 0 -0.555071 3.123182 -0.948277 + 23 6 0 -0.565581 1.994105 -0.130514 + 24 6 0 0.652786 1.367861 0.422095 + 25 6 0 1.947240 1.804596 0.140047 + 26 6 0 3.015296 1.160413 0.751871 + 27 6 0 2.761625 0.111950 1.630402 + 28 6 0 1.443508 -0.283099 1.870847 + 29 7 0 0.422690 0.338056 1.257327 + 30 6 0 -4.125475 1.165117 0.263155 + 31 1 0 -3.919493 3.432748 -1.278289 + 32 1 0 -1.794626 4.543613 -1.999118 + 33 1 0 0.384533 3.586567 -1.247697 + 34 1 0 2.118460 2.631681 -0.548271 + 35 1 0 4.040360 1.478133 0.549106 + 36 1 0 3.577546 -0.404977 2.138173 + 37 6 0 1.099359 -1.378156 2.823289 + 38 1 0 -4.155271 1.059397 1.358047 + 39 1 0 -4.111175 0.140469 -0.140406 + 40 1 0 -5.036311 1.672298 -0.079457 + 41 1 0 0.431976 -2.110994 2.345106 + 42 1 0 0.531827 -0.972403 3.675285 + 43 1 0 1.998171 -1.881474 3.201678 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395495 0.000000 + 3 C 2.407076 1.393987 0.000000 + 4 C 2.805636 2.436385 1.400293 0.000000 + 5 C 2.406779 2.786150 2.401742 1.400022 0.000000 + 6 C 1.394959 2.422796 2.785903 2.436106 1.393891 + 7 H 2.166850 1.091654 2.157883 3.421316 3.877777 + 8 H 3.394399 2.149172 1.093598 2.160901 3.396687 + 9 C 4.306130 3.812579 2.525740 1.501402 2.524479 + 10 H 4.832942 4.562235 3.382935 2.161924 2.709042 + 11 H 4.782703 4.313011 3.080439 2.154893 3.018493 + 12 H 4.831870 4.061951 2.679010 2.163286 3.408387 + 13 H 3.386339 3.879061 3.403250 2.171729 1.093363 + 14 H 2.166654 3.415321 3.877564 3.420934 2.157546 + 15 I 2.086852 3.030038 4.340872 4.891829 4.342842 + 16 Br 4.922622 5.851369 5.891601 5.053279 3.923819 + 17 Ni 3.706337 4.364861 4.560997 4.186843 3.460572 + 18 N 3.608036 4.193985 4.865714 5.048847 4.533080 + 19 C 4.250880 5.037639 5.917772 6.141686 5.474876 + 20 C 4.866150 5.489381 6.530234 7.004751 6.487341 + 21 C 4.884601 5.157860 6.187281 6.893136 6.650360 + 22 C 4.296043 4.289708 5.137181 5.887771 5.852191 + 23 C 3.618585 3.749692 4.393055 4.879286 4.738694 + 24 C 3.695654 3.452938 3.624301 4.031623 4.204935 + 25 C 4.385009 3.691834 3.656686 4.336891 4.909125 + 26 C 5.062852 4.215511 3.696665 4.178871 5.009285 + 27 C 5.136764 4.491404 3.716462 3.704758 4.447436 + 28 C 4.544600 4.280942 3.687978 3.367146 3.674493 + 29 N 3.793471 3.770010 3.635042 3.546761 3.538576 + 30 C 4.860302 5.903100 6.723518 6.691514 5.756641 + 31 H 5.656912 6.380655 7.489610 7.948734 7.340879 + 32 H 5.688038 5.864081 6.948478 7.774224 7.602144 + 33 H 4.759537 4.435064 5.189789 6.112240 6.313430 + 34 H 4.765844 3.986723 4.178965 5.092764 5.691184 + 35 H 5.852102 4.832227 4.243935 4.852922 5.849577 + 36 H 5.969494 5.265177 4.281306 4.107021 4.967988 + 37 C 5.259602 5.223430 4.506186 3.723754 3.762526 + 38 H 5.469515 6.455852 7.097243 6.910445 5.964870 + 39 H 4.282693 5.478731 6.283403 6.139331 5.068370 + 40 H 5.650797 6.721311 7.648437 7.685206 6.733661 + 41 H 4.744224 4.920475 4.262707 3.257502 2.977202 + 42 H 5.936300 6.037039 5.468869 4.730011 4.585354 + 43 H 5.994201 5.794279 4.858896 4.013963 4.294325 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.415107 0.000000 + 8 H 3.879422 2.470546 0.000000 + 9 C 3.811797 4.682206 2.734480 0.000000 + 10 H 4.081876 5.502843 3.701041 1.098971 0.000000 + 11 H 4.271195 5.148752 3.221997 1.102616 1.770509 + 12 H 4.579305 4.752372 2.459423 1.100044 1.783639 + 13 H 2.137311 4.970692 4.315300 2.751294 2.534918 + 14 H 1.091800 4.322220 4.971040 4.681104 4.781274 + 15 I 3.033180 3.110505 5.177774 6.391351 6.893941 + 16 Br 3.834129 6.773591 6.840098 5.746296 5.210660 + 17 Ni 3.175219 5.105912 5.402662 5.140150 4.905045 + 18 N 3.789973 4.548353 5.608939 6.250370 6.301238 + 19 C 4.496034 5.277970 6.703772 7.425950 7.489566 + 20 C 5.430728 5.453162 7.202943 8.341738 8.532092 + 21 C 5.702785 4.895732 6.679064 8.192660 8.503396 + 22 C 5.123608 4.054549 5.525766 7.090528 7.425182 + 23 C 4.143759 3.874518 4.924922 6.037809 6.243607 + 24 C 4.054187 3.726011 3.998183 4.955083 5.140210 + 25 C 4.937511 3.704664 3.632064 5.049915 5.392613 + 26 C 5.406106 4.367661 3.423910 4.473049 4.764110 + 27 C 5.110896 4.949706 3.629574 3.722854 3.739032 + 28 C 4.260948 4.940643 4.001222 3.640610 3.428927 + 29 N 3.666628 4.369243 4.158834 4.302357 4.233827 + 30 C 4.754284 6.309771 7.628884 7.936321 7.861378 + 31 H 6.197497 6.313118 8.191177 9.317085 9.498842 + 32 H 6.625758 5.430640 7.351320 9.079097 9.455795 + 33 H 5.712342 3.999046 5.364631 7.223170 7.651893 + 34 H 5.556705 3.691877 4.039563 5.880881 6.337191 + 35 H 6.294940 4.822015 3.699950 4.974913 5.360405 + 36 H 5.835908 5.750593 4.045806 3.706162 3.616705 + 37 C 4.583772 6.051437 4.924781 3.657950 3.013068 + 38 H 5.164393 6.953970 7.987215 8.017750 7.799137 + 39 H 4.006566 6.001034 7.268557 7.403161 7.335879 + 40 H 5.641885 7.030369 8.548004 8.971270 8.926080 + 41 H 3.843097 5.867789 4.873371 3.321856 2.605520 + 42 H 5.234061 6.832517 5.924628 4.743769 4.044672 + 43 H 5.319066 6.608870 5.100473 3.520470 2.763912 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773589 0.000000 + 13 H 3.137944 3.759492 0.000000 + 14 H 5.088687 5.527227 2.452082 0.000000 + 15 I 6.817692 6.889999 5.168679 3.116762 0.000000 + 16 Br 6.428242 6.489905 3.464690 3.311323 5.818894 + 17 Ni 6.042573 5.603352 3.635686 3.161236 4.644586 + 18 N 7.146705 6.549310 5.066401 3.853790 3.799311 + 19 C 8.256346 7.792242 5.970925 4.308455 3.763901 + 20 C 9.156965 8.610471 7.114401 5.339265 3.940829 + 21 C 9.028690 8.297772 7.418617 5.868358 4.122528 + 22 C 7.973762 7.088074 6.666867 5.509658 4.136256 + 23 C 6.970889 6.126709 5.455322 4.525214 3.977227 + 24 C 5.964585 4.892396 4.903234 4.674687 4.733238 + 25 C 6.033724 4.693043 5.689847 5.728640 5.496297 + 26 C 5.468215 3.888668 5.675627 6.279232 6.509099 + 27 C 4.787145 3.231303 4.887059 5.918488 6.816397 + 28 C 4.740478 3.563957 3.974703 4.901362 6.184629 + 29 N 5.354690 4.393772 3.996386 4.199683 5.139171 + 30 C 8.701281 8.461337 6.024135 4.229891 4.312368 + 31 H 10.094771 9.633613 7.926457 5.971413 4.422397 + 32 H 9.887879 9.129382 8.416877 6.809688 4.712759 + 33 H 8.096758 7.065338 7.197658 6.247102 4.735172 + 34 H 6.794658 5.477482 6.558820 6.346234 5.566471 + 35 H 5.875337 4.198339 6.540742 7.225147 7.270197 + 36 H 4.692507 3.042996 5.273220 6.654965 7.761978 + 37 C 4.669221 3.808237 3.633368 5.034559 6.971212 + 38 H 8.834547 8.534056 6.082127 4.635504 5.240244 + 39 H 8.073920 8.039507 5.278196 3.323499 3.810828 + 40 H 9.705389 9.502804 7.011364 5.053398 4.741580 + 41 H 4.229280 3.786837 2.652132 4.186355 6.474688 + 42 H 5.734879 4.903704 4.371043 5.516645 7.457558 + 43 H 4.459100 3.509363 4.094797 5.845991 7.831028 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.294357 0.000000 + 18 N 4.008640 1.975414 0.000000 + 19 C 4.520013 2.961961 1.343152 0.000000 + 20 C 5.914202 4.257790 2.379118 1.397519 0.000000 + 21 C 6.707044 4.735596 2.767070 2.410107 1.390076 + 22 C 6.345008 4.154875 2.392859 2.758828 2.397180 + 23 C 5.056712 2.809711 1.346771 2.335064 2.734982 + 24 C 5.046301 2.809415 2.376787 3.637777 4.207947 + 25 C 6.324050 4.153315 3.687516 4.855994 5.170942 + 26 C 6.672842 4.734316 4.765764 6.029234 6.486569 + 27 C 5.876143 4.259759 4.863265 6.199939 6.924078 + 28 C 4.491688 2.967727 3.934949 5.267094 6.196517 + 29 N 3.994803 1.980590 2.596654 3.934179 4.860172 + 30 C 3.935503 3.179522 2.420374 1.490995 2.530804 + 31 H 6.522271 5.116967 3.358936 2.155166 1.091122 + 32 H 7.784602 5.826769 3.859039 3.404952 2.160041 + 33 H 7.215579 4.964525 3.376894 3.848184 3.391524 + 34 H 7.196747 4.960670 4.104216 5.084966 5.102719 + 35 H 7.746106 5.824625 5.765945 6.987787 7.321799 + 36 H 6.477023 5.118802 5.907193 7.247982 8.007405 + 37 C 3.912776 3.190032 4.725288 5.968903 7.090668 + 38 H 3.468959 2.974944 2.703182 2.143840 3.281890 + 39 H 3.418987 3.041438 2.734032 2.134447 3.230644 + 40 H 4.875386 4.276448 3.345763 2.151321 2.646763 + 41 H 3.143013 2.865025 4.624921 5.783279 6.995480 + 42 H 3.727566 3.175250 4.741685 5.893609 7.054186 + 43 H 4.822072 4.277201 5.774811 7.040992 8.128793 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390007 0.000000 + 23 C 2.394294 1.394153 0.000000 + 24 C 3.780680 2.533375 1.477151 0.000000 + 25 C 4.416514 3.030624 2.534440 1.394955 0.000000 + 26 C 5.796648 4.414803 3.781048 2.394419 1.389260 + 27 C 6.485291 5.168905 4.208757 2.735785 2.397797 + 28 C 6.025289 4.852271 3.636969 2.334480 2.758240 + 29 N 4.762915 3.684784 2.375980 1.345755 2.392344 + 30 C 3.794657 4.248455 3.676281 4.785200 6.107532 + 31 H 2.162851 3.394712 3.825677 5.297244 6.251488 + 32 H 1.091974 2.158330 3.391493 4.683748 5.106839 + 33 H 2.158646 1.089603 2.164890 2.789770 2.746508 + 34 H 4.102816 2.747608 2.790179 2.164959 1.089572 + 35 H 6.493112 5.105519 4.684314 3.391747 2.157558 + 36 H 7.572920 6.249208 5.297927 3.826500 3.395971 + 37 C 7.148812 6.101139 4.782167 3.675020 4.248365 + 38 H 4.454276 4.747608 3.996920 4.908011 6.267335 + 39 H 4.397203 4.711168 4.000912 4.951588 6.289067 + 40 H 4.031563 4.789720 4.482588 5.719271 6.988252 + 41 H 7.201394 6.262367 4.896494 3.981101 4.742379 + 42 H 7.218844 6.271562 4.948594 4.009328 4.713070 + 43 H 8.105785 6.984823 5.718080 4.482669 4.792003 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391201 0.000000 + 28 C 2.409638 1.396894 0.000000 + 29 N 2.766472 2.379271 1.343246 0.000000 + 30 C 7.157477 7.100047 5.974577 4.728446 0.000000 + 31 H 7.574718 8.007841 7.244746 5.904321 2.749659 + 32 H 6.492252 7.319322 6.982786 5.762607 4.686680 + 33 H 4.099440 5.099704 5.081443 4.102368 5.337252 + 34 H 2.158544 3.392538 3.847549 3.375875 6.464978 + 35 H 1.092161 2.161207 3.404787 3.858612 8.176833 + 36 H 2.165272 1.091225 2.154167 3.358736 8.081919 + 37 C 3.795513 2.531112 1.491554 2.419815 6.349914 + 38 H 7.196853 6.986794 5.780276 4.635537 1.100387 + 39 H 7.254173 7.097320 5.922757 4.748539 1.101349 + 40 H 8.110580 8.134256 7.043814 5.776494 1.097378 + 41 H 4.462515 3.298416 2.142269 2.679776 5.986467 + 42 H 4.388949 3.213934 2.135954 2.752405 6.156466 + 43 H 4.035985 2.650568 2.152571 3.344990 7.444170 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.503732 0.000000 + 33 H 4.306882 2.495858 0.000000 + 34 H 6.134452 4.590500 2.099407 0.000000 + 35 H 8.397567 7.066660 4.586836 2.495718 0.000000 + 36 H 9.088780 8.394400 6.131221 4.308967 2.507076 + 37 C 8.071964 8.166891 6.460060 5.337113 4.688260 + 38 H 3.555088 5.383583 5.812599 6.742835 8.246095 + 39 H 3.488642 5.311204 5.771748 6.721669 8.289287 + 40 H 2.404925 4.736884 5.866409 7.234013 9.100480 + 41 H 7.924478 8.253111 6.735925 5.805930 5.397025 + 42 H 7.984828 8.248495 6.711308 5.774534 5.299804 + 43 H 9.128515 9.094797 7.231890 5.868999 4.742745 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.749159 0.000000 + 38 H 7.908821 5.974926 0.000000 + 39 H 8.037777 6.183799 1.758333 0.000000 + 40 H 9.134084 7.441616 1.793962 1.790557 0.000000 + 41 H 3.584401 1.100505 5.662906 5.646864 7.077710 + 42 H 3.458481 1.101193 5.609518 6.111910 7.217804 + 43 H 2.409464 1.097438 7.064881 7.251336 8.536924 + 41 42 43 + 41 H 0.000000 + 42 H 1.753778 0.000000 + 43 H 1.799822 1.789101 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.88D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.853926 -1.208661 -1.472351 + 2 6 0 0.437993 -2.469877 -1.043700 + 3 6 0 -0.893811 -2.843805 -1.215965 + 4 6 0 -1.820107 -1.983959 -1.818842 + 5 6 0 -1.382155 -0.713758 -2.212349 + 6 6 0 -0.057056 -0.317343 -2.039425 + 7 1 0 1.144277 -3.163124 -0.582962 + 8 1 0 -1.215099 -3.833378 -0.879104 + 9 6 0 -3.235508 -2.421313 -2.062912 + 10 1 0 -3.938078 -1.580520 -1.978067 + 11 1 0 -3.347080 -2.834953 -3.078893 + 12 1 0 -3.544672 -3.205079 -1.355645 + 13 1 0 -2.078491 0.003646 -2.654946 + 14 1 0 0.258071 0.681291 -2.348380 + 15 53 0 2.858097 -0.661417 -1.275438 + 16 35 0 -1.659486 2.991877 -0.952304 + 17 28 0 -0.915488 1.381090 0.502313 + 18 7 0 0.729155 0.873413 1.471681 + 19 6 0 1.846541 1.615001 1.546197 + 20 6 0 2.969016 1.138251 2.228706 + 21 6 0 2.935687 -0.123498 2.811108 + 22 6 0 1.777162 -0.884996 2.710814 + 23 6 0 0.680743 -0.347537 2.038010 + 24 6 0 -0.622187 -1.031819 1.911091 + 25 6 0 -0.878452 -2.312207 2.401841 + 26 6 0 -2.156871 -2.836670 2.258220 + 27 6 0 -3.139568 -2.068582 1.641952 + 28 6 0 -2.822154 -0.793730 1.167281 + 29 7 0 -1.576556 -0.308103 1.297519 + 30 6 0 1.832006 2.940130 0.862905 + 31 1 0 3.865354 1.757709 2.286985 + 32 1 0 3.808730 -0.513996 3.338091 + 33 1 0 1.725581 -1.876940 3.158720 + 34 1 0 -0.092080 -2.891213 2.885099 + 35 1 0 -2.387409 -3.837314 2.630213 + 36 1 0 -4.157023 -2.445798 1.526774 + 37 6 0 -3.834179 0.093827 0.524801 + 38 1 0 0.988817 3.552026 1.217119 + 39 1 0 1.674498 2.803319 -0.218503 + 40 1 0 2.770886 3.485533 1.021905 + 41 1 0 -3.462334 0.468662 -0.440777 + 42 1 0 -3.999925 0.988036 1.145724 + 43 1 0 -4.791790 -0.422871 0.382068 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1739633 0.1341551 0.1197152 + Leave Link 202 at Tue Dec 19 07:38:10 2023, MaxMem= 4718592000 cpu: 0.3 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3604.6873951852 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0721055009 Hartrees. + Nuclear repulsion after empirical dispersion term = 3604.6152896843 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 07:38:10 2023, MaxMem= 4718592000 cpu: 0.8 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24482 LenP2D= 63694. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.27D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 07:38:11 2023, MaxMem= 4718592000 cpu: 20.7 elap: 0.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 07:38:11 2023, MaxMem= 4718592000 cpu: 1.7 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999945 0.008727 -0.001029 -0.005675 Ang= 1.20 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7797 S= 0.5147 + Generating alternative initial guess. + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -5223.55005932666 + Leave Link 401 at Tue Dec 19 07:38:12 2023, MaxMem= 4718592000 cpu: 51.3 elap: 1.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.25945866797 + DIIS: error= 9.65D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.25945866797 IErMin= 1 ErrMin= 9.65D-04 + ErrMax= 9.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-03 BMatP= 1.53D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.65D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.473 Goal= None Shift= 0.000 + Gap= 0.446 Goal= None Shift= 0.000 + RMSDP=7.03D-05 MaxDP=3.23D-03 OVMax= 4.63D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 7.02D-05 CP: 1.00D+00 + E= -5223.26003343678 Delta-E= -0.000574768806 Rises=F Damp=F + DIIS: error= 9.20D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.26003343678 IErMin= 2 ErrMin= 9.20D-05 + ErrMax= 9.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 1.53D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.631D-01 0.106D+01 + Coeff: -0.631D-01 0.106D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.19D-05 MaxDP=4.06D-04 DE=-5.75D-04 OVMax= 1.36D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.15D-05 CP: 1.00D+00 1.04D+00 + E= -5223.26003590734 Delta-E= -0.000002470561 Rises=F Damp=F + DIIS: error= 1.46D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -5223.26003590734 IErMin= 2 ErrMin= 9.20D-05 + ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-05 BMatP= 2.02D-05 + IDIUse=3 WtCom= 4.53D-01 WtEn= 5.47D-01 + Coeff-Com: -0.493D-01 0.724D+00 0.325D+00 + Coeff-En: 0.000D+00 0.359D+00 0.641D+00 + Coeff: -0.223D-01 0.524D+00 0.498D+00 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.01D-05 MaxDP=8.28D-04 DE=-2.47D-06 OVMax= 2.87D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 7.22D-06 CP: 1.00D+00 1.06D+00 4.03D-01 + E= -5223.26003168657 Delta-E= 0.000004220772 Rises=F Damp=F + DIIS: error= 2.29D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -5223.26003590734 IErMin= 2 ErrMin= 9.20D-05 + ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 2.02D-05 + IDIUse=3 WtCom= 3.98D-01 WtEn= 6.02D-01 + Coeff-Com: -0.275D-01 0.360D+00 0.440D+00 0.228D+00 + Coeff-En: 0.000D+00 0.000D+00 0.579D+00 0.421D+00 + Coeff: -0.109D-01 0.143D+00 0.524D+00 0.344D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.34D-06 MaxDP=6.61D-04 DE= 4.22D-06 OVMax= 2.30D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.94D-06 CP: 1.00D+00 1.07D+00 5.12D-01 3.35D-01 + E= -5223.26004211474 Delta-E= -0.000010428172 Rises=F Damp=F + DIIS: error= 5.28D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.26004211474 IErMin= 5 ErrMin= 5.28D-05 + ErrMax= 5.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-06 BMatP= 2.02D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.519D-02 0.429D-01 0.299D+00 0.265D+00 0.398D+00 + Coeff: -0.519D-02 0.429D-01 0.299D+00 0.265D+00 0.398D+00 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.54D-06 MaxDP=1.29D-04 DE=-1.04D-05 OVMax= 4.13D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.11D-06 CP: 1.00D+00 1.06D+00 6.34D-01 4.19D-01 5.75D-01 + E= -5223.26004357380 Delta-E= -0.000001459062 Rises=F Damp=F + DIIS: error= 1.49D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26004357380 IErMin= 6 ErrMin= 1.49D-05 + ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 9.27D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.992D-03-0.294D-01 0.120D+00 0.134D+00 0.238D+00 0.537D+00 + Coeff: 0.992D-03-0.294D-01 0.120D+00 0.134D+00 0.238D+00 0.537D+00 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.61D-07 MaxDP=7.45D-05 DE=-1.46D-06 OVMax= 3.09D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.51D-07 CP: 1.00D+00 1.06D+00 6.40D-01 4.69D-01 6.04D-01 + CP: 9.38D-01 + E= -5223.26004371625 Delta-E= -0.000000142445 Rises=F Damp=F + DIIS: error= 1.31D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26004371625 IErMin= 7 ErrMin= 1.31D-05 + ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-08 BMatP= 2.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.141D-02-0.229D-01 0.119D-01 0.221D-01 0.557D-01 0.271D+00 + Coeff-Com: 0.661D+00 + Coeff: 0.141D-02-0.229D-01 0.119D-01 0.221D-01 0.557D-01 0.271D+00 + Coeff: 0.661D+00 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.91D-07 MaxDP=8.25D-05 DE=-1.42D-07 OVMax= 3.41D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.79D-07 CP: 1.00D+00 1.06D+00 6.50D-01 4.73D-01 6.54D-01 + CP: 1.23D+00 1.35D+00 + E= -5223.26004382403 Delta-E= -0.000000107779 Rises=F Damp=F + DIIS: error= 1.19D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.26004382403 IErMin= 8 ErrMin= 1.19D-05 + ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-08 BMatP= 7.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.607D-04 0.150D-01-0.115D+00-0.121D+00-0.209D+00-0.366D+00 + Coeff-Com: 0.440D+00 0.136D+01 + Coeff: -0.607D-04 0.150D-01-0.115D+00-0.121D+00-0.209D+00-0.366D+00 + Coeff: 0.440D+00 0.136D+01 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.39D-06 MaxDP=2.15D-04 DE=-1.08D-07 OVMax= 8.90D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.91D-07 CP: 1.00D+00 1.06D+00 6.61D-01 5.01D-01 7.45D-01 + CP: 1.92D+00 2.80D+00 2.04D+00 + E= -5223.26004404487 Delta-E= -0.000000220840 Rises=F Damp=F + DIIS: error= 8.85D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26004404487 IErMin= 9 ErrMin= 8.85D-06 + ErrMax= 8.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 5.06D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D-02 0.407D-01-0.128D+00-0.143D+00-0.272D+00-0.650D+00 + Coeff-Com: -0.308D+00 0.127D+01 0.119D+01 + Coeff: -0.164D-02 0.407D-01-0.128D+00-0.143D+00-0.272D+00-0.650D+00 + Coeff: -0.308D+00 0.127D+01 0.119D+01 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.12D-06 MaxDP=3.36D-04 DE=-2.21D-07 OVMax= 1.38D-03 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.38D-06 CP: 1.00D+00 1.06D+00 6.75D-01 5.43D-01 8.79D-01 + CP: 2.98D+00 3.00D+00 3.00D+00 1.55D+00 + E= -5223.26004425052 Delta-E= -0.000000205651 Rises=F Damp=F + DIIS: error= 3.68D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26004425052 IErMin=10 ErrMin= 3.68D-06 + ErrMax= 3.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 3.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.970D-03 0.190D-01-0.345D-01-0.410D-01-0.840D-01-0.247D+00 + Coeff-Com: -0.374D+00 0.193D+00 0.777D+00 0.792D+00 + Coeff: -0.970D-03 0.190D-01-0.345D-01-0.410D-01-0.840D-01-0.247D+00 + Coeff: -0.374D+00 0.193D+00 0.777D+00 0.792D+00 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.08D-06 MaxDP=1.76D-04 DE=-2.06D-07 OVMax= 7.11D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 6.20D-07 CP: 1.00D+00 1.06D+00 6.79D-01 5.63D-01 9.42D-01 + CP: 3.00D+00 3.00D+00 3.00D+00 2.25D+00 1.57D+00 + E= -5223.26004429454 Delta-E= -0.000000044023 Rises=F Damp=F + DIIS: error= 1.60D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26004429454 IErMin=11 ErrMin= 1.60D-06 + ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-09 BMatP= 1.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.133D-03 0.189D-03 0.144D-01 0.130D-01 0.258D-01 0.336D-01 + Coeff-Com: -0.138D+00-0.225D+00 0.128D+00 0.446D+00 0.702D+00 + Coeff: -0.133D-03 0.189D-03 0.144D-01 0.130D-01 0.258D-01 0.336D-01 + Coeff: -0.138D+00-0.225D+00 0.128D+00 0.446D+00 0.702D+00 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.60D-07 MaxDP=6.12D-05 DE=-4.40D-08 OVMax= 2.37D-04 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 1.28D-07 CP: 1.00D+00 1.06D+00 6.82D-01 5.69D-01 9.60D-01 + CP: 3.00D+00 3.00D+00 3.00D+00 2.56D+00 1.77D+00 + CP: 1.27D+00 + E= -5223.26004430092 Delta-E= -0.000000006379 Rises=F Damp=F + DIIS: error= 1.13D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.26004430092 IErMin=12 ErrMin= 1.13D-06 + ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 3.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.146D-03-0.440D-02 0.175D-01 0.176D-01 0.371D-01 0.811D-01 + Coeff-Com: -0.253D-02-0.187D+00-0.984D-01 0.914D-01 0.415D+00 0.632D+00 + Coeff: 0.146D-03-0.440D-02 0.175D-01 0.176D-01 0.371D-01 0.811D-01 + Coeff: -0.253D-02-0.187D+00-0.984D-01 0.914D-01 0.415D+00 0.632D+00 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.27D-07 MaxDP=2.22D-05 DE=-6.38D-09 OVMax= 7.56D-05 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 7.43D-08 CP: 1.00D+00 1.06D+00 6.82D-01 5.69D-01 9.67D-01 + CP: 3.00D+00 3.00D+00 3.00D+00 2.66D+00 1.82D+00 + CP: 1.36D+00 1.20D+00 + E= -5223.26004430276 Delta-E= -0.000000001843 Rises=F Damp=F + DIIS: error= 8.64D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.26004430276 IErMin=13 ErrMin= 8.64D-07 + ErrMax= 8.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-10 BMatP= 1.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D-03-0.184D-02 0.164D-02 0.212D-02 0.566D-02 0.193D-01 + Coeff-Com: 0.412D-01 0.329D-02-0.792D-01-0.113D+00-0.572D-01 0.303D+00 + Coeff-Com: 0.874D+00 + Coeff: 0.107D-03-0.184D-02 0.164D-02 0.212D-02 0.566D-02 0.193D-01 + Coeff: 0.412D-01 0.329D-02-0.792D-01-0.113D+00-0.572D-01 0.303D+00 + Coeff: 0.874D+00 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.01D-07 MaxDP=1.76D-05 DE=-1.84D-09 OVMax= 4.85D-05 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 4.34D-08 CP: 1.00D+00 1.06D+00 6.82D-01 5.70D-01 9.67D-01 + CP: 3.00D+00 3.00D+00 3.00D+00 2.75D+00 1.85D+00 + CP: 1.41D+00 1.60D+00 1.67D+00 + E= -5223.26004430404 Delta-E= -0.000000001282 Rises=F Damp=F + DIIS: error= 7.51D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.26004430404 IErMin=14 ErrMin= 7.51D-07 + ErrMax= 7.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-10 BMatP= 5.07D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.222D-04 0.158D-02-0.967D-02-0.976D-02-0.189D-01-0.397D-01 + Coeff-Com: 0.224D-01 0.113D+00 0.214D-01-0.114D+00-0.289D+00-0.220D+00 + Coeff-Com: 0.546D+00 0.997D+00 + Coeff: -0.222D-04 0.158D-02-0.967D-02-0.976D-02-0.189D-01-0.397D-01 + Coeff: 0.224D-01 0.113D+00 0.214D-01-0.114D+00-0.289D+00-0.220D+00 + Coeff: 0.546D+00 0.997D+00 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.11D-07 MaxDP=1.91D-05 DE=-1.28D-09 OVMax= 4.81D-05 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 3.20D-08 CP: 1.00D+00 1.06D+00 6.82D-01 5.70D-01 9.69D-01 + CP: 3.00D+00 3.00D+00 3.00D+00 2.84D+00 1.87D+00 + CP: 1.44D+00 1.99D+00 2.69D+00 1.77D+00 + E= -5223.26004430519 Delta-E= -0.000000001144 Rises=F Damp=F + DIIS: error= 5.87D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.26004430519 IErMin=15 ErrMin= 5.87D-07 + ErrMax= 5.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 3.58D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.780D-04 0.201D-02-0.600D-02-0.662D-02-0.132D-01-0.340D-01 + Coeff-Com: -0.143D-01 0.585D-01 0.614D-01 0.100D-01-0.119D+00-0.304D+00 + Coeff-Com: -0.245D+00 0.557D+00 0.105D+01 + Coeff: -0.780D-04 0.201D-02-0.600D-02-0.662D-02-0.132D-01-0.340D-01 + Coeff: -0.143D-01 0.585D-01 0.614D-01 0.100D-01-0.119D+00-0.304D+00 + Coeff: -0.245D+00 0.557D+00 0.105D+01 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.03D-07 MaxDP=1.77D-05 DE=-1.14D-09 OVMax= 5.33D-05 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 4.79D-08 CP: 1.00D+00 1.06D+00 6.82D-01 5.71D-01 9.69D-01 + CP: 3.00D+00 3.00D+00 3.00D+00 2.90D+00 1.88D+00 + CP: 1.46D+00 2.36D+00 3.00D+00 2.83D+00 1.83D+00 + E= -5223.26004430604 Delta-E= -0.000000000855 Rises=F Damp=F + DIIS: error= 4.18D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -5223.26004430604 IErMin=16 ErrMin= 4.18D-07 + ErrMax= 4.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 2.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.232D-04-0.227D-03 0.474D-02 0.446D-02 0.841D-02 0.138D-01 + Coeff-Com: -0.312D-01-0.665D-01 0.221D-01 0.117D+00 0.194D+00 0.223D-01 + Coeff-Com: -0.609D+00-0.523D+00 0.609D+00 0.123D+01 + Coeff: -0.232D-04-0.227D-03 0.474D-02 0.446D-02 0.841D-02 0.138D-01 + Coeff: -0.312D-01-0.665D-01 0.221D-01 0.117D+00 0.194D+00 0.223D-01 + Coeff: -0.609D+00-0.523D+00 0.609D+00 0.123D+01 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.04D-07 MaxDP=1.74D-05 DE=-8.55D-10 OVMax= 6.09D-05 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 4.76D-08 CP: 1.00D+00 1.06D+00 6.82D-01 5.71D-01 9.70D-01 + CP: 3.00D+00 3.00D+00 3.00D+00 2.94D+00 1.89D+00 + CP: 1.48D+00 2.67D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.32D+00 + E= -5223.26004430654 Delta-E= -0.000000000495 Rises=F Damp=F + DIIS: error= 2.30D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -5223.26004430654 IErMin=17 ErrMin= 2.30D-07 + ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-11 BMatP= 1.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.271D-04-0.125D-02 0.636D-02 0.667D-02 0.127D-01 0.279D-01 + Coeff-Com: -0.138D-01-0.776D-01-0.185D-01 0.762D-01 0.200D+00 0.190D+00 + Coeff-Com: -0.265D+00-0.668D+00-0.189D+00 0.852D+00 0.862D+00 + Coeff: 0.271D-04-0.125D-02 0.636D-02 0.667D-02 0.127D-01 0.279D-01 + Coeff: -0.138D-01-0.776D-01-0.185D-01 0.762D-01 0.200D+00 0.190D+00 + Coeff: -0.265D+00-0.668D+00-0.189D+00 0.852D+00 0.862D+00 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.41D-08 MaxDP=1.05D-05 DE=-4.95D-10 OVMax= 4.02D-05 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 3.11D-08 CP: 1.00D+00 1.06D+00 6.82D-01 5.71D-01 9.70D-01 + CP: 3.00D+00 3.00D+00 3.00D+00 2.96D+00 1.90D+00 + CP: 1.49D+00 2.83D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 1.69D+00 + E= -5223.26004430675 Delta-E= -0.000000000211 Rises=F Damp=F + DIIS: error= 1.13D-07 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -5223.26004430675 IErMin=18 ErrMin= 1.13D-07 + ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 5.89D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.197D-04-0.510D-03 0.148D-02 0.176D-02 0.324D-02 0.902D-02 + Coeff-Com: 0.264D-02-0.161D-01-0.146D-01 0.210D-03 0.309D-01 0.784D-01 + Coeff-Com: 0.671D-01-0.138D+00-0.270D+00 0.124D-01 0.359D+00 0.873D+00 + Coeff: 0.197D-04-0.510D-03 0.148D-02 0.176D-02 0.324D-02 0.902D-02 + Coeff: 0.264D-02-0.161D-01-0.146D-01 0.210D-03 0.309D-01 0.784D-01 + Coeff: 0.671D-01-0.138D+00-0.270D+00 0.124D-01 0.359D+00 0.873D+00 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.50D-08 MaxDP=3.68D-06 DE=-2.11D-10 OVMax= 1.61D-05 + + Cycle 19 Pass 1 IDiag 1: + RMSU= 1.35D-08 CP: 1.00D+00 1.06D+00 6.82D-01 5.71D-01 9.70D-01 + CP: 3.00D+00 3.00D+00 3.00D+00 2.97D+00 1.90D+00 + CP: 1.49D+00 2.87D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 1.97D+00 1.47D+00 + E= -5223.26004430671 Delta-E= 0.000000000040 Rises=F Damp=F + DIIS: error= 6.23D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=18 EnMin= -5223.26004430675 IErMin=19 ErrMin= 6.23D-08 + ErrMax= 6.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-12 BMatP= 1.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.233D-06 0.179D-03-0.146D-02-0.139D-02-0.280D-02-0.523D-02 + Coeff-Com: 0.532D-02 0.183D-01-0.293D-03-0.245D-01-0.488D-01-0.247D-01 + Coeff-Com: 0.113D+00 0.153D+00-0.543D-01-0.277D+00-0.130D+00 0.376D+00 + Coeff-Com: 0.905D+00 + Coeff: 0.233D-06 0.179D-03-0.146D-02-0.139D-02-0.280D-02-0.523D-02 + Coeff: 0.532D-02 0.183D-01-0.293D-03-0.245D-01-0.488D-01-0.247D-01 + Coeff: 0.113D+00 0.153D+00-0.543D-01-0.277D+00-0.130D+00 0.376D+00 + Coeff: 0.905D+00 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.40D-08 MaxDP=1.61D-06 DE= 4.00D-11 OVMax= 8.65D-06 + + Cycle 20 Pass 1 IDiag 1: + RMSU= 5.81D-09 CP: 1.00D+00 1.06D+00 6.82D-01 5.71D-01 9.70D-01 + CP: 3.00D+00 3.00D+00 3.00D+00 2.97D+00 1.90D+00 + CP: 1.49D+00 2.89D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 2.09D+00 1.75D+00 1.47D+00 + E= -5223.26004430681 Delta-E= -0.000000000098 Rises=F Damp=F + DIIS: error= 4.18D-08 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.26004430681 IErMin=20 ErrMin= 4.18D-08 + ErrMax= 4.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-12 BMatP= 5.34D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.617D-05 0.270D-03-0.132D-02-0.134D-02-0.270D-02-0.604D-02 + Coeff-Com: 0.212D-02 0.157D-01 0.469D-02-0.138D-01-0.374D-01-0.417D-01 + Coeff-Com: 0.392D-01 0.139D+00 0.662D-01-0.174D+00-0.207D+00-0.779D-01 + Coeff-Com: 0.541D+00 0.755D+00 + Coeff: -0.617D-05 0.270D-03-0.132D-02-0.134D-02-0.270D-02-0.604D-02 + Coeff: 0.212D-02 0.157D-01 0.469D-02-0.138D-01-0.374D-01-0.417D-01 + Coeff: 0.392D-01 0.139D+00 0.662D-01-0.174D+00-0.207D+00-0.779D-01 + Coeff: 0.541D+00 0.755D+00 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.26D-09 MaxDP=7.59D-07 DE=-9.82D-11 OVMax= 4.71D-06 + + SCF Done: E(UPBE1PBE) = -5223.26004431 A.U. after 20 cycles + NFock= 20 Conv=0.83D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7797 S= 0.5147 + = 0.00000000000 + KE= 5.024869070562D+03 PE=-1.955225894561D+04 EE= 5.699514541057D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7797, after 0.7504 + Leave Link 502 at Tue Dec 19 07:40:03 2023, MaxMem= 4718592000 cpu: 3969.4 elap: 111.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24482 LenP2D= 63694. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 07:40:04 2023, MaxMem= 4718592000 cpu: 29.3 elap: 0.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 07:40:04 2023, MaxMem= 4718592000 cpu: 0.3 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 07:40:19 2023, MaxMem= 4718592000 cpu: 522.6 elap: 14.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 5.08023284D-01-2.74966245D+00 2.05234349D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000883723 0.000346780 -0.000339035 + 2 6 0.000355691 -0.000636777 0.000706315 + 3 6 -0.001264497 -0.000178906 -0.000307447 + 4 6 -0.000027666 -0.000630859 0.000826278 + 5 6 -0.000137822 0.000726477 -0.000641671 + 6 6 -0.000842162 0.000943043 -0.001034385 + 7 1 -0.000483263 -0.000011335 -0.000032266 + 8 1 -0.000091839 -0.000084211 0.000130824 + 9 6 0.000022921 0.000636470 -0.000348433 + 10 1 -0.000097832 -0.000113913 0.000268984 + 11 1 -0.000064288 -0.000072500 -0.000066181 + 12 1 -0.000303922 0.000073806 0.000069410 + 13 1 0.000679383 0.000046434 0.000065392 + 14 1 0.000899884 -0.000437719 0.000580616 + 15 53 0.000447989 -0.000218705 0.000396783 + 16 35 0.000085943 0.000095243 0.000017144 + 17 28 -0.000135530 -0.000296479 0.000331844 + 18 7 -0.000060977 -0.000219691 -0.000239105 + 19 6 0.000083370 0.000380756 0.000045766 + 20 6 0.000034908 0.000121393 -0.000114176 + 21 6 0.000086005 -0.000122318 0.000058581 + 22 6 0.000035866 -0.000079925 0.000105943 + 23 6 0.000122879 0.000019613 -0.000097352 + 24 6 0.000015773 0.000081802 -0.000086499 + 25 6 -0.000051661 -0.000088732 -0.000000038 + 26 6 -0.000095894 -0.000000155 -0.000020724 + 27 6 0.000079718 0.000121029 0.000055044 + 28 6 -0.000082503 -0.000101329 -0.000067463 + 29 7 -0.000109459 0.000089723 -0.000115861 + 30 6 -0.000245427 -0.000027570 -0.000080715 + 31 1 -0.000077179 -0.000173996 0.000089310 + 32 1 0.000044281 -0.000011628 -0.000018363 + 33 1 0.000030893 0.000032657 0.000028035 + 34 1 0.000027168 0.000064055 -0.000000975 + 35 1 0.000012036 -0.000002611 -0.000001403 + 36 1 0.000001311 -0.000043053 -0.000037906 + 37 6 0.000131967 0.000019820 -0.000140886 + 38 1 0.000064144 -0.000080149 0.000031231 + 39 1 -0.000011542 -0.000066355 0.000073991 + 40 1 0.000020586 0.000063720 -0.000024549 + 41 1 -0.000037708 -0.000093439 -0.000106533 + 42 1 0.000029946 -0.000028596 0.000047735 + 43 1 0.000024786 -0.000041872 -0.000007260 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001264497 RMS 0.000312842 + Leave Link 716 at Tue Dec 19 07:40:19 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001223121 RMS 0.000237821 + Search for a local minimum. + Step number 4 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + DE= 4.04D-06 DEPred=-4.10D-05 R=-9.86D-02 + Trust test=-9.86D-02 RLast= 7.77D-02 DXMaxT set to 1.30D-01 + ITU= -1 0 1 0 + Eigenvalues --- 0.00462 0.00845 0.00874 0.00875 0.00944 + Eigenvalues --- 0.01514 0.01686 0.01722 0.01785 0.01884 + Eigenvalues --- 0.02002 0.02025 0.02036 0.02059 0.02071 + Eigenvalues --- 0.02085 0.02104 0.02107 0.02164 0.02166 + Eigenvalues --- 0.02185 0.02191 0.02197 0.02199 0.02219 + Eigenvalues --- 0.02222 0.02265 0.02292 0.02319 0.02361 + Eigenvalues --- 0.02415 0.03427 0.04870 0.06658 0.07088 + Eigenvalues --- 0.07154 0.07178 0.07235 0.07504 0.07532 + Eigenvalues --- 0.09666 0.12146 0.13087 0.13968 0.14211 + Eigenvalues --- 0.15109 0.15352 0.15929 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16017 + Eigenvalues --- 0.16227 0.18600 0.20570 0.21761 0.21955 + Eigenvalues --- 0.22101 0.22121 0.23344 0.23541 0.23709 + Eigenvalues --- 0.24243 0.24849 0.24873 0.24938 0.24986 + Eigenvalues --- 0.25039 0.25380 0.32561 0.33259 0.33263 + Eigenvalues --- 0.33278 0.33361 0.33461 0.33541 0.33580 + Eigenvalues --- 0.33635 0.33706 0.33857 0.33880 0.33954 + Eigenvalues --- 0.34149 0.34564 0.34566 0.34686 0.34735 + Eigenvalues --- 0.34807 0.34925 0.35332 0.35445 0.38123 + Eigenvalues --- 0.40259 0.41492 0.42138 0.42341 0.43590 + Eigenvalues --- 0.44216 0.44861 0.45390 0.45971 0.46180 + Eigenvalues --- 0.46327 0.47129 0.47149 0.49609 0.50868 + Eigenvalues --- 0.52902 0.55125 0.55218 + RFO step: Lambda=-5.93867513D-05 EMin= 4.61581622D-03 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00746826 RMS(Int)= 0.00000885 + Iteration 2 RMS(Cart)= 0.00001568 RMS(Int)= 0.00000187 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 + ITry= 1 IFail=0 DXMaxC= 3.71D-02 DCOld= 1.00D+10 DXMaxT= 1.30D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63710 -0.00104 0.00000 -0.00134 -0.00134 2.63576 + R2 2.63609 -0.00052 0.00000 -0.00095 -0.00094 2.63515 + R3 3.94358 -0.00060 0.00000 -0.00287 -0.00287 3.94071 + R4 7.00396 -0.00052 0.00000 -0.00902 -0.00902 6.99494 + R5 2.63425 -0.00077 0.00000 -0.00152 -0.00152 2.63273 + R6 2.06293 -0.00012 0.00000 -0.00025 -0.00025 2.06268 + R7 2.64617 -0.00052 0.00000 -0.00063 -0.00063 2.64554 + R8 2.06660 -0.00013 0.00000 -0.00020 -0.00020 2.06640 + R9 2.64566 -0.00122 0.00000 -0.00183 -0.00183 2.64383 + R10 2.83724 -0.00062 0.00000 -0.00153 -0.00153 2.83571 + R11 2.63407 -0.00033 0.00000 -0.00026 -0.00026 2.63381 + R12 2.06616 -0.00019 0.00000 -0.00035 -0.00035 2.06580 + R13 2.06320 -0.00069 0.00000 -0.00143 -0.00143 2.06178 + R14 2.07675 0.00031 0.00000 0.00062 0.00062 2.07738 + R15 2.08364 0.00008 0.00000 0.00017 0.00017 2.08381 + R16 2.07878 -0.00021 0.00000 -0.00059 -0.00059 2.07819 + R17 8.77700 0.00012 0.00000 -0.00751 -0.00752 8.76948 + R18 4.33571 -0.00011 0.00000 -0.00099 -0.00099 4.33472 + R19 3.73299 0.00015 0.00000 0.00107 0.00107 3.73406 + R20 3.74277 0.00012 0.00000 0.00068 0.00068 3.74345 + R21 2.53819 0.00009 0.00000 0.00006 0.00006 2.53825 + R22 2.54503 0.00007 0.00000 0.00008 0.00008 2.54511 + R23 2.64093 -0.00009 0.00000 -0.00008 -0.00008 2.64085 + R24 2.81757 0.00020 0.00000 0.00048 0.00048 2.81805 + R25 2.62686 0.00004 0.00000 -0.00001 -0.00001 2.62685 + R26 2.06192 -0.00002 0.00000 -0.00005 -0.00005 2.06187 + R27 2.62673 -0.00008 0.00000 -0.00007 -0.00007 2.62666 + R28 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 + R29 2.63457 -0.00019 0.00000 -0.00029 -0.00029 2.63427 + R30 2.05905 0.00003 0.00000 0.00006 0.00006 2.05911 + R31 2.79141 -0.00029 0.00000 -0.00052 -0.00052 2.79090 + R32 2.63608 -0.00008 0.00000 -0.00012 -0.00012 2.63596 + R33 2.54311 0.00000 0.00000 0.00003 0.00003 2.54313 + R34 2.62532 -0.00012 0.00000 -0.00018 -0.00018 2.62514 + R35 2.05899 0.00005 0.00000 0.00010 0.00010 2.05909 + R36 2.62899 -0.00007 0.00000 -0.00014 -0.00014 2.62885 + R37 2.06388 0.00001 0.00000 0.00002 0.00002 2.06391 + R38 2.63975 0.00007 0.00000 0.00014 0.00014 2.63988 + R39 2.06212 0.00000 0.00000 -0.00001 -0.00001 2.06211 + R40 2.53837 0.00012 0.00000 0.00009 0.00009 2.53846 + R41 2.81863 -0.00006 0.00000 -0.00014 -0.00014 2.81849 + R42 2.07943 0.00004 0.00000 0.00012 0.00012 2.07955 + R43 2.08125 0.00003 0.00000 0.00006 0.00006 2.08131 + R44 2.07374 0.00002 0.00000 0.00002 0.00002 2.07377 + R45 2.07965 0.00013 0.00000 0.00019 0.00019 2.07984 + R46 2.08095 0.00001 0.00000 0.00001 0.00001 2.08097 + R47 2.07386 0.00004 0.00000 0.00007 0.00007 2.07393 + A1 2.10331 -0.00008 0.00000 -0.00021 -0.00021 2.10309 + A2 2.08778 0.00023 0.00000 0.00081 0.00081 2.08859 + A3 1.90240 -0.00022 0.00000 -0.00049 -0.00050 1.90190 + A4 2.09207 -0.00015 0.00000 -0.00059 -0.00059 2.09147 + A5 0.99840 -0.00052 0.00000 -0.00122 -0.00122 0.99718 + A6 2.08201 -0.00003 0.00000 0.00017 0.00017 2.08218 + A7 2.10684 -0.00047 0.00000 -0.00301 -0.00301 2.10383 + A8 2.09432 0.00050 0.00000 0.00285 0.00285 2.09717 + A9 2.11821 0.00036 0.00000 0.00103 0.00102 2.11924 + A10 2.07756 -0.00005 0.00000 0.00018 0.00018 2.07773 + A11 2.08738 -0.00031 0.00000 -0.00118 -0.00118 2.08620 + A12 2.06144 -0.00043 0.00000 -0.00166 -0.00166 2.05977 + A13 2.11149 0.00013 0.00000 0.00021 0.00021 2.11170 + A14 2.11005 0.00030 0.00000 0.00147 0.00147 2.11152 + A15 2.11827 0.00032 0.00000 0.00153 0.00153 2.11980 + A16 2.10581 -0.00084 0.00000 -0.00437 -0.00437 2.10144 + A17 2.05902 0.00051 0.00000 0.00281 0.00280 2.06183 + A18 2.08236 -0.00014 0.00000 -0.00070 -0.00070 2.08165 + A19 2.10712 0.00102 0.00000 0.00610 0.00610 2.11322 + A20 2.09371 -0.00088 0.00000 -0.00540 -0.00540 2.08831 + A21 1.94686 0.00003 0.00000 0.00028 0.00028 1.94715 + A22 1.93313 -0.00004 0.00000 0.00000 0.00000 1.93314 + A23 1.94763 -0.00020 0.00000 -0.00096 -0.00096 1.94667 + A24 1.86864 0.00001 0.00000 -0.00052 -0.00052 1.86812 + A25 1.89209 0.00002 0.00000 -0.00021 -0.00021 1.89188 + A26 1.87203 0.00019 0.00000 0.00145 0.00145 1.87349 + A27 1.88345 0.00029 0.00000 -0.00027 -0.00027 1.88318 + A28 1.24971 -0.00016 0.00000 -0.00035 -0.00035 1.24937 + A29 1.34624 -0.00049 0.00000 -0.00018 -0.00018 1.34605 + A30 1.90661 0.00011 0.00000 -0.00047 -0.00047 1.90613 + A31 0.92527 0.00006 0.00000 -0.00002 -0.00002 0.92525 + A32 1.62061 -0.00036 0.00000 0.00004 0.00004 1.62066 + A33 2.43645 0.00010 0.00000 0.00031 0.00031 2.43676 + A34 2.41146 -0.00003 0.00000 -0.00007 -0.00007 2.41139 + A35 1.43203 -0.00009 0.00000 -0.00032 -0.00032 1.43171 + A36 2.18700 0.00013 0.00000 0.00038 0.00037 2.18738 + A37 1.99260 -0.00002 0.00000 0.00000 0.00000 1.99260 + A38 2.10263 -0.00012 0.00000 -0.00029 -0.00029 2.10235 + A39 2.10241 0.00002 0.00000 0.00020 0.00020 2.10262 + A40 2.04561 0.00005 0.00000 0.00005 0.00005 2.04566 + A41 2.13510 -0.00007 0.00000 -0.00027 -0.00027 2.13484 + A42 2.08864 -0.00002 0.00000 -0.00011 -0.00011 2.08852 + A43 2.08543 -0.00021 0.00000 -0.00120 -0.00120 2.08423 + A44 2.10904 0.00022 0.00000 0.00131 0.00131 2.11036 + A45 2.07947 0.00003 0.00000 0.00004 0.00004 2.07951 + A46 2.10322 0.00003 0.00000 0.00028 0.00028 2.10349 + A47 2.10050 -0.00006 0.00000 -0.00032 -0.00032 2.10018 + A48 2.07042 -0.00002 0.00000 -0.00001 -0.00001 2.07041 + A49 2.10428 0.00002 0.00000 -0.00002 -0.00002 2.10426 + A50 2.10843 0.00000 0.00000 0.00003 0.00003 2.10846 + A51 2.12252 0.00010 0.00000 0.00020 0.00020 2.12272 + A52 1.99934 0.00008 0.00000 0.00027 0.00027 1.99961 + A53 2.16104 -0.00018 0.00000 -0.00048 -0.00048 2.16056 + A54 2.16158 -0.00013 0.00000 -0.00038 -0.00038 2.16120 + A55 1.99938 0.00000 0.00000 0.00007 0.00007 1.99945 + A56 2.12202 0.00013 0.00000 0.00031 0.00031 2.12233 + A57 2.07053 0.00000 0.00000 0.00001 0.00001 2.07054 + A58 2.10739 0.00002 0.00000 0.00015 0.00015 2.10754 + A59 2.10526 -0.00002 0.00000 -0.00016 -0.00016 2.10510 + A60 2.07988 -0.00000 0.00000 -0.00007 -0.00007 2.07981 + A61 2.10008 0.00001 0.00000 0.00006 0.00006 2.10013 + A62 2.10321 -0.00000 0.00000 0.00002 0.00002 2.10323 + A63 2.08735 0.00003 0.00000 0.00006 0.00006 2.08741 + A64 2.11124 -0.00001 0.00000 0.00005 0.00005 2.11129 + A65 2.08459 -0.00002 0.00000 -0.00010 -0.00010 2.08448 + A66 2.10332 -0.00000 0.00000 0.00012 0.00012 2.10344 + A67 2.13561 -0.00019 0.00000 -0.00056 -0.00056 2.13505 + A68 2.04408 0.00020 0.00000 0.00046 0.00046 2.04454 + A69 1.98779 0.00006 0.00000 0.00036 0.00036 1.98815 + A70 2.18820 0.00009 0.00000 0.00006 0.00006 2.18826 + A71 2.10296 -0.00016 0.00000 -0.00038 -0.00038 2.10258 + A72 1.93282 -0.00004 0.00000 -0.00045 -0.00045 1.93237 + A73 1.91875 0.00009 0.00000 0.00043 0.00043 1.91918 + A74 1.94655 -0.00008 0.00000 -0.00027 -0.00027 1.94628 + A75 1.84997 -0.00008 0.00000 -0.00065 -0.00065 1.84932 + A76 1.90983 0.00007 0.00000 0.00037 0.00037 1.91020 + A77 1.90325 0.00004 0.00000 0.00056 0.00056 1.90381 + A78 1.92981 -0.00007 0.00000 -0.00031 -0.00031 1.92950 + A79 1.92032 0.00009 0.00000 0.00065 0.00065 1.92097 + A80 1.94756 -0.00001 0.00000 -0.00010 -0.00010 1.94746 + A81 1.84316 0.00003 0.00000 0.00004 0.00004 1.84320 + A82 1.91887 -0.00001 0.00000 -0.00011 -0.00011 1.91875 + A83 1.90109 -0.00003 0.00000 -0.00016 -0.00016 1.90094 + D1 0.02566 0.00004 0.00000 -0.00214 -0.00214 0.02353 + D2 -3.12211 0.00021 0.00000 -0.00056 -0.00056 -3.12268 + D3 -3.10750 -0.00028 0.00000 -0.00260 -0.00261 -3.11010 + D4 0.02791 -0.00010 0.00000 -0.00103 -0.00103 0.02688 + D5 1.11619 -0.00068 0.00000 -0.00381 -0.00381 1.11238 + D6 -2.03159 -0.00050 0.00000 -0.00223 -0.00224 -2.03383 + D7 -0.03417 0.00002 0.00000 0.00269 0.00269 -0.03148 + D8 3.10918 -0.00022 0.00000 -0.00103 -0.00104 3.10814 + D9 3.09897 0.00034 0.00000 0.00317 0.00317 3.10213 + D10 -0.04087 0.00010 0.00000 -0.00056 -0.00057 -0.04143 + D11 -1.67484 0.00054 0.00000 0.00387 0.00387 -1.67097 + D12 1.46851 0.00030 0.00000 0.00015 0.00014 1.46865 + D13 -2.35038 -0.00001 0.00000 0.00064 0.00064 -2.34974 + D14 1.53500 -0.00005 0.00000 0.00031 0.00031 1.53531 + D15 0.03783 -0.00014 0.00000 0.00052 0.00052 0.03835 + D16 -0.34955 -0.00002 0.00000 0.00056 0.00056 -0.34899 + D17 -2.74735 -0.00007 0.00000 0.00023 0.00023 -2.74712 + D18 2.03866 -0.00016 0.00000 0.00044 0.00044 2.03910 + D19 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1.975981 0.000000 + 19 C 4.521108 2.962787 1.343183 0.000000 + 20 C 5.915205 4.258581 2.379245 1.397475 0.000000 + 21 C 6.707633 4.736217 2.767130 2.409987 1.390072 + 22 C 6.345249 4.155366 2.392892 2.758703 2.397173 + 23 C 5.056840 2.810253 1.346814 2.334935 2.734898 + 24 C 5.046438 2.810063 2.376796 3.637607 4.207613 + 25 C 6.324491 4.154085 3.687306 4.855414 5.169957 + 26 C 6.673511 4.735199 4.765691 6.028856 6.485701 + 27 C 5.876579 4.260471 4.863355 6.199937 6.923684 + 28 C 4.491579 2.968143 3.935196 5.267436 6.196633 + 29 N 3.994583 1.980947 2.596789 3.934354 4.860233 + 30 C 3.937392 3.180636 2.420657 1.491247 2.530804 + 31 H 6.522405 5.116985 3.358523 2.154365 1.091097 + 32 H 7.785256 5.827369 3.859100 3.404957 2.160205 + 33 H 7.215712 4.964955 3.376947 3.848093 3.391534 + 34 H 7.197398 4.961550 4.103931 5.084124 5.101326 + 35 H 7.746945 5.825571 5.765825 6.987272 7.320690 + 36 H 6.477270 5.119357 5.907307 7.248056 8.007095 + 37 C 3.912308 3.190594 4.726426 5.970460 7.092071 + 38 H 3.471062 2.975734 2.703282 2.143790 3.281844 + 39 H 3.420098 3.042162 2.734225 2.135007 3.231052 + 40 H 4.877738 4.277569 3.345889 2.151361 2.646424 + 41 H 3.146397 2.867384 4.626058 5.785178 6.996557 + 42 H 3.722169 3.174052 4.744029 5.896284 7.057710 + 43 H 4.822563 4.278054 5.775741 7.042365 8.129819 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389968 0.000000 + 23 C 2.394121 1.393998 0.000000 + 24 C 3.780070 2.532673 1.476878 0.000000 + 25 C 4.415103 3.029211 2.533883 1.394890 0.000000 + 26 C 5.795239 4.413357 3.780503 2.394291 1.389166 + 27 C 6.484333 5.167737 4.208295 2.735548 2.397601 + 28 C 6.024912 4.851571 3.636708 2.334278 2.758137 + 29 N 4.762661 3.684321 2.375810 1.345769 2.392506 + 30 C 3.794697 4.248605 3.676509 4.785571 6.107612 + 31 H 2.163615 3.395157 3.825536 5.296826 6.250605 + 32 H 1.091975 2.158104 3.391201 4.682889 5.104949 + 33 H 2.158625 1.089634 2.164796 2.788941 2.744690 + 34 H 4.100949 2.745950 2.789662 2.165033 1.089624 + 35 H 6.491423 5.103916 4.683742 3.391654 2.157519 + 36 H 7.572019 6.248075 5.297490 3.826264 3.395812 + 37 C 7.149554 6.101267 4.782604 3.675149 4.248274 + 38 H 4.454063 4.747139 3.996632 4.907781 6.266575 + 39 H 4.397814 4.712113 4.001651 4.952603 6.290338 + 40 H 4.031235 4.789513 4.482519 5.719312 6.987839 + 41 H 7.201167 6.261398 4.896179 3.980467 4.741221 + 42 H 7.222486 6.274539 4.951158 4.011273 4.715059 + 43 H 8.105938 6.984316 5.718082 4.482388 4.791346 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391128 0.000000 + 28 C 2.409678 1.396966 0.000000 + 29 N 2.766743 2.379460 1.343296 0.000000 + 30 C 7.157882 7.100869 5.975656 4.729188 0.000000 + 31 H 7.573883 8.007335 7.244604 5.904063 2.748242 + 32 H 6.490275 7.317921 6.982140 5.762174 4.686845 + 33 H 4.097431 5.097999 5.080327 4.101698 5.337450 + 34 H 2.158406 3.392350 3.847499 3.376093 6.464765 + 35 H 1.092174 2.161165 3.404847 3.858898 8.177129 + 36 H 2.165231 1.091221 2.154166 3.358852 8.082844 + 37 C 3.795234 2.530718 1.491480 2.420128 6.352291 + 38 H 7.196494 6.987272 5.781442 4.636061 1.100452 + 39 H 7.255693 7.098613 5.923589 4.749273 1.101383 + 40 H 8.110520 8.134787 7.044765 5.777071 1.097390 + 41 H 4.461397 3.297599 2.142055 2.680054 5.990103 + 42 H 4.390265 3.214454 2.136365 2.753330 6.158737 + 43 H 4.035117 2.649763 2.152466 3.345185 7.446646 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505204 0.000000 + 33 H 4.307537 2.495519 0.000000 + 34 H 6.133317 4.587974 2.097140 0.000000 + 35 H 8.396562 7.064258 4.584598 2.495560 0.000000 + 36 H 9.088357 8.393037 6.129513 4.308804 2.507067 + 37 C 8.073053 8.167447 6.459607 5.337091 4.687874 + 38 H 3.554000 5.383594 5.811980 6.741551 8.245488 + 39 H 3.487499 5.311887 5.772973 6.723101 8.290975 + 40 H 2.403054 4.736712 5.866217 7.233167 9.100227 + 41 H 7.925219 8.252446 6.734113 5.804713 5.395698 + 42 H 7.987960 8.252432 6.714047 5.776829 5.301068 + 43 H 9.129308 9.094635 7.230632 5.868327 4.741668 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.748419 0.000000 + 38 H 7.909603 5.978411 0.000000 + 39 H 8.038924 6.184612 1.757982 0.000000 + 40 H 9.134772 7.444139 1.794258 1.790953 0.000000 + 41 H 3.583195 1.100606 5.668672 5.648677 7.081475 + 42 H 3.458480 1.101200 5.612617 6.111550 7.220514 + 43 H 2.408175 1.097474 7.068526 7.252460 8.539529 + 41 42 43 + 41 H 0.000000 + 42 H 1.753894 0.000000 + 43 H 1.799864 1.789035 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.21D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.851426 -1.195521 -1.481748 + 2 6 0 0.432824 -2.458713 -1.063961 + 3 6 0 -0.899884 -2.826663 -1.235579 + 4 6 0 -1.826409 -1.958989 -1.825984 + 5 6 0 -1.384303 -0.688790 -2.211332 + 6 6 0 -0.057675 -0.297400 -2.039809 + 7 1 0 1.140183 -3.155718 -0.610921 + 8 1 0 -1.223896 -3.817379 -0.905092 + 9 6 0 -3.244477 -2.388338 -2.063720 + 10 1 0 -3.943550 -1.545596 -1.966025 + 11 1 0 -3.365113 -2.791661 -3.082906 + 12 1 0 -3.550824 -3.176676 -1.360807 + 13 1 0 -2.082581 0.032235 -2.644422 + 14 1 0 0.252908 0.704112 -2.341292 + 15 53 0 2.855264 -0.653851 -1.282158 + 16 35 0 -1.653284 3.000147 -0.929565 + 17 28 0 -0.912106 1.376914 0.511767 + 18 7 0 0.732061 0.857778 1.477020 + 19 6 0 1.850673 1.596775 1.559060 + 20 6 0 2.972178 1.111914 2.237346 + 21 6 0 2.936028 -0.154570 2.809194 + 22 6 0 1.775596 -0.912323 2.703278 + 23 6 0 0.680856 -0.367346 2.034117 + 24 6 0 -0.623209 -1.047912 1.902166 + 25 6 0 -0.881985 -2.330776 2.384880 + 26 6 0 -2.161128 -2.852110 2.237285 + 27 6 0 -3.141700 -2.078983 1.624105 + 28 6 0 -2.821587 -0.801994 1.156837 + 29 7 0 -1.575740 -0.318385 1.292602 + 30 6 0 1.839135 2.928081 0.887266 + 31 1 0 3.869296 1.729786 2.299840 + 32 1 0 3.808135 -0.551764 3.332718 + 33 1 0 1.721419 -1.907358 3.144044 + 34 1 0 -0.097154 -2.913991 2.865692 + 35 1 0 -2.393720 -3.854557 2.603132 + 36 1 0 -4.159290 -2.454355 1.504233 + 37 6 0 -3.831166 0.088903 0.515304 + 38 1 0 0.996765 3.538189 1.246675 + 39 1 0 1.681170 2.801565 -0.195363 + 40 1 0 2.779098 3.470007 1.051735 + 41 1 0 -3.456272 0.466947 -0.447957 + 42 1 0 -3.998298 0.981005 1.138893 + 43 1 0 -4.788749 -0.426604 0.367873 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1742583 0.1343070 0.1198468 + Leave Link 202 at Tue Dec 19 07:40:19 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.7733252835 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0722462983 Hartrees. + Nuclear repulsion after empirical dispersion term = 3606.7010789852 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 07:40:19 2023, MaxMem= 4718592000 cpu: 0.7 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24483 LenP2D= 63720. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.26D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 07:40:20 2023, MaxMem= 4718592000 cpu: 20.7 elap: 0.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 07:40:20 2023, MaxMem= 4718592000 cpu: 2.2 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999991 -0.004095 -0.000238 0.000911 Ang= -0.48 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7797 S= 0.5147 + Generating alternative initial guess. + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -5223.55017215382 + Leave Link 401 at Tue Dec 19 07:40:22 2023, MaxMem= 4718592000 cpu: 49.3 elap: 1.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.26000702851 + DIIS: error= 2.46D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.26000702851 IErMin= 1 ErrMin= 2.46D-04 + ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 1.67D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.472 Goal= None Shift= 0.000 + Gap= 0.445 Goal= None Shift= 0.000 + RMSDP=2.89D-05 MaxDP=1.55D-03 OVMax= 1.88D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.88D-05 CP: 1.00D+00 + E= -5223.26007626114 Delta-E= -0.000069232630 Rises=F Damp=F + DIIS: error= 3.82D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.26007626114 IErMin= 2 ErrMin= 3.82D-05 + ErrMax= 3.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-06 BMatP= 1.67D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.442D-01 0.104D+01 + Coeff: -0.442D-01 0.104D+01 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=6.01D-06 MaxDP=3.19D-04 DE=-6.92D-05 OVMax= 8.27D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.98D-06 CP: 1.00D+00 1.02D+00 + E= -5223.26007497467 Delta-E= 0.000001286471 Rises=F Damp=F + DIIS: error= 7.91D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -5223.26007626114 IErMin= 2 ErrMin= 3.82D-05 + ErrMax= 7.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-05 BMatP= 4.42D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.509D-01 0.752D+00 0.299D+00 + Coeff: -0.509D-01 0.752D+00 0.299D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.67D-06 MaxDP=2.90D-04 DE= 1.29D-06 OVMax= 1.03D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.30D-06 CP: 1.00D+00 1.04D+00 5.39D-01 + E= -5223.26007748387 Delta-E= -0.000002509203 Rises=F Damp=F + DIIS: error= 4.14D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.26007748387 IErMin= 2 ErrMin= 3.82D-05 + ErrMax= 4.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-06 BMatP= 4.42D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.362D-01 0.460D+00 0.265D+00 0.311D+00 + Coeff: -0.362D-01 0.460D+00 0.265D+00 0.311D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.52D-06 MaxDP=1.26D-04 DE=-2.51D-06 OVMax= 4.30D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.13D-06 CP: 1.00D+00 1.06D+00 4.83D-01 6.09D-01 + E= -5223.26007800320 Delta-E= -0.000000519331 Rises=F Damp=F + DIIS: error= 7.44D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.26007800320 IErMin= 5 ErrMin= 7.44D-06 + ErrMax= 7.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 4.42D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.977D-02 0.984D-01 0.937D-01 0.205D+00 0.612D+00 + Coeff: -0.977D-02 0.984D-01 0.937D-01 0.205D+00 0.612D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.93D-07 MaxDP=3.83D-05 DE=-5.19D-07 OVMax= 7.05D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 5.46D-07 CP: 1.00D+00 1.06D+00 5.03D-01 5.92D-01 8.32D-01 + E= -5223.26007804004 Delta-E= -0.000000036842 Rises=F Damp=F + DIIS: error= 4.86D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26007804004 IErMin= 6 ErrMin= 4.86D-06 + ErrMax= 4.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-08 BMatP= 2.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.424D-03-0.128D-01 0.165D-01 0.849D-01 0.388D+00 0.524D+00 + Coeff: -0.424D-03-0.128D-01 0.165D-01 0.849D-01 0.388D+00 0.524D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.22D-07 MaxDP=1.97D-05 DE=-3.68D-08 OVMax= 4.92D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.90D-07 CP: 1.00D+00 1.06D+00 5.16D-01 6.51D-01 8.69D-01 + CP: 6.36D-01 + E= -5223.26007805291 Delta-E= -0.000000012868 Rises=F Damp=F + DIIS: error= 1.91D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26007805291 IErMin= 7 ErrMin= 1.91D-06 + ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-09 BMatP= 4.35D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.881D-03-0.193D-01-0.557D-03 0.264D-01 0.159D+00 0.300D+00 + Coeff-Com: 0.534D+00 + Coeff: 0.881D-03-0.193D-01-0.557D-03 0.264D-01 0.159D+00 0.300D+00 + Coeff: 0.534D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.14D-07 MaxDP=9.22D-06 DE=-1.29D-08 OVMax= 4.00D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.02D-07 CP: 1.00D+00 1.06D+00 5.19D-01 6.56D-01 8.76D-01 + CP: 7.18D-01 9.33D-01 + E= -5223.26007805598 Delta-E= -0.000000003065 Rises=F Damp=F + DIIS: error= 1.72D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.26007805598 IErMin= 8 ErrMin= 1.72D-06 + ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 5.30D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.458D-03-0.564D-02-0.341D-02-0.615D-02-0.729D-02 0.175D-01 + Coeff-Com: 0.228D+00 0.777D+00 + Coeff: 0.458D-03-0.564D-02-0.341D-02-0.615D-02-0.729D-02 0.175D-01 + Coeff: 0.228D+00 0.777D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.04D-07 MaxDP=1.17D-05 DE=-3.06D-09 OVMax= 5.33D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 6.52D-08 CP: 1.00D+00 1.06D+00 5.20D-01 6.58D-01 8.99D-01 + CP: 7.47D-01 1.26D+00 1.41D+00 + E= -5223.26007805843 Delta-E= -0.000000002450 Rises=F Damp=F + DIIS: error= 1.47D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26007805843 IErMin= 9 ErrMin= 1.47D-06 + ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 1.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.402D-03 0.122D-01-0.258D-02-0.242D-01-0.139D+00-0.237D+00 + Coeff-Com: -0.288D+00 0.525D+00 0.115D+01 + Coeff: -0.402D-03 0.122D-01-0.258D-02-0.242D-01-0.139D+00-0.237D+00 + Coeff: -0.288D+00 0.525D+00 0.115D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.83D-07 MaxDP=2.24D-05 DE=-2.45D-09 OVMax= 1.02D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.85D-08 CP: 1.00D+00 1.06D+00 5.20D-01 6.67D-01 9.12D-01 + CP: 8.25D-01 1.85D+00 2.58D+00 1.65D+00 + E= -5223.26007806209 Delta-E= -0.000000003663 Rises=F Damp=F + DIIS: error= 9.82D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26007806209 IErMin=10 ErrMin= 9.82D-07 + ErrMax= 9.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-10 BMatP= 1.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.723D-03 0.152D-01 0.865D-03-0.155D-01-0.114D+00-0.211D+00 + Coeff-Com: -0.435D+00-0.221D+00 0.943D+00 0.104D+01 + Coeff: -0.723D-03 0.152D-01 0.865D-03-0.155D-01-0.114D+00-0.211D+00 + Coeff: -0.435D+00-0.221D+00 0.943D+00 0.104D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.21D-07 MaxDP=2.67D-05 DE=-3.66D-09 OVMax= 1.23D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.07D-07 CP: 1.00D+00 1.06D+00 5.21D-01 6.72D-01 9.29D-01 + CP: 9.23D-01 2.52D+00 3.00D+00 2.92D+00 1.56D+00 + E= -5223.26007806482 Delta-E= -0.000000002736 Rises=F Damp=F + DIIS: error= 4.10D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26007806482 IErMin=11 ErrMin= 4.10D-07 + ErrMax= 4.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 6.49D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.301D-03 0.444D-02 0.206D-02 0.148D-03-0.113D-01-0.293D-01 + Coeff-Com: -0.160D+00-0.411D+00 0.883D-01 0.728D+00 0.790D+00 + Coeff: -0.301D-03 0.444D-02 0.206D-02 0.148D-03-0.113D-01-0.293D-01 + Coeff: -0.160D+00-0.411D+00 0.883D-01 0.728D+00 0.790D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.32D-07 MaxDP=1.52D-05 DE=-2.74D-09 OVMax= 7.17D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 5.70D-08 CP: 1.00D+00 1.06D+00 5.21D-01 6.78D-01 9.35D-01 + CP: 9.72D-01 2.91D+00 3.00D+00 3.00D+00 2.30D+00 + CP: 1.72D+00 + E= -5223.26007806561 Delta-E= -0.000000000782 Rises=F Damp=F + DIIS: error= 1.96D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.26007806561 IErMin=12 ErrMin= 1.96D-07 + ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 2.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.282D-04-0.176D-02 0.129D-02 0.366D-02 0.284D-01 0.438D-01 + Coeff-Com: 0.278D-01-0.194D+00-0.217D+00 0.142D+00 0.477D+00 0.690D+00 + Coeff: 0.282D-04-0.176D-02 0.129D-02 0.366D-02 0.284D-01 0.438D-01 + Coeff: 0.278D-01-0.194D+00-0.217D+00 0.142D+00 0.477D+00 0.690D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.01D-08 MaxDP=5.35D-06 DE=-7.82D-10 OVMax= 2.44D-05 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.93D-08 CP: 1.00D+00 1.06D+00 5.22D-01 6.78D-01 9.41D-01 + CP: 9.87D-01 3.00D+00 3.00D+00 3.00D+00 2.62D+00 + CP: 2.01D+00 1.28D+00 + E= -5223.26007806575 Delta-E= -0.000000000146 Rises=F Damp=F + DIIS: error= 1.32D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.26007806575 IErMin=13 ErrMin= 1.32D-07 + ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 1.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.749D-04-0.175D-02 0.192D-03 0.151D-02 0.160D-01 0.266D-01 + Coeff-Com: 0.452D-01-0.127D-01-0.121D+00-0.832D-01 0.700D-01 0.345D+00 + Coeff-Com: 0.715D+00 + Coeff: 0.749D-04-0.175D-02 0.192D-03 0.151D-02 0.160D-01 0.266D-01 + Coeff: 0.452D-01-0.127D-01-0.121D+00-0.832D-01 0.700D-01 0.345D+00 + Coeff: 0.715D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.86D-08 MaxDP=1.77D-06 DE=-1.46D-10 OVMax= 8.30D-06 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 1.06D-08 CP: 1.00D+00 1.06D+00 5.21D-01 6.78D-01 9.42D-01 + CP: 9.93D-01 3.00D+00 3.00D+00 3.00D+00 2.75D+00 + CP: 2.10D+00 1.40D+00 1.33D+00 + E= -5223.26007806582 Delta-E= -0.000000000069 Rises=F Damp=F + DIIS: error= 1.12D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.26007806582 IErMin=14 ErrMin= 1.12D-07 + ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-12 BMatP= 1.98D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.209D-04-0.119D-03-0.280D-03-0.806D-03-0.264D-02-0.380D-02 + Coeff-Com: 0.796D-02 0.570D-01 0.213D-01-0.799D-01-0.127D+00-0.780D-01 + Coeff-Com: 0.329D+00 0.877D+00 + Coeff: 0.209D-04-0.119D-03-0.280D-03-0.806D-03-0.264D-02-0.380D-02 + Coeff: 0.796D-02 0.570D-01 0.213D-01-0.799D-01-0.127D+00-0.780D-01 + Coeff: 0.329D+00 0.877D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.32D-08 MaxDP=2.02D-06 DE=-6.91D-11 OVMax= 6.79D-06 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 6.74D-09 CP: 1.00D+00 1.06D+00 5.21D-01 6.79D-01 9.41D-01 + CP: 9.95D-01 3.00D+00 3.00D+00 3.00D+00 2.84D+00 + CP: 2.15D+00 1.45D+00 1.67D+00 1.51D+00 + E= -5223.26007806587 Delta-E= -0.000000000047 Rises=F Damp=F + DIIS: error= 9.98D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.26007806587 IErMin=15 ErrMin= 9.98D-08 + ErrMax= 9.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-12 BMatP= 9.52D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.227D-04 0.720D-03-0.141D-03-0.130D-02-0.831D-02-0.139D-01 + Coeff-Com: -0.170D-01 0.310D-01 0.626D-01 0.335D-02-0.886D-01-0.187D+00 + Coeff-Com: -0.155D+00 0.456D+00 0.918D+00 + Coeff: -0.227D-04 0.720D-03-0.141D-03-0.130D-02-0.831D-02-0.139D-01 + Coeff: -0.170D-01 0.310D-01 0.626D-01 0.335D-02-0.886D-01-0.187D+00 + Coeff: -0.155D+00 0.456D+00 0.918D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.13D-08 MaxDP=2.17D-06 DE=-4.73D-11 OVMax= 5.87D-06 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 4.64D-09 CP: 1.00D+00 1.06D+00 5.21D-01 6.79D-01 9.41D-01 + CP: 9.95D-01 3.00D+00 3.00D+00 3.00D+00 2.89D+00 + CP: 2.17D+00 1.49D+00 1.92D+00 2.08D+00 1.77D+00 + E= -5223.26007806585 Delta-E= 0.000000000016 Rises=F Damp=F + DIIS: error= 7.94D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=15 EnMin= -5223.26007806587 IErMin=16 ErrMin= 7.94D-08 + ErrMax= 7.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-12 BMatP= 6.29D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.322D-04 0.568D-03 0.218D-03-0.353D-03-0.304D-02-0.617D-02 + Coeff-Com: -0.187D-01-0.294D-01 0.220D-01 0.722D-01 0.520D-01-0.465D-01 + Coeff-Com: -0.357D+00-0.399D+00 0.588D+00 0.113D+01 + Coeff: -0.322D-04 0.568D-03 0.218D-03-0.353D-03-0.304D-02-0.617D-02 + Coeff: -0.187D-01-0.294D-01 0.220D-01 0.722D-01 0.520D-01-0.465D-01 + Coeff: -0.357D+00-0.399D+00 0.588D+00 0.113D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.35D-08 MaxDP=2.92D-06 DE= 1.64D-11 OVMax= 7.02D-06 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 3.41D-09 CP: 1.00D+00 1.06D+00 5.21D-01 6.79D-01 9.41D-01 + CP: 9.96D-01 3.00D+00 3.00D+00 3.00D+00 2.94D+00 + CP: 2.19D+00 1.53D+00 2.19D+00 2.70D+00 3.00D+00 + CP: 1.88D+00 + E= -5223.26007806586 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 5.99D-08 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=15 EnMin= -5223.26007806587 IErMin=17 ErrMin= 5.99D-08 + ErrMax= 5.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-12 BMatP= 4.11D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.398D-05-0.425D-03 0.282D-03 0.121D-02 0.723D-02 0.114D-01 + Coeff-Com: 0.666D-02-0.547D-01-0.570D-01 0.433D-01 0.136D+00 0.190D+00 + Coeff-Com: -0.380D-01-0.738D+00-0.623D+00 0.686D+00 0.143D+01 + Coeff: 0.398D-05-0.425D-03 0.282D-03 0.121D-02 0.723D-02 0.114D-01 + Coeff: 0.666D-02-0.547D-01-0.570D-01 0.433D-01 0.136D+00 0.190D+00 + Coeff: -0.380D-01-0.738D+00-0.623D+00 0.686D+00 0.143D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.79D-08 MaxDP=4.11D-06 DE=-3.64D-12 OVMax= 9.37D-06 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 1.24D-08 CP: 1.00D+00 1.06D+00 5.21D-01 6.79D-01 9.41D-01 + CP: 9.96D-01 3.00D+00 3.00D+00 3.00D+00 2.98D+00 + CP: 2.21D+00 1.56D+00 2.48D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 2.46D+00 + E= -5223.26007806588 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 2.80D-08 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -5223.26007806588 IErMin=18 ErrMin= 2.80D-08 + ErrMax= 2.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-13 BMatP= 2.01D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.119D-04-0.410D-03 0.695D-04 0.837D-03 0.502D-02 0.829D-02 + Coeff-Com: 0.913D-02-0.232D-01-0.369D-01 0.218D-02 0.615D-01 0.121D+00 + Coeff-Com: 0.917D-01-0.303D+00-0.523D+00 0.409D-01 0.805D+00 0.740D+00 + Coeff: 0.119D-04-0.410D-03 0.695D-04 0.837D-03 0.502D-02 0.829D-02 + Coeff: 0.913D-02-0.232D-01-0.369D-01 0.218D-02 0.615D-01 0.121D+00 + Coeff: 0.917D-01-0.303D+00-0.523D+00 0.409D-01 0.805D+00 0.740D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.46D-09 MaxDP=1.50D-06 DE=-2.91D-11 OVMax= 3.45D-06 + + Cycle 19 Pass 1 IDiag 1: + RMSU= 2.50D-09 CP: 1.00D+00 1.06D+00 5.21D-01 6.79D-01 9.41D-01 + CP: 9.96D-01 3.00D+00 3.00D+00 3.00D+00 2.99D+00 + CP: 2.22D+00 1.57D+00 2.58D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 3.00D+00 1.40D+00 + E= -5223.26007806588 Delta-E= 0.000000000009 Rises=F Damp=F + DIIS: error= 1.71D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=18 EnMin= -5223.26007806588 IErMin=19 ErrMin= 1.71D-08 + ErrMax= 1.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-13 BMatP= 7.65D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.598D-05-0.110D-03-0.688D-04 0.140D-03 0.618D-03 0.130D-02 + Coeff-Com: 0.342D-02 0.312D-02-0.332D-02-0.127D-01-0.699D-02 0.119D-01 + Coeff-Com: 0.671D-01 0.508D-01-0.103D+00-0.193D+00 0.107D-01 0.419D+00 + Coeff-Com: 0.751D+00 + Coeff: 0.598D-05-0.110D-03-0.688D-04 0.140D-03 0.618D-03 0.130D-02 + Coeff: 0.342D-02 0.312D-02-0.332D-02-0.127D-01-0.699D-02 0.119D-01 + Coeff: 0.671D-01 0.508D-01-0.103D+00-0.193D+00 0.107D-01 0.419D+00 + Coeff: 0.751D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.83D-09 MaxDP=6.27D-07 DE= 9.09D-12 OVMax= 1.53D-06 + + SCF Done: E(UPBE1PBE) = -5223.26007807 A.U. after 19 cycles + NFock= 19 Conv=0.28D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7797 S= 0.5147 + = 0.00000000000 + KE= 5.024882916762D+03 PE=-1.955643500696D+04 EE= 5.701590933143D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7797, after 0.7504 + Leave Link 502 at Tue Dec 19 07:42:11 2023, MaxMem= 4718592000 cpu: 3912.8 elap: 109.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24483 LenP2D= 63720. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 07:42:12 2023, MaxMem= 4718592000 cpu: 26.6 elap: 0.8 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 07:42:12 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 07:42:27 2023, MaxMem= 4718592000 cpu: 528.5 elap: 14.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 5.03056005D-01-2.76458479D+00 2.03390704D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000191806 -0.000001394 -0.000227137 + 2 6 0.000258494 -0.000180222 0.000290255 + 3 6 -0.000317949 0.000027330 -0.000112144 + 4 6 0.000044863 -0.000253962 0.000250719 + 5 6 -0.000116389 0.000252594 -0.000107730 + 6 6 -0.000323211 0.000411476 -0.000259266 + 7 1 -0.000136202 -0.000017800 -0.000037640 + 8 1 -0.000002321 -0.000021414 0.000021420 + 9 6 0.000010760 0.000119188 -0.000106743 + 10 1 -0.000025041 -0.000073405 -0.000007924 + 11 1 0.000031016 0.000006236 -0.000039079 + 12 1 -0.000076093 0.000041171 0.000058636 + 13 1 0.000185542 -0.000010551 0.000018588 + 14 1 0.000244661 -0.000184385 0.000161046 + 15 53 0.000117013 0.000029328 0.000052200 + 16 35 0.000006017 0.000039166 0.000097890 + 17 28 -0.000031860 -0.000167161 0.000180044 + 18 7 -0.000063177 -0.000095747 -0.000070467 + 19 6 0.000032994 0.000103016 -0.000011198 + 20 6 0.000017276 0.000041644 -0.000046302 + 21 6 0.000022871 -0.000022724 0.000025782 + 22 6 0.000000200 -0.000012739 0.000005172 + 23 6 0.000021577 0.000011066 -0.000006822 + 24 6 -0.000011566 0.000020496 -0.000016460 + 25 6 -0.000010921 -0.000015674 -0.000008585 + 26 6 -0.000010926 -0.000013115 -0.000019575 + 27 6 0.000020292 0.000038416 0.000027795 + 28 6 -0.000024801 -0.000048442 -0.000070303 + 29 7 -0.000016091 0.000014860 -0.000109846 + 30 6 -0.000072586 0.000006972 -0.000009790 + 31 1 -0.000023199 -0.000053696 0.000026901 + 32 1 0.000009895 -0.000001162 -0.000007671 + 33 1 -0.000006366 0.000009665 0.000011008 + 34 1 0.000009772 0.000008340 0.000006244 + 35 1 0.000002842 0.000003857 0.000008938 + 36 1 -0.000000669 -0.000008437 -0.000001521 + 37 6 0.000005537 0.000024352 -0.000000412 + 38 1 0.000024399 -0.000035604 0.000003874 + 39 1 -0.000003766 -0.000013760 0.000012354 + 40 1 0.000011940 0.000019263 -0.000003772 + 41 1 -0.000012836 0.000019730 0.000002524 + 42 1 0.000017697 -0.000007794 0.000025253 + 43 1 -0.000001495 -0.000008975 -0.000006253 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000411476 RMS 0.000101681 + Leave Link 716 at Tue Dec 19 07:42:27 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000344313 RMS 0.000060997 + Search for a local minimum. + Step number 5 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + DE= -3.38D-05 DEPred=-2.97D-05 R= 1.14D+00 + TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 2.1802D-01 7.6564D-02 + Trust test= 1.14D+00 RLast= 2.55D-02 DXMaxT set to 1.30D-01 + ITU= 1 -1 0 1 0 + Eigenvalues --- 0.00334 0.00846 0.00872 0.00875 0.00966 + Eigenvalues --- 0.01514 0.01687 0.01724 0.01785 0.01874 + Eigenvalues --- 0.02004 0.02026 0.02037 0.02060 0.02075 + Eigenvalues --- 0.02092 0.02103 0.02120 0.02163 0.02166 + Eigenvalues --- 0.02184 0.02190 0.02197 0.02199 0.02219 + Eigenvalues --- 0.02222 0.02265 0.02304 0.02325 0.02353 + Eigenvalues --- 0.02467 0.03500 0.04872 0.06729 0.07094 + Eigenvalues --- 0.07158 0.07181 0.07246 0.07501 0.07531 + Eigenvalues --- 0.09670 0.12630 0.13286 0.13506 0.14083 + Eigenvalues --- 0.14917 0.15498 0.15911 0.15992 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16024 + Eigenvalues --- 0.16124 0.17158 0.20683 0.21739 0.22089 + Eigenvalues --- 0.22110 0.22187 0.23012 0.23483 0.23656 + Eigenvalues --- 0.23858 0.24857 0.24881 0.24953 0.24974 + Eigenvalues --- 0.25008 0.25457 0.32450 0.33258 0.33260 + Eigenvalues --- 0.33275 0.33367 0.33460 0.33520 0.33542 + Eigenvalues --- 0.33638 0.33740 0.33849 0.33879 0.33954 + Eigenvalues --- 0.34146 0.34564 0.34567 0.34686 0.34736 + Eigenvalues --- 0.34808 0.34926 0.35339 0.35497 0.38845 + Eigenvalues --- 0.40256 0.41499 0.42139 0.42344 0.43597 + Eigenvalues --- 0.44214 0.44852 0.45546 0.46017 0.46181 + Eigenvalues --- 0.46329 0.47127 0.47149 0.49603 0.50051 + Eigenvalues --- 0.52898 0.55113 0.55229 + RFO step: Lambda=-1.70689826D-05 EMin= 3.34464225D-03 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00843113 RMS(Int)= 0.00004987 + Iteration 2 RMS(Cart)= 0.00005654 RMS(Int)= 0.00000100 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 + ITry= 1 IFail=0 DXMaxC= 5.87D-02 DCOld= 1.00D+10 DXMaxT= 1.30D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63576 -0.00013 0.00000 -0.00044 -0.00044 2.63533 + R2 2.63515 -0.00013 0.00000 -0.00005 -0.00004 2.63510 + R3 3.94071 -0.00010 0.00000 -0.00085 -0.00085 3.93986 + R4 6.99494 -0.00001 0.00000 0.00397 0.00397 6.99891 + R5 2.63273 -0.00024 0.00000 -0.00026 -0.00026 2.63247 + R6 2.06268 -0.00003 0.00000 -0.00024 -0.00024 2.06244 + R7 2.64554 -0.00009 0.00000 -0.00045 -0.00045 2.64509 + R8 2.06640 -0.00001 0.00000 0.00005 0.00005 2.06645 + R9 2.64383 -0.00020 0.00000 -0.00040 -0.00041 2.64343 + R10 2.83571 -0.00014 0.00000 -0.00030 -0.00030 2.83541 + R11 2.63381 -0.00001 0.00000 -0.00010 -0.00010 2.63371 + R12 2.06580 -0.00003 0.00000 -0.00037 -0.00037 2.06543 + R13 2.06178 -0.00017 0.00000 -0.00109 -0.00109 2.06069 + R14 2.07738 0.00002 0.00000 -0.00006 -0.00006 2.07732 + R15 2.08381 0.00002 0.00000 0.00011 0.00011 2.08392 + R16 2.07819 -0.00004 0.00000 -0.00009 -0.00009 2.07811 + R17 8.76948 0.00004 0.00000 0.01098 0.01097 8.78046 + R18 4.33472 0.00000 0.00000 0.00059 0.00059 4.33530 + R19 3.73406 0.00006 0.00000 -0.00023 -0.00023 3.73383 + R20 3.74345 0.00002 0.00000 -0.00010 -0.00010 3.74335 + R21 2.53825 0.00003 0.00000 0.00014 0.00014 2.53838 + R22 2.54511 0.00001 0.00000 0.00007 0.00007 2.54518 + R23 2.64085 -0.00002 0.00000 -0.00009 -0.00009 2.64075 + R24 2.81805 0.00004 0.00000 0.00009 0.00009 2.81814 + R25 2.62685 -0.00000 0.00000 0.00006 0.00006 2.62692 + R26 2.06187 -0.00001 0.00000 0.00001 0.00001 2.06189 + R27 2.62666 -0.00003 0.00000 -0.00012 -0.00012 2.62654 + R28 2.06353 0.00000 0.00000 -0.00002 -0.00002 2.06351 + R29 2.63427 -0.00002 0.00000 -0.00003 -0.00003 2.63425 + R30 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 + R31 2.79090 -0.00007 0.00000 -0.00012 -0.00012 2.79078 + R32 2.63596 -0.00000 0.00000 0.00002 0.00002 2.63598 + R33 2.54313 -0.00000 0.00000 0.00004 0.00004 2.54318 + R34 2.62514 -0.00001 0.00000 -0.00006 -0.00006 2.62508 + R35 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 + R36 2.62885 -0.00002 0.00000 -0.00004 -0.00004 2.62881 + R37 2.06391 0.00000 0.00000 0.00001 0.00001 2.06392 + R38 2.63988 0.00001 0.00000 0.00000 0.00000 2.63989 + R39 2.06211 0.00000 0.00000 0.00002 0.00002 2.06213 + R40 2.53846 -0.00000 0.00000 0.00001 0.00001 2.53847 + R41 2.81849 -0.00001 0.00000 -0.00001 -0.00001 2.81848 + R42 2.07955 0.00001 0.00000 0.00004 0.00004 2.07959 + R43 2.08131 0.00001 0.00000 0.00004 0.00004 2.08135 + R44 2.07377 0.00000 0.00000 0.00004 0.00004 2.07381 + R45 2.07984 -0.00001 0.00000 -0.00003 -0.00003 2.07981 + R46 2.08097 0.00001 0.00000 0.00007 0.00007 2.08103 + R47 2.07393 0.00000 0.00000 -0.00001 -0.00001 2.07392 + A1 2.10309 -0.00004 0.00000 -0.00008 -0.00008 2.10301 + A2 2.08859 0.00003 0.00000 0.00001 0.00001 2.08860 + A3 1.90190 -0.00007 0.00000 -0.00196 -0.00196 1.89995 + A4 2.09147 0.00001 0.00000 0.00008 0.00008 2.09155 + A5 0.99718 -0.00005 0.00000 -0.00229 -0.00229 0.99490 + A6 2.08218 0.00005 0.00000 -0.00005 -0.00005 2.08213 + A7 2.10383 -0.00017 0.00000 -0.00023 -0.00023 2.10360 + A8 2.09717 0.00012 0.00000 0.00028 0.00028 2.09745 + A9 2.11924 0.00008 0.00000 0.00034 0.00034 2.11958 + A10 2.07773 -0.00001 0.00000 -0.00004 -0.00004 2.07770 + A11 2.08620 -0.00007 0.00000 -0.00030 -0.00030 2.08590 + A12 2.05977 -0.00014 0.00000 -0.00035 -0.00035 2.05943 + A13 2.11170 -0.00003 0.00000 -0.00011 -0.00011 2.11158 + A14 2.11152 0.00017 0.00000 0.00045 0.00045 2.11197 + A15 2.11980 0.00012 0.00000 0.00026 0.00026 2.12006 + A16 2.10144 -0.00025 0.00000 -0.00100 -0.00100 2.10044 + A17 2.06183 0.00013 0.00000 0.00073 0.00073 2.06256 + A18 2.08165 -0.00007 0.00000 -0.00013 -0.00013 2.08152 + A19 2.11322 0.00034 0.00000 0.00104 0.00104 2.11426 + A20 2.08831 -0.00027 0.00000 -0.00091 -0.00091 2.08740 + A21 1.94715 0.00002 0.00000 -0.00001 -0.00001 1.94714 + A22 1.93314 -0.00000 0.00000 -0.00016 -0.00016 1.93297 + A23 1.94667 -0.00005 0.00000 -0.00027 -0.00027 1.94641 + A24 1.86812 -0.00001 0.00000 0.00037 0.00037 1.86850 + A25 1.89188 0.00001 0.00000 0.00015 0.00015 1.89203 + A26 1.87349 0.00004 0.00000 -0.00006 -0.00006 1.87343 + A27 1.88318 0.00017 0.00000 0.00101 0.00101 1.88419 + A28 1.24937 -0.00011 0.00000 -0.00018 -0.00019 1.24918 + A29 1.34605 -0.00017 0.00000 -0.00149 -0.00149 1.34456 + A30 1.90613 0.00016 0.00000 0.00338 0.00337 1.90951 + A31 0.92525 -0.00010 0.00000 -0.00165 -0.00165 0.92360 + A32 1.62066 -0.00017 0.00000 -0.00395 -0.00395 1.61671 + A33 2.43676 0.00001 0.00000 -0.00057 -0.00057 2.43619 + A34 2.41139 0.00002 0.00000 0.00032 0.00032 2.41171 + A35 1.43171 -0.00004 0.00000 0.00023 0.00023 1.43194 + A36 2.18738 0.00004 0.00000 0.00032 0.00032 2.18770 + A37 1.99260 0.00001 0.00000 -0.00018 -0.00018 1.99242 + A38 2.10235 -0.00005 0.00000 -0.00017 -0.00017 2.10217 + A39 2.10262 0.00003 0.00000 0.00003 0.00003 2.10265 + A40 2.04566 0.00000 0.00000 0.00009 0.00009 2.04574 + A41 2.13484 -0.00003 0.00000 -0.00012 -0.00012 2.13472 + A42 2.08852 -0.00000 0.00000 0.00004 0.00004 2.08857 + A43 2.08423 -0.00006 0.00000 -0.00023 -0.00023 2.08400 + A44 2.11036 0.00007 0.00000 0.00019 0.00019 2.11054 + A45 2.07951 -0.00000 0.00000 0.00001 0.00001 2.07952 + A46 2.10349 0.00001 0.00000 -0.00003 -0.00003 2.10346 + A47 2.10018 -0.00001 0.00000 0.00003 0.00003 2.10021 + A48 2.07041 0.00001 0.00000 -0.00004 -0.00004 2.07037 + A49 2.10426 -0.00001 0.00000 0.00003 0.00003 2.10429 + A50 2.10846 0.00000 0.00000 0.00001 0.00001 2.10848 + A51 2.12272 0.00003 0.00000 0.00015 0.00015 2.12287 + A52 1.99961 0.00000 0.00000 0.00008 0.00008 1.99969 + A53 2.16056 -0.00003 0.00000 -0.00022 -0.00022 2.16035 + A54 2.16120 -0.00001 0.00000 -0.00014 -0.00014 2.16106 + A55 1.99945 -0.00000 0.00000 0.00012 0.00012 1.99957 + A56 2.12233 0.00002 0.00000 0.00004 0.00004 2.12236 + A57 2.07054 0.00000 0.00000 -0.00000 -0.00000 2.07054 + A58 2.10754 0.00001 0.00000 0.00003 0.00003 2.10757 + A59 2.10510 -0.00001 0.00000 -0.00003 -0.00003 2.10507 + A60 2.07981 -0.00000 0.00000 -0.00000 -0.00000 2.07980 + A61 2.10013 0.00001 0.00000 0.00004 0.00004 2.10017 + A62 2.10323 -0.00000 0.00000 -0.00003 -0.00003 2.10320 + A63 2.08741 -0.00000 0.00000 0.00002 0.00002 2.08743 + A64 2.11129 0.00001 0.00000 -0.00002 -0.00002 2.11127 + A65 2.08448 -0.00000 0.00000 0.00000 0.00000 2.08448 + A66 2.10344 0.00001 0.00000 0.00003 0.00003 2.10347 + A67 2.13505 -0.00002 0.00000 -0.00001 -0.00001 2.13504 + A68 2.04454 0.00001 0.00000 -0.00003 -0.00003 2.04451 + A69 1.98815 0.00004 0.00000 -0.00030 -0.00029 1.98786 + A70 2.18826 -0.00001 0.00000 0.00023 0.00023 2.18849 + A71 2.10258 -0.00003 0.00000 -0.00008 -0.00008 2.10250 + A72 1.93237 -0.00001 0.00000 0.00013 0.00013 1.93250 + A73 1.91918 0.00002 0.00000 0.00007 0.00007 1.91925 + A74 1.94628 -0.00003 0.00000 -0.00017 -0.00017 1.94611 + A75 1.84932 -0.00002 0.00000 -0.00021 -0.00021 1.84911 + A76 1.91020 0.00003 0.00000 0.00026 0.00026 1.91047 + A77 1.90381 0.00001 0.00000 -0.00009 -0.00009 1.90373 + A78 1.92950 -0.00001 0.00000 -0.00006 -0.00006 1.92944 + A79 1.92097 0.00002 0.00000 -0.00003 -0.00003 1.92094 + A80 1.94746 0.00000 0.00000 0.00003 0.00003 1.94749 + A81 1.84320 -0.00000 0.00000 0.00015 0.00015 1.84335 + A82 1.91875 0.00001 0.00000 0.00007 0.00007 1.91882 + A83 1.90094 -0.00001 0.00000 -0.00015 -0.00015 1.90078 + D1 0.02353 0.00004 0.00000 0.00004 0.00004 0.02356 + D2 -3.12268 0.00004 0.00000 0.00035 0.00035 -3.12232 + D3 -3.11010 -0.00005 0.00000 -0.00171 -0.00171 -3.11181 + D4 0.02688 -0.00005 0.00000 -0.00139 -0.00139 0.02549 + D5 1.11238 -0.00006 0.00000 -0.00358 -0.00358 1.10880 + D6 -2.03383 -0.00006 0.00000 -0.00326 -0.00326 -2.03709 + D7 -0.03148 -0.00004 0.00000 -0.00020 -0.00020 -0.03168 + D8 3.10814 -0.00004 0.00000 -0.00018 -0.00018 3.10795 + D9 3.10213 0.00004 0.00000 0.00154 0.00154 3.10368 + D10 -0.04143 0.00004 0.00000 0.00156 0.00156 -0.03987 + D11 -1.67097 0.00005 0.00000 0.00356 0.00356 -1.66741 + D12 1.46865 0.00005 0.00000 0.00358 0.00358 1.47223 + D13 -2.34974 0.00002 0.00000 0.00611 0.00611 -2.34363 + D14 1.53531 0.00005 0.00000 0.00688 0.00688 1.54219 + D15 0.03835 0.00001 0.00000 0.00612 0.00612 0.04447 + D16 -0.34899 0.00001 0.00000 0.00691 0.00692 -0.34207 + D17 -2.74712 0.00003 0.00000 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0.000300 YES + Maximum Displacement 0.058738 0.001800 NO + RMS Displacement 0.008427 0.001200 NO + Predicted change in Energy=-8.564451D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 07:42:28 2023, MaxMem= 4718592000 cpu: 7.9 elap: 0.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.510782 -0.991365 -2.170675 + 2 6 0 0.839132 -0.687202 -2.343871 + 3 6 0 1.795664 -1.394027 -1.618598 + 4 6 0 1.432148 -2.408958 -0.725854 + 5 6 0 0.069658 -2.674372 -0.552848 + 6 6 0 -0.904019 -1.972472 -1.261144 + 7 1 0 1.146413 0.093001 -3.042443 + 8 1 0 2.852884 -1.150960 -1.756383 + 9 6 0 2.473583 -3.206746 0.002328 + 10 1 0 2.120153 -3.522686 0.994124 + 11 1 0 2.726645 -4.122402 -0.557695 + 12 1 0 3.403405 -2.633939 0.131305 + 13 1 0 -0.258611 -3.434437 0.160697 + 14 1 0 -1.958031 -2.197096 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-2.117061 2.327429 + 42 1 0 0.546818 -0.987574 3.665040 + 43 1 0 2.009935 -1.894150 3.177392 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394554 0.000000 + 3 C 2.405539 1.393046 0.000000 + 4 C 2.805718 2.435999 1.399722 0.000000 + 5 C 2.405574 2.783649 2.398792 1.398840 0.000000 + 6 C 1.394435 2.421321 2.784001 2.436131 1.393699 + 7 H 2.163822 1.091394 2.158730 3.421700 3.875028 + 8 H 3.392839 2.148350 1.093518 2.159408 3.393469 + 9 C 4.305379 3.811061 2.524466 1.500434 2.523985 + 10 H 4.831703 4.563244 3.385676 2.161497 2.705049 + 11 H 4.783934 4.307404 3.071851 2.154040 3.025954 + 12 H 4.828873 4.061007 2.680368 2.161294 3.403465 + 13 H 3.386367 3.876235 3.398413 2.167082 1.092980 + 14 H 2.169372 3.415332 3.874233 3.416752 2.152405 + 15 I 2.084884 3.028168 4.338000 4.890100 4.339861 + 16 Br 4.921296 5.844842 5.876056 5.030995 3.905427 + 17 Ni 3.703666 4.359008 4.547433 4.167160 3.443738 + 18 N 3.604823 4.192130 4.858452 5.036150 4.519769 + 19 C 4.249218 5.038464 5.912903 6.130675 5.461823 + 20 C 4.864110 5.491974 6.528351 6.996753 6.476000 + 21 C 4.882441 5.161464 6.187964 6.888267 6.641815 + 22 C 4.294212 4.292847 5.138107 5.883966 5.845736 + 23 C 3.615466 3.748982 4.388976 4.870999 4.729793 + 24 C 3.691505 3.448080 3.616958 4.022504 4.198266 + 25 C 4.381109 3.687708 3.653742 4.334218 4.907716 + 26 C 5.057886 4.207279 3.689454 4.175162 5.009528 + 27 C 5.129968 4.478322 3.699914 3.691786 4.443920 + 28 C 4.536837 4.266553 3.666719 3.344937 3.663847 + 29 N 3.788111 3.760710 3.619966 3.529063 3.527418 + 30 C 4.859825 5.903712 6.717333 6.678660 5.742065 + 31 H 5.654437 6.383410 7.487708 7.940126 7.328155 + 32 H 5.685792 5.868511 6.950859 7.771045 7.594483 + 33 H 4.758535 4.439626 5.193824 6.111993 6.310081 + 34 H 4.763838 3.987561 4.182778 5.095368 5.692212 + 35 H 5.847712 4.825378 4.240615 4.853849 5.852741 + 36 H 5.961496 5.249831 4.262314 4.092698 4.964650 + 37 C 5.249819 5.205430 4.478604 3.691728 3.745107 + 38 H 5.466241 6.452566 7.086121 6.891820 5.945784 + 39 H 4.283769 5.480244 6.278566 6.128696 5.055761 + 40 H 5.652388 6.724428 7.644691 7.674626 6.720987 + 41 H 4.733120 4.901588 4.234872 3.223951 2.956871 + 42 H 5.930775 6.023511 5.444415 4.699372 4.567663 + 43 H 5.980874 5.771642 4.826755 3.979221 4.276460 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.412254 0.000000 + 8 H 3.877431 2.472536 0.000000 + 9 C 3.811561 4.681917 2.731885 0.000000 + 10 H 4.078605 5.505928 3.705034 1.099268 0.000000 + 11 H 4.277706 5.142055 3.206596 1.102765 1.770772 + 12 H 4.574971 4.754250 2.462857 1.099688 1.783554 + 13 H 2.139048 4.967597 4.309393 2.746235 2.522084 + 14 H 1.090469 4.321582 4.967617 4.675674 4.769873 + 15 I 3.030529 3.105847 5.175186 6.388976 6.889929 + 16 Br 3.828238 6.768697 6.822389 5.715013 5.174278 + 17 Ni 3.168047 5.101794 5.387629 5.113351 4.880808 + 18 N 3.781210 4.548543 5.601752 6.232309 6.286937 + 19 C 4.486994 5.281353 6.699666 7.409625 7.474319 + 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3.998966 6.004441 7.264235 7.387540 7.316595 + 40 H 5.634511 7.036286 8.545033 8.954670 8.906383 + 41 H 3.834419 5.849802 4.841195 3.276062 2.565031 + 42 H 5.228981 6.820373 5.893765 4.696020 4.004494 + 43 H 5.310167 6.586410 5.060142 3.466830 2.725975 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.774330 0.000000 + 13 H 3.146607 3.748603 0.000000 + 14 H 5.093260 5.517133 2.448448 0.000000 + 15 I 6.819076 6.884933 5.168003 3.121278 0.000000 + 16 Br 6.409026 6.446268 3.440603 3.305989 5.825458 + 17 Ni 6.023826 5.562453 3.615870 3.154826 4.646417 + 18 N 7.133325 6.519352 5.050929 3.845759 3.797665 + 19 C 8.245810 7.765330 5.955370 4.300004 3.765409 + 20 C 9.148412 8.588843 7.100677 5.330996 3.939192 + 21 C 9.021053 8.280705 7.407856 5.861737 4.116743 + 22 C 7.965279 7.071078 6.658290 5.504980 4.129324 + 23 C 6.958856 6.102108 5.444533 4.519798 3.971442 + 24 C 5.949242 4.863900 4.895113 4.671359 4.725885 + 25 C 6.020904 4.674014 5.687112 5.727173 5.486028 + 26 C 5.451176 3.865520 5.675224 6.278788 6.498345 + 27 C 4.760502 3.186588 4.883517 5.917096 6.806783 + 28 C 4.710213 3.509176 3.963603 4.897655 6.177120 + 29 N 5.332807 4.351613 3.983979 4.195649 5.134000 + 30 C 8.690997 8.431835 6.006520 4.220935 4.318755 + 31 H 10.086466 9.612215 7.911073 5.961415 4.421630 + 32 H 9.881545 9.115840 8.407007 6.803203 4.705742 + 33 H 8.089825 7.053636 7.192132 6.244211 4.727043 + 34 H 6.787141 5.468665 6.558180 6.345581 5.555744 + 35 H 5.861407 4.186211 6.543420 7.225687 7.258402 + 36 H 4.660535 2.992557 5.270494 6.653378 7.751398 + 37 C 4.627696 3.738347 3.614406 5.028715 6.964765 + 38 H 8.817662 8.495300 6.059030 4.623615 5.244747 + 39 H 8.067582 8.014859 5.263193 3.315795 3.819183 + 40 H 9.697763 9.475946 6.995601 5.046626 4.751008 + 41 H 4.192629 3.725206 2.630024 4.178902 6.467388 + 42 H 5.693003 4.833000 4.349284 5.512868 7.457319 + 43 H 4.407908 3.430408 4.076670 5.838386 7.820683 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.294142 0.000000 + 18 N 4.008661 1.975857 0.000000 + 19 C 4.520848 2.962969 1.343254 0.000000 + 20 C 5.914897 4.258623 2.379284 1.397427 0.000000 + 21 C 6.707453 4.736140 2.767216 2.410005 1.390106 + 22 C 6.345183 4.155193 2.393011 2.758740 2.397152 + 23 C 5.056759 2.810014 1.346850 2.334913 2.734798 + 24 C 5.046572 2.809779 2.376831 3.637641 4.207499 + 25 C 6.324621 4.153784 3.687274 4.855302 5.169638 + 26 C 6.673872 4.734996 4.765734 6.028887 6.485490 + 27 C 5.877273 4.260451 4.863524 6.200212 6.923711 + 28 C 4.492432 2.968268 3.935471 5.267894 6.196864 + 29 N 3.995072 1.980897 2.597019 3.934715 4.860415 + 30 C 3.937213 3.181253 2.420824 1.491297 2.530726 + 31 H 6.521865 5.116982 3.358480 2.154186 1.091103 + 32 H 7.785057 5.827279 3.859174 3.404937 2.160204 + 33 H 7.215673 4.964690 3.377045 3.848128 3.391531 + 34 H 7.197367 4.961187 4.103803 5.083805 5.100780 + 35 H 7.747273 5.825349 5.765846 6.987242 7.320400 + 36 H 6.478132 5.119417 5.907519 7.248408 8.007182 + 37 C 3.913924 3.191102 4.726824 5.971170 7.092528 + 38 H 3.467530 2.973833 2.702355 2.143944 3.282910 + 39 H 3.423144 3.045624 2.735723 2.135117 3.229941 + 40 H 4.877796 4.278131 3.345919 2.151303 2.646231 + 41 H 3.142937 2.863483 4.623032 5.781943 6.993558 + 42 H 3.730529 3.179881 4.748300 5.901526 7.062079 + 43 H 4.822970 4.277878 5.775849 7.042769 8.130078 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389904 0.000000 + 23 C 2.394022 1.393984 0.000000 + 24 C 3.779852 2.532459 1.476816 0.000000 + 25 C 4.414625 3.028757 2.533738 1.394898 0.000000 + 26 C 5.794794 4.412892 3.780374 2.394271 1.389134 + 27 C 6.484070 5.167377 4.208225 2.735508 2.397556 + 28 C 6.024863 4.851386 3.636727 2.334253 2.758122 + 29 N 4.762667 3.684250 2.375866 1.345791 2.392558 + 30 C 3.794710 4.248695 3.676613 4.785822 6.107717 + 31 H 2.163763 3.395201 3.825436 5.296719 6.250311 + 32 H 1.091963 2.158053 3.391115 4.682656 5.104419 + 33 H 2.158587 1.089633 2.164791 2.788642 2.744064 + 34 H 4.100275 2.745395 2.789486 2.165061 1.089628 + 35 H 6.490895 5.103410 4.683609 3.391655 2.157515 + 36 H 7.571771 6.247710 5.297436 3.826234 3.395769 + 37 C 7.149648 6.101151 4.782671 3.675116 4.248240 + 38 H 4.454903 4.747376 3.996200 4.907234 6.266407 + 39 H 4.397160 4.712304 4.002604 4.954062 6.291142 + 40 H 4.031093 4.789419 4.482442 5.719358 6.987724 + 41 H 7.198797 6.259585 4.894136 3.979330 4.741260 + 42 H 7.225307 6.276263 4.953542 4.012395 4.714794 + 43 H 8.105931 6.984140 5.718018 4.482309 4.791403 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391109 0.000000 + 28 C 2.409676 1.396968 0.000000 + 29 N 2.766790 2.379486 1.343303 0.000000 + 30 C 7.158212 7.101548 5.976552 4.729875 0.000000 + 31 H 7.573707 8.007408 7.244871 5.904245 2.747863 + 32 H 6.489739 7.317566 6.982022 5.762140 4.686783 + 33 H 4.096705 5.097342 5.079874 4.101455 5.337539 + 34 H 2.158364 3.392300 3.847489 3.376153 6.464594 + 35 H 1.092178 2.161132 3.404835 3.858949 8.177381 + 36 H 2.165211 1.091230 2.154176 3.358881 8.083653 + 37 C 3.795209 2.530705 1.491473 2.420109 6.353601 + 38 H 7.196447 6.987108 5.780979 4.635239 1.100471 + 39 H 7.256897 7.100705 5.926422 4.751950 1.101403 + 40 H 8.110624 8.135244 7.045444 5.777542 1.097412 + 41 H 4.462475 3.299034 2.141995 2.678351 5.986587 + 42 H 4.388794 3.212599 2.136361 2.755147 6.165749 + 43 H 4.035315 2.650030 2.152476 3.345036 7.447510 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505377 0.000000 + 33 H 4.307632 2.495506 0.000000 + 34 H 6.132790 4.587236 2.096442 0.000000 + 35 H 8.396307 7.063615 4.583824 2.495539 0.000000 + 36 H 9.088504 8.392681 6.128813 4.308746 2.507008 + 37 C 8.073569 8.167459 6.459175 5.337060 4.687828 + 38 H 3.555454 5.384682 5.812215 6.741498 8.245600 + 39 H 3.485319 5.310805 5.773167 6.723190 8.291854 + 40 H 2.402559 4.736486 5.866118 7.232769 9.100245 + 41 H 7.921918 8.250225 6.732843 5.804765 5.397278 + 42 H 7.992794 8.254878 6.714452 5.776548 5.298958 + 43 H 9.129622 9.094591 7.230216 5.868392 4.741912 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.748413 0.000000 + 38 H 7.909562 5.977784 0.000000 + 39 H 8.041196 6.188561 1.757872 0.000000 + 40 H 9.135364 7.445232 1.794458 1.790932 0.000000 + 41 H 3.585513 1.100589 5.661953 5.648329 7.078027 + 42 H 3.455570 1.101235 5.617951 6.121962 7.226948 + 43 H 2.408636 1.097472 7.068101 7.255125 8.540275 + 41 42 43 + 41 H 0.000000 + 42 H 1.754008 0.000000 + 43 H 1.799892 1.788964 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.00D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.855812 -1.194099 -1.481247 + 2 6 0 0.439510 -2.457540 -1.062690 + 3 6 0 -0.892919 -2.827030 -1.232058 + 4 6 0 -1.821571 -1.961048 -1.821043 + 5 6 0 -1.381662 -0.690555 -2.207155 + 6 6 0 -0.055384 -0.297221 -2.037828 + 7 1 0 1.148507 -3.153273 -0.610562 + 8 1 0 -1.215220 -3.818083 -0.900826 + 9 6 0 -3.239120 -2.392804 -2.056509 + 10 1 0 -3.937247 -1.547277 -1.978454 + 11 1 0 -3.355697 -2.816216 -3.068054 + 12 1 0 -3.549508 -3.166683 -1.339512 + 13 1 0 -2.082304 0.028961 -2.638433 + 14 1 0 0.252135 0.704404 -2.339988 + 15 53 0 2.858302 -0.648943 -1.282293 + 16 35 0 -1.678380 2.988499 -0.930881 + 17 28 0 -0.921211 1.372897 0.511205 + 18 7 0 0.729724 0.868523 1.472470 + 19 6 0 1.843246 1.615837 1.549445 + 20 6 0 2.970356 1.140609 2.225154 + 21 6 0 2.945209 -0.124811 2.800024 + 22 6 0 1.790199 -0.891365 2.699128 + 23 6 0 0.689607 -0.356029 2.031816 + 24 6 0 -0.609120 -1.047367 1.903965 + 25 6 0 -0.855628 -2.332220 2.387832 + 26 6 0 -2.130505 -2.864695 2.243432 + 27 6 0 -3.119202 -2.100325 1.632366 + 28 6 0 -2.811278 -0.820832 1.163750 + 29 7 0 -1.569374 -0.326319 1.296382 + 30 6 0 1.820097 2.945603 0.874793 + 31 1 0 3.863087 1.765240 2.283228 + 32 1 0 3.821787 -0.514363 3.321792 + 33 1 0 1.744719 -1.885872 3.142058 + 34 1 0 -0.064671 -2.908403 2.867089 + 35 1 0 -2.353590 -3.868934 2.610296 + 36 1 0 -4.133790 -2.484563 1.515085 + 37 6 0 -3.830277 0.061304 0.525027 + 38 1 0 0.972525 3.549266 1.232912 + 39 1 0 1.662994 2.815496 -0.207556 + 40 1 0 2.755547 3.495750 1.037844 + 41 1 0 -3.459350 0.446407 -0.436953 + 42 1 0 -4.007030 0.949498 1.151597 + 43 1 0 -4.782327 -0.463870 0.375906 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1744687 0.1342595 0.1197875 + Leave Link 202 at Tue Dec 19 07:42:28 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3607.2652635822 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0722887073 Hartrees. + Nuclear repulsion after empirical dispersion term = 3607.1929748749 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 07:42:28 2023, MaxMem= 4718592000 cpu: 0.8 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24486 LenP2D= 63733. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.25D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 07:42:28 2023, MaxMem= 4718592000 cpu: 22.5 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 07:42:29 2023, MaxMem= 4718592000 cpu: 1.9 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999995 0.000941 -0.001054 -0.002880 Ang= 0.37 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7797 S= 0.5147 + Generating alternative initial guess. + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -5223.55023361370 + Leave Link 401 at Tue Dec 19 07:42:30 2023, MaxMem= 4718592000 cpu: 49.7 elap: 1.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.25992448543 + DIIS: error= 5.18D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.25992448543 IErMin= 1 ErrMin= 5.18D-04 + ErrMax= 5.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-04 BMatP= 4.33D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.18D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.472 Goal= None Shift= 0.000 + Gap= 0.445 Goal= None Shift= 0.000 + RMSDP=3.17D-05 MaxDP=2.79D-03 OVMax= 3.34D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.17D-05 CP: 1.00D+00 + E= -5223.26009018313 Delta-E= -0.000165697707 Rises=F Damp=F + DIIS: error= 4.08D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.26009018313 IErMin= 2 ErrMin= 4.08D-05 + ErrMax= 4.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-06 BMatP= 4.33D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.732D-01 0.107D+01 + Coeff: -0.732D-01 0.107D+01 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.34D-06 MaxDP=3.14D-04 DE=-1.66D-04 OVMax= 5.90D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.54D-06 CP: 1.00D+00 1.09D+00 + E= -5223.26009102778 Delta-E= -0.000000844648 Rises=F Damp=F + DIIS: error= 5.19D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -5223.26009102778 IErMin= 2 ErrMin= 4.08D-05 + ErrMax= 5.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 5.11D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.547D-01 0.732D+00 0.322D+00 + Coeff: -0.547D-01 0.732D+00 0.322D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.85D-06 MaxDP=2.33D-04 DE=-8.45D-07 OVMax= 8.02D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.05D-06 CP: 1.00D+00 1.10D+00 5.69D-01 + E= -5223.26009234637 Delta-E= -0.000001318587 Rises=F Damp=F + DIIS: error= 3.92D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.26009234637 IErMin= 4 ErrMin= 3.92D-05 + ErrMax= 3.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-06 BMatP= 5.11D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.300D-01 0.377D+00 0.298D+00 0.355D+00 + Coeff: -0.300D-01 0.377D+00 0.298D+00 0.355D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.30D-06 MaxDP=1.21D-04 DE=-1.32D-06 OVMax= 4.11D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.16D-06 CP: 1.00D+00 1.10D+00 5.75D-01 7.19D-01 + E= -5223.26009268536 Delta-E= -0.000000338989 Rises=F Damp=F + DIIS: error= 1.09D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.26009268536 IErMin= 5 ErrMin= 1.09D-05 + ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-07 BMatP= 3.75D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.602D-02 0.596D-01 0.133D+00 0.286D+00 0.527D+00 + Coeff: -0.602D-02 0.596D-01 0.133D+00 0.286D+00 0.527D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.70D-07 MaxDP=6.41D-05 DE=-3.39D-07 OVMax= 1.84D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 5.42D-07 CP: 1.00D+00 1.10D+00 6.55D-01 7.66D-01 6.58D-01 + E= -5223.26009279359 Delta-E= -0.000000108234 Rises=F Damp=F + DIIS: error= 7.00D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26009279359 IErMin= 6 ErrMin= 7.00D-06 + ErrMax= 7.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-08 BMatP= 4.77D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D-02-0.242D-01 0.399D-01 0.126D+00 0.341D+00 0.516D+00 + Coeff: 0.102D-02-0.242D-01 0.399D-01 0.126D+00 0.341D+00 0.516D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.52D-07 MaxDP=4.57D-05 DE=-1.08D-07 OVMax= 1.60D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.94D-07 CP: 1.00D+00 1.10D+00 6.57D-01 8.13D-01 8.00D-01 + CP: 9.52D-01 + E= -5223.26009283120 Delta-E= -0.000000037609 Rises=F Damp=F + DIIS: error= 6.30D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26009283120 IErMin= 7 ErrMin= 6.30D-06 + ErrMax= 6.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 6.89D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D-02-0.194D-01-0.494D-02 0.370D-02 0.442D-01 0.191D+00 + Coeff-Com: 0.785D+00 + Coeff: 0.138D-02-0.194D-01-0.494D-02 0.370D-02 0.442D-01 0.191D+00 + Coeff: 0.785D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.27D-07 MaxDP=6.03D-05 DE=-3.76D-08 OVMax= 2.07D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.79D-07 CP: 1.00D+00 1.10D+00 6.67D-01 8.42D-01 8.58D-01 + CP: 1.34D+00 1.48D+00 + E= -5223.26009286205 Delta-E= -0.000000030846 Rises=F Damp=F + DIIS: error= 5.68D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.26009286205 IErMin= 8 ErrMin= 5.68D-06 + ErrMax= 5.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.62D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.143D-03 0.138D-01-0.490D-01-0.145D+00-0.358D+00-0.442D+00 + Coeff-Com: 0.633D+00 0.135D+01 + Coeff: -0.143D-03 0.138D-01-0.490D-01-0.145D+00-0.358D+00-0.442D+00 + Coeff: 0.633D+00 0.135D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.74D-07 MaxDP=1.51D-04 DE=-3.08D-08 OVMax= 5.20D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.78D-07 CP: 1.00D+00 1.10D+00 6.89D-01 9.01D-01 1.02D+00 + CP: 2.17D+00 3.00D+00 1.94D+00 + E= -5223.26009292338 Delta-E= -0.000000061329 Rises=F Damp=F + DIIS: error= 4.04D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26009292338 IErMin= 9 ErrMin= 4.04D-06 + ErrMax= 4.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-09 BMatP= 1.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.166D-02 0.355D-01-0.465D-01-0.150D+00-0.411D+00-0.640D+00 + Coeff-Com: -0.206D+00 0.130D+01 0.112D+01 + Coeff: -0.166D-02 0.355D-01-0.465D-01-0.150D+00-0.411D+00-0.640D+00 + Coeff: -0.206D+00 0.130D+01 0.112D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.09D-06 MaxDP=2.15D-04 DE=-6.13D-08 OVMax= 7.42D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 6.54D-07 CP: 1.00D+00 1.10D+00 7.10D-01 9.91D-01 1.24D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + E= -5223.26009297457 Delta-E= -0.000000051194 Rises=F Damp=F + DIIS: error= 1.61D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26009297457 IErMin=10 ErrMin= 1.61D-06 + ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 8.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.945D-03 0.166D-01-0.122D-01-0.421D-01-0.123D+00-0.223D+00 + Coeff-Com: -0.359D+00 0.247D+00 0.693D+00 0.802D+00 + Coeff: -0.945D-03 0.166D-01-0.122D-01-0.421D-01-0.123D+00-0.223D+00 + Coeff: -0.359D+00 0.247D+00 0.693D+00 0.802D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.56D-07 MaxDP=1.10D-04 DE=-5.12D-08 OVMax= 3.80D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 3.41D-07 CP: 1.00D+00 1.10D+00 7.21D-01 1.03D+00 1.36D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.63D+00 + E= -5223.26009298439 Delta-E= -0.000000009817 Rises=F Damp=F + DIIS: error= 7.28D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26009298439 IErMin=11 ErrMin= 7.28D-07 + ErrMax= 7.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-10 BMatP= 2.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D-03 0.153D-02 0.294D-02 0.899D-02 0.209D-01 0.256D-01 + Coeff-Com: -0.131D+00-0.165D+00 0.122D+00 0.439D+00 0.675D+00 + Coeff: -0.169D-03 0.153D-02 0.294D-02 0.899D-02 0.209D-01 0.256D-01 + Coeff: -0.131D+00-0.165D+00 0.122D+00 0.439D+00 0.675D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.37D-07 MaxDP=2.63D-05 DE=-9.82D-09 OVMax= 9.22D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 5.06D-08 CP: 1.00D+00 1.10D+00 7.22D-01 1.04D+00 1.37D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.78D+00 + CP: 1.21D+00 + E= -5223.26009298534 Delta-E= -0.000000000951 Rises=F Damp=F + DIIS: error= 4.83D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.26009298534 IErMin=12 ErrMin= 4.83D-07 + ErrMax= 4.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 6.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D-03-0.288D-02 0.501D-02 0.150D-01 0.428D-01 0.704D-01 + Coeff-Com: 0.179D-02-0.171D+00-0.854D-01 0.102D+00 0.430D+00 0.591D+00 + Coeff: 0.108D-03-0.288D-02 0.501D-02 0.150D-01 0.428D-01 0.704D-01 + Coeff: 0.179D-02-0.171D+00-0.854D-01 0.102D+00 0.430D+00 0.591D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.88D-08 MaxDP=8.35D-06 DE=-9.51D-10 OVMax= 2.87D-05 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 2.88D-08 CP: 1.00D+00 1.10D+00 7.23D-01 1.04D+00 1.38D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.82D+00 + CP: 1.29D+00 1.18D+00 + E= -5223.26009298569 Delta-E= -0.000000000353 Rises=F Damp=F + DIIS: error= 4.14D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.26009298569 IErMin=13 ErrMin= 4.14D-07 + ErrMax= 4.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-11 BMatP= 2.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.756D-04-0.120D-02 0.513D-03 0.134D-02 0.560D-02 0.101D-01 + Coeff-Com: 0.308D-01-0.454D-02-0.492D-01-0.727D-01-0.451D-01 0.183D+00 + Coeff-Com: 0.941D+00 + Coeff: 0.756D-04-0.120D-02 0.513D-03 0.134D-02 0.560D-02 0.101D-01 + Coeff: 0.308D-01-0.454D-02-0.492D-01-0.727D-01-0.451D-01 0.183D+00 + Coeff: 0.941D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.70D-08 MaxDP=5.00D-06 DE=-3.53D-10 OVMax= 1.56D-05 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 1.59D-08 CP: 1.00D+00 1.10D+00 7.23D-01 1.04D+00 1.38D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.83D+00 + CP: 1.32D+00 1.59D+00 1.75D+00 + E= -5223.26009298582 Delta-E= -0.000000000126 Rises=F Damp=F + DIIS: error= 3.62D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.26009298582 IErMin=14 ErrMin= 3.62D-07 + ErrMax= 3.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-11 BMatP= 7.29D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.170D-04 0.887D-03-0.230D-02-0.704D-02-0.191D-01-0.330D-01 + Coeff-Com: 0.961D-02 0.873D-01 0.240D-01-0.837D-01-0.239D+00-0.200D+00 + Coeff-Com: 0.525D+00 0.937D+00 + Coeff: -0.170D-04 0.887D-03-0.230D-02-0.704D-02-0.191D-01-0.330D-01 + Coeff: 0.961D-02 0.873D-01 0.240D-01-0.837D-01-0.239D+00-0.200D+00 + Coeff: 0.525D+00 0.937D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.93D-08 MaxDP=4.60D-06 DE=-1.26D-10 OVMax= 1.98D-05 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 1.25D-08 CP: 1.00D+00 1.10D+00 7.23D-01 1.04D+00 1.38D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.84D+00 + CP: 1.34D+00 1.98D+00 2.69D+00 1.76D+00 + E= -5223.26009298595 Delta-E= -0.000000000136 Rises=F Damp=F + DIIS: error= 2.90D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.26009298595 IErMin=15 ErrMin= 2.90D-07 + ErrMax= 2.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-11 BMatP= 5.58D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.816D-04 0.176D-02-0.218D-02-0.601D-02-0.188D-01-0.323D-01 + Coeff-Com: -0.232D-01 0.655D-01 0.632D-01 0.105D-01-0.129D+00-0.312D+00 + Coeff-Com: -0.465D+00 0.756D+00 0.109D+01 + Coeff: -0.816D-04 0.176D-02-0.218D-02-0.601D-02-0.188D-01-0.323D-01 + Coeff: -0.232D-01 0.655D-01 0.632D-01 0.105D-01-0.129D+00-0.312D+00 + Coeff: -0.465D+00 0.756D+00 0.109D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.24D-08 MaxDP=5.91D-06 DE=-1.36D-10 OVMax= 2.92D-05 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 2.83D-08 CP: 1.00D+00 1.10D+00 7.23D-01 1.04D+00 1.38D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.85D+00 + CP: 1.37D+00 2.48D+00 3.00D+00 3.00D+00 1.73D+00 + E= -5223.26009298619 Delta-E= -0.000000000236 Rises=F Damp=F + DIIS: error= 2.05D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -5223.26009298619 IErMin=16 ErrMin= 2.05D-07 + ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 4.13D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.130D-04-0.228D-03 0.157D-02 0.439D-02 0.119D-01 0.201D-01 + Coeff-Com: -0.245D-01-0.653D-01 0.765D-02 0.104D+00 0.209D+00 0.102D+00 + Coeff-Com: -0.667D+00-0.663D+00 0.369D+00 0.159D+01 + Coeff: -0.130D-04-0.228D-03 0.157D-02 0.439D-02 0.119D-01 0.201D-01 + Coeff: -0.245D-01-0.653D-01 0.765D-02 0.104D+00 0.209D+00 0.102D+00 + Coeff: -0.667D+00-0.663D+00 0.369D+00 0.159D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.15D-08 MaxDP=6.76D-06 DE=-2.36D-10 OVMax= 3.77D-05 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 2.55D-08 CP: 1.00D+00 1.10D+00 7.23D-01 1.04D+00 1.39D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.86D+00 + CP: 1.40D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.55D+00 + E= -5223.26009298633 Delta-E= -0.000000000138 Rises=F Damp=F + DIIS: error= 8.57D-08 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -5223.26009298633 IErMin=17 ErrMin= 8.57D-08 + ErrMax= 8.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-12 BMatP= 1.96D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.325D-04-0.949D-03 0.169D-02 0.507D-02 0.147D-01 0.257D-01 + Coeff-Com: 0.274D-03-0.662D-01-0.268D-01 0.501D-01 0.168D+00 0.197D+00 + Coeff-Com: -0.920D-01-0.674D+00-0.340D+00 0.792D+00 0.947D+00 + Coeff: 0.325D-04-0.949D-03 0.169D-02 0.507D-02 0.147D-01 0.257D-01 + Coeff: 0.274D-03-0.662D-01-0.268D-01 0.501D-01 0.168D+00 0.197D+00 + Coeff: -0.920D-01-0.674D+00-0.340D+00 0.792D+00 0.947D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.89D-08 MaxDP=3.31D-06 DE=-1.38D-10 OVMax= 1.85D-05 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 1.67D-08 CP: 1.00D+00 1.10D+00 7.23D-01 1.04D+00 1.39D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.86D+00 + CP: 1.41D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 1.53D+00 + E= -5223.26009298631 Delta-E= 0.000000000022 Rises=F Damp=F + DIIS: error= 3.29D-08 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=17 EnMin= -5223.26009298633 IErMin=18 ErrMin= 3.29D-08 + ErrMax= 3.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-12 BMatP= 6.95D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.190D-04-0.423D-03 0.433D-03 0.161D-02 0.455D-02 0.853D-02 + Coeff-Com: 0.583D-02-0.192D-01-0.153D-01 0.273D-02 0.378D-01 0.776D-01 + Coeff-Com: 0.121D+00-0.193D+00-0.278D+00 0.341D-01 0.494D+00 0.718D+00 + Coeff: 0.190D-04-0.423D-03 0.433D-03 0.161D-02 0.455D-02 0.853D-02 + Coeff: 0.583D-02-0.192D-01-0.153D-01 0.273D-02 0.378D-01 0.776D-01 + Coeff: 0.121D+00-0.193D+00-0.278D+00 0.341D-01 0.494D+00 0.718D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.92D-09 MaxDP=8.79D-07 DE= 2.18D-11 OVMax= 5.05D-06 + + SCF Done: E(UPBE1PBE) = -5223.26009299 A.U. after 18 cycles + NFock= 18 Conv=0.79D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7797 S= 0.5147 + = 0.00000000000 + KE= 5.024886933092D+03 PE=-1.955741980675D+04 EE= 5.702079805792D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7797, after 0.7504 + Leave Link 502 at Tue Dec 19 07:44:10 2023, MaxMem= 4718592000 cpu: 3562.2 elap: 99.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24486 LenP2D= 63733. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 07:44:11 2023, MaxMem= 4718592000 cpu: 29.2 elap: 0.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 07:44:11 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 07:44:26 2023, MaxMem= 4718592000 cpu: 525.9 elap: 15.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 5.29974715D-01-2.75467548D+00 2.03483324D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000033628 -0.000088620 -0.000055921 + 2 6 0.000395615 -0.000166680 0.000293254 + 3 6 -0.000042815 0.000149492 -0.000268150 + 4 6 -0.000037917 -0.000305108 0.000238219 + 5 6 -0.000023231 0.000188669 -0.000028639 + 6 6 0.000037044 0.000428818 -0.000293627 + 7 1 -0.000078212 0.000037952 -0.000084701 + 8 1 -0.000010581 0.000003854 0.000002839 + 9 6 -0.000023048 0.000022264 -0.000084260 + 10 1 -0.000006707 -0.000076839 -0.000043910 + 11 1 0.000049554 0.000035656 -0.000017874 + 12 1 0.000000961 0.000048728 0.000067131 + 13 1 0.000039959 -0.000088725 0.000065387 + 14 1 -0.000169093 -0.000189806 0.000152501 + 15 53 -0.000004284 0.000079033 -0.000042252 + 16 35 0.000013518 0.000067145 0.000097634 + 17 28 -0.000072996 -0.000212010 0.000226560 + 18 7 -0.000069866 -0.000066502 -0.000172900 + 19 6 0.000062426 0.000037519 0.000053613 + 20 6 0.000024834 0.000063114 -0.000057027 + 21 6 -0.000034426 -0.000005059 0.000018301 + 22 6 -0.000001129 -0.000019697 0.000003738 + 23 6 0.000007361 0.000004484 0.000016796 + 24 6 0.000019972 0.000011210 -0.000005736 + 25 6 -0.000015112 0.000002021 0.000004423 + 26 6 0.000011568 0.000003177 0.000017013 + 27 6 0.000022107 0.000030384 0.000018842 + 28 6 -0.000052478 -0.000000810 -0.000001875 + 29 7 0.000007085 0.000020526 -0.000163504 + 30 6 -0.000051331 0.000008454 -0.000002485 + 31 1 -0.000009633 -0.000032606 0.000021757 + 32 1 0.000010376 0.000007126 -0.000010861 + 33 1 -0.000012933 0.000008384 0.000011150 + 34 1 0.000007168 -0.000004370 0.000000955 + 35 1 -0.000000422 0.000001618 0.000001910 + 36 1 -0.000004642 -0.000001049 0.000006138 + 37 6 0.000004979 0.000007229 -0.000004375 + 38 1 0.000020743 -0.000015621 -0.000015771 + 39 1 0.000003601 -0.000005534 0.000002321 + 40 1 0.000016182 0.000001081 0.000010366 + 41 1 -0.000017727 0.000012656 0.000016349 + 42 1 0.000024039 0.000003966 0.000012263 + 43 1 -0.000006882 -0.000005525 -0.000005591 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000428818 RMS 0.000096615 + Leave Link 716 at Tue Dec 19 07:44:26 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000226436 RMS 0.000049834 + Search for a local minimum. + Step number 6 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 + DE= -1.49D-05 DEPred=-8.56D-06 R= 1.74D+00 + TightC=F SS= 1.41D+00 RLast= 5.81D-02 DXNew= 2.1802D-01 1.7419D-01 + Trust test= 1.74D+00 RLast= 5.81D-02 DXMaxT set to 1.74D-01 + ITU= 1 1 -1 0 1 0 + Eigenvalues --- 0.00039 0.00848 0.00871 0.00876 0.00985 + Eigenvalues --- 0.01516 0.01687 0.01725 0.01791 0.01885 + Eigenvalues --- 0.02008 0.02027 0.02034 0.02061 0.02075 + Eigenvalues --- 0.02095 0.02101 0.02137 0.02163 0.02166 + Eigenvalues --- 0.02183 0.02191 0.02198 0.02201 0.02218 + Eigenvalues --- 0.02222 0.02268 0.02304 0.02340 0.02349 + Eigenvalues --- 0.02531 0.03397 0.04867 0.06733 0.07092 + Eigenvalues --- 0.07158 0.07183 0.07249 0.07493 0.07531 + Eigenvalues --- 0.09712 0.12046 0.12799 0.13418 0.14112 + Eigenvalues --- 0.15016 0.15627 0.15905 0.15993 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16003 0.16014 0.16028 + Eigenvalues --- 0.16526 0.18027 0.20815 0.21815 0.22069 + Eigenvalues --- 0.22119 0.22165 0.23224 0.23538 0.23784 + Eigenvalues --- 0.23962 0.24859 0.24869 0.24975 0.25002 + Eigenvalues --- 0.25046 0.25984 0.32450 0.33257 0.33260 + Eigenvalues --- 0.33282 0.33369 0.33461 0.33527 0.33542 + Eigenvalues --- 0.33640 0.33730 0.33840 0.33885 0.33954 + Eigenvalues --- 0.34171 0.34564 0.34567 0.34686 0.34737 + Eigenvalues --- 0.34809 0.34926 0.35343 0.35663 0.40146 + Eigenvalues --- 0.41391 0.42141 0.42338 0.42418 0.43609 + Eigenvalues --- 0.44208 0.45015 0.45917 0.46174 0.46324 + Eigenvalues --- 0.46648 0.47149 0.47175 0.49630 0.52867 + Eigenvalues --- 0.54984 0.55193 0.64438 + RFO step: Lambda=-1.11051628D-04 EMin= 3.91833423D-04 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.07076634 RMS(Int)= 0.00299807 + Iteration 2 RMS(Cart)= 0.00353742 RMS(Int)= 0.00007156 + Iteration 3 RMS(Cart)= 0.00001683 RMS(Int)= 0.00007046 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007046 + ITry= 1 IFail=0 DXMaxC= 4.35D-01 DCOld= 1.00D+10 DXMaxT= 1.74D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63533 0.00018 0.00000 -0.00094 -0.00090 2.63443 + R2 2.63510 -0.00014 0.00000 -0.00011 -0.00007 2.63503 + R3 3.93986 0.00005 0.00000 -0.00235 -0.00216 3.93770 + R4 6.99891 0.00010 0.00000 0.03412 0.03420 7.03312 + R5 2.63247 -0.00017 0.00000 -0.00074 -0.00074 2.63174 + R6 2.06244 0.00006 0.00000 -0.00084 -0.00084 2.06159 + R7 2.64509 0.00017 0.00000 -0.00115 -0.00119 2.64390 + R8 2.06645 -0.00001 0.00000 0.00033 0.00033 2.06678 + R9 2.64343 -0.00000 0.00000 -0.00144 -0.00148 2.64195 + R10 2.83541 -0.00004 0.00000 -0.00078 -0.00078 2.83463 + R11 2.63371 0.00011 0.00000 -0.00014 -0.00014 2.63356 + R12 2.06543 0.00009 0.00000 -0.00144 -0.00144 2.06399 + R13 2.06069 0.00023 0.00000 -0.00388 -0.00388 2.05681 + R14 2.07732 -0.00002 0.00000 -0.00084 -0.00084 2.07648 + R15 2.08392 -0.00001 0.00000 0.00046 0.00046 2.08439 + R16 2.07811 0.00003 0.00000 0.00040 0.00040 2.07850 + R17 8.78046 0.00001 0.00000 0.09383 0.09368 8.87414 + R18 4.33530 -0.00003 0.00000 0.00417 0.00417 4.33947 + R19 3.73383 0.00008 0.00000 -0.00181 -0.00179 3.73204 + R20 3.74335 0.00004 0.00000 -0.00022 -0.00020 3.74315 + R21 2.53838 -0.00003 0.00000 0.00065 0.00065 2.53903 + R22 2.54518 -0.00001 0.00000 0.00033 0.00031 2.54549 + R23 2.64075 0.00002 0.00000 -0.00039 -0.00039 2.64037 + R24 2.81814 0.00001 0.00000 0.00023 0.00023 2.81838 + R25 2.62692 -0.00003 0.00000 0.00034 0.00034 2.62726 + R26 2.06189 -0.00001 0.00000 0.00008 0.00008 2.06196 + R27 2.62654 0.00001 0.00000 -0.00063 -0.00064 2.62590 + R28 2.06351 0.00001 0.00000 -0.00009 -0.00009 2.06342 + R29 2.63425 0.00000 0.00000 0.00002 0.00001 2.63426 + R30 2.05911 -0.00001 0.00000 -0.00006 -0.00006 2.05905 + R31 2.79078 -0.00002 0.00000 -0.00047 -0.00051 2.79027 + R32 2.63598 0.00000 0.00000 0.00015 0.00015 2.63613 + R33 2.54318 0.00000 0.00000 0.00039 0.00038 2.54356 + R34 2.62508 0.00001 0.00000 -0.00033 -0.00034 2.62475 + R35 2.05910 -0.00000 0.00000 -0.00001 -0.00001 2.05909 + R36 2.62881 -0.00001 0.00000 -0.00023 -0.00023 2.62858 + R37 2.06392 0.00000 0.00000 0.00003 0.00003 2.06395 + R38 2.63989 0.00002 0.00000 0.00004 0.00004 2.63993 + R39 2.06213 -0.00000 0.00000 0.00011 0.00011 2.06223 + R40 2.53847 -0.00002 0.00000 0.00014 0.00015 2.53862 + R41 2.81848 -0.00000 0.00000 -0.00002 -0.00002 2.81846 + R42 2.07959 -0.00001 0.00000 -0.00003 -0.00003 2.07956 + R43 2.08135 0.00000 0.00000 0.00024 0.00024 2.08159 + R44 2.07381 -0.00002 0.00000 0.00016 0.00016 2.07397 + R45 2.07981 -0.00001 0.00000 -0.00006 -0.00006 2.07976 + R46 2.08103 -0.00000 0.00000 0.00040 0.00040 2.08144 + R47 2.07392 -0.00000 0.00000 -0.00009 -0.00009 2.07383 + A1 2.10301 -0.00002 0.00000 -0.00045 -0.00061 2.10241 + A2 2.08860 -0.00000 0.00000 0.00039 0.00033 2.08894 + A3 1.89995 0.00000 0.00000 -0.01327 -0.01316 1.88679 + A4 2.09155 0.00002 0.00000 0.00011 0.00029 2.09184 + A5 0.99490 0.00004 0.00000 -0.01683 -0.01686 0.97804 + A6 2.08213 0.00007 0.00000 -0.00032 -0.00023 2.08190 + A7 2.10360 -0.00014 0.00000 0.00038 0.00034 2.10394 + A8 2.09745 0.00007 0.00000 -0.00006 -0.00011 2.09734 + A9 2.11958 -0.00002 0.00000 0.00111 0.00112 2.12069 + A10 2.07770 0.00001 0.00000 -0.00058 -0.00058 2.07711 + A11 2.08590 0.00001 0.00000 -0.00052 -0.00052 2.08538 + A12 2.05943 -0.00007 0.00000 -0.00078 -0.00081 2.05862 + A13 2.11158 -0.00007 0.00000 -0.00132 -0.00130 2.11028 + A14 2.11197 0.00015 0.00000 0.00210 0.00211 2.11409 + A15 2.12006 0.00008 0.00000 0.00036 0.00036 2.12043 + A16 2.10044 -0.00011 0.00000 -0.00276 -0.00276 2.09768 + A17 2.06256 0.00003 0.00000 0.00233 0.00232 2.06488 + A18 2.08152 -0.00004 0.00000 0.00005 0.00014 2.08166 + A19 2.11426 0.00022 0.00000 0.00203 0.00199 2.11625 + A20 2.08740 -0.00018 0.00000 -0.00209 -0.00213 2.08527 + A21 1.94714 0.00003 0.00000 -0.00006 -0.00006 1.94708 + A22 1.93297 0.00001 0.00000 -0.00113 -0.00113 1.93184 + A23 1.94641 -0.00001 0.00000 -0.00094 -0.00094 1.94546 + A24 1.86850 -0.00002 0.00000 0.00328 0.00328 1.87178 + A25 1.89203 -0.00001 0.00000 0.00110 0.00110 1.89313 + A26 1.87343 0.00000 0.00000 -0.00212 -0.00212 1.87131 + A27 1.88419 0.00013 0.00000 0.00665 0.00682 1.89101 + A28 1.24918 -0.00010 0.00000 -0.00037 -0.00072 1.24846 + A29 1.34456 -0.00008 0.00000 -0.00913 -0.00904 1.33552 + A30 1.90951 0.00014 0.00000 0.02793 0.02775 1.93725 + A31 0.92360 -0.00013 0.00000 -0.01386 -0.01333 0.91028 + A32 1.61671 -0.00011 0.00000 -0.03118 -0.03109 1.58562 + A33 2.43619 -0.00000 0.00000 -0.00481 -0.00478 2.43142 + A34 2.41171 0.00006 0.00000 0.00333 0.00333 2.41505 + A35 1.43194 -0.00005 0.00000 0.00151 0.00147 1.43341 + A36 2.18770 -0.00000 0.00000 0.00164 0.00163 2.18933 + A37 1.99242 0.00003 0.00000 -0.00091 -0.00088 1.99154 + A38 2.10217 -0.00003 0.00000 -0.00090 -0.00092 2.10126 + A39 2.10265 0.00004 0.00000 0.00016 0.00016 2.10280 + A40 2.04574 -0.00003 0.00000 0.00027 0.00026 2.04601 + A41 2.13472 -0.00001 0.00000 -0.00043 -0.00043 2.13429 + A42 2.08857 -0.00001 0.00000 0.00028 0.00028 2.08885 + A43 2.08400 -0.00003 0.00000 -0.00057 -0.00057 2.08343 + A44 2.11054 0.00005 0.00000 0.00030 0.00030 2.11085 + A45 2.07952 -0.00002 0.00000 -0.00008 -0.00009 2.07943 + A46 2.10346 0.00002 0.00000 -0.00032 -0.00032 2.10314 + A47 2.10021 -0.00000 0.00000 0.00039 0.00040 2.10061 + A48 2.07037 0.00002 0.00000 -0.00014 -0.00014 2.07022 + A49 2.10429 -0.00002 0.00000 0.00018 0.00019 2.10448 + A50 2.10848 -0.00000 0.00000 -0.00003 -0.00003 2.10845 + A51 2.12287 -0.00000 0.00000 0.00073 0.00073 2.12360 + A52 1.99969 -0.00000 0.00000 0.00044 0.00043 2.00011 + A53 2.16035 0.00001 0.00000 -0.00115 -0.00113 2.15921 + A54 2.16106 0.00001 0.00000 -0.00091 -0.00092 2.16014 + A55 1.99957 -0.00002 0.00000 0.00075 0.00074 2.00030 + A56 2.12236 0.00001 0.00000 0.00022 0.00024 2.12260 + A57 2.07054 0.00000 0.00000 0.00003 0.00003 2.07057 + A58 2.10757 0.00001 0.00000 0.00004 0.00004 2.10761 + A59 2.10507 -0.00001 0.00000 -0.00007 -0.00007 2.10500 + A60 2.07980 -0.00001 0.00000 -0.00008 -0.00008 2.07972 + A61 2.10017 0.00000 0.00000 0.00018 0.00018 2.10035 + A62 2.10320 0.00001 0.00000 -0.00010 -0.00010 2.10310 + A63 2.08743 -0.00000 0.00000 0.00023 0.00023 2.08765 + A64 2.11127 0.00001 0.00000 -0.00021 -0.00021 2.11106 + A65 2.08448 -0.00001 0.00000 -0.00002 -0.00002 2.08447 + A66 2.10347 0.00001 0.00000 0.00010 0.00011 2.10358 + A67 2.13504 -0.00002 0.00000 -0.00007 -0.00008 2.13496 + A68 2.04451 0.00001 0.00000 -0.00009 -0.00010 2.04441 + A69 1.98786 0.00005 0.00000 -0.00196 -0.00193 1.98592 + A70 2.18849 -0.00003 0.00000 0.00156 0.00152 2.19001 + A71 2.10250 -0.00001 0.00000 -0.00047 -0.00049 2.10201 + A72 1.93250 -0.00002 0.00000 0.00102 0.00102 1.93352 + A73 1.91925 0.00000 0.00000 0.00006 0.00006 1.91931 + A74 1.94611 0.00000 0.00000 -0.00061 -0.00061 1.94550 + A75 1.84911 -0.00001 0.00000 -0.00093 -0.00093 1.84817 + A76 1.91047 0.00001 0.00000 0.00151 0.00151 1.91198 + A77 1.90373 0.00001 0.00000 -0.00108 -0.00108 1.90265 + A78 1.92944 0.00001 0.00000 0.00038 0.00038 1.92982 + A79 1.92094 -0.00001 0.00000 -0.00143 -0.00143 1.91951 + A80 1.94749 0.00000 0.00000 0.00026 0.00026 1.94774 + A81 1.84335 -0.00000 0.00000 0.00149 0.00149 1.84484 + A82 1.91882 0.00000 0.00000 0.00039 0.00039 1.91921 + A83 1.90078 -0.00001 0.00000 -0.00106 -0.00106 1.89972 + D1 0.02356 0.00003 0.00000 0.00211 0.00211 0.02568 + D2 -3.12232 -0.00001 0.00000 0.00222 0.00222 -3.12010 + D3 -3.11181 0.00002 0.00000 -0.00628 -0.00628 -3.11808 + D4 0.02549 -0.00002 0.00000 -0.00617 -0.00617 0.01932 + D5 1.10880 0.00007 0.00000 -0.02393 -0.02394 1.08486 + D6 -2.03709 0.00003 0.00000 -0.02382 -0.02383 -2.06091 + D7 -0.03168 -0.00003 0.00000 -0.00086 -0.00086 -0.03254 + D8 3.10795 0.00001 0.00000 -0.00064 -0.00064 3.10731 + D9 3.10368 -0.00003 0.00000 0.00755 0.00755 3.11123 + D10 -0.03987 0.00001 0.00000 0.00777 0.00776 -0.03211 + D11 -1.66741 -0.00007 0.00000 0.02550 0.02550 -1.64191 + D12 1.47223 -0.00003 0.00000 0.02572 0.02572 1.49794 + D13 -2.34363 0.00005 0.00000 0.05602 0.05593 -2.28770 + D14 1.54219 0.00008 0.00000 0.06209 0.06202 1.60421 + D15 0.04447 0.00009 0.00000 0.05749 0.05741 0.10188 + D16 -0.34207 0.00002 0.00000 0.06158 0.06171 -0.28036 + D17 -2.73944 0.00006 0.00000 0.06765 0.06780 -2.67164 + D18 2.04603 0.00007 0.00000 0.06305 0.06319 2.10922 + D19 0.00720 0.00000 0.00000 -0.00178 -0.00178 0.00543 + D20 -3.13981 -0.00002 0.00000 0.00060 0.00060 -3.13921 + D21 -3.13011 0.00005 0.00000 -0.00189 -0.00189 -3.13200 + D22 0.00606 0.00002 0.00000 0.00049 0.00049 0.00655 + D23 -0.02870 -0.00003 0.00000 0.00018 0.00018 -0.02853 + D24 3.09156 -0.00004 0.00000 0.00006 0.00006 3.09162 + D25 3.11833 -0.00000 0.00000 -0.00221 -0.00221 3.11612 + D26 -0.04458 -0.00001 0.00000 -0.00233 -0.00233 -0.04691 + D27 0.02032 0.00003 0.00000 0.00111 0.00111 0.02143 + D28 -3.10399 -0.00000 0.00000 0.00611 0.00611 -3.09788 + D29 -3.09994 0.00004 0.00000 0.00127 0.00127 -3.09867 + D30 0.05893 0.00001 0.00000 0.00628 0.00627 0.06520 + D31 2.58780 0.00008 0.00000 0.16245 0.16245 2.75026 + D32 -1.61593 0.00007 0.00000 0.16580 0.16579 -1.45013 + D33 0.46925 0.00007 0.00000 0.16175 0.16175 0.63101 + D34 -0.57576 0.00007 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0.000450 YES + RMS Force 0.000050 0.000300 YES + Maximum Displacement 0.435207 0.001800 NO + RMS Displacement 0.070612 0.001200 NO + Predicted change in Energy=-6.736224D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 07:44:27 2023, MaxMem= 4718592000 cpu: 17.9 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.459268 -0.958526 -2.194207 + 2 6 0 0.904387 -0.700023 -2.324888 + 3 6 0 1.813172 -1.440146 -1.572679 + 4 6 0 1.389448 -2.442193 -0.693009 + 5 6 0 0.014787 -2.660244 -0.561357 + 6 6 0 -0.912639 -1.925818 -1.298025 + 7 1 0 1.259447 0.070305 -3.010959 + 8 1 0 2.881807 -1.232073 -1.677038 + 9 6 0 2.382485 -3.274273 0.063026 + 10 1 0 1.936338 -3.714650 0.965489 + 11 1 0 2.748087 -4.107202 -0.560830 + 12 1 0 3.259699 -2.681719 0.361606 + 13 1 0 -0.357958 -3.405034 0.145248 + 14 1 0 -1.975701 -2.116081 -1.162580 + 15 53 0 -1.827524 0.112237 -3.344568 + 16 35 0 -2.648115 -2.022367 2.116515 + 17 28 0 -1.441370 -0.237304 1.322447 + 18 7 0 -1.716171 1.397076 0.248407 + 19 6 0 -2.906141 1.874367 -0.153365 + 20 6 0 -2.978160 3.022561 -0.946266 + 21 6 0 -1.808010 3.661467 -1.340521 + 22 6 0 -0.584399 3.145337 -0.931522 + 23 6 0 -0.575344 2.007349 -0.126467 + 24 6 0 0.655469 1.391891 0.408794 + 25 6 0 1.941144 1.843960 0.111069 + 26 6 0 3.024423 1.206026 0.701615 + 27 6 0 2.794355 0.147483 1.574194 + 28 6 0 1.484025 -0.263351 1.830767 + 29 7 0 0.447349 0.353865 1.239992 + 30 6 0 -4.121534 1.119411 0.267579 + 31 1 0 -3.954458 3.398466 -1.256316 + 32 1 0 -1.848417 4.554792 -1.967112 + 33 1 0 0.347133 3.626682 -1.227808 + 34 1 0 2.093987 2.678423 -0.572738 + 35 1 0 4.043240 1.535392 0.486167 + 36 1 0 3.623120 -0.366623 2.063837 + 37 6 0 1.166351 -1.369467 2.779478 + 38 1 0 -4.135653 0.979313 1.358990 + 39 1 0 -4.104576 0.107065 -0.166288 + 40 1 0 -5.040584 1.628831 -0.049186 + 41 1 0 0.464924 -2.082817 2.320826 + 42 1 0 0.647687 -0.968732 3.664684 + 43 1 0 2.073156 -1.893655 3.107000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394079 0.000000 + 3 C 2.404628 1.392655 0.000000 + 4 C 2.805818 2.435871 1.399092 0.000000 + 5 C 2.405572 2.782786 2.396998 1.398060 0.000000 + 6 C 1.394397 2.420455 2.782329 2.435630 1.393622 + 7 H 2.163228 1.090948 2.157944 3.420882 3.873710 + 8 H 3.391913 2.147784 1.093694 2.158666 3.391787 + 9 C 4.305037 3.809681 2.522632 1.500023 2.524456 + 10 H 4.828957 4.580336 3.410401 2.160753 2.671214 + 11 H 4.782176 4.256759 3.001848 2.153051 3.092671 + 12 H 4.830351 4.085568 2.715770 2.160422 3.373688 + 13 H 3.386549 3.874554 3.394976 2.164062 1.092218 + 14 H 2.168815 3.413369 3.870481 3.413367 2.149332 + 15 I 2.083744 3.027020 4.336375 4.889252 4.339013 + 16 Br 4.950267 5.839086 5.818266 4.936760 3.830004 + 17 Ni 3.721766 4.361162 4.518919 4.115474 3.397021 + 18 N 3.618705 4.229301 4.880824 5.027038 4.484839 + 19 C 4.263508 5.085579 5.939054 6.113590 5.409341 + 20 C 4.873523 5.552693 6.577614 7.000262 6.434296 + 21 C 4.887966 5.229595 6.260456 6.920814 6.625234 + 22 C 4.295546 4.352556 5.214027 5.930720 5.848147 + 23 C 3.617380 3.788472 4.436413 4.896917 4.724808 + 24 C 3.680042 3.451243 3.645126 4.056216 4.215621 + 25 C 4.350885 3.671594 3.692796 4.395682 4.944782 + 26 C 5.020675 4.157799 3.693477 4.234102 5.059748 + 27 C 5.100016 4.415097 3.658702 3.717579 4.491092 + 28 C 4.523281 4.218546 3.616162 3.335527 3.691343 + 29 N 3.786562 3.745388 3.604868 3.527320 3.537912 + 30 C 4.877541 5.940632 6.720016 6.631642 5.664105 + 31 H 5.663865 6.445761 7.535105 7.936494 7.276389 + 32 H 5.690165 5.942980 7.035772 7.814403 7.583167 + 33 H 4.754822 4.498276 5.285920 6.180911 6.330881 + 34 H 4.730293 3.987365 4.247512 5.170256 5.729273 + 35 H 5.803155 4.769854 4.250398 4.924860 5.910085 + 36 H 5.928506 5.173352 4.201502 4.110654 5.017211 + 37 C 5.248719 5.154738 4.400528 3.641247 3.762098 + 38 H 5.467746 6.464761 7.059531 6.814994 5.844678 + 39 H 4.305370 5.513679 6.276268 6.079511 4.978276 + 40 H 5.681900 6.778279 7.662482 7.637608 6.649456 + 41 H 4.743805 4.867022 4.170154 3.172869 2.973722 + 42 H 5.962555 6.001089 5.386145 4.659483 4.595780 + 43 H 5.948986 5.682972 4.708785 3.899797 4.275673 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411247 0.000000 + 8 H 3.875920 2.471354 0.000000 + 9 C 3.811645 4.679402 2.729052 0.000000 + 10 H 4.054638 5.531384 3.747005 1.098826 0.000000 + 11 H 4.324674 5.066631 3.087097 1.103011 1.772761 + 12 H 4.553478 4.790495 2.529890 1.099897 1.784069 + 13 H 2.139810 4.965442 4.305643 2.744792 2.456105 + 14 H 1.088415 4.320066 4.964023 4.673040 4.731612 + 15 I 3.029690 3.105228 5.173551 6.387826 6.883917 + 16 Br 3.831486 6.777854 6.752455 5.575932 5.020547 + 17 Ni 3.161884 5.115412 5.355029 5.042934 4.860892 + 18 N 3.752164 4.608480 5.635705 6.217302 6.323351 + 19 C 4.441362 5.364010 6.743285 7.384096 7.479207 + 20 C 5.373692 5.562022 7.278404 8.330985 8.555531 + 21 C 5.658732 5.009600 6.786337 8.224031 8.587487 + 22 C 5.094966 4.144833 5.633125 7.141633 7.550642 + 23 C 4.117781 3.929236 4.984980 6.056417 6.343673 + 24 C 4.047145 3.715655 4.023986 4.987507 5.294081 + 25 C 4.933645 3.654808 3.680239 5.137451 5.623896 + 26 C 5.413637 4.264764 3.409202 4.570882 5.046446 + 27 C 5.127380 4.835858 3.532893 3.763201 4.002848 + 28 C 4.277515 4.858402 3.898322 3.605244 3.586748 + 29 N 3.672609 4.337107 4.117142 4.277077 4.341113 + 30 C 4.692712 6.387832 7.639228 7.851660 7.781584 + 31 H 6.132079 6.429637 8.267613 9.296395 9.499174 + 32 H 6.581919 5.555093 7.479771 9.127773 9.555532 + 33 H 5.694050 4.081637 5.498535 7.309725 7.825042 + 34 H 5.546610 3.666560 4.139097 5.993498 6.577415 + 35 H 6.302702 4.703815 3.699628 5.105882 5.677300 + 36 H 5.857160 5.615284 3.910587 3.741236 3.906518 + 37 C 4.610614 5.967476 4.777259 3.533607 3.063221 + 38 H 5.087960 7.002132 7.959425 7.890414 7.684869 + 39 H 3.949925 6.071758 7.272222 7.319016 7.237339 + 40 H 5.588834 7.133827 8.578984 8.896908 8.846457 + 41 H 3.875360 5.804751 4.748474 3.192846 2.581643 + 42 H 5.289529 6.783661 5.796088 4.614865 4.060338 + 43 H 5.321678 6.476780 4.896797 3.356719 2.814394 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773313 0.000000 + 13 H 3.261763 3.695596 0.000000 + 14 H 5.161476 5.482016 2.447225 0.000000 + 15 I 6.818290 6.886345 5.168136 3.122247 0.000000 + 16 Br 6.374457 6.198121 3.323023 3.348640 5.920586 + 17 Ni 6.006196 5.385018 3.548816 3.160803 4.695991 + 18 N 7.133129 6.434956 4.991557 3.794800 3.817418 + 19 C 8.241085 7.683794 5.869794 4.219941 3.801617 + 20 C 9.152704 8.553375 7.026439 5.239977 3.942817 + 21 C 9.039809 8.295476 7.365161 5.782719 4.075980 + 22 C 7.990131 7.099567 6.642143 5.447167 4.070362 + 23 C 6.972919 6.077263 5.423557 4.476293 3.938982 + 24 C 5.963157 4.835136 4.909885 4.658126 4.678728 + 25 C 6.043090 4.720501 5.730530 5.713649 5.398440 + 26 C 5.468138 3.909671 5.745600 6.285926 6.411658 + 27 C 4.760548 3.113085 4.959773 5.947024 6.749609 + 28 C 4.700296 3.340652 4.012985 4.935833 6.155609 + 29 N 5.332680 4.230325 3.997037 4.212381 5.123634 + 30 C 8.671530 8.303013 5.886431 4.137434 4.395963 + 31 H 10.086766 9.572376 7.822199 5.859564 4.436659 + 32 H 9.906342 9.158759 8.369131 6.720417 4.651249 + 33 H 8.125417 7.127777 7.199129 6.195090 4.643396 + 34 H 6.817089 5.564442 6.598181 6.316451 5.444869 + 35 H 5.883239 4.291093 6.625298 7.230441 7.153025 + 36 H 4.652579 2.896435 5.363013 6.694563 7.693483 + 37 C 4.599429 3.456908 3.661451 5.096052 6.975864 + 38 H 8.771786 8.311989 5.913261 4.539292 5.310626 + 39 H 8.054483 7.892308 5.144807 3.235287 3.909790 + 40 H 9.686447 9.361853 6.877834 4.965634 4.845963 + 41 H 4.197012 3.465255 2.675544 4.253455 6.493864 + 42 H 5.667155 4.546125 4.396967 5.612580 7.511643 + 43 H 4.336854 3.092913 4.119048 5.888296 7.801386 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.296351 0.000000 + 18 N 4.006362 1.974911 0.000000 + 19 C 4.517020 2.963567 1.343598 0.000000 + 20 C 5.911079 4.258580 2.379509 1.397222 0.000000 + 21 C 6.705434 4.735635 2.767778 2.410178 1.390284 + 22 C 6.344653 4.154159 2.393650 2.758873 2.396953 + 23 C 5.056279 2.808526 1.347015 2.334742 2.734273 + 24 C 5.048478 2.808161 2.377063 3.637838 4.206962 + 25 C 6.327053 4.152168 3.687075 4.854588 5.167844 + 26 C 6.678485 4.734125 4.766039 6.029034 6.484313 + 27 C 5.884118 4.260611 4.864570 6.201793 6.923924 + 28 C 4.500041 2.969344 3.937275 5.270690 6.198405 + 29 N 3.999583 1.980792 2.598528 3.936910 4.861664 + 30 C 3.931959 3.183819 2.421412 1.491420 2.530357 + 31 H 6.516744 5.117075 3.358524 2.153682 1.091143 + 32 H 7.782965 5.826754 3.859687 3.404869 2.160133 + 33 H 7.215800 4.963158 3.377511 3.848224 3.391431 + 34 H 7.198406 4.959026 4.102857 5.081698 5.097512 + 35 H 7.751768 5.824324 5.765975 6.986973 7.318715 + 36 H 6.486343 5.120102 5.908845 7.250467 8.007758 + 37 C 3.926315 3.194517 4.729589 5.975718 7.095636 + 38 H 3.434632 2.956460 2.694775 2.144770 3.290723 + 39 H 3.444844 3.070438 2.746012 2.135362 3.221382 + 40 H 4.872927 4.279975 3.345743 2.151044 2.645908 + 41 H 3.120322 2.834896 4.600190 5.757169 6.970911 + 42 H 3.790684 3.222611 4.780776 5.940572 7.094931 + 43 H 4.825767 4.275514 5.775765 7.044243 8.131047 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389567 0.000000 + 23 C 2.393637 1.393992 0.000000 + 24 C 3.778864 2.531461 1.476548 0.000000 + 25 C 4.412097 3.026375 2.532950 1.394980 0.000000 + 26 C 5.792402 4.410403 3.779704 2.394208 1.388955 + 27 C 6.482701 5.165435 4.207876 2.735241 2.397235 + 28 C 6.024845 4.850544 3.637011 2.334167 2.758093 + 29 N 4.762974 3.684060 2.376367 1.345995 2.392964 + 30 C 3.794790 4.248947 3.676842 4.786851 6.107826 + 31 H 2.164140 3.395124 3.824941 5.296259 6.248549 + 32 H 1.091914 2.157951 3.390893 4.681700 5.101786 + 33 H 2.158369 1.089601 2.164754 2.787083 2.740722 + 34 H 4.096516 2.742350 2.788338 2.165157 1.089625 + 35 H 6.487997 5.100666 4.682882 3.391691 2.157479 + 36 H 7.570492 6.245739 5.297196 3.826028 3.395442 + 37 C 7.150630 6.100828 4.783398 3.675083 4.248155 + 38 H 4.460856 4.748633 3.992397 4.901830 6.263576 + 39 H 4.391676 4.712572 4.008509 4.963822 6.296386 + 40 H 4.030967 4.789144 4.481921 5.719345 6.986880 + 41 H 7.181120 6.245994 4.878612 3.970613 4.741501 + 42 H 7.247156 6.290367 4.972493 4.021619 4.713009 + 43 H 8.105755 6.983100 5.717315 4.481624 4.791951 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.390985 0.000000 + 28 C 2.409747 1.396989 0.000000 + 29 N 2.767191 2.379648 1.343380 0.000000 + 30 C 7.159651 7.105027 5.981462 4.733533 0.000000 + 31 H 7.572653 8.007943 7.246798 5.905679 2.746682 + 32 H 6.486980 7.315774 6.981658 5.762277 4.686443 + 33 H 4.092692 5.093617 5.077377 4.100172 5.337751 + 34 H 2.158157 3.391974 3.847457 3.376534 6.462922 + 35 H 1.092193 2.160973 3.404850 3.859364 8.178285 + 36 H 2.165021 1.091287 2.154232 3.359070 8.087924 + 37 C 3.795143 2.530661 1.491463 2.420093 6.361280 + 38 H 7.193763 6.983070 5.774736 4.627013 1.100457 + 39 H 7.265233 7.115207 5.946251 4.770593 1.101532 + 40 H 8.110907 8.137324 7.048766 5.779700 1.097498 + 41 H 4.470947 3.310279 2.142238 2.665695 5.958665 + 42 H 4.377011 3.197541 2.135480 2.769211 6.216602 + 43 H 4.037178 2.652521 2.152611 3.343697 7.450843 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505540 0.000000 + 33 H 4.307736 2.495676 0.000000 + 34 H 6.129391 4.583403 2.092799 0.000000 + 35 H 8.394668 7.060238 4.579563 2.495473 0.000000 + 36 H 9.089500 8.390864 6.124827 4.308374 2.506633 + 37 C 8.077345 8.167973 6.456854 5.336972 4.687640 + 38 H 3.567205 5.392444 5.813386 6.739953 8.244109 + 39 H 3.470449 5.302405 5.773409 6.723041 8.297754 + 40 H 2.401757 4.735991 5.865838 7.230343 9.100065 + 41 H 7.897553 8.233821 6.723471 5.804823 5.409414 + 42 H 8.029221 8.273873 6.718976 5.774883 5.282366 + 43 H 9.131111 9.094383 7.227989 5.868969 4.744297 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.748372 0.000000 + 38 H 7.906131 5.970410 0.000000 + 39 H 8.056993 6.216137 1.757344 0.000000 + 40 H 9.138188 7.450985 1.795476 1.790418 0.000000 + 41 H 3.603549 1.100559 5.609552 5.644613 7.050100 + 42 H 3.431974 1.101449 5.656098 6.198201 7.273005 + 43 H 2.412965 1.097424 7.061076 7.271978 8.542524 + 41 42 43 + 41 H 0.000000 + 42 H 1.755147 0.000000 + 43 H 1.800073 1.788423 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 8.32D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.892408 -1.187680 -1.474352 + 2 6 0 0.493584 -2.455007 -1.052121 + 3 6 0 -0.835067 -2.839939 -1.213376 + 4 6 0 -1.778174 -1.986077 -1.795551 + 5 6 0 -1.356234 -0.710970 -2.183672 + 6 6 0 -0.033584 -0.301904 -2.024154 + 7 1 0 1.212759 -3.141760 -0.603431 + 8 1 0 -1.143564 -3.834345 -0.878484 + 9 6 0 -3.190832 -2.437416 -2.020855 + 10 1 0 -3.879170 -1.584707 -2.101446 + 11 1 0 -3.271287 -3.012382 -2.958711 + 12 1 0 -3.539223 -3.090767 -1.207510 + 13 1 0 -2.071071 -0.000257 -2.604190 + 14 1 0 0.257081 0.701747 -2.328860 + 15 53 0 2.886050 -0.614341 -1.277737 + 16 35 0 -1.884516 2.876931 -0.952079 + 17 28 0 -0.996511 1.337540 0.502209 + 18 7 0 0.705948 0.962544 1.430264 + 19 6 0 1.773456 1.777920 1.459327 + 20 6 0 2.943704 1.390279 2.116962 + 21 6 0 3.010218 0.142033 2.725524 + 22 6 0 1.903849 -0.696968 2.671478 + 23 6 0 0.757693 -0.249087 2.016540 + 24 6 0 -0.494150 -1.027365 1.930713 + 25 6 0 -0.640476 -2.318853 2.437287 + 26 6 0 -1.877858 -2.940326 2.328415 + 27 6 0 -2.929774 -2.255591 1.728874 + 28 6 0 -2.721783 -0.964943 1.236384 + 29 7 0 -1.515028 -0.383047 1.335429 + 30 6 0 1.653085 3.085162 0.751540 + 31 1 0 3.797347 2.069651 2.135425 + 32 1 0 3.920973 -0.177900 3.235861 + 33 1 0 1.930735 -1.680584 3.139460 + 34 1 0 0.198620 -2.831793 2.906427 + 35 1 0 -2.022828 -3.952158 2.713209 + 36 1 0 -3.917327 -2.711178 1.638941 + 37 6 0 -3.813959 -0.164107 0.611664 + 38 1 0 0.765283 3.635986 1.097092 + 39 1 0 1.502838 2.916745 -0.326622 + 40 1 0 2.548116 3.703791 0.895487 + 41 1 0 -3.480072 0.264969 -0.345228 + 42 1 0 -4.064085 0.695850 1.252837 + 43 1 0 -4.718490 -0.765992 0.457081 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1758624 0.1334118 0.1192964 + Leave Link 202 at Tue Dec 19 07:44:27 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3608.3067713939 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0723655230 Hartrees. + Nuclear repulsion after empirical dispersion term = 3608.2344058709 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 07:44:27 2023, MaxMem= 4718592000 cpu: 0.8 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24505 LenP2D= 63782. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 07:44:27 2023, MaxMem= 4718592000 cpu: 21.7 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 07:44:27 2023, MaxMem= 4718592000 cpu: 1.8 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999627 0.010275 -0.008322 -0.023890 Ang= 3.13 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7797 S= 0.5147 + Generating alternative initial guess. + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -5223.55024571152 + Leave Link 401 at Tue Dec 19 07:44:29 2023, MaxMem= 4718592000 cpu: 50.3 elap: 1.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.24923314910 + DIIS: error= 4.46D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.24923314910 IErMin= 1 ErrMin= 4.46D-03 + ErrMax= 4.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-02 BMatP= 2.88D-02 + IDIUse=3 WtCom= 9.55D-01 WtEn= 4.46D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.471 Goal= None Shift= 0.000 + Gap= 0.444 Goal= None Shift= 0.000 + GapD= 0.444 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.54D-04 MaxDP=2.19D-02 OVMax= 2.64D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.54D-04 CP: 1.00D+00 + E= -5223.25998048682 Delta-E= -0.010747337719 Rises=F Damp=F + DIIS: error= 3.66D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.25998048682 IErMin= 2 ErrMin= 3.66D-04 + ErrMax= 3.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-04 BMatP= 2.88D-02 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.66D-03 + Coeff-Com: -0.714D-01 0.107D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.712D-01 0.107D+01 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=4.22D-05 MaxDP=2.47D-03 DE=-1.07D-02 OVMax= 4.90D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.61D-05 CP: 1.00D+00 1.09D+00 + E= -5223.26003363401 Delta-E= -0.000053147189 Rises=F Damp=F + DIIS: error= 5.11D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -5223.26003363401 IErMin= 2 ErrMin= 3.66D-04 + ErrMax= 5.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-04 BMatP= 3.25D-04 + IDIUse=3 WtCom= 3.07D-01 WtEn= 6.93D-01 + Coeff-Com: -0.533D-01 0.731D+00 0.322D+00 + Coeff-En: 0.000D+00 0.280D+00 0.720D+00 + Coeff: -0.163D-01 0.418D+00 0.598D+00 + Gap= 0.125 Goal= None Shift= 0.000 + Gap= 0.098 Goal= None Shift= 0.000 + RMSDP=4.32D-05 MaxDP=3.60D-03 DE=-5.31D-05 OVMax= 1.23D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.09D-05 CP: 1.00D+00 1.10D+00 1.68D-01 + E= -5223.25986987380 Delta-E= 0.000163760204 Rises=F Damp=F + DIIS: error= 1.21D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -5223.26003363401 IErMin= 2 ErrMin= 3.66D-04 + ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-03 BMatP= 3.25D-04 + IDIUse=3 WtCom= 2.23D-01 WtEn= 7.77D-01 + Coeff-Com: -0.291D-01 0.370D+00 0.470D+00 0.190D+00 + Coeff-En: 0.000D+00 0.000D+00 0.658D+00 0.342D+00 + Coeff: -0.648D-02 0.824D-01 0.616D+00 0.308D+00 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.73D-05 MaxDP=2.96D-03 DE= 1.64D-04 OVMax= 1.01D-02 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.53D-05 CP: 1.00D+00 1.10D+00 4.94D-01 3.74D-01 + E= -5223.26011360009 Delta-E= -0.000243726290 Rises=F Damp=F + DIIS: error= 2.39D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.26011360009 IErMin= 5 ErrMin= 2.39D-04 + ErrMax= 2.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 3.25D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 + EnCoef did 3 forward-backward iterations + Coeff-Com: -0.577D-02 0.525D-01 0.393D+00 0.229D+00 0.331D+00 + Coeff-En: 0.000D+00 0.000D+00 0.196D+00 0.103D+00 0.701D+00 + Coeff: -0.575D-02 0.524D-01 0.393D+00 0.229D+00 0.332D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.15D-05 MaxDP=6.27D-04 DE=-2.44D-04 OVMax= 1.58D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 4.45D-06 CP: 1.00D+00 1.10D+00 6.53D-01 4.07D-01 4.20D-01 + E= -5223.26014446388 Delta-E= -0.000030863788 Rises=F Damp=F + DIIS: error= 5.69D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26014446388 IErMin= 6 ErrMin= 5.69D-05 + ErrMax= 5.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-06 BMatP= 1.69D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-02-0.286D-01 0.181D+00 0.119D+00 0.217D+00 0.510D+00 + Coeff: 0.110D-02-0.286D-01 0.181D+00 0.119D+00 0.217D+00 0.510D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.95D-06 MaxDP=3.56D-04 DE=-3.09D-05 OVMax= 1.39D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.44D-06 CP: 1.00D+00 1.10D+00 6.56D-01 4.34D-01 5.13D-01 + CP: 9.79D-01 + E= -5223.26014722042 Delta-E= -0.000002756533 Rises=F Damp=F + DIIS: error= 5.15D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26014722042 IErMin= 7 ErrMin= 5.15D-05 + ErrMax= 5.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 4.75D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.145D-02-0.198D-01-0.956D-02-0.108D-02 0.106D-01 0.165D+00 + Coeff-Com: 0.854D+00 + Coeff: 0.145D-02-0.198D-01-0.956D-02-0.108D-02 0.106D-01 0.165D+00 + Coeff: 0.854D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.06D-06 MaxDP=5.15D-04 DE=-2.76D-06 OVMax= 1.98D-03 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.49D-06 CP: 1.00D+00 1.10D+00 6.67D-01 4.54D-01 5.61D-01 + CP: 1.44D+00 1.56D+00 + E= -5223.26014974432 Delta-E= -0.000002523906 Rises=F Damp=F + DIIS: error= 4.58D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.26014974432 IErMin= 8 ErrMin= 4.58D-05 + ErrMax= 4.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-07 BMatP= 1.19D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.224D-03 0.205D-01-0.235D+00-0.151D+00-0.262D+00-0.489D+00 + Coeff-Com: 0.752D+00 0.137D+01 + Coeff: -0.224D-03 0.205D-01-0.235D+00-0.151D+00-0.262D+00-0.489D+00 + Coeff: 0.752D+00 0.137D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.29D-06 MaxDP=1.27D-03 DE=-2.52D-06 OVMax= 4.93D-03 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.92D-06 CP: 1.00D+00 1.10D+00 6.95D-01 4.94D-01 6.89D-01 + CP: 2.43D+00 3.00D+00 1.91D+00 + E= -5223.26015464393 Delta-E= -0.000004899613 Rises=F Damp=F + DIIS: error= 3.14D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26015464393 IErMin= 9 ErrMin= 3.14D-05 + ErrMax= 3.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-07 BMatP= 9.79D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D-02 0.400D-01-0.224D+00-0.148D+00-0.268D+00-0.630D+00 + Coeff-Com: -0.849D-01 0.128D+01 0.104D+01 + Coeff: -0.164D-02 0.400D-01-0.224D+00-0.148D+00-0.268D+00-0.630D+00 + Coeff: -0.849D-01 0.128D+01 0.104D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.07D-06 MaxDP=1.59D-03 DE=-4.90D-06 OVMax= 6.20D-03 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.14D-06 CP: 1.00D+00 1.10D+00 7.21D-01 5.46D-01 8.40D-01 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + E= -5223.26015817503 Delta-E= -0.000003531095 Rises=F Damp=F + DIIS: error= 1.23D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26015817503 IErMin=10 ErrMin= 1.23D-05 + ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 6.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.872D-03 0.164D-01-0.542D-01-0.365D-01-0.681D-01-0.199D+00 + Coeff-Com: -0.323D+00 0.222D+00 0.636D+00 0.807D+00 + Coeff: -0.872D-03 0.164D-01-0.542D-01-0.365D-01-0.681D-01-0.199D+00 + Coeff: -0.323D+00 0.222D+00 0.636D+00 0.807D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.66D-06 MaxDP=8.16D-04 DE=-3.53D-06 OVMax= 3.21D-03 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.79D-06 CP: 1.00D+00 1.10D+00 7.33D-01 5.66D-01 9.22D-01 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.67D+00 + E= -5223.26015885592 Delta-E= -0.000000680893 Rises=F Damp=F + DIIS: error= 5.67D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26015885592 IErMin=11 ErrMin= 5.67D-06 + ErrMax= 5.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-08 BMatP= 1.77D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.125D-03 0.418D-03 0.167D-01 0.113D-01 0.182D-01 0.360D-01 + Coeff-Com: -0.124D+00-0.168D+00 0.974D-01 0.408D+00 0.704D+00 + Coeff: -0.125D-03 0.418D-03 0.167D-01 0.113D-01 0.182D-01 0.360D-01 + Coeff: -0.124D+00-0.168D+00 0.974D-01 0.408D+00 0.704D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=1.86D-04 DE=-6.81D-07 OVMax= 7.32D-04 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.16D-07 CP: 1.00D+00 1.10D+00 7.34D-01 5.74D-01 9.33D-01 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.82D+00 + CP: 1.21D+00 + E= -5223.26015891699 Delta-E= -0.000000061069 Rises=F Damp=F + DIIS: error= 3.93D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.26015891699 IErMin=12 ErrMin= 3.93D-06 + ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 4.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.125D-03-0.365D-02 0.242D-01 0.160D-01 0.287D-01 0.727D-01 + Coeff-Com: -0.370D-02-0.168D+00-0.889D-01 0.802D-01 0.462D+00 0.581D+00 + Coeff: 0.125D-03-0.365D-02 0.242D-01 0.160D-01 0.287D-01 0.727D-01 + Coeff: -0.370D-02-0.168D+00-0.889D-01 0.802D-01 0.462D+00 0.581D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.16D-07 MaxDP=6.18D-05 DE=-6.11D-08 OVMax= 2.40D-04 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 2.49D-07 CP: 1.00D+00 1.10D+00 7.35D-01 5.74D-01 9.37D-01 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.86D+00 + CP: 1.29D+00 1.21D+00 + E= -5223.26015893714 Delta-E= -0.000000020149 Rises=F Damp=F + DIIS: error= 3.38D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.26015893714 IErMin=13 ErrMin= 3.38D-06 + ErrMax= 3.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-09 BMatP= 1.79D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.735D-04-0.117D-02 0.176D-02 0.866D-03 0.276D-02 0.748D-02 + Coeff-Com: 0.284D-01-0.659D-04-0.453D-01-0.788D-01-0.498D-01 0.198D+00 + Coeff-Com: 0.936D+00 + Coeff: 0.735D-04-0.117D-02 0.176D-02 0.866D-03 0.276D-02 0.748D-02 + Coeff: 0.284D-01-0.659D-04-0.453D-01-0.788D-01-0.498D-01 0.198D+00 + Coeff: 0.936D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.23D-07 MaxDP=4.04D-05 DE=-2.01D-08 OVMax= 1.38D-04 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 1.35D-07 CP: 1.00D+00 1.10D+00 7.35D-01 5.75D-01 9.38D-01 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.88D+00 + CP: 1.33D+00 1.66D+00 1.70D+00 + E= -5223.26015895183 Delta-E= -0.000000014694 Rises=F Damp=F + DIIS: error= 2.89D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.26015895183 IErMin=14 ErrMin= 2.89D-06 + ErrMax= 2.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-09 BMatP= 5.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-04 0.101D-02-0.915D-02-0.633D-02-0.104D-01-0.289D-01 + Coeff-Com: 0.815D-02 0.712D-01 0.225D-01-0.590D-01-0.203D+00-0.148D+00 + Coeff-Com: 0.433D+00 0.929D+00 + Coeff: -0.187D-04 0.101D-02-0.915D-02-0.633D-02-0.104D-01-0.289D-01 + Coeff: 0.815D-02 0.712D-01 0.225D-01-0.590D-01-0.203D+00-0.148D+00 + Coeff: 0.433D+00 0.929D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.02D-07 MaxDP=3.26D-05 DE=-1.47D-08 OVMax= 1.59D-04 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 9.90D-08 CP: 1.00D+00 1.10D+00 7.35D-01 5.75D-01 9.39D-01 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.88D+00 + CP: 1.36D+00 2.05D+00 2.49D+00 1.72D+00 + E= -5223.26015896381 Delta-E= -0.000000011980 Rises=F Damp=F + DIIS: error= 2.40D-06 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.26015896381 IErMin=15 ErrMin= 2.40D-06 + ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-09 BMatP= 3.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.737D-04 0.164D-02-0.715D-02-0.453D-02-0.880D-02-0.241D-01 + Coeff-Com: -0.218D-01 0.433D-01 0.548D-01 0.380D-01-0.835D-01-0.275D+00 + Coeff-Com: -0.553D+00 0.713D+00 0.113D+01 + Coeff: -0.737D-04 0.164D-02-0.715D-02-0.453D-02-0.880D-02-0.241D-01 + Coeff: -0.218D-01 0.433D-01 0.548D-01 0.380D-01-0.835D-01-0.275D+00 + Coeff: -0.553D+00 0.713D+00 0.113D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.26D-07 MaxDP=4.31D-05 DE=-1.20D-08 OVMax= 2.48D-04 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 1.72D-07 CP: 1.00D+00 1.10D+00 7.35D-01 5.76D-01 9.39D-01 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.89D+00 + CP: 1.39D+00 2.57D+00 3.00D+00 3.00D+00 1.77D+00 + E= -5223.26015897727 Delta-E= -0.000000013461 Rises=F Damp=F + DIIS: error= 1.73D-06 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -5223.26015897727 IErMin=16 ErrMin= 1.73D-06 + ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 2.97D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D-04-0.146D-03 0.497D-02 0.375D-02 0.518D-02 0.152D-01 + Coeff-Com: -0.245D-01-0.487D-01 0.138D-01 0.929D-01 0.169D+00 0.380D-02 + Coeff-Com: -0.755D+00-0.560D+00 0.661D+00 0.142D+01 + Coeff: -0.180D-04-0.146D-03 0.497D-02 0.375D-02 0.518D-02 0.152D-01 + Coeff: -0.245D-01-0.487D-01 0.138D-01 0.929D-01 0.169D+00 0.380D-02 + Coeff: -0.755D+00-0.560D+00 0.661D+00 0.142D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.41D-07 MaxDP=5.69D-05 DE=-1.35D-08 OVMax= 3.41D-04 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 2.79D-07 CP: 1.00D+00 1.10D+00 7.35D-01 5.76D-01 9.40D-01 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.90D+00 + CP: 1.42D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 + E= -5223.26015898750 Delta-E= -0.000000010226 Rises=F Damp=F + DIIS: error= 7.32D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -5223.26015898750 IErMin=17 ErrMin= 7.32D-07 + ErrMax= 7.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-10 BMatP= 1.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.202D-04-0.704D-03 0.489D-02 0.349D-02 0.562D-02 0.170D-01 + Coeff-Com: -0.269D-02-0.426D-01-0.141D-01 0.340D-01 0.116D+00 0.119D+00 + Coeff-Com: -0.890D-01-0.566D+00-0.207D+00 0.674D+00 0.949D+00 + Coeff: 0.202D-04-0.704D-03 0.489D-02 0.349D-02 0.562D-02 0.170D-01 + Coeff: -0.269D-02-0.426D-01-0.141D-01 0.340D-01 0.116D+00 0.119D+00 + Coeff: -0.890D-01-0.566D+00-0.207D+00 0.674D+00 0.949D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.47D-07 MaxDP=2.72D-05 DE=-1.02D-08 OVMax= 1.62D-04 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 1.98D-07 CP: 1.00D+00 1.10D+00 7.35D-01 5.76D-01 9.40D-01 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.90D+00 + CP: 1.43D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 1.51D+00 + E= -5223.26015898949 Delta-E= -0.000000001986 Rises=F Damp=F + DIIS: error= 3.48D-07 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -5223.26015898949 IErMin=18 ErrMin= 3.48D-07 + ErrMax= 3.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 5.82D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.123D-04-0.218D-03 0.349D-03 0.235D-03 0.595D-03 0.231D-02 + Coeff-Com: 0.631D-02-0.376D-02-0.907D-02-0.126D-01-0.263D-02 0.551D-01 + Coeff-Com: 0.237D+00-0.891D-01-0.362D+00-0.152D+00 0.484D+00 0.846D+00 + Coeff: 0.123D-04-0.218D-03 0.349D-03 0.235D-03 0.595D-03 0.231D-02 + Coeff: 0.631D-02-0.376D-02-0.907D-02-0.126D-01-0.263D-02 0.551D-01 + Coeff: 0.237D+00-0.891D-01-0.362D+00-0.152D+00 0.484D+00 0.846D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.01D-07 MaxDP=1.10D-05 DE=-1.99D-09 OVMax= 6.61D-05 + + Cycle 19 Pass 1 IDiag 1: + RMSU= 3.30D-08 CP: 1.00D+00 1.10D+00 7.35D-01 5.76D-01 9.40D-01 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.90D+00 + CP: 1.44D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 1.71D+00 1.38D+00 + E= -5223.26015898994 Delta-E= -0.000000000447 Rises=F Damp=F + DIIS: error= 1.19D-07 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -5223.26015898994 IErMin=19 ErrMin= 1.19D-07 + ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-11 BMatP= 1.78D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.243D-07 0.799D-04-0.104D-02-0.721D-03-0.111D-02-0.296D-02 + Coeff-Com: 0.273D-02 0.799D-02 0.377D-03-0.122D-01-0.271D-01-0.138D-02 + Coeff-Com: 0.132D+00 0.878D-01-0.132D+00-0.218D+00 0.527D-02 0.401D+00 + Coeff-Com: 0.760D+00 + Coeff: 0.243D-07 0.799D-04-0.104D-02-0.721D-03-0.111D-02-0.296D-02 + Coeff: 0.273D-02 0.799D-02 0.377D-03-0.122D-01-0.271D-01-0.138D-02 + Coeff: 0.132D+00 0.878D-01-0.132D+00-0.218D+00 0.527D-02 0.401D+00 + Coeff: 0.760D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.17D-08 MaxDP=2.93D-06 DE=-4.47D-10 OVMax= 1.84D-05 + + Cycle 20 Pass 1 IDiag 1: + RMSU= 1.52D-08 CP: 1.00D+00 1.10D+00 7.35D-01 5.76D-01 9.40D-01 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.90D+00 + CP: 1.44D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 1.75D+00 1.49D+00 1.25D+00 + E= -5223.26015899004 Delta-E= -0.000000000109 Rises=F Damp=F + DIIS: error= 8.58D-08 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.26015899004 IErMin=20 ErrMin= 8.58D-08 + ErrMax= 8.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 4.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.202D-05 0.806D-04-0.624D-03-0.417D-03-0.723D-03-0.198D-02 + Coeff-Com: 0.322D-03 0.502D-02 0.186D-02-0.469D-02-0.148D-01-0.110D-01 + Coeff-Com: 0.288D-01 0.666D-01-0.589D-02-0.914D-01-0.934D-01 0.648D-01 + Coeff-Com: 0.434D+00 0.623D+00 + Coeff: -0.202D-05 0.806D-04-0.624D-03-0.417D-03-0.723D-03-0.198D-02 + Coeff: 0.322D-03 0.502D-02 0.186D-02-0.469D-02-0.148D-01-0.110D-01 + Coeff: 0.288D-01 0.666D-01-0.589D-02-0.914D-01-0.934D-01 0.648D-01 + Coeff: 0.434D+00 0.623D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.07D-08 MaxDP=9.03D-07 DE=-1.09D-10 OVMax= 4.47D-06 + + Cycle 21 Pass 1 IDiag 1: + Restarting incremental Fock formation. + E= -5223.26015899000 Delta-E= 0.000000000042 Rises=F Damp=F + DIIS: error= 6.23D-08 at cycle 21 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -5223.26015899004 IErMin=20 ErrMin= 6.23D-08 + ErrMax= 6.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-12 BMatP= 1.53D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.236D-05 0.753D-04 0.815D-04 0.374D-04 0.174D-03-0.675D-03 + Coeff-Com: -0.398D-03 0.515D-03 0.146D-02 0.230D-02-0.382D-02-0.296D-01 + Coeff-Com: 0.167D-03 0.398D-01 0.314D-01-0.436D-01-0.105D+00-0.568D-01 + Coeff-Com: 0.276D+00 0.888D+00 + Coeff: -0.236D-05 0.753D-04 0.815D-04 0.374D-04 0.174D-03-0.675D-03 + Coeff: -0.398D-03 0.515D-03 0.146D-02 0.230D-02-0.382D-02-0.296D-01 + Coeff: 0.167D-03 0.398D-01 0.314D-01-0.436D-01-0.105D+00-0.568D-01 + Coeff: 0.276D+00 0.888D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.02D-09 MaxDP=7.40D-07 DE= 4.18D-11 OVMax= 3.12D-06 + + SCF Done: E(UPBE1PBE) = -5223.26015899 A.U. after 21 cycles + NFock= 21 Conv=0.80D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7796 S= 0.5147 + = 0.00000000000 + KE= 5.024898721549D+03 PE=-1.955950640422D+04 EE= 5.703113117808D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7796, after 0.7504 + Leave Link 502 at Tue Dec 19 07:46:28 2023, MaxMem= 4718592000 cpu: 4272.4 elap: 119.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24505 LenP2D= 63782. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 07:46:29 2023, MaxMem= 4718592000 cpu: 28.2 elap: 0.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 07:46:29 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 07:46:44 2023, MaxMem= 4718592000 cpu: 526.2 elap: 14.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 7.47198101D-01-2.64968925D+00 2.05537134D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000861747 -0.000434594 0.000764322 + 2 6 0.001138474 -0.000342016 0.000432201 + 3 6 0.000772286 0.000912266 -0.000728554 + 4 6 -0.000579350 -0.000813008 0.000239880 + 5 6 0.000581516 0.000047322 0.000272336 + 6 6 0.001249584 0.000890358 -0.000774359 + 7 1 0.000031439 0.000236036 -0.000279001 + 8 1 -0.000047815 0.000022785 -0.000105293 + 9 6 -0.000108967 -0.000358269 -0.000309126 + 10 1 0.000069049 0.000005134 -0.000057965 + 11 1 0.000098991 0.000171032 0.000147527 + 12 1 0.000217800 0.000099275 0.000169829 + 13 1 -0.000402024 -0.000399109 0.000157240 + 14 1 -0.001624744 -0.000285743 0.000191914 + 15 53 -0.000336447 0.000187106 -0.000289305 + 16 35 -0.000004529 0.000255628 0.000173499 + 17 28 -0.000296537 -0.000551123 0.000514749 + 18 7 -0.000039549 0.000011135 -0.000902970 + 19 6 0.000246161 -0.000209348 0.000359863 + 20 6 0.000075677 0.000226175 -0.000121043 + 21 6 -0.000339517 0.000030039 0.000022285 + 22 6 -0.000010553 -0.000083538 0.000039177 + 23 6 -0.000017546 0.000140649 0.000230281 + 24 6 0.000203475 0.000007760 0.000111170 + 25 6 -0.000155110 0.000075746 0.000037487 + 26 6 0.000182226 -0.000017047 0.000051091 + 27 6 0.000066323 -0.000057822 0.000039206 + 28 6 -0.000322637 0.000135923 0.000172911 + 29 7 0.000175638 -0.000003370 -0.000558897 + 30 6 -0.000038816 -0.000003555 -0.000021878 + 31 1 0.000031085 0.000013211 0.000026342 + 32 1 0.000036830 0.000029850 -0.000034828 + 33 1 -0.000037311 0.000000833 -0.000003960 + 34 1 0.000003492 -0.000052421 -0.000032130 + 35 1 -0.000016916 0.000013194 0.000000685 + 36 1 -0.000008790 0.000027099 0.000048135 + 37 6 -0.000025454 -0.000034324 -0.000024617 + 38 1 0.000007969 0.000070658 -0.000065842 + 39 1 0.000031607 0.000033555 -0.000008100 + 40 1 0.000025791 -0.000062462 0.000055405 + 41 1 0.000034321 0.000052733 0.000059163 + 42 1 0.000033584 0.000010008 -0.000006160 + 43 1 -0.000038958 0.000002240 0.000007332 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001624744 RMS 0.000353497 + Leave Link 716 at Tue Dec 19 07:46:44 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001661090 RMS 0.000207032 + Search for a local minimum. + Step number 7 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 7 + DE= -6.60D-05 DEPred=-6.74D-05 R= 9.80D-01 + TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 2.9296D-01 1.3876D+00 + Trust test= 9.80D-01 RLast= 4.63D-01 DXMaxT set to 2.93D-01 + ITU= 1 1 1 -1 0 1 0 + Eigenvalues --- 0.00033 0.00856 0.00871 0.00877 0.00992 + Eigenvalues --- 0.01523 0.01688 0.01726 0.01792 0.01914 + Eigenvalues --- 0.02012 0.02028 0.02052 0.02061 0.02076 + Eigenvalues --- 0.02100 0.02102 0.02147 0.02164 0.02167 + Eigenvalues --- 0.02183 0.02192 0.02199 0.02200 0.02220 + Eigenvalues --- 0.02222 0.02267 0.02306 0.02348 0.02412 + Eigenvalues --- 0.02576 0.03386 0.04873 0.06678 0.07114 + Eigenvalues --- 0.07158 0.07182 0.07263 0.07494 0.07537 + Eigenvalues --- 0.09794 0.12200 0.12662 0.13323 0.14110 + Eigenvalues --- 0.14947 0.15524 0.15904 0.15996 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16002 0.16005 0.16015 0.16034 + Eigenvalues --- 0.16622 0.17476 0.20627 0.21787 0.22073 + Eigenvalues --- 0.22118 0.22137 0.23114 0.23508 0.23651 + Eigenvalues --- 0.23971 0.24858 0.24870 0.24954 0.25007 + Eigenvalues --- 0.25196 0.25436 0.32437 0.33256 0.33260 + Eigenvalues --- 0.33289 0.33369 0.33461 0.33525 0.33543 + Eigenvalues --- 0.33644 0.33728 0.33831 0.33881 0.33953 + Eigenvalues --- 0.34172 0.34564 0.34567 0.34686 0.34737 + Eigenvalues --- 0.34809 0.34926 0.35344 0.35657 0.40166 + Eigenvalues --- 0.41388 0.42134 0.42325 0.42535 0.43610 + Eigenvalues --- 0.44212 0.45098 0.45986 0.46177 0.46327 + Eigenvalues --- 0.47022 0.47150 0.47581 0.49629 0.52857 + Eigenvalues --- 0.54963 0.55196 0.66519 + RFO step: Lambda=-4.81089725D-05 EMin= 3.32532706D-04 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.03315376 RMS(Int)= 0.00077795 + Iteration 2 RMS(Cart)= 0.00088011 RMS(Int)= 0.00001373 + Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00001371 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001371 + ITry= 1 IFail=0 DXMaxC= 1.92D-01 DCOld= 1.00D+10 DXMaxT= 2.93D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63443 0.00120 0.00000 0.00108 0.00108 2.63551 + R2 2.63503 -0.00045 0.00000 -0.00078 -0.00078 2.63425 + R3 3.93770 0.00049 0.00000 0.00023 0.00027 3.93797 + R4 7.03312 0.00039 0.00000 0.02229 0.02230 7.05542 + R5 2.63174 -0.00025 0.00000 -0.00062 -0.00062 2.63112 + R6 2.06159 0.00035 0.00000 0.00014 0.00014 2.06173 + R7 2.64390 0.00108 0.00000 0.00093 0.00093 2.64483 + R8 2.06678 -0.00003 0.00000 0.00010 0.00010 2.06688 + R9 2.64195 0.00039 0.00000 -0.00050 -0.00051 2.64144 + R10 2.83463 0.00020 0.00000 0.00004 0.00004 2.83467 + R11 2.63356 0.00069 0.00000 0.00092 0.00092 2.63449 + R12 2.06399 0.00051 0.00000 0.00002 0.00002 2.06401 + R13 2.05681 0.00166 0.00000 0.00075 0.00075 2.05755 + R14 2.07648 -0.00008 0.00000 -0.00042 -0.00042 2.07606 + R15 2.08439 -0.00018 0.00000 -0.00022 -0.00022 2.08417 + R16 2.07850 0.00027 0.00000 0.00073 0.00073 2.07923 + R17 8.87414 -0.00014 0.00000 0.04543 0.04540 8.91954 + R18 4.33947 -0.00014 0.00000 0.00152 0.00152 4.34100 + R19 3.73204 0.00027 0.00000 0.00033 0.00033 3.73237 + R20 3.74315 0.00007 0.00000 0.00021 0.00022 3.74337 + R21 2.53903 -0.00026 0.00000 0.00001 0.00001 2.53904 + R22 2.54549 -0.00006 0.00000 0.00008 0.00008 2.54556 + R23 2.64037 0.00016 0.00000 0.00002 0.00002 2.64039 + R24 2.81838 -0.00005 0.00000 0.00003 0.00003 2.81841 + R25 2.62726 -0.00020 0.00000 -0.00010 -0.00010 2.62715 + R26 2.06196 -0.00003 0.00000 -0.00000 -0.00000 2.06196 + R27 2.62590 0.00018 0.00000 -0.00002 -0.00002 2.62588 + R28 2.06342 0.00004 0.00000 0.00000 0.00000 2.06342 + R29 2.63426 0.00006 0.00000 0.00004 0.00004 2.63430 + R30 2.05905 -0.00003 0.00000 -0.00004 -0.00004 2.05900 + R31 2.79027 0.00018 0.00000 0.00010 0.00009 2.79036 + R32 2.63613 -0.00002 0.00000 -0.00004 -0.00004 2.63609 + R33 2.54356 -0.00002 0.00000 0.00012 0.00011 2.54368 + R34 2.62475 0.00018 0.00000 0.00016 0.00016 2.62491 + R35 2.05909 -0.00002 0.00000 -0.00001 -0.00001 2.05908 + R36 2.62858 0.00006 0.00000 0.00005 0.00004 2.62862 + R37 2.06395 -0.00001 0.00000 -0.00001 -0.00001 2.06393 + R38 2.63993 0.00006 0.00000 0.00012 0.00012 2.64005 + R39 2.06223 0.00000 0.00000 0.00007 0.00007 2.06231 + R40 2.53862 -0.00016 0.00000 -0.00014 -0.00014 2.53848 + R41 2.81846 -0.00000 0.00000 -0.00004 -0.00004 2.81842 + R42 2.07956 -0.00007 0.00000 -0.00013 -0.00013 2.07944 + R43 2.08159 -0.00003 0.00000 0.00005 0.00005 2.08164 + R44 2.07397 -0.00007 0.00000 -0.00000 -0.00000 2.07397 + R45 2.07976 -0.00008 0.00000 -0.00019 -0.00019 2.07956 + R46 2.08144 -0.00002 0.00000 0.00020 0.00020 2.08164 + R47 2.07383 -0.00003 0.00000 -0.00010 -0.00010 2.07373 + A1 2.10241 0.00008 0.00000 -0.00012 -0.00014 2.10227 + A2 2.08894 -0.00003 0.00000 0.00009 0.00008 2.08902 + A3 1.88679 0.00021 0.00000 -0.00457 -0.00455 1.88224 + A4 2.09184 -0.00004 0.00000 0.00002 0.00005 2.09189 + A5 0.97804 0.00036 0.00000 -0.00612 -0.00612 0.97192 + A6 2.08190 0.00021 0.00000 0.00029 0.00029 2.08219 + A7 2.10394 -0.00020 0.00000 -0.00003 -0.00004 2.10390 + A8 2.09734 -0.00001 0.00000 -0.00026 -0.00027 2.09708 + A9 2.12069 -0.00035 0.00000 -0.00045 -0.00045 2.12024 + A10 2.07711 0.00008 0.00000 -0.00024 -0.00024 2.07688 + A11 2.08538 0.00028 0.00000 0.00069 0.00068 2.08606 + A12 2.05862 0.00010 0.00000 0.00028 0.00027 2.05889 + A13 2.11028 -0.00031 0.00000 -0.00141 -0.00141 2.10887 + A14 2.11409 0.00021 0.00000 0.00120 0.00120 2.11529 + A15 2.12043 0.00001 0.00000 -0.00012 -0.00012 2.12031 + A16 2.09768 0.00025 0.00000 0.00028 0.00028 2.09796 + A17 2.06488 -0.00026 0.00000 -0.00016 -0.00016 2.06472 + A18 2.08166 -0.00004 0.00000 0.00000 0.00001 2.08168 + A19 2.11625 0.00001 0.00000 -0.00003 -0.00004 2.11622 + A20 2.08527 0.00004 0.00000 0.00003 0.00002 2.08529 + A21 1.94708 0.00002 0.00000 -0.00026 -0.00027 1.94682 + A22 1.93184 0.00016 0.00000 0.00050 0.00050 1.93234 + A23 1.94546 0.00006 0.00000 -0.00050 -0.00050 1.94496 + A24 1.87178 -0.00004 0.00000 0.00234 0.00234 1.87412 + A25 1.89313 -0.00009 0.00000 -0.00034 -0.00034 1.89279 + A26 1.87131 -0.00012 0.00000 -0.00170 -0.00170 1.86960 + A27 1.89101 0.00018 0.00000 0.00558 0.00561 1.89662 + A28 1.24846 -0.00016 0.00000 -0.00137 -0.00144 1.24703 + A29 1.33552 0.00001 0.00000 -0.00519 -0.00517 1.33035 + A30 1.93725 0.00020 0.00000 0.01453 0.01450 1.95175 + A31 0.91028 -0.00026 0.00000 -0.00695 -0.00683 0.90344 + A32 1.58562 -0.00003 0.00000 -0.01525 -0.01523 1.57039 + A33 2.43142 -0.00003 0.00000 -0.00267 -0.00267 2.42875 + A34 2.41505 0.00020 0.00000 0.00262 0.00263 2.41767 + A35 1.43341 -0.00016 0.00000 0.00020 0.00019 1.43361 + A36 2.18933 -0.00021 0.00000 0.00017 0.00017 2.18950 + A37 1.99154 0.00012 0.00000 0.00001 0.00001 1.99155 + A38 2.10126 0.00009 0.00000 -0.00009 -0.00010 2.10116 + A39 2.10280 0.00008 0.00000 0.00012 0.00012 2.10292 + A40 2.04601 -0.00009 0.00000 0.00010 0.00010 2.04611 + A41 2.13429 0.00001 0.00000 -0.00022 -0.00022 2.13407 + A42 2.08885 -0.00005 0.00000 -0.00001 -0.00001 2.08884 + A43 2.08343 0.00004 0.00000 0.00003 0.00003 2.08346 + A44 2.11085 0.00002 0.00000 -0.00001 -0.00001 2.11084 + A45 2.07943 -0.00005 0.00000 -0.00008 -0.00008 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Force 0.000207 0.000300 YES + Maximum Displacement 0.192073 0.001800 NO + RMS Displacement 0.033114 0.001200 NO + Predicted change in Energy=-2.533398D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 07:46:45 2023, MaxMem= 4718592000 cpu: 11.1 elap: 0.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.433998 -0.945354 -2.203125 + 2 6 0 0.935820 -0.709111 -2.316439 + 3 6 0 1.823071 -1.466535 -1.556389 + 4 6 0 1.371712 -2.464728 -0.685346 + 5 6 0 -0.007694 -2.658251 -0.568685 + 6 6 0 -0.914127 -1.905573 -1.313937 + 7 1 0 1.312069 0.056072 -2.997071 + 8 1 0 2.896245 -1.276646 -1.648674 + 9 6 0 2.342939 -3.314157 0.079712 + 10 1 0 1.858437 -3.816291 0.928267 + 11 1 0 2.769229 -4.098731 -0.567666 + 12 1 0 3.184410 -2.717464 0.462473 + 13 1 0 -0.401488 -3.397756 0.132044 + 14 1 0 -1.982142 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7.381048 7.495836 + 20 C 5.355002 5.613731 7.320499 8.340159 8.583832 + 21 C 5.644959 5.064481 6.842583 8.251045 8.640026 + 22 C 5.086570 4.189839 5.690842 7.178104 7.621338 + 23 C 4.110671 3.958595 5.024348 6.081642 6.407734 + 24 C 4.046934 3.718133 4.053101 5.021982 5.383223 + 25 C 4.932921 3.640527 3.719241 5.192226 5.738965 + 26 C 5.418065 4.228688 3.427040 4.633787 5.184075 + 27 C 5.137629 4.796373 3.519874 3.812384 4.144386 + 28 C 4.289679 4.832238 3.880560 3.626511 3.696274 + 29 N 3.679496 4.330355 4.120028 4.293713 4.421110 + 30 C 4.671593 6.424102 7.652332 7.829201 7.768678 + 31 H 6.110816 6.484698 8.309418 9.300744 9.517008 + 32 H 6.568349 5.614881 7.544247 9.161046 9.612790 + 33 H 5.689197 4.123681 5.567414 7.360440 7.913730 + 34 H 5.541591 3.660384 4.193703 6.053463 6.690496 + 35 H 6.306363 4.660523 3.721129 5.178843 5.823824 + 36 H 5.870265 5.567581 3.882177 3.791915 4.060857 + 37 C 4.629255 5.941011 4.739869 3.524269 3.147600 + 38 H 5.060861 7.025616 7.957695 7.852656 7.662244 + 39 H 3.930474 6.104143 7.280672 7.294139 7.212760 + 40 H 5.570976 7.180875 8.599997 8.877361 8.831723 + 41 H 3.897933 5.788670 4.719235 3.178556 2.635783 + 42 H 5.321386 6.770411 5.765636 4.602950 4.132126 + 43 H 5.328779 6.430019 4.835834 3.332775 2.900977 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.772416 0.000000 + 13 H 3.321808 3.664784 0.000000 + 14 H 5.200492 5.462550 2.447795 0.000000 + 15 I 6.819459 6.887875 5.168311 3.122049 0.000000 + 16 Br 6.379417 6.086548 3.289175 3.379153 5.968097 + 17 Ni 6.010672 5.309106 3.531923 3.168220 4.720017 + 18 N 7.140382 6.401978 4.972453 3.772273 3.826226 + 19 C 8.246621 7.650114 5.837715 4.184739 3.820091 + 20 C 9.161693 8.542285 6.999156 5.200131 3.948928 + 21 C 9.054051 8.310032 7.352175 5.748054 4.061810 + 22 C 8.006349 7.122697 6.641556 5.421681 4.045851 + 23 C 6.985196 6.075598 5.421789 4.457257 3.924898 + 24 C 5.975039 4.836303 4.925045 4.652608 4.656802 + 25 C 6.055671 4.759977 5.756872 5.707396 5.357980 + 26 C 5.478921 3.955497 5.784824 6.289682 6.372015 + 27 C 4.768368 3.110806 5.004253 5.962134 6.723730 + 28 C 4.706970 3.284944 4.048038 4.955018 6.145527 + 29 N 5.341563 4.188754 4.014332 4.221201 5.118106 + 30 C 8.671613 8.244326 5.838099 4.101191 4.432605 + 31 H 10.094460 9.558184 7.788016 5.815410 4.449323 + 32 H 9.922702 9.186368 8.357914 6.684218 4.631786 + 33 H 8.145324 7.173902 7.208772 6.173460 4.607284 + 34 H 6.830521 5.623551 6.621123 6.302202 5.393295 + 35 H 5.893979 4.365119 6.668586 7.232920 7.104953 + 36 H 4.658259 2.890722 5.415214 6.715401 7.667783 + 37 C 4.602294 3.342472 3.698421 5.129043 6.980354 + 38 H 8.760222 8.227862 5.854160 4.502730 5.341166 + 39 H 8.057997 7.835085 5.096356 3.200594 3.951824 + 40 H 9.690044 9.309177 6.829716 4.930607 4.891848 + 41 H 4.217356 3.353268 2.713445 4.290290 6.506220 + 42 H 5.671371 4.428369 4.436774 5.661462 7.535558 + 43 H 4.319506 2.954468 4.150962 5.912172 7.791363 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.297158 0.000000 + 18 N 4.005317 1.975086 0.000000 + 19 C 4.514312 2.963858 1.343604 0.000000 + 20 C 5.908720 4.258947 2.379604 1.397232 0.000000 + 21 C 6.704501 4.736045 2.767883 2.410132 1.390229 + 22 C 6.344936 4.154453 2.393638 2.758708 2.396842 + 23 C 5.056770 2.808724 1.347055 2.334718 2.734351 + 24 C 5.050428 2.808155 2.377197 3.637951 4.207148 + 25 C 6.329376 4.152020 3.687063 4.854505 5.167886 + 26 C 6.681877 4.734097 4.766284 6.029255 6.484584 + 27 C 5.888270 4.260640 4.864969 6.202261 6.924344 + 28 C 4.504165 2.969410 3.937717 5.271254 6.198852 + 29 N 4.002430 1.980906 2.599002 3.937444 4.862129 + 30 C 3.927345 3.184291 2.421505 1.491437 2.530229 + 31 H 6.513534 5.117430 3.358603 2.153708 1.091141 + 32 H 7.782077 5.827189 3.859792 3.404847 2.160103 + 33 H 7.216842 4.963423 3.377467 3.848036 3.391283 + 34 H 7.200130 4.958774 4.102613 5.081297 5.097307 + 35 H 7.755230 5.824245 5.766138 6.987076 7.318890 + 36 H 6.491097 5.120206 5.909325 7.251044 8.008250 + 37 C 3.931821 3.194923 4.730252 5.976631 7.096270 + 38 H 3.414584 2.946428 2.691109 2.144900 3.293880 + 39 H 3.455381 3.082120 2.750346 2.135316 3.217575 + 40 H 4.867593 4.279886 3.345607 2.151164 2.646248 + 41 H 3.110955 2.820384 4.588618 5.744372 6.959637 + 42 H 3.817127 3.241522 4.795924 5.957822 7.109249 + 43 H 4.826186 4.272752 5.774739 7.043329 8.130476 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389556 0.000000 + 23 C 2.393762 1.394014 0.000000 + 24 C 3.779038 2.531539 1.476595 0.000000 + 25 C 4.412221 3.026477 2.532910 1.394961 0.000000 + 26 C 5.792616 4.410526 3.779813 2.394311 1.389042 + 27 C 6.482899 5.165448 4.207993 2.735291 2.397264 + 28 C 6.024994 4.850462 3.637083 2.334131 2.758059 + 29 N 4.763238 3.684126 2.376549 1.346055 2.392993 + 30 C 3.794672 4.248805 3.676893 4.787083 6.107775 + 31 H 2.164083 3.395025 3.825015 5.296450 6.248589 + 32 H 1.091915 2.157970 3.391006 4.681845 5.101917 + 33 H 2.158295 1.089578 2.164705 2.787054 2.740835 + 34 H 4.096575 2.742522 2.788192 2.165107 1.089617 + 35 H 6.488164 5.100784 4.682948 3.391777 2.157569 + 36 H 7.570698 6.245744 5.297345 3.826113 3.395511 + 37 C 7.150757 6.100645 4.783500 3.675038 4.248081 + 38 H 4.462909 4.748443 3.990163 4.898505 6.261419 + 39 H 4.389141 4.712537 4.011181 4.968165 6.298710 + 40 H 4.031205 4.789163 4.481909 5.719339 6.986804 + 41 H 7.172585 6.239521 4.870946 3.966199 4.741304 + 42 H 7.256616 6.296634 4.981300 4.026216 4.712158 + 43 H 8.105392 6.982736 5.716663 4.481253 4.792379 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391008 0.000000 + 28 C 2.409812 1.397054 0.000000 + 29 N 2.767309 2.379697 1.343304 0.000000 + 30 C 7.160002 7.105813 5.982468 4.734388 0.000000 + 31 H 7.572943 8.008418 7.247312 5.906179 2.746482 + 32 H 6.487138 7.315861 6.981684 5.762455 4.686318 + 33 H 4.092676 5.093368 5.077012 4.100023 5.337588 + 34 H 2.158217 3.392002 3.847414 3.376542 6.462420 + 35 H 1.092186 2.161026 3.404937 3.859475 8.178466 + 36 H 2.165050 1.091326 2.154357 3.359148 8.088894 + 37 C 3.795127 2.530617 1.491443 2.420023 6.362962 + 38 H 7.191195 6.979194 5.769532 4.621719 1.100390 + 39 H 7.269034 7.121669 5.954802 4.778698 1.101558 + 40 H 8.111054 8.137577 7.048999 5.779881 1.097498 + 41 H 4.474781 3.315548 2.142227 2.659272 5.943784 + 42 H 4.371186 3.189871 2.134972 2.776396 6.238780 + 43 H 4.038440 2.654112 2.152777 3.342821 7.449855 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505504 0.000000 + 33 H 4.307596 2.495627 0.000000 + 34 H 6.129159 4.583565 2.093334 0.000000 + 35 H 8.394851 7.060367 4.579605 2.495564 0.000000 + 36 H 9.090064 8.390931 6.124529 4.308447 2.506695 + 37 C 8.078102 8.167906 6.456273 5.336891 4.687644 + 38 H 3.572315 5.395431 5.813124 6.738919 8.242099 + 39 H 3.464182 5.298755 5.773400 6.722938 8.300492 + 40 H 2.402310 4.736337 5.865845 7.230094 9.100153 + 41 H 7.885451 8.225988 6.719449 5.804455 5.415087 + 42 H 8.044864 8.281817 6.721107 5.774164 5.274166 + 43 H 9.130537 9.094127 7.227833 5.869412 4.746030 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.748363 0.000000 + 38 H 7.902141 5.964014 0.000000 + 39 H 8.064096 6.227880 1.757210 0.000000 + 40 H 9.138539 7.451486 1.795713 1.790052 0.000000 + 41 H 3.612310 1.100458 5.582069 5.642074 7.034880 + 42 H 3.419732 1.101555 5.671603 6.232997 7.292432 + 43 H 2.415782 1.097372 7.054042 7.277956 8.540822 + 41 42 43 + 41 H 0.000000 + 42 H 1.755782 0.000000 + 43 H 1.799979 1.788063 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 4.24D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.910167 -1.196520 -1.463255 + 2 6 0 0.520844 -2.464173 -1.031357 + 3 6 0 -0.804121 -2.861216 -1.190747 + 4 6 0 -1.753548 -2.019036 -1.780789 + 5 6 0 -1.342346 -0.742769 -2.175603 + 6 6 0 -0.022751 -0.321683 -2.017803 + 7 1 0 1.245557 -3.142507 -0.578609 + 8 1 0 -1.104154 -3.856167 -0.849674 + 9 6 0 -3.162226 -2.484621 -2.002116 + 10 1 0 -3.844113 -1.640277 -2.172520 + 11 1 0 -3.221953 -3.140092 -2.887084 + 12 1 0 -3.533660 -3.064432 -1.143933 + 13 1 0 -2.062723 -0.040333 -2.600578 + 14 1 0 0.260438 0.682014 -2.330698 + 15 53 0 2.899329 -0.606081 -1.270387 + 16 35 0 -1.979868 2.818030 -0.975287 + 17 28 0 -1.031938 1.324070 0.489789 + 18 7 0 0.692484 1.015241 1.401907 + 19 6 0 1.735853 1.861793 1.403377 + 20 6 0 2.923609 1.521905 2.056041 + 21 6 0 3.032675 0.289096 2.689307 + 22 6 0 1.951346 -0.583194 2.662768 + 23 6 0 0.786388 -0.183044 2.010062 + 24 6 0 -0.441487 -1.000974 1.949678 + 25 6 0 -0.541668 -2.288940 2.476008 + 26 6 0 -1.760027 -2.950455 2.389788 + 27 6 0 -2.839333 -2.307660 1.792445 + 28 6 0 -2.677165 -1.018477 1.279152 + 29 7 0 -1.488371 -0.397772 1.356343 + 30 6 0 1.570177 3.150494 0.671129 + 31 1 0 3.756943 2.226267 2.052078 + 32 1 0 3.957148 0.006745 3.197152 + 33 1 0 2.011982 -1.556019 3.149715 + 34 1 0 0.318258 -2.768636 2.942577 + 35 1 0 -1.868955 -3.960615 2.790514 + 36 1 0 -3.813181 -2.794948 1.720594 + 37 6 0 -3.800935 -0.260989 0.656453 + 38 1 0 0.664270 3.677085 1.007122 + 39 1 0 1.425055 2.956482 -0.403454 + 40 1 0 2.443791 3.801893 0.801428 + 41 1 0 -3.485960 0.180797 -0.300951 + 42 1 0 -4.083261 0.587948 1.299121 + 43 1 0 -4.681773 -0.897397 0.503694 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1761822 0.1329127 0.1189483 + Leave Link 202 at Tue Dec 19 07:46:45 2023, MaxMem= 4718592000 cpu: 1.0 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.7621029315 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0722639598 Hartrees. + Nuclear repulsion after empirical dispersion term = 3606.6898389717 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 07:46:45 2023, MaxMem= 4718592000 cpu: 0.8 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24496 LenP2D= 63774. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 07:46:45 2023, MaxMem= 4718592000 cpu: 21.4 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 07:46:46 2023, MaxMem= 4718592000 cpu: 2.2 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999895 0.008280 -0.003649 -0.011292 Ang= 1.66 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7796 S= 0.5147 + Generating alternative initial guess. + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -5223.55016700393 + Leave Link 401 at Tue Dec 19 07:46:47 2023, MaxMem= 4718592000 cpu: 51.5 elap: 1.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.25763451256 + DIIS: error= 1.99D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.25763451256 IErMin= 1 ErrMin= 1.99D-03 + ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-03 BMatP= 6.59D-03 + IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.471 Goal= None Shift= 0.000 + Gap= 0.444 Goal= None Shift= 0.000 + GapD= 0.444 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.22D-04 MaxDP=1.15D-02 OVMax= 1.38D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.22D-04 CP: 1.00D+00 + E= -5223.26014487894 Delta-E= -0.002510366387 Rises=F Damp=F + DIIS: error= 1.96D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.26014487894 IErMin= 2 ErrMin= 1.96D-04 + ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-05 BMatP= 6.59D-03 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 + Coeff-Com: -0.754D-01 0.108D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.753D-01 0.108D+01 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.90D-05 MaxDP=1.30D-03 DE=-2.51D-03 OVMax= 2.20D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.56D-05 CP: 1.00D+00 1.09D+00 + E= -5223.26017135786 Delta-E= -0.000026478916 Rises=F Damp=F + DIIS: error= 1.18D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -5223.26017135786 IErMin= 3 ErrMin= 1.18D-04 + ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-05 BMatP= 6.83D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 + Coeff-Com: -0.431D-01 0.558D+00 0.485D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.431D-01 0.557D+00 0.486D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.15D-06 MaxDP=5.13D-04 DE=-2.65D-05 OVMax= 1.24D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 6.93D-06 CP: 1.00D+00 1.10D+00 6.23D-01 + E= -5223.26018014888 Delta-E= -0.000008791027 Rises=F Damp=F + DIIS: error= 6.01D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.26018014888 IErMin= 4 ErrMin= 6.01D-05 + ErrMax= 6.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-06 BMatP= 4.02D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.131D-01 0.151D+00 0.301D+00 0.561D+00 + Coeff: -0.131D-01 0.151D+00 0.301D+00 0.561D+00 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.75D-06 MaxDP=2.35D-04 DE=-8.79D-06 OVMax= 7.58D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.78D-06 CP: 1.00D+00 1.10D+00 7.44D-01 7.64D-01 + E= -5223.26018206315 Delta-E= -0.000001914264 Rises=F Damp=F + DIIS: error= 4.47D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.26018206315 IErMin= 5 ErrMin= 4.47D-05 + ErrMax= 4.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-06 BMatP= 7.91D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.224D-02 0.133D-01 0.151D+00 0.445D+00 0.393D+00 + Coeff: -0.224D-02 0.133D-01 0.151D+00 0.445D+00 0.393D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.73D-06 MaxDP=1.96D-04 DE=-1.91D-06 OVMax= 5.78D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.55D-06 CP: 1.00D+00 1.10D+00 7.65D-01 8.37D-01 8.40D-01 + E= -5223.26018278051 Delta-E= -0.000000717366 Rises=F Damp=F + DIIS: error= 2.97D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26018278051 IErMin= 6 ErrMin= 2.97D-05 + ErrMax= 2.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 4.13D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D-02-0.270D-01 0.646D-01 0.272D+00 0.368D+00 0.321D+00 + Coeff: 0.130D-02-0.270D-01 0.646D-01 0.272D+00 0.368D+00 0.321D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.15D-06 MaxDP=1.21D-04 DE=-7.17D-07 OVMax= 4.78D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.03D-06 CP: 1.00D+00 1.10D+00 7.69D-01 9.02D-01 9.25D-01 + CP: 9.20D-01 + E= -5223.26018330533 Delta-E= -0.000000524818 Rises=F Damp=F + DIIS: error= 2.48D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26018330533 IErMin= 7 ErrMin= 2.48D-05 + ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 2.04D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.147D-02-0.189D-01-0.188D-01-0.182D-01 0.378D-01 0.168D+00 + Coeff-Com: 0.849D+00 + Coeff: 0.147D-02-0.189D-01-0.188D-01-0.182D-01 0.378D-01 0.168D+00 + Coeff: 0.849D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.53D-06 MaxDP=2.55D-04 DE=-5.25D-07 OVMax= 9.88D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 7.04D-07 CP: 1.00D+00 1.10D+00 7.85D-01 9.50D-01 1.22D+00 + CP: 1.46D+00 1.55D+00 + E= -5223.26018391267 Delta-E= -0.000000607341 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.26018391267 IErMin= 8 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 2.97D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.523D-03 0.216D-01-0.106D+00-0.395D+00-0.466D+00-0.289D+00 + Coeff-Com: 0.792D+00 0.144D+01 + Coeff: -0.523D-03 0.216D-01-0.106D+00-0.395D+00-0.466D+00-0.289D+00 + Coeff: 0.792D+00 0.144D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.85D-06 MaxDP=6.54D-04 DE=-6.07D-07 OVMax= 2.59D-03 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 9.46D-07 CP: 1.00D+00 1.10D+00 8.21D-01 1.08D+00 1.86D+00 + CP: 2.91D+00 3.00D+00 1.98D+00 + E= -5223.26018511310 Delta-E= -0.000001200426 Rises=F Damp=F + DIIS: error= 1.42D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26018511310 IErMin= 9 ErrMin= 1.42D-05 + ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 2.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D-02 0.372D-01-0.887D-01-0.369D+00-0.477D+00-0.425D+00 + Coeff-Com: 0.682D-01 0.133D+01 0.922D+00 + Coeff: -0.175D-02 0.372D-01-0.887D-01-0.369D+00-0.477D+00-0.425D+00 + Coeff: 0.682D-01 0.133D+01 0.922D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.08D-06 MaxDP=6.94D-04 DE=-1.20D-06 OVMax= 2.76D-03 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.74D-06 CP: 1.00D+00 1.10D+00 8.50D-01 1.21D+00 2.56D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 2.66D+00 + E= -5223.26018582961 Delta-E= -0.000000716509 Rises=F Damp=F + DIIS: error= 5.53D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26018582961 IErMin=10 ErrMin= 5.53D-06 + ErrMax= 5.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-08 BMatP= 1.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.841D-03 0.143D-01-0.169D-01-0.808D-01-0.111D+00-0.157D+00 + Coeff-Com: -0.222D+00 0.210D+00 0.558D+00 0.807D+00 + Coeff: -0.841D-03 0.143D-01-0.169D-01-0.808D-01-0.111D+00-0.157D+00 + Coeff: -0.222D+00 0.210D+00 0.558D+00 0.807D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.05D-06 MaxDP=3.47D-04 DE=-7.17D-07 OVMax= 1.40D-03 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 8.54D-07 CP: 1.00D+00 1.10D+00 8.62D-01 1.27D+00 2.90D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.49D+00 + E= -5223.26018596937 Delta-E= -0.000000139758 Rises=F Damp=F + DIIS: error= 2.69D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26018596937 IErMin=11 ErrMin= 2.69D-06 + ErrMax= 2.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-09 BMatP= 3.88D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.133D-04-0.146D-02 0.111D-01 0.424D-01 0.550D-01 0.339D-01 + Coeff-Com: -0.954D-01-0.217D+00 0.318D-01 0.351D+00 0.788D+00 + Coeff: -0.133D-04-0.146D-02 0.111D-01 0.424D-01 0.550D-01 0.339D-01 + Coeff: -0.954D-01-0.217D+00 0.318D-01 0.351D+00 0.788D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.51D-07 MaxDP=8.81D-05 DE=-1.40D-07 OVMax= 3.63D-04 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 2.14D-07 CP: 1.00D+00 1.10D+00 8.65D-01 1.28D+00 2.96D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.62D+00 + CP: 1.35D+00 + E= -5223.26018598522 Delta-E= -0.000000015852 Rises=F Damp=F + DIIS: error= 1.92D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.26018598522 IErMin=12 ErrMin= 1.92D-06 + ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-09 BMatP= 7.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D-03-0.385D-02 0.102D-01 0.414D-01 0.575D-01 0.476D-01 + Coeff-Com: -0.547D-02-0.175D+00-0.979D-01 0.422D-01 0.475D+00 0.608D+00 + Coeff: 0.166D-03-0.385D-02 0.102D-01 0.414D-01 0.575D-01 0.476D-01 + Coeff: -0.547D-02-0.175D+00-0.979D-01 0.422D-01 0.475D+00 0.608D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.04D-07 MaxDP=2.73D-05 DE=-1.59D-08 OVMax= 1.07D-04 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.19D-07 CP: 1.00D+00 1.10D+00 8.66D-01 1.29D+00 2.98D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.64D+00 + CP: 1.48D+00 1.33D+00 + E= -5223.26018599035 Delta-E= -0.000000005128 Rises=F Damp=F + DIIS: error= 1.62D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.26018599035 IErMin=13 ErrMin= 1.62D-06 + ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 3.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.867D-04-0.121D-02-0.743D-04 0.303D-03 0.306D-02 0.112D-02 + Coeff-Com: 0.383D-01 0.142D-01-0.551D-01-0.123D+00-0.997D-01 0.307D+00 + Coeff-Com: 0.915D+00 + Coeff: 0.867D-04-0.121D-02-0.743D-04 0.303D-03 0.306D-02 0.112D-02 + Coeff: 0.383D-01 0.142D-01-0.551D-01-0.123D+00-0.997D-01 0.307D+00 + Coeff: 0.915D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.93D-07 MaxDP=2.36D-05 DE=-5.13D-09 OVMax= 8.91D-05 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 7.65D-08 CP: 1.00D+00 1.10D+00 8.66D-01 1.29D+00 2.99D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.66D+00 + CP: 1.58D+00 1.91D+00 1.67D+00 + E= -5223.26018599457 Delta-E= -0.000000004224 Rises=F Damp=F + DIIS: error= 1.34D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.26018599457 IErMin=14 ErrMin= 1.34D-06 + ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 1.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.458D-04 0.149D-02-0.546D-02-0.221D-01-0.291D-01-0.298D-01 + Coeff-Com: 0.197D-01 0.104D+00 0.288D-01-0.776D-01-0.295D+00-0.173D+00 + Coeff-Com: 0.473D+00 0.101D+01 + Coeff: -0.458D-04 0.149D-02-0.546D-02-0.221D-01-0.291D-01-0.298D-01 + Coeff: 0.197D-01 0.104D+00 0.288D-01-0.776D-01-0.295D+00-0.173D+00 + Coeff: 0.473D+00 0.101D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.91D-07 MaxDP=2.19D-05 DE=-4.22D-09 OVMax= 1.03D-04 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 6.02D-08 CP: 1.00D+00 1.10D+00 8.67D-01 1.29D+00 2.99D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.67D+00 + CP: 1.66D+00 2.43D+00 2.55D+00 1.75D+00 + E= -5223.26018599797 Delta-E= -0.000000003398 Rises=F Damp=F + DIIS: error= 1.08D-06 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.26018599797 IErMin=15 ErrMin= 1.08D-06 + ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-10 BMatP= 1.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.803D-04 0.162D-02-0.301D-02-0.123D-01-0.183D-01-0.169D-01 + Coeff-Com: -0.142D-01 0.491D-01 0.511D-01 0.360D-01-0.108D+00-0.294D+00 + Coeff-Com: -0.288D+00 0.643D+00 0.973D+00 + Coeff: -0.803D-04 0.162D-02-0.301D-02-0.123D-01-0.183D-01-0.169D-01 + Coeff: -0.142D-01 0.491D-01 0.511D-01 0.360D-01-0.108D+00-0.294D+00 + Coeff: -0.288D+00 0.643D+00 0.973D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.73D-07 MaxDP=1.86D-05 DE=-3.40D-09 OVMax= 1.05D-04 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 5.91D-08 CP: 1.00D+00 1.10D+00 8.67D-01 1.29D+00 2.99D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.68D+00 + CP: 1.72D+00 2.87D+00 3.00D+00 2.79D+00 1.71D+00 + E= -5223.26018600049 Delta-E= -0.000000002525 Rises=F Damp=F + DIIS: error= 7.81D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -5223.26018600049 IErMin=16 ErrMin= 7.81D-07 + ErrMax= 7.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-10 BMatP= 6.63D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.658D-05-0.348D-03 0.294D-02 0.117D-01 0.145D-01 0.154D-01 + Coeff-Com: -0.296D-01-0.631D-01 0.118D-01 0.102D+00 0.206D+00-0.213D-01 + Coeff-Com: -0.597D+00-0.514D+00 0.569D+00 0.129D+01 + Coeff: -0.658D-05-0.348D-03 0.294D-02 0.117D-01 0.145D-01 0.154D-01 + Coeff: -0.296D-01-0.631D-01 0.118D-01 0.102D+00 0.206D+00-0.213D-01 + Coeff: -0.597D+00-0.514D+00 0.569D+00 0.129D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.01D-07 MaxDP=2.38D-05 DE=-2.52D-09 OVMax= 1.33D-04 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 1.26D-07 CP: 1.00D+00 1.10D+00 8.66D-01 1.29D+00 2.99D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.68D+00 + CP: 1.77D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.55D+00 + E= -5223.26018600245 Delta-E= -0.000000001954 Rises=F Damp=F + DIIS: error= 4.11D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -5223.26018600245 IErMin=17 ErrMin= 4.11D-07 + ErrMax= 4.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 3.66D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.353D-04-0.992D-03 0.308D-02 0.127D-01 0.169D-01 0.189D-01 + Coeff-Com: -0.121D-01-0.633D-01-0.163D-01 0.487D-01 0.177D+00 0.138D+00 + Coeff-Com: -0.190D+00-0.629D+00-0.191D+00 0.776D+00 0.911D+00 + Coeff: 0.353D-04-0.992D-03 0.308D-02 0.127D-01 0.169D-01 0.189D-01 + Coeff: -0.121D-01-0.633D-01-0.163D-01 0.487D-01 0.177D+00 0.138D+00 + Coeff: -0.190D+00-0.629D+00-0.191D+00 0.776D+00 0.911D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=1.45D-05 DE=-1.95D-09 OVMax= 7.95D-05 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 7.28D-08 CP: 1.00D+00 1.10D+00 8.67D-01 1.29D+00 3.00D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.69D+00 + CP: 1.79D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 1.58D+00 + E= -5223.26018600304 Delta-E= -0.000000000589 Rises=F Damp=F + DIIS: error= 2.15D-07 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -5223.26018600304 IErMin=18 ErrMin= 2.15D-07 + ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-11 BMatP= 1.87D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-04-0.388D-03 0.377D-03 0.201D-02 0.266D-02 0.470D-02 + Coeff-Com: 0.536D-02-0.812D-02-0.137D-01-0.165D-01 0.723D-02 0.891D-01 + Coeff-Com: 0.170D+00-0.134D+00-0.380D+00-0.126D+00 0.499D+00 0.898D+00 + Coeff: 0.216D-04-0.388D-03 0.377D-03 0.201D-02 0.266D-02 0.470D-02 + Coeff: 0.536D-02-0.812D-02-0.137D-01-0.165D-01 0.723D-02 0.891D-01 + Coeff: 0.170D+00-0.134D+00-0.380D+00-0.126D+00 0.499D+00 0.898D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.86D-08 MaxDP=8.00D-06 DE=-5.89D-10 OVMax= 4.55D-05 + + Cycle 19 Pass 1 IDiag 1: + RMSU= 2.41D-08 CP: 1.00D+00 1.10D+00 8.67D-01 1.29D+00 3.00D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.69D+00 + CP: 1.80D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 1.90D+00 1.67D+00 + E= -5223.26018600324 Delta-E= -0.000000000207 Rises=F Damp=F + DIIS: error= 8.88D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -5223.26018600324 IErMin=19 ErrMin= 8.88D-08 + ErrMax= 8.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 6.58D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.398D-05 0.188D-03-0.875D-03-0.335D-02-0.473D-02-0.391D-02 + Coeff-Com: 0.430D-02 0.175D-01 0.181D-02-0.198D-01-0.545D-01-0.142D-01 + Coeff-Com: 0.120D+00 0.153D+00-0.801D-01-0.289D+00-0.127D+00 0.318D+00 + Coeff-Com: 0.983D+00 + Coeff: -0.398D-05 0.188D-03-0.875D-03-0.335D-02-0.473D-02-0.391D-02 + Coeff: 0.430D-02 0.175D-01 0.181D-02-0.198D-01-0.545D-01-0.142D-01 + Coeff: 0.120D+00 0.153D+00-0.801D-01-0.289D+00-0.127D+00 0.318D+00 + Coeff: 0.983D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.56D-08 MaxDP=3.55D-06 DE=-2.07D-10 OVMax= 2.18D-05 + + Cycle 20 Pass 1 IDiag 1: + RMSU= 1.07D-08 CP: 1.00D+00 1.10D+00 8.67D-01 1.29D+00 3.00D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.69D+00 + CP: 1.80D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 2.03D+00 2.04D+00 1.47D+00 + E= -5223.26018600327 Delta-E= -0.000000000031 Rises=F Damp=F + DIIS: error= 5.50D-08 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.26018600327 IErMin=20 ErrMin= 5.50D-08 + ErrMax= 5.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-12 BMatP= 1.60D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.605D-05 0.168D-03-0.498D-03-0.199D-02-0.299D-02-0.255D-02 + Coeff-Com: 0.692D-03 0.105D-01 0.360D-02-0.699D-02-0.290D-01-0.262D-01 + Coeff-Com: 0.226D-01 0.107D+00 0.436D-01-0.116D+00-0.179D+00-0.457D-01 + Coeff-Com: 0.504D+00 0.719D+00 + Coeff: -0.605D-05 0.168D-03-0.498D-03-0.199D-02-0.299D-02-0.255D-02 + Coeff: 0.692D-03 0.105D-01 0.360D-02-0.699D-02-0.290D-01-0.262D-01 + Coeff: 0.226D-01 0.107D+00 0.436D-01-0.116D+00-0.179D+00-0.457D-01 + Coeff: 0.504D+00 0.719D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.27D-08 MaxDP=9.36D-07 DE=-3.09D-11 OVMax= 6.56D-06 + + Cycle 21 Pass 1 IDiag 1: + Restarting incremental Fock formation. + E= -5223.26018600336 Delta-E= -0.000000000082 Rises=F Damp=F + DIIS: error= 3.71D-08 at cycle 21 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.26018600336 IErMin=20 ErrMin= 3.71D-08 + ErrMax= 3.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-12 BMatP= 6.43D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.937D-05 0.116D-03 0.437D-03 0.344D-03 0.636D-03-0.172D-02 + Coeff-Com: -0.159D-02 0.857D-03 0.393D-02 0.741D-02-0.715D-02-0.350D-01 + Coeff-Com: -0.552D-02 0.509D-01 0.505D-01-0.384D-01-0.144D+00-0.122D+00 + Coeff-Com: 0.345D+00 0.894D+00 + Coeff: -0.937D-05 0.116D-03 0.437D-03 0.344D-03 0.636D-03-0.172D-02 + Coeff: -0.159D-02 0.857D-03 0.393D-02 0.741D-02-0.715D-02-0.350D-01 + Coeff: -0.552D-02 0.509D-01 0.505D-01-0.384D-01-0.144D+00-0.122D+00 + Coeff: 0.345D+00 0.894D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.27D-09 MaxDP=6.48D-07 DE=-8.19D-11 OVMax= 3.40D-06 + + SCF Done: E(UPBE1PBE) = -5223.26018600 A.U. after 21 cycles + NFock= 21 Conv=0.83D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7795 S= 0.5146 + = 0.00000000000 + KE= 5.024895583222D+03 PE=-1.955641569105D+04 EE= 5.701570082854D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7795, after 0.7504 + Leave Link 502 at Tue Dec 19 07:48:47 2023, MaxMem= 4718592000 cpu: 4270.1 elap: 119.8 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24496 LenP2D= 63774. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 07:48:48 2023, MaxMem= 4718592000 cpu: 27.8 elap: 0.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 07:48:48 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 07:49:03 2023, MaxMem= 4718592000 cpu: 527.4 elap: 14.8 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 8.45808982D-01-2.58511950D+00 2.07820788D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000732019 -0.000194944 0.000909876 + 2 6 0.001030654 -0.000382022 0.000293681 + 3 6 0.000623443 0.000787288 -0.000733164 + 4 6 -0.000614872 -0.000644565 0.000367449 + 5 6 0.000565721 0.000057625 0.000219783 + 6 6 0.001121229 0.000642628 -0.000803782 + 7 1 -0.000004231 0.000232850 -0.000218696 + 8 1 -0.000055048 -0.000005369 -0.000076718 + 9 6 -0.000035281 -0.000267026 -0.000366172 + 10 1 0.000062712 0.000047388 0.000051015 + 11 1 0.000056242 0.000136443 0.000176572 + 12 1 0.000170739 0.000102606 0.000183082 + 13 1 -0.000339208 -0.000356884 0.000131608 + 14 1 -0.001358922 -0.000184030 0.000202348 + 15 53 -0.000318590 0.000167364 -0.000258952 + 16 35 0.000029332 0.000323706 0.000158688 + 17 28 -0.000336770 -0.000637140 0.000535557 + 18 7 0.000002704 -0.000030999 -0.001027133 + 19 6 0.000252833 -0.000211239 0.000395478 + 20 6 0.000068097 0.000237552 -0.000102763 + 21 6 -0.000288763 0.000028460 0.000027900 + 22 6 0.000011121 -0.000087376 0.000053121 + 23 6 -0.000061750 0.000174320 0.000236544 + 24 6 0.000215123 0.000036678 0.000107568 + 25 6 -0.000149057 0.000065244 0.000043192 + 26 6 0.000130415 -0.000021018 0.000065029 + 27 6 0.000065680 -0.000057947 -0.000017902 + 28 6 -0.000278498 0.000107044 0.000199123 + 29 7 0.000114928 -0.000014288 -0.000656961 + 30 6 -0.000054396 -0.000019614 -0.000049332 + 31 1 0.000026271 0.000006466 0.000025443 + 32 1 0.000043290 0.000026424 -0.000036117 + 33 1 -0.000025528 0.000008167 -0.000001158 + 34 1 0.000002562 -0.000047199 -0.000037253 + 35 1 -0.000015638 0.000008616 -0.000007023 + 36 1 -0.000012745 0.000018141 0.000026250 + 37 6 -0.000018828 -0.000038445 -0.000050081 + 38 1 -0.000001624 0.000072399 -0.000048592 + 39 1 0.000034944 0.000019638 0.000014225 + 40 1 0.000032360 -0.000048146 0.000041461 + 41 1 0.000035612 -0.000027146 0.000016353 + 42 1 0.000019973 -0.000020194 -0.000013546 + 43 1 -0.000014220 -0.000011457 0.000023998 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001358922 RMS 0.000328670 + Leave Link 716 at Tue Dec 19 07:49:03 2023, MaxMem= 4718592000 cpu: 0.6 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001385093 RMS 0.000170563 + Search for a local minimum. + Step number 8 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 + DE= -2.70D-05 DEPred=-2.53D-05 R= 1.07D+00 + TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 4.9269D-01 7.0498D-01 + Trust test= 1.07D+00 RLast= 2.35D-01 DXMaxT set to 4.93D-01 + ITU= 1 1 1 1 -1 0 1 0 + Eigenvalues --- 0.00052 0.00858 0.00870 0.00876 0.00965 + Eigenvalues --- 0.01500 0.01689 0.01727 0.01792 0.01879 + Eigenvalues --- 0.01989 0.02020 0.02029 0.02061 0.02076 + Eigenvalues --- 0.02098 0.02102 0.02135 0.02163 0.02166 + Eigenvalues --- 0.02183 0.02190 0.02197 0.02201 0.02218 + Eigenvalues --- 0.02222 0.02267 0.02291 0.02326 0.02354 + Eigenvalues --- 0.02513 0.03554 0.04869 0.06306 0.07125 + Eigenvalues --- 0.07157 0.07178 0.07258 0.07494 0.07541 + Eigenvalues --- 0.09821 0.12032 0.12306 0.13316 0.14092 + Eigenvalues --- 0.14529 0.15058 0.15889 0.15979 0.15998 + Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16003 0.16004 0.16021 0.16028 + Eigenvalues --- 0.16153 0.17476 0.20755 0.21483 0.21980 + Eigenvalues --- 0.22098 0.22126 0.23066 0.23524 0.23687 + Eigenvalues --- 0.24341 0.24851 0.24871 0.24903 0.25016 + Eigenvalues --- 0.25093 0.25980 0.32426 0.33256 0.33267 + Eigenvalues --- 0.33278 0.33369 0.33461 0.33519 0.33542 + Eigenvalues --- 0.33641 0.33731 0.33849 0.33881 0.33958 + Eigenvalues --- 0.34167 0.34564 0.34567 0.34686 0.34737 + Eigenvalues --- 0.34809 0.34926 0.35342 0.35637 0.40151 + Eigenvalues --- 0.41197 0.41946 0.42147 0.42356 0.43609 + Eigenvalues --- 0.44210 0.44844 0.45553 0.46141 0.46271 + Eigenvalues --- 0.46350 0.47127 0.47150 0.49623 0.51751 + Eigenvalues --- 0.52897 0.55190 0.55227 + RFO step: Lambda=-4.57387787D-05 EMin= 5.16678067D-04 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00656303 RMS(Int)= 0.00004276 + Iteration 2 RMS(Cart)= 0.00004519 RMS(Int)= 0.00000178 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 + ITry= 1 IFail=0 DXMaxC= 4.76D-02 DCOld= 1.00D+10 DXMaxT= 4.93D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63551 0.00099 0.00000 0.00212 0.00212 2.63763 + R2 2.63425 -0.00041 0.00000 -0.00129 -0.00129 2.63296 + R3 3.93797 0.00044 0.00000 0.00171 0.00172 3.93969 + R4 7.05542 0.00002 0.00000 0.00620 0.00620 7.06162 + R5 2.63112 -0.00028 0.00000 -0.00100 -0.00100 2.63012 + R6 2.06173 0.00030 0.00000 0.00071 0.00071 2.06244 + R7 2.64483 0.00095 0.00000 0.00219 0.00219 2.64701 + R8 2.06688 -0.00005 0.00000 -0.00014 -0.00014 2.06674 + R9 2.64144 0.00025 0.00000 -0.00013 -0.00013 2.64132 + R10 2.83467 0.00018 0.00000 0.00030 0.00030 2.83497 + R11 2.63449 0.00061 0.00000 0.00157 0.00157 2.63606 + R12 2.06401 0.00045 0.00000 0.00099 0.00099 2.06500 + R13 2.05755 0.00139 0.00000 0.00319 0.00319 2.06074 + R14 2.07606 -0.00001 0.00000 0.00002 0.00002 2.07608 + R15 2.08417 -0.00018 0.00000 -0.00064 -0.00064 2.08354 + R16 2.07923 0.00025 0.00000 0.00075 0.00075 2.07999 + R17 8.91954 -0.00006 0.00000 0.00417 0.00417 8.92371 + R18 4.34100 -0.00021 0.00000 -0.00137 -0.00137 4.33962 + R19 3.73237 0.00033 0.00000 0.00263 0.00263 3.73500 + R20 3.74337 0.00001 0.00000 0.00037 0.00037 3.74374 + R21 2.53904 -0.00027 0.00000 -0.00050 -0.00050 2.53854 + R22 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0.047561 0.001800 NO + RMS Displacement 0.006560 0.001200 NO + Predicted change in Energy=-2.295670D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 07:49:03 2023, MaxMem= 4718592000 cpu: 17.8 elap: 0.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.434590 -0.948487 -2.200985 + 2 6 0 0.936079 -0.712222 -2.317745 + 3 6 0 1.825712 -1.470083 -1.561892 + 4 6 0 1.375720 -2.469611 -0.689813 + 5 6 0 -0.003358 -2.662391 -0.568921 + 6 6 0 -0.912356 -1.908501 -1.311375 + 7 1 0 1.309479 0.052546 -3.001010 + 8 1 0 2.898589 -1.281206 -1.658724 + 9 6 0 2.350315 -3.316091 0.074542 + 10 1 0 1.864353 -3.833108 0.913281 + 11 1 0 2.794397 -4.087206 -0.576466 + 12 1 0 3.180001 -2.712651 0.473262 + 13 1 0 -0.396399 -3.404497 0.130293 + 14 1 0 -1.981576 -2.083530 -1.187602 + 15 53 0 -1.773894 0.144734 -3.366103 + 16 35 0 -2.637436 -2.012329 2.138836 + 17 28 0 -1.432204 -0.233448 1.328534 + 18 7 0 -1.717091 1.396286 0.247206 + 19 6 0 -2.910395 1.868087 -0.150274 + 20 6 0 -2.991110 3.019549 -0.937983 + 21 6 0 -1.825887 3.668407 -1.329711 + 22 6 0 -0.598416 3.157751 -0.924915 + 23 6 0 -0.580551 2.015198 -0.126513 + 24 6 0 0.654977 1.403933 0.403143 + 25 6 0 1.937687 1.860717 0.100520 + 26 6 0 3.025801 1.227793 0.688198 + 27 6 0 2.802865 0.169068 1.562528 + 28 6 0 1.494903 -0.247353 1.823019 + 29 7 0 0.454040 0.364944 1.234906 + 30 6 0 -4.120610 1.104235 0.269619 + 31 1 0 -3.970286 3.390898 -1.244273 + 32 1 0 -1.872429 4.565137 -1.951070 + 33 1 0 0.329472 3.647083 -1.219447 + 34 1 0 2.084828 2.694569 -0.585264 + 35 1 0 4.042447 1.561393 0.469170 + 36 1 0 3.635231 -0.340383 2.051011 + 37 6 0 1.185201 -1.353839 2.774027 + 38 1 0 -4.126578 0.950765 1.359167 + 39 1 0 -4.103359 0.097351 -0.176746 + 40 1 0 -5.043598 1.613933 -0.034754 + 41 1 0 0.469568 -2.059800 2.326371 + 42 1 0 0.687452 -0.950699 3.670206 + 43 1 0 2.093003 -1.886941 3.083746 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395775 0.000000 + 3 C 2.406131 1.391802 0.000000 + 4 C 2.806186 2.435541 1.400739 0.000000 + 5 C 2.405631 2.782819 2.398559 1.397725 0.000000 + 6 C 1.393303 2.420862 2.784238 2.436488 1.394942 + 7 H 2.164228 1.091398 2.157767 3.421593 3.874207 + 8 H 3.393350 2.146973 1.093671 2.161071 3.393617 + 9 C 4.305725 3.808310 2.522076 1.500201 2.526093 + 10 H 4.827508 4.587063 3.422260 2.160509 2.656285 + 11 H 4.787168 4.227991 2.959518 2.154555 3.139680 + 12 H 4.830025 4.102026 2.742248 2.160380 3.349992 + 13 H 3.386488 3.875143 3.397532 2.164946 1.092751 + 14 H 2.169893 3.416199 3.874513 3.415887 2.152020 + 15 I 2.084794 3.029419 4.338199 4.890541 4.340388 + 16 Br 4.981801 5.858447 5.823153 4.931103 3.833131 + 17 Ni 3.736847 4.374167 4.527455 4.118080 3.397308 + 18 N 3.624419 4.250187 4.903097 5.038714 4.480602 + 19 C 4.274122 5.113833 5.963787 6.121887 5.399199 + 20 C 4.886336 5.590409 6.614214 7.018665 6.430187 + 21 C 4.900055 5.272057 6.308103 6.952339 6.631698 + 22 C 4.303068 4.389914 5.262983 5.968224 5.861304 + 23 C 3.620521 3.813199 4.471868 4.925222 4.733784 + 24 C 3.674578 3.458375 3.673139 4.088810 4.232411 + 25 C 4.337770 3.670319 3.724296 4.437587 4.967325 + 26 C 5.005785 4.143222 3.712365 4.276971 5.088191 + 27 C 5.088623 4.395234 3.661099 3.751321 4.520523 + 28 C 4.517427 4.204083 3.614157 3.356630 3.714643 + 29 N 3.784193 3.743525 3.615369 3.548062 3.553557 + 30 C 4.889203 5.963562 6.733520 6.625898 5.642905 + 31 H 5.678618 6.485395 7.571236 7.951903 7.268763 + 32 H 5.703498 5.989381 7.088835 7.850408 7.592161 + 33 H 4.760932 4.536273 5.342414 6.228089 6.351647 + 34 H 4.714857 3.990907 4.285472 5.213686 5.749592 + 35 H 5.785593 4.752446 4.269541 4.970279 5.940246 + 36 H 5.917153 5.148758 4.195670 4.141391 5.049267 + 37 C 5.247741 5.138080 4.384514 3.644095 3.781572 + 38 H 5.469243 6.474234 7.058530 6.795040 5.811485 + 39 H 4.318703 5.534909 6.287238 6.072301 4.957821 + 40 H 5.701009 6.810255 7.683145 7.636234 6.631462 + 41 H 4.748629 4.858128 4.159986 3.175913 2.994911 + 42 H 5.977447 5.997853 5.379614 4.668037 4.623560 + 43 H 5.932774 5.647525 4.671956 3.885067 4.282293 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411323 0.000000 + 8 H 3.877815 2.471011 0.000000 + 9 C 3.814065 4.678683 2.728658 0.000000 + 10 H 4.045160 5.543273 3.767899 1.098613 0.000000 + 11 H 4.361979 5.022045 3.009281 1.102559 1.774512 + 12 H 4.536405 4.818271 2.583330 1.100681 1.783248 + 13 H 2.140706 4.966511 4.308816 2.748702 2.430592 + 14 H 1.090498 4.322304 4.968066 4.677338 4.718676 + 15 I 3.029839 3.106281 5.174991 6.389400 6.882819 + 16 Br 3.858840 6.801461 6.753042 5.553266 5.008326 + 17 Ni 3.169411 5.132599 5.364445 5.038118 4.898702 + 18 N 3.741442 4.638607 5.666218 6.227367 6.373144 + 19 C 4.427520 5.406498 6.777740 7.389270 7.512190 + 20 C 5.361559 5.617318 7.328336 8.348434 8.600093 + 21 C 5.651264 5.069341 6.850372 8.258075 8.655728 + 22 C 5.090660 4.194346 5.698409 7.183632 7.636512 + 23 C 4.112105 3.960676 5.031736 6.087121 6.423505 + 24 C 4.045779 3.720602 4.061411 5.026010 5.399022 + 25 C 4.931855 3.644670 3.726923 5.193292 5.752009 + 26 C 5.416983 4.235236 3.437922 4.634624 5.197340 + 27 C 5.135998 4.803089 3.533968 3.816444 4.161699 + 28 C 4.287043 4.836898 3.893806 3.634014 3.717763 + 29 N 3.676838 4.332708 4.130221 4.300271 4.440279 + 30 C 4.676432 6.425647 7.660156 7.839018 7.785335 + 31 H 6.118747 6.488963 8.317557 9.309832 9.533327 + 32 H 6.575632 5.620533 7.551675 9.167792 9.628009 + 33 H 5.693426 4.129780 5.575066 7.365053 7.928282 + 34 H 5.540632 3.662961 4.197774 6.052591 6.701106 + 35 H 6.305599 4.667750 3.730512 5.177731 5.834550 + 36 H 5.869002 5.575521 3.897426 3.796351 4.077937 + 37 C 4.625787 5.945117 4.752921 3.534847 3.173389 + 38 H 5.063440 7.026284 7.965069 7.861709 7.679552 + 39 H 3.936157 6.105514 7.288618 7.305111 7.228434 + 40 H 5.577137 7.183188 8.607986 8.887464 8.848097 + 41 H 3.894330 5.792102 4.731526 3.191585 2.662118 + 42 H 5.319109 6.774847 5.778915 4.614000 4.158607 + 43 H 5.324447 6.434266 4.848393 3.341256 2.924170 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.772010 0.000000 + 13 H 3.338680 3.658814 0.000000 + 14 H 5.215182 5.458584 2.448384 0.000000 + 15 I 6.823538 6.888138 5.169073 3.123165 0.000000 + 16 Br 6.417382 6.091565 3.315814 3.391226 5.975197 + 17 Ni 6.028651 5.305693 3.544606 3.171049 4.722223 + 18 N 7.148471 6.396559 4.980503 3.773294 3.824344 + 19 C 8.257833 7.646233 5.847994 4.189753 3.821404 + 20 C 9.171082 8.540043 7.010143 5.207963 3.954989 + 21 C 9.058915 8.308281 7.362135 5.755799 4.070119 + 22 C 8.007622 7.119899 6.649615 5.427077 4.052088 + 23 C 6.987994 6.070753 5.428900 4.459636 3.926531 + 24 C 5.974057 4.829796 4.929589 4.652341 4.657489 + 25 C 6.047317 4.753733 5.759456 5.707623 5.360774 + 26 C 5.468284 3.949313 5.786262 6.289460 6.375534 + 27 C 4.763531 3.103713 5.005693 5.960561 6.725973 + 28 C 4.710699 3.277056 4.050914 4.951897 6.145384 + 29 N 5.346025 4.181215 4.018969 4.218506 5.116782 + 30 C 8.688167 8.240692 5.849601 4.106192 4.432403 + 31 H 10.105886 9.556664 7.799967 5.824735 4.456891 + 32 H 9.926320 9.185348 8.368142 6.693248 4.642412 + 33 H 8.143003 7.171959 7.216195 6.179149 4.615054 + 34 H 6.818800 5.617642 6.623226 6.303069 5.396708 + 35 H 5.878575 4.360193 6.669202 7.233202 7.109575 + 36 H 4.652883 2.885166 5.415903 6.713844 7.670664 + 37 C 4.613741 3.334534 3.700809 5.124005 6.978765 + 38 H 8.776544 8.221407 5.864527 4.504887 5.339755 + 39 H 8.077706 7.833643 5.108696 3.206250 3.949766 + 40 H 9.707245 9.306180 6.841662 4.937233 4.893607 + 41 H 4.235760 3.347637 2.716776 4.284469 6.503641 + 42 H 5.684286 4.420150 4.441491 5.657324 7.534443 + 43 H 4.327848 2.945843 4.150059 5.906374 7.789810 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.296431 0.000000 + 18 N 4.005491 1.976477 0.000000 + 19 C 4.513553 2.964519 1.343339 0.000000 + 20 C 5.908612 4.260196 2.379659 1.397449 0.000000 + 21 C 6.705237 4.737692 2.767858 2.410058 1.390040 + 22 C 6.346172 4.156136 2.393337 2.758359 2.396717 + 23 C 5.058019 2.810495 1.347011 2.334604 2.734592 + 24 C 5.052075 2.809571 2.377200 3.637800 4.207467 + 25 C 6.331428 4.153277 3.687088 4.854570 5.168599 + 26 C 6.683935 4.734877 4.766328 6.029214 6.485218 + 27 C 5.889609 4.260585 4.864786 6.201749 6.924445 + 28 C 4.504565 2.968613 3.937212 5.270258 6.198393 + 29 N 4.003216 1.981099 2.598658 3.936697 4.861833 + 30 C 3.925143 3.184058 2.421301 1.491443 2.530316 + 31 H 6.512816 5.118308 3.358552 2.153870 1.091100 + 32 H 7.783034 5.828895 3.859814 3.405042 2.160239 + 33 H 7.218695 4.965303 3.377215 3.847687 3.391060 + 34 H 7.202457 4.960385 4.102820 5.081785 5.098546 + 35 H 7.757584 5.825098 5.766178 6.987115 7.319646 + 36 H 6.492263 5.119796 5.909068 7.250394 8.008222 + 37 C 3.930602 3.193045 4.729832 5.975471 7.095570 + 38 H 3.406663 2.943289 2.690832 2.144527 3.293334 + 39 H 3.458555 3.083888 2.749771 2.135268 3.218046 + 40 H 4.864554 4.279432 3.345522 2.151394 2.646561 + 41 H 3.113020 2.819216 4.587911 5.743363 6.959316 + 42 H 3.811434 3.238953 4.796571 5.957023 7.108452 + 43 H 4.825518 4.271053 5.774283 7.042237 8.129953 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389717 0.000000 + 23 C 2.394086 1.393985 0.000000 + 24 C 3.779591 2.531918 1.476723 0.000000 + 25 C 4.413365 3.027480 2.533167 1.394840 0.000000 + 26 C 5.793740 4.411555 3.780150 2.394386 1.389226 + 27 C 6.483500 5.166074 4.208154 2.735414 2.397432 + 28 C 6.024992 4.850552 3.636938 2.334153 2.758083 + 29 N 4.763213 3.684055 2.376379 1.345996 2.392776 + 30 C 3.794547 4.248492 3.676790 4.786844 6.107686 + 31 H 2.163968 3.394974 3.825211 5.296703 6.249325 + 32 H 1.091960 2.157970 3.391186 4.682233 5.102929 + 33 H 2.158283 1.089574 2.164647 2.787557 2.742220 + 34 H 4.098324 2.744030 2.788592 2.164985 1.089614 + 35 H 6.489440 5.101906 4.683257 3.391770 2.157664 + 36 H 7.571228 6.246346 5.297470 3.826228 3.395719 + 37 C 7.150544 6.100648 4.783453 3.675260 4.248205 + 38 H 4.461931 4.747183 3.989307 4.897205 6.259994 + 39 H 4.389607 4.712794 4.011338 4.968420 6.299252 + 40 H 4.031307 4.789091 4.481988 5.719231 6.986955 + 41 H 7.172754 6.239735 4.870831 3.966186 4.741333 + 42 H 7.256183 6.296663 4.981912 4.027288 4.712729 + 43 H 8.105442 6.982980 5.716672 4.481451 4.792567 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391062 0.000000 + 28 C 2.409880 1.397150 0.000000 + 29 N 2.767192 2.379640 1.343198 0.000000 + 30 C 7.159725 7.104974 5.981122 4.733471 0.000000 + 31 H 7.573552 8.008364 7.246615 5.905707 2.746506 + 32 H 6.488162 7.316363 6.981599 5.762336 4.686536 + 33 H 4.094174 5.094472 5.077545 4.100220 5.337286 + 34 H 2.158371 3.392159 3.847433 3.376335 6.462774 + 35 H 1.092169 2.161149 3.405062 3.859340 8.178283 + 36 H 2.165142 1.091324 2.154447 3.359091 8.087852 + 37 C 3.795170 2.530575 1.491524 2.420270 6.361275 + 38 H 7.189121 6.976359 5.766428 4.619598 1.100319 + 39 H 7.269866 7.122230 5.954697 4.778520 1.101524 + 40 H 8.110916 8.136702 7.047531 5.778929 1.097425 + 41 H 4.475065 3.315959 2.142344 2.659120 5.942312 + 42 H 4.371050 3.189225 2.135128 2.777784 6.237324 + 43 H 4.038605 2.654276 2.152999 3.342962 7.448183 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505873 0.000000 + 33 H 4.307455 2.495288 0.000000 + 34 H 6.130544 4.585230 2.095411 0.000000 + 35 H 8.395645 7.061572 4.581235 2.495634 0.000000 + 36 H 9.089842 8.391370 6.125669 4.308668 2.506949 + 37 C 8.077023 8.167614 6.456728 5.337019 4.687728 + 38 H 3.571635 5.394677 5.811692 6.738192 8.240020 + 39 H 3.464790 5.299658 5.773891 6.723547 8.301493 + 40 H 2.402611 4.736896 5.865755 7.230857 9.100160 + 41 H 7.884916 8.226253 6.720191 5.804369 5.415505 + 42 H 8.043388 8.281074 6.721344 5.774917 5.273825 + 43 H 9.129666 9.094137 7.228619 5.869577 4.746298 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.748180 0.000000 + 38 H 7.898822 5.960539 0.000000 + 39 H 8.064756 6.227511 1.757237 0.000000 + 40 H 9.137387 7.449487 1.795476 1.790036 0.000000 + 41 H 3.612983 1.100412 5.578848 5.641858 7.033223 + 42 H 3.418140 1.101550 5.668453 6.232923 7.290336 + 43 H 2.415958 1.097373 7.050527 7.277577 8.538866 + 41 42 43 + 41 H 0.000000 + 42 H 1.755981 0.000000 + 43 H 1.799733 1.787751 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.30D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.912328 -1.209574 -1.453548 + 2 6 0 0.525902 -2.476178 -1.012439 + 3 6 0 -0.796282 -2.880262 -1.172620 + 4 6 0 -1.747514 -2.045159 -1.772479 + 5 6 0 -1.340040 -0.770268 -2.175285 + 6 6 0 -0.021730 -0.342686 -2.016872 + 7 1 0 1.253541 -3.148342 -0.554305 + 8 1 0 -1.092701 -3.874368 -0.826202 + 9 6 0 -3.154710 -2.517722 -1.989474 + 10 1 0 -3.836116 -1.678747 -2.186344 + 11 1 0 -3.210367 -3.198814 -2.854721 + 12 1 0 -3.531208 -3.072523 -1.116581 + 13 1 0 -2.060769 -0.073808 -2.610714 + 14 1 0 0.258972 0.660676 -2.338830 + 15 53 0 2.901125 -0.613010 -1.266023 + 16 35 0 -1.983218 2.817705 -0.989676 + 17 28 0 -1.034090 1.328670 0.478496 + 18 7 0 0.692159 1.024692 1.391798 + 19 6 0 1.733519 1.873297 1.390686 + 20 6 0 2.919664 1.541231 2.050729 + 21 6 0 3.028413 0.314325 2.695001 + 22 6 0 1.948345 -0.559885 2.672099 + 23 6 0 0.785174 -0.167689 2.011489 + 24 6 0 -0.442043 -0.987119 1.955076 + 25 6 0 -0.543280 -2.270217 2.492652 + 26 6 0 -1.762113 -2.931893 2.411534 + 27 6 0 -2.840580 -2.293913 1.807429 + 28 6 0 -2.676978 -1.009645 1.282152 + 29 7 0 -1.487867 -0.389214 1.354688 + 30 6 0 1.567906 3.155997 0.647953 + 31 1 0 3.751401 2.247399 2.044410 + 32 1 0 3.951233 0.037610 3.209013 + 33 1 0 2.008586 -1.527939 3.168501 + 34 1 0 0.316143 -2.746329 2.963785 + 35 1 0 -1.871843 -3.938242 2.821479 + 36 1 0 -3.814860 -2.780932 1.739762 + 37 6 0 -3.799805 -0.257724 0.650868 + 38 1 0 0.660051 3.683228 0.977392 + 39 1 0 1.426309 2.953367 -0.425475 + 40 1 0 2.439648 3.810258 0.775822 + 41 1 0 -3.483234 0.176043 -0.309619 + 42 1 0 -4.084065 0.596239 1.285971 + 43 1 0 -4.680235 -0.895512 0.501550 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1757695 0.1328503 0.1187592 + Leave Link 202 at Tue Dec 19 07:49:04 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3604.7996532300 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0721687783 Hartrees. + Nuclear repulsion after empirical dispersion term = 3604.7274844517 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 07:49:04 2023, MaxMem= 4718592000 cpu: 0.8 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24494 LenP2D= 63752. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 07:49:04 2023, MaxMem= 4718592000 cpu: 21.2 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 07:49:04 2023, MaxMem= 4718592000 cpu: 2.3 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999993 0.003628 0.000398 -0.000502 Ang= 0.42 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7795 S= 0.5146 + Generating alternative initial guess. + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -5223.55006970774 + Leave Link 401 at Tue Dec 19 07:49:06 2023, MaxMem= 4718592000 cpu: 50.1 elap: 1.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.26005883019 + DIIS: error= 5.59D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.26005883019 IErMin= 1 ErrMin= 5.59D-04 + ErrMax= 5.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-04 BMatP= 3.91D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.59D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.471 Goal= None Shift= 0.000 + Gap= 0.444 Goal= None Shift= 0.000 + RMSDP=3.32D-05 MaxDP=2.89D-03 OVMax= 3.66D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.32D-05 CP: 1.00D+00 + E= -5223.26021345257 Delta-E= -0.000154622383 Rises=F Damp=F + DIIS: error= 5.17D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.26021345257 IErMin= 2 ErrMin= 5.17D-05 + ErrMax= 5.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-06 BMatP= 3.91D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.583D-01 0.106D+01 + Coeff: -0.583D-01 0.106D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.78D-06 MaxDP=4.76D-04 DE=-1.55D-04 OVMax= 1.71D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 7.27D-06 CP: 1.00D+00 1.08D+00 + E= -5223.26020772855 Delta-E= 0.000005724021 Rises=F Damp=F + DIIS: error= 2.14D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -5223.26021345257 IErMin= 2 ErrMin= 5.17D-05 + ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-05 BMatP= 8.37D-06 + IDIUse=3 WtCom= 4.06D-01 WtEn= 5.94D-01 + Coeff-Com: -0.608D-01 0.848D+00 0.212D+00 + Coeff-En: 0.000D+00 0.765D+00 0.235D+00 + Coeff: -0.247D-01 0.799D+00 0.226D+00 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.42D-06 MaxDP=5.70D-04 DE= 5.72D-06 OVMax= 1.94D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.03D-06 CP: 1.00D+00 1.09D+00 3.84D-01 + E= -5223.26021632845 Delta-E= -0.000008599896 Rises=F Damp=F + DIIS: error= 5.37D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.26021632845 IErMin= 2 ErrMin= 5.17D-05 + ErrMax= 5.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-06 BMatP= 8.37D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.296D-01 0.348D+00 0.187D+00 0.494D+00 + Coeff: -0.296D-01 0.348D+00 0.187D+00 0.494D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.85D-06 MaxDP=9.58D-05 DE=-8.60D-06 OVMax= 3.42D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.64D-06 CP: 1.00D+00 1.11D+00 4.16D-01 7.52D-01 + E= -5223.26021682465 Delta-E= -0.000000496200 Rises=F Damp=F + DIIS: error= 1.24D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.26021682465 IErMin= 5 ErrMin= 1.24D-05 + ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-07 BMatP= 4.87D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.402D-02 0.940D-02 0.757D-01 0.360D+00 0.559D+00 + Coeff: -0.402D-02 0.940D-02 0.757D-01 0.360D+00 0.559D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.74D-07 MaxDP=5.16D-05 DE=-4.96D-07 OVMax= 2.02D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 6.39D-07 CP: 1.00D+00 1.11D+00 4.67D-01 8.96D-01 7.19D-01 + E= -5223.26021698514 Delta-E= -0.000000160489 Rises=F Damp=F + DIIS: error= 6.29D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26021698514 IErMin= 6 ErrMin= 6.29D-06 + ErrMax= 6.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-08 BMatP= 5.68D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D-02-0.408D-01 0.231D-01 0.146D+00 0.326D+00 0.544D+00 + Coeff: 0.152D-02-0.408D-01 0.231D-01 0.146D+00 0.326D+00 0.544D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.03D-07 MaxDP=3.99D-05 DE=-1.60D-07 OVMax= 1.54D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.33D-07 CP: 1.00D+00 1.11D+00 4.75D-01 9.25D-01 8.39D-01 + CP: 9.66D-01 + E= -5223.26021701883 Delta-E= -0.000000033691 Rises=F Damp=F + DIIS: error= 5.26D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26021701883 IErMin= 7 ErrMin= 5.26D-06 + ErrMax= 5.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 6.83D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.205D-02-0.266D-01-0.544D-02-0.965D-02 0.353D-01 0.257D+00 + Coeff-Com: 0.747D+00 + Coeff: 0.205D-02-0.266D-01-0.544D-02-0.965D-02 0.353D-01 0.257D+00 + Coeff: 0.747D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.46D-07 MaxDP=4.93D-05 DE=-3.37D-08 OVMax= 1.93D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.18D-07 CP: 1.00D+00 1.11D+00 4.81D-01 9.58D-01 8.93D-01 + CP: 1.29D+00 1.29D+00 + E= -5223.26021704287 Delta-E= -0.000000024040 Rises=F Damp=F + DIIS: error= 4.58D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.26021704287 IErMin= 8 ErrMin= 4.58D-06 + ErrMax= 4.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 1.73D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.618D-03 0.646D-02-0.187D-01-0.102D+00-0.186D+00-0.198D+00 + Coeff-Com: 0.456D+00 0.104D+01 + Coeff: 0.618D-03 0.646D-02-0.187D-01-0.102D+00-0.186D+00-0.198D+00 + Coeff: 0.456D+00 0.104D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.95D-07 MaxDP=8.01D-05 DE=-2.40D-08 OVMax= 3.16D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.56D-07 CP: 1.00D+00 1.11D+00 4.91D-01 9.91D-01 9.80D-01 + CP: 1.70D+00 2.24D+00 1.59D+00 + E= -5223.26021707190 Delta-E= -0.000000029035 Rises=F Damp=F + DIIS: error= 3.40D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26021707190 IErMin= 9 ErrMin= 3.40D-06 + ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-09 BMatP= 1.06D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.958D-03 0.241D-01-0.120D-01-0.691D-01-0.169D+00-0.339D+00 + Coeff-Com: -0.242D+00 0.754D+00 0.105D+01 + Coeff: -0.958D-03 0.241D-01-0.120D-01-0.691D-01-0.169D+00-0.339D+00 + Coeff: -0.242D+00 0.754D+00 0.105D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.73D-07 MaxDP=9.84D-05 DE=-2.90D-08 OVMax= 3.91D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.58D-07 CP: 1.00D+00 1.11D+00 4.93D-01 1.02D+00 1.07D+00 + CP: 2.18D+00 3.00D+00 2.77D+00 1.87D+00 + E= -5223.26021709513 Delta-E= -0.000000023230 Rises=F Damp=F + DIIS: error= 2.03D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26021709513 IErMin=10 ErrMin= 2.03D-06 + ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 6.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.649D-03 0.105D-01-0.182D-02-0.755D-02-0.368D-01-0.114D+00 + Coeff-Com: -0.270D+00 0.549D-01 0.541D+00 0.825D+00 + Coeff: -0.649D-03 0.105D-01-0.182D-02-0.755D-02-0.368D-01-0.114D+00 + Coeff: -0.270D+00 0.549D-01 0.541D+00 0.825D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.00D-07 MaxDP=5.22D-05 DE=-2.32D-08 OVMax= 2.08D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.57D-07 CP: 1.00D+00 1.11D+00 4.97D-01 1.03D+00 1.10D+00 + CP: 2.37D+00 3.00D+00 3.00D+00 2.82D+00 1.76D+00 + E= -5223.26021710300 Delta-E= -0.000000007873 Rises=F Damp=F + DIIS: error= 1.37D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26021710300 IErMin=11 ErrMin= 1.37D-06 + ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.933D-04-0.619D-02 0.426D-02 0.337D-01 0.649D-01 0.111D+00 + Coeff-Com: -0.590D-01-0.394D+00-0.218D+00 0.597D+00 0.867D+00 + Coeff: 0.933D-04-0.619D-02 0.426D-02 0.337D-01 0.649D-01 0.111D+00 + Coeff: -0.590D-01-0.394D+00-0.218D+00 0.597D+00 0.867D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.70D-07 MaxDP=4.49D-05 DE=-7.87D-09 OVMax= 1.79D-04 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 1.49D-07 CP: 1.00D+00 1.11D+00 4.96D-01 1.03D+00 1.11D+00 + CP: 2.48D+00 3.00D+00 3.00D+00 3.00D+00 2.76D+00 + CP: 1.72D+00 + E= -5223.26021710797 Delta-E= -0.000000004962 Rises=F Damp=F + DIIS: error= 9.33D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.26021710797 IErMin=12 ErrMin= 9.33D-07 + ErrMax= 9.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-10 BMatP= 1.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.335D-03-0.804D-02 0.279D-02 0.227D-01 0.516D-01 0.111D+00 + Coeff-Com: 0.716D-01-0.264D+00-0.354D+00 0.249D-01 0.526D+00 0.814D+00 + Coeff: 0.335D-03-0.804D-02 0.279D-02 0.227D-01 0.516D-01 0.111D+00 + Coeff: 0.716D-01-0.264D+00-0.354D+00 0.249D-01 0.526D+00 0.814D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.82D-07 MaxDP=2.83D-05 DE=-4.96D-09 OVMax= 1.11D-04 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 9.08D-08 CP: 1.00D+00 1.11D+00 4.97D-01 1.03D+00 1.11D+00 + CP: 2.53D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.21D+00 1.73D+00 + E= -5223.26021710996 Delta-E= -0.000000001992 Rises=F Damp=F + DIIS: error= 6.05D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.26021710996 IErMin=13 ErrMin= 6.05D-07 + ErrMax= 6.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-10 BMatP= 5.87D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.925D-04 0.325D-03-0.217D-02-0.106D-01-0.194D-01-0.241D-01 + Coeff-Com: 0.592D-01 0.118D+00-0.111D-01-0.332D+00-0.281D+00 0.378D+00 + Coeff-Com: 0.112D+01 + Coeff: 0.925D-04 0.325D-03-0.217D-02-0.106D-01-0.194D-01-0.241D-01 + Coeff: 0.592D-01 0.118D+00-0.111D-01-0.332D+00-0.281D+00 0.378D+00 + Coeff: 0.112D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.64D-07 MaxDP=2.39D-05 DE=-1.99D-09 OVMax= 9.04D-05 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 4.80D-08 CP: 1.00D+00 1.11D+00 4.98D-01 1.03D+00 1.12D+00 + CP: 2.55D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.55D+00 2.45D+00 2.10D+00 + E= -5223.26021711087 Delta-E= -0.000000000911 Rises=F Damp=F + DIIS: error= 2.38D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.26021711087 IErMin=14 ErrMin= 2.38D-07 + ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-11 BMatP= 2.41D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.547D-04 0.267D-02-0.223D-02-0.121D-01-0.265D-01-0.492D-01 + Coeff-Com: 0.487D-02 0.146D+00 0.110D+00-0.176D+00-0.301D+00-0.596D-01 + Coeff-Com: 0.581D+00 0.782D+00 + Coeff: -0.547D-04 0.267D-02-0.223D-02-0.121D-01-0.265D-01-0.492D-01 + Coeff: 0.487D-02 0.146D+00 0.110D+00-0.176D+00-0.301D+00-0.596D-01 + Coeff: 0.581D+00 0.782D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.11D-08 MaxDP=8.04D-06 DE=-9.11D-10 OVMax= 2.78D-05 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 2.00D-08 CP: 1.00D+00 1.11D+00 4.98D-01 1.02D+00 1.12D+00 + CP: 2.54D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.64D+00 2.68D+00 2.54D+00 1.33D+00 + E= -5223.26021711105 Delta-E= -0.000000000182 Rises=F Damp=F + DIIS: error= 1.12D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.26021711105 IErMin=15 ErrMin= 1.12D-07 + ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-11 BMatP= 8.62D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.608D-04 0.155D-02-0.864D-03-0.392D-02-0.107D-01-0.226D-01 + Coeff-Com: -0.159D-01 0.552D-01 0.732D-01-0.479D-02-0.101D+00-0.160D+00 + Coeff-Com: 0.178D-01 0.502D+00 0.669D+00 + Coeff: -0.608D-04 0.155D-02-0.864D-03-0.392D-02-0.107D-01-0.226D-01 + Coeff: -0.159D-01 0.552D-01 0.732D-01-0.479D-02-0.101D+00-0.160D+00 + Coeff: 0.178D-01 0.502D+00 0.669D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.37D-08 MaxDP=2.58D-06 DE=-1.82D-10 OVMax= 1.03D-05 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 1.22D-08 CP: 1.00D+00 1.11D+00 4.98D-01 1.02D+00 1.11D+00 + CP: 2.54D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.66D+00 2.76D+00 2.67D+00 1.52D+00 1.19D+00 + E= -5223.26021711106 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 1.01D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -5223.26021711106 IErMin=16 ErrMin= 1.01D-07 + ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-12 BMatP= 4.20D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.900D-05-0.173D-03 0.292D-03 0.218D-02 0.369D-02 0.580D-02 + Coeff-Com: -0.101D-01-0.226D-01-0.138D-02 0.604D-01 0.554D-01-0.568D-01 + Coeff-Com: -0.187D+00-0.176D-01 0.304D+00 0.864D+00 + Coeff: -0.900D-05-0.173D-03 0.292D-03 0.218D-02 0.369D-02 0.580D-02 + Coeff: -0.101D-01-0.226D-01-0.138D-02 0.604D-01 0.554D-01-0.568D-01 + Coeff: -0.187D+00-0.176D-01 0.304D+00 0.864D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.18D-08 MaxDP=1.26D-06 DE=-1.27D-11 OVMax= 5.13D-06 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 5.80D-09 CP: 1.00D+00 1.11D+00 4.98D-01 1.02D+00 1.11D+00 + CP: 2.54D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.66D+00 2.77D+00 2.71D+00 1.60D+00 1.52D+00 + CP: 1.41D+00 + E= -5223.26021711104 Delta-E= 0.000000000024 Rises=F Damp=F + DIIS: error= 8.06D-08 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=16 EnMin= -5223.26021711106 IErMin=17 ErrMin= 8.06D-08 + ErrMax= 8.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-12 BMatP= 8.67D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.156D-04-0.575D-03 0.382D-03 0.225D-02 0.516D-02 0.101D-01 + Coeff-Com: 0.735D-03-0.296D-01-0.246D-01 0.311D-01 0.586D-01 0.235D-01 + Coeff-Com: -0.922D-01-0.164D+00-0.711D-01 0.388D+00 0.862D+00 + Coeff: 0.156D-04-0.575D-03 0.382D-03 0.225D-02 0.516D-02 0.101D-01 + Coeff: 0.735D-03-0.296D-01-0.246D-01 0.311D-01 0.586D-01 0.235D-01 + Coeff: -0.922D-01-0.164D+00-0.711D-01 0.388D+00 0.862D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.84D-09 MaxDP=1.21D-06 DE= 2.36D-11 OVMax= 3.56D-06 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 3.92D-09 CP: 1.00D+00 1.11D+00 4.98D-01 1.02D+00 1.11D+00 + CP: 2.54D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.66D+00 2.78D+00 2.73D+00 1.64D+00 1.65D+00 + CP: 1.75D+00 1.64D+00 + E= -5223.26021711105 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 6.37D-08 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=16 EnMin= -5223.26021711106 IErMin=18 ErrMin= 6.37D-08 + ErrMax= 6.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 3.98D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D-04-0.110D-03-0.704D-04-0.385D-03-0.309D-03 0.342D-03 + Coeff-Com: 0.638D-02 0.138D-02-0.909D-02-0.241D-01-0.874D-02 0.453D-01 + Coeff-Com: 0.741D-01-0.645D-01-0.217D+00-0.346D+00 0.389D+00 0.115D+01 + Coeff: 0.105D-04-0.110D-03-0.704D-04-0.385D-03-0.309D-03 0.342D-03 + Coeff: 0.638D-02 0.138D-02-0.909D-02-0.241D-01-0.874D-02 0.453D-01 + Coeff: 0.741D-01-0.645D-01-0.217D+00-0.346D+00 0.389D+00 0.115D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.52D-09 MaxDP=1.71D-06 DE=-1.27D-11 OVMax= 4.13D-06 + + Cycle 19 Pass 1 IDiag 1: + RMSU= 2.99D-09 CP: 1.00D+00 1.11D+00 4.98D-01 1.02D+00 1.11D+00 + CP: 2.54D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.67D+00 2.79D+00 2.75D+00 1.68D+00 1.79D+00 + CP: 2.05D+00 2.67D+00 2.02D+00 + E= -5223.26021711107 Delta-E= -0.000000000020 Rises=F Damp=F + DIIS: error= 4.36D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -5223.26021711107 IErMin=19 ErrMin= 4.36D-08 + ErrMax= 4.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 2.40D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.281D-05 0.284D-03-0.306D-03-0.158D-02-0.347D-02-0.606D-02 + Coeff-Com: 0.340D-02 0.197D-01 0.983D-02-0.339D-01-0.420D-01 0.110D-01 + Coeff-Com: 0.990D-01 0.667D-01-0.784D-01-0.456D+00-0.349D+00 0.729D+00 + Coeff-Com: 0.103D+01 + Coeff: -0.281D-05 0.284D-03-0.306D-03-0.158D-02-0.347D-02-0.606D-02 + Coeff: 0.340D-02 0.197D-01 0.983D-02-0.339D-01-0.420D-01 0.110D-01 + Coeff: 0.990D-01 0.667D-01-0.784D-01-0.456D+00-0.349D+00 0.729D+00 + Coeff: 0.103D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.97D-09 MaxDP=1.59D-06 DE=-2.00D-11 OVMax= 3.92D-06 + + Cycle 20 Pass 1 IDiag 1: + RMSU= 4.12D-09 CP: 1.00D+00 1.11D+00 4.98D-01 1.02D+00 1.11D+00 + CP: 2.54D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.67D+00 2.80D+00 2.76D+00 1.71D+00 1.90D+00 + CP: 2.32D+00 3.00D+00 3.00D+00 1.61D+00 + E= -5223.26021711116 Delta-E= -0.000000000085 Rises=F Damp=F + DIIS: error= 2.37D-08 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.26021711116 IErMin=20 ErrMin= 2.37D-08 + ErrMax= 2.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-13 BMatP= 1.31D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.755D-05 0.264D-03-0.162D-03-0.958D-03-0.232D-02-0.467D-02 + Coeff-Com: -0.101D-02 0.139D-01 0.121D-01-0.127D-01-0.261D-01-0.144D-01 + Coeff-Com: 0.345D-01 0.796D-01 0.503D-01-0.156D+00-0.428D+00-0.232D-01 + Coeff-Com: 0.697D+00 0.782D+00 + Coeff: -0.755D-05 0.264D-03-0.162D-03-0.958D-03-0.232D-02-0.467D-02 + Coeff: -0.101D-02 0.139D-01 0.121D-01-0.127D-01-0.261D-01-0.144D-01 + Coeff: 0.345D-01 0.796D-01 0.503D-01-0.156D+00-0.428D+00-0.232D-01 + Coeff: 0.697D+00 0.782D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.15D-09 MaxDP=8.66D-07 DE=-8.55D-11 OVMax= 2.30D-06 + + SCF Done: E(UPBE1PBE) = -5223.26021711 A.U. after 20 cycles + NFock= 20 Conv=0.52D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + = 0.00000000000 + KE= 5.024885009062D+03 PE=-1.955248345889D+04 EE= 5.699610748268D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7794, after 0.7504 + Leave Link 502 at Tue Dec 19 07:50:56 2023, MaxMem= 4718592000 cpu: 3926.9 elap: 109.8 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24494 LenP2D= 63752. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 07:50:57 2023, MaxMem= 4718592000 cpu: 28.7 elap: 0.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 07:50:57 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 07:51:11 2023, MaxMem= 4718592000 cpu: 524.0 elap: 14.8 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 8.47258180D-01-2.57750556D+00 2.09338096D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000117329 0.000173014 0.000553736 + 2 6 0.000260711 -0.000195206 -0.000211189 + 3 6 0.000082646 0.000186375 -0.000263600 + 4 6 -0.000319151 -0.000041022 0.000288013 + 5 6 0.000256418 0.000002230 0.000052293 + 6 6 0.000271825 -0.000040821 -0.000289688 + 7 1 -0.000029649 0.000089085 -0.000002752 + 8 1 -0.000020814 -0.000007034 0.000021346 + 9 6 -0.000019944 -0.000029242 -0.000061996 + 10 1 0.000020395 -0.000006869 -0.000002104 + 11 1 0.000039025 0.000001374 0.000028740 + 12 1 0.000017411 0.000041914 0.000059347 + 13 1 -0.000088191 -0.000050701 0.000045117 + 14 1 -0.000206073 0.000050568 0.000089738 + 15 53 -0.000084437 0.000097620 -0.000012948 + 16 35 0.000068283 0.000259089 0.000085996 + 17 28 -0.000225530 -0.000442415 0.000260822 + 18 7 0.000076306 -0.000075926 -0.000623897 + 19 6 0.000082485 -0.000100917 0.000176699 + 20 6 0.000008709 0.000102266 0.000012949 + 21 6 -0.000080684 0.000002593 0.000004898 + 22 6 0.000050743 -0.000048589 0.000007786 + 23 6 -0.000080978 0.000094316 0.000132852 + 24 6 0.000092340 0.000066760 0.000088742 + 25 6 -0.000000276 0.000021247 0.000038622 + 26 6 -0.000003878 -0.000027362 0.000021298 + 27 6 0.000026124 0.000009522 -0.000057592 + 28 6 -0.000098031 0.000001130 0.000139185 + 29 7 -0.000022767 -0.000052780 -0.000423662 + 30 6 -0.000008477 -0.000031734 -0.000066552 + 31 1 0.000001323 0.000002674 0.000003159 + 32 1 0.000015970 0.000002397 -0.000013103 + 33 1 -0.000000643 0.000007051 0.000000258 + 34 1 0.000000403 -0.000012885 -0.000017709 + 35 1 -0.000003094 0.000003208 -0.000006210 + 36 1 -0.000004635 0.000012194 0.000011966 + 37 6 0.000013555 -0.000028405 -0.000062069 + 38 1 -0.000015638 0.000031224 0.000002536 + 39 1 0.000021010 0.000004261 0.000028118 + 40 1 0.000011664 -0.000009628 -0.000002191 + 41 1 0.000011915 -0.000039403 -0.000002719 + 42 1 -0.000024531 -0.000024379 -0.000029111 + 43 1 0.000025489 0.000003204 -0.000005123 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000623897 RMS 0.000133207 + Leave Link 716 at Tue Dec 19 07:51:12 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000298940 RMS 0.000074643 + Search for a local minimum. + Step number 9 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 9 + DE= -3.11D-05 DEPred=-2.30D-05 R= 1.36D+00 + TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 8.2861D-01 1.8547D-01 + Trust test= 1.36D+00 RLast= 6.18D-02 DXMaxT set to 4.93D-01 + ITU= 1 1 1 1 1 -1 0 1 0 + Eigenvalues --- 0.00042 0.00741 0.00875 0.00876 0.00992 + Eigenvalues --- 0.01542 0.01685 0.01710 0.01728 0.01797 + Eigenvalues --- 0.01959 0.02016 0.02031 0.02061 0.02075 + Eigenvalues --- 0.02101 0.02120 0.02123 0.02162 0.02165 + Eigenvalues --- 0.02179 0.02185 0.02195 0.02201 0.02207 + Eigenvalues --- 0.02222 0.02231 0.02267 0.02311 0.02360 + Eigenvalues --- 0.02487 0.03481 0.04862 0.06572 0.07119 + Eigenvalues --- 0.07158 0.07179 0.07238 0.07495 0.07538 + Eigenvalues --- 0.09732 0.11510 0.12264 0.13523 0.13901 + Eigenvalues --- 0.14629 0.15021 0.15878 0.15962 0.15998 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16002 0.16004 0.16004 0.16021 0.16038 + Eigenvalues --- 0.16122 0.17962 0.21090 0.21284 0.22045 + Eigenvalues --- 0.22106 0.22165 0.23163 0.23536 0.23746 + Eigenvalues --- 0.24561 0.24824 0.24879 0.24912 0.25016 + Eigenvalues --- 0.25045 0.27790 0.32416 0.33257 0.33268 + Eigenvalues --- 0.33294 0.33370 0.33462 0.33533 0.33541 + Eigenvalues --- 0.33655 0.33733 0.33874 0.33896 0.33982 + Eigenvalues --- 0.34153 0.34564 0.34567 0.34686 0.34737 + Eigenvalues --- 0.34809 0.34926 0.35344 0.35624 0.40163 + Eigenvalues --- 0.41494 0.41943 0.42217 0.42369 0.43620 + Eigenvalues --- 0.44213 0.44297 0.45787 0.46175 0.46302 + Eigenvalues --- 0.46365 0.47113 0.47150 0.49633 0.52864 + Eigenvalues --- 0.53303 0.55101 0.55364 + RFO step: Lambda=-3.04860240D-05 EMin= 4.16968229D-04 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01538927 RMS(Int)= 0.00031753 + Iteration 2 RMS(Cart)= 0.00033181 RMS(Int)= 0.00000303 + Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000302 + ITry= 1 IFail=0 DXMaxC= 1.11D-01 DCOld= 1.00D+10 DXMaxT= 4.93D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63763 0.00016 0.00000 0.00188 0.00188 2.63951 + R2 2.63296 -0.00010 0.00000 -0.00131 -0.00131 2.63165 + R3 3.93969 0.00014 0.00000 0.00152 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0.001800 NO + RMS Displacement 0.015384 0.001200 NO + Predicted change in Energy=-1.559166D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 07:51:12 2023, MaxMem= 4718592000 cpu: 14.2 elap: 0.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.428428 -0.942833 -2.197686 + 2 6 0 0.945107 -0.716605 -2.312494 + 3 6 0 1.828016 -1.480312 -1.555791 + 4 6 0 1.368763 -2.477129 -0.683587 + 5 6 0 -0.011384 -2.660340 -0.565462 + 6 6 0 -0.914148 -1.899689 -1.310067 + 7 1 0 1.323851 0.045823 -2.995839 + 8 1 0 2.902327 -1.299452 -1.651463 + 9 6 0 2.338039 -3.327831 0.083037 + 10 1 0 1.837710 -3.885439 0.886368 + 11 1 0 2.824862 -4.063286 -0.578278 + 12 1 0 3.138059 -2.718740 0.531817 + 13 1 0 -0.411672 -3.400788 0.131936 + 14 1 0 -1.985644 -2.068091 -1.187614 + 15 53 0 -1.758182 0.158524 -3.367512 + 16 35 0 -2.635242 -2.002957 2.154303 + 17 28 0 -1.428377 -0.232565 1.330977 + 18 7 0 -1.716195 1.393945 0.242635 + 19 6 0 -2.910695 1.864499 -0.151812 + 20 6 0 -2.994881 3.018644 -0.935596 + 21 6 0 -1.831623 3.671772 -1.325556 + 22 6 0 -0.602620 3.162629 -0.923065 + 23 6 0 -0.581414 2.017223 -0.128946 + 24 6 0 0.655849 1.407300 0.398333 + 25 6 0 1.937381 1.867169 0.095797 + 26 6 0 3.027117 1.236223 0.682789 + 27 6 0 2.806678 0.175817 1.555659 + 28 6 0 1.499654 -0.244642 1.815062 + 29 7 0 0.457423 0.366251 1.228090 + 30 6 0 -4.118923 1.096465 0.266190 + 31 1 0 -3.975255 3.388650 -1.239604 + 32 1 0 -1.880317 4.570711 -1.943603 + 33 1 0 0.323816 3.655851 -1.215676 + 34 1 0 2.082515 2.701684 -0.589607 + 35 1 0 4.042896 1.572686 0.464166 + 36 1 0 3.640208 -0.331709 2.044172 + 37 6 0 1.193340 -1.354129 2.763701 + 38 1 0 -4.122971 0.938175 1.355012 + 39 1 0 -4.100261 0.091619 -0.184608 + 40 1 0 -5.043330 1.605599 -0.034602 + 41 1 0 0.474639 -2.057780 2.317476 + 42 1 0 0.701235 -0.953488 3.664118 + 43 1 0 2.102075 -1.889454 3.066828 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396767 0.000000 + 3 C 2.406751 1.391178 0.000000 + 4 C 2.806502 2.435625 1.401891 0.000000 + 5 C 2.405808 2.783002 2.399294 1.397256 0.000000 + 6 C 1.392610 2.421028 2.784909 2.436718 1.395711 + 7 H 2.164480 1.091652 2.158010 3.422546 3.874649 + 8 H 3.394034 2.146481 1.093621 2.162297 3.394278 + 9 C 4.306188 3.807536 2.521747 1.500301 2.527030 + 10 H 4.827598 4.590312 3.427663 2.160557 2.651005 + 11 H 4.789948 4.212037 2.936152 2.155738 3.164287 + 12 H 4.829478 4.111895 2.758264 2.160090 3.335628 + 13 H 3.386585 3.875684 3.398949 2.165218 1.093095 + 14 H 2.170569 3.417773 3.876215 3.416636 2.153029 + 15 I 2.085600 3.030955 4.339232 4.891616 4.341518 + 16 Br 4.993366 5.867357 5.827404 4.930569 3.835871 + 17 Ni 3.735752 4.375226 4.527074 4.113457 3.390935 + 18 N 3.615805 4.250369 4.904806 5.035878 4.471759 + 19 C 4.269469 5.118384 5.967772 6.119336 5.389924 + 20 C 4.885985 5.601021 6.624619 7.021995 6.425661 + 21 C 4.901443 5.286031 6.323759 6.961579 6.632243 + 22 C 4.302304 4.401639 5.278753 5.979178 5.863822 + 23 C 3.614557 3.817324 4.480400 4.930518 4.732343 + 24 C 3.665801 3.455898 3.678435 4.094825 4.233178 + 25 C 4.330499 3.668836 3.734345 4.450134 4.973257 + 26 C 4.998621 4.137634 3.718688 4.290233 5.096451 + 27 C 5.079851 4.384572 3.658095 3.757652 4.525971 + 28 C 4.506341 4.191299 3.605184 3.353263 3.712913 + 29 N 3.772847 3.734454 3.610861 3.545400 3.549205 + 30 C 4.883562 5.965001 6.732420 6.617201 5.628242 + 31 H 5.679758 6.497244 7.581868 7.954561 7.263403 + 32 H 5.707162 6.006231 7.107531 7.862328 7.594753 + 33 H 4.762154 4.550537 5.362692 6.244076 6.358412 + 34 H 4.708849 3.993336 4.299694 5.228612 5.756413 + 35 H 5.779795 4.748367 4.278634 4.986915 5.951119 + 36 H 5.909368 5.137339 4.190830 4.147645 5.056365 + 37 C 5.235901 5.122090 4.367693 3.629834 3.773707 + 38 H 5.459808 6.471036 7.052382 6.780805 5.791604 + 39 H 4.313344 5.535058 6.284551 6.062810 4.943404 + 40 H 5.698312 6.814896 7.684547 7.629206 6.618197 + 41 H 4.737649 4.843213 4.143343 3.159381 2.985067 + 42 H 5.969673 5.986274 5.366063 4.655063 4.616331 + 43 H 5.917317 5.625945 4.648775 3.866357 4.272529 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411082 0.000000 + 8 H 3.878442 2.471578 0.000000 + 9 C 3.815370 4.678632 2.727863 0.000000 + 10 H 4.042308 5.548910 3.776417 1.098451 0.000000 + 11 H 4.381422 4.998241 2.965890 1.102374 1.775186 + 12 H 4.525898 4.835133 2.614701 1.101102 1.782638 + 13 H 2.141297 4.967307 4.310303 2.751113 2.421523 + 14 H 1.091539 4.323317 4.969731 4.679288 4.714042 + 15 I 3.030134 3.106408 5.175989 6.390617 6.883282 + 16 Br 3.869715 6.811453 6.755994 5.547879 5.015845 + 17 Ni 3.165256 5.135523 5.365463 5.032287 4.920212 + 18 N 3.728564 4.641878 5.672102 6.225548 6.396603 + 19 C 4.415526 5.415483 6.786072 7.386789 7.529074 + 20 C 5.353474 5.633268 7.344078 8.351969 8.622056 + 21 C 5.646519 5.088650 6.872377 8.268292 8.687235 + 22 C 5.086638 4.209770 5.720611 7.196234 7.674928 + 23 C 4.104626 3.966803 5.045279 6.094074 6.459445 + 24 C 4.039765 3.717560 4.071221 5.034942 5.445004 + 25 C 4.929187 3.640320 3.743198 5.210443 5.807533 + 26 C 5.416547 4.224981 3.448761 4.654580 5.261896 + 27 C 5.134652 4.788717 3.531459 3.829332 4.228552 + 28 C 4.281594 4.822867 3.885475 3.634398 3.772553 + 29 N 3.668505 4.323766 4.128432 4.300477 4.483173 + 30 C 4.661771 6.431833 7.662622 7.829451 7.790088 + 31 H 6.110800 6.506871 8.333610 9.312259 9.551057 + 32 H 6.572741 5.643447 7.577456 9.180891 9.661207 + 33 H 5.692582 4.147451 5.603004 7.383465 7.973802 + 34 H 5.538202 3.663212 4.220038 6.072297 6.754896 + 35 H 6.306946 4.657912 3.745125 5.202582 5.901883 + 36 H 5.869551 5.559654 3.890850 3.810307 4.149518 + 37 C 4.618953 5.928676 4.734691 3.520197 3.216694 + 38 H 5.045063 7.028091 7.962454 7.846106 7.682226 + 39 H 3.922153 6.109510 7.288552 7.294928 7.226582 + 40 H 5.564531 7.193248 8.613189 8.879030 8.851463 + 41 H 3.887517 5.777337 4.713938 3.174587 2.691908 + 42 H 5.314816 6.763232 5.763671 4.597909 4.195689 + 43 H 5.315535 6.411464 4.821906 3.320785 2.967870 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.771498 0.000000 + 13 H 3.379121 3.636713 0.000000 + 14 H 5.243383 5.443539 2.448404 0.000000 + 15 I 6.826990 6.888874 5.169906 3.124341 0.000000 + 16 Br 6.443966 6.039521 3.314840 3.405089 5.994304 + 17 Ni 6.034046 5.260424 3.536809 3.165913 4.726259 + 18 N 7.146780 6.368798 4.970261 3.755517 3.815913 + 19 C 8.259366 7.619767 5.835141 4.170596 3.818293 + 20 C 9.173375 8.525481 7.001550 5.192008 3.952711 + 21 C 9.059381 8.305794 7.359459 5.743586 4.064220 + 22 C 8.005021 7.120383 6.650408 5.416934 4.041694 + 23 C 6.984067 6.058087 5.426942 4.447744 3.915080 + 24 C 5.965375 4.816990 4.932370 4.644466 4.644198 + 25 C 6.034260 4.760494 5.768078 5.702941 5.345199 + 26 C 5.451237 3.959398 5.799187 6.288455 6.361246 + 27 C 4.745947 3.088127 5.017655 5.960455 6.713855 + 28 C 4.697477 3.232994 4.055531 4.948568 6.134746 + 29 N 5.337465 4.145814 4.018390 4.210727 5.106037 + 30 C 8.692083 8.203056 5.829838 4.083974 4.433579 + 31 H 10.109910 9.541351 7.789526 5.808380 4.458376 + 32 H 9.927170 9.189553 8.367172 6.682537 4.637868 + 33 H 8.139200 7.183948 7.221714 6.172350 4.603955 + 34 H 6.805587 5.634959 6.631874 6.297482 5.379160 + 35 H 5.859562 4.386302 6.684982 7.233735 7.094653 + 36 H 4.633216 2.870068 5.430803 6.716374 7.659586 + 37 C 4.601110 3.259663 3.700143 5.121384 6.970751 + 38 H 8.776366 8.171489 5.839199 4.480039 5.338756 + 39 H 8.085514 7.797734 5.089479 3.184647 3.952302 + 40 H 9.712893 9.271239 6.822309 4.916796 4.898419 + 41 H 4.234500 3.274027 2.714000 4.282377 6.497428 + 42 H 5.672615 4.343448 4.438935 5.656939 7.531874 + 43 H 4.305202 2.861339 4.149294 5.902681 7.777952 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.295360 0.000000 + 18 N 4.004756 1.978096 0.000000 + 19 C 4.511237 2.965402 1.343071 0.000000 + 20 C 5.907056 4.261649 2.379688 1.397661 0.000000 + 21 C 6.705056 4.739581 2.767859 2.410043 1.389897 + 22 C 6.347049 4.158116 2.393147 2.758113 2.396623 + 23 C 5.058981 2.812520 1.346951 2.334395 2.734658 + 24 C 5.054164 2.811225 2.377186 3.637572 4.207568 + 25 C 6.334367 4.154862 3.687020 4.854396 5.168836 + 26 C 6.687298 4.735917 4.766300 6.029005 6.485418 + 27 C 5.892362 4.260628 4.864591 6.201246 6.924312 + 28 C 4.506010 2.967802 3.936899 5.269558 6.198064 + 29 N 4.004447 1.981264 2.598440 3.936127 4.861597 + 30 C 3.920803 3.184200 2.421188 1.491448 2.530324 + 31 H 6.510275 5.119343 3.358457 2.153977 1.091081 + 32 H 7.783050 5.830831 3.859846 3.405257 2.160379 + 33 H 7.220450 4.967434 3.377060 3.847442 3.390903 + 34 H 7.205549 4.962341 4.102805 5.081800 5.099031 + 35 H 7.761399 5.826244 5.766121 6.986917 7.319865 + 36 H 6.495112 5.119476 5.908847 7.249828 8.008014 + 37 C 3.930698 3.191238 4.730019 5.975189 7.095572 + 38 H 3.391528 2.938034 2.690293 2.144343 3.293604 + 39 H 3.464684 3.088860 2.749975 2.135239 3.217658 + 40 H 4.859205 4.279199 3.345368 2.151488 2.646626 + 41 H 3.114641 2.815325 4.584661 5.739524 6.956302 + 42 H 3.809594 3.240142 4.802182 5.962249 7.113121 + 43 H 4.825740 4.268788 5.773730 7.041284 8.129440 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389847 0.000000 + 23 C 2.394250 1.393927 0.000000 + 24 C 3.779834 2.531999 1.476769 0.000000 + 25 C 4.413867 3.027854 2.533249 1.394751 0.000000 + 26 C 5.794195 4.411893 3.780260 2.394388 1.389308 + 27 C 6.483589 5.166084 4.208067 2.735328 2.397404 + 28 C 6.024880 4.850401 3.636762 2.334104 2.758120 + 29 N 4.763119 3.683869 2.376223 1.345977 2.392722 + 30 C 3.794418 4.248265 3.676670 4.786704 6.107523 + 31 H 2.163956 3.394989 3.825249 5.296764 6.249597 + 32 H 1.091991 2.157939 3.391229 4.682304 5.103244 + 33 H 2.158296 1.089574 2.164608 2.787697 2.742797 + 34 H 4.099167 2.744743 2.788766 2.164909 1.089613 + 35 H 6.489933 5.102268 4.683335 3.391721 2.157686 + 36 H 7.571252 6.246318 5.297359 3.826139 3.395711 + 37 C 7.150672 6.100723 4.783636 3.675507 4.248303 + 38 H 4.461869 4.746652 3.988621 4.896165 6.259114 + 39 H 4.389303 4.712740 4.011650 4.969046 6.299549 + 40 H 4.031215 4.788905 4.481856 5.719038 6.986827 + 41 H 7.170655 6.238130 4.868868 3.965190 4.741381 + 42 H 7.259838 6.299580 4.985744 4.029979 4.713500 + 43 H 8.105199 6.982705 5.716311 4.481186 4.792324 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391026 0.000000 + 28 C 2.410009 1.397279 0.000000 + 29 N 2.767224 2.379615 1.343120 0.000000 + 30 C 7.159537 7.104525 5.980466 4.733012 0.000000 + 31 H 7.573754 8.008146 7.246131 5.905340 2.746301 + 32 H 6.488424 7.316272 6.981360 5.762130 4.686675 + 33 H 4.094705 5.094658 5.077579 4.100160 5.337070 + 34 H 2.158435 3.392135 3.847466 3.376270 6.462736 + 35 H 1.092158 2.161211 3.405243 3.859363 8.178097 + 36 H 2.165099 1.091330 2.154541 3.359057 8.087337 + 37 C 3.795109 2.530408 1.491545 2.420616 6.361062 + 38 H 7.187800 6.974344 5.764079 4.617706 1.100275 + 39 H 7.270626 7.123302 5.955736 4.779500 1.101491 + 40 H 8.110684 8.136082 7.046651 5.778292 1.097371 + 41 H 4.476360 3.317790 2.142556 2.657628 5.937832 + 42 H 4.369541 3.186507 2.135169 2.781257 6.243568 + 43 H 4.038465 2.654326 2.152960 3.342760 7.447154 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506321 0.000000 + 33 H 4.307433 2.495004 0.000000 + 34 H 6.131150 4.585914 2.096526 0.000000 + 35 H 8.395909 7.061866 4.581812 2.495629 0.000000 + 36 H 9.089529 8.391202 6.125823 4.308674 2.507049 + 37 C 8.076805 8.167607 6.456889 5.337128 4.687651 + 38 H 3.571930 5.394967 5.811033 6.737920 8.238785 + 39 H 3.463965 5.299479 5.774020 6.723331 8.302136 + 40 H 2.402516 4.737174 5.865554 7.230982 9.099964 + 41 H 7.881496 8.224323 6.719486 5.804214 5.417333 + 42 H 8.047994 8.284185 6.723158 5.776020 5.271427 + 43 H 9.128948 9.093822 7.228586 5.869280 4.746267 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747768 0.000000 + 38 H 7.896486 5.958374 0.000000 + 39 H 8.066073 6.229360 1.757158 0.000000 + 40 H 9.136646 7.448929 1.795423 1.789977 0.000000 + 41 H 3.615916 1.100351 5.571364 5.640040 7.028556 + 42 H 3.412975 1.101559 5.673034 6.241739 7.295854 + 43 H 2.416247 1.097387 7.048191 7.277738 8.537628 + 41 42 43 + 41 H 0.000000 + 42 H 1.756204 0.000000 + 43 H 1.799559 1.787496 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.38D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.914440 -1.209886 -1.449536 + 2 6 0 0.532209 -2.479032 -1.008939 + 3 6 0 -0.788001 -2.887704 -1.168334 + 4 6 0 -1.743025 -2.054447 -1.767427 + 5 6 0 -1.340013 -0.778648 -2.170221 + 6 6 0 -0.022221 -0.346714 -2.012533 + 7 1 0 1.263601 -3.148239 -0.551846 + 8 1 0 -1.080564 -3.883204 -0.822799 + 9 6 0 -3.148841 -2.533099 -1.980676 + 10 1 0 -3.823629 -1.703652 -2.232221 + 11 1 0 -3.195604 -3.261426 -2.806861 + 12 1 0 -3.540900 -3.037471 -1.083835 + 13 1 0 -2.062657 -0.084199 -2.606551 + 14 1 0 0.254464 0.658713 -2.335053 + 15 53 0 2.902712 -0.607755 -1.265310 + 16 35 0 -2.016699 2.805691 -0.983410 + 17 28 0 -1.044813 1.322935 0.474518 + 18 7 0 0.692473 1.035692 1.375734 + 19 6 0 1.724698 1.894920 1.366848 + 20 6 0 2.915736 1.579817 2.026844 + 21 6 0 3.038166 0.359033 2.679922 + 22 6 0 1.966765 -0.526162 2.665674 + 23 6 0 0.798475 -0.150805 2.004435 + 24 6 0 -0.420744 -0.982726 1.956896 + 25 6 0 -0.507875 -2.263262 2.502760 + 26 6 0 -1.720998 -2.936590 2.431078 + 27 6 0 -2.807551 -2.312502 1.827032 + 28 6 0 -2.657602 -1.030499 1.291896 + 29 7 0 -1.474093 -0.398704 1.356042 + 30 6 0 1.544705 3.170555 0.615332 + 31 1 0 3.739977 2.294601 2.013780 + 32 1 0 3.964566 0.095156 3.194309 + 33 1 0 2.037556 -1.489483 3.169830 + 34 1 0 0.357988 -2.728692 2.972776 + 35 1 0 -1.819781 -3.941115 2.848190 + 36 1 0 -3.777835 -2.808464 1.767254 + 37 6 0 -3.789821 -0.294128 0.659011 + 38 1 0 0.631499 3.690097 0.942036 + 39 1 0 1.404251 2.958907 -0.456470 + 40 1 0 2.409353 3.835108 0.737707 + 41 1 0 -3.479176 0.141372 -0.302556 + 42 1 0 -4.085098 0.557329 1.292464 + 43 1 0 -4.662178 -0.943311 0.511311 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1759679 0.1328460 0.1185937 + Leave Link 202 at Tue Dec 19 07:51:12 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3605.0635941903 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0722144046 Hartrees. + Nuclear repulsion after empirical dispersion term = 3604.9913797857 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 07:51:12 2023, MaxMem= 4718592000 cpu: 0.7 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24494 LenP2D= 63760. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 07:51:13 2023, MaxMem= 4718592000 cpu: 20.8 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 07:51:13 2023, MaxMem= 4718592000 cpu: 2.1 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999990 0.001912 -0.001862 -0.003605 Ang= 0.51 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + Generating alternative initial guess. + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -5223.54984321727 + Leave Link 401 at Tue Dec 19 07:51:14 2023, MaxMem= 4718592000 cpu: 50.3 elap: 1.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.25945765855 + DIIS: error= 1.39D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.25945765855 IErMin= 1 ErrMin= 1.39D-03 + ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-03 BMatP= 1.85D-03 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.471 Goal= None Shift= 0.000 + Gap= 0.444 Goal= None Shift= 0.000 + GapD= 0.444 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.57D-05 MaxDP=7.70D-03 OVMax= 9.28D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 6.57D-05 CP: 1.00D+00 + E= -5223.26022164926 Delta-E= -0.000763990709 Rises=F Damp=F + DIIS: error= 1.31D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.26022164926 IErMin= 2 ErrMin= 1.31D-04 + ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 1.85D-03 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 + Coeff-Com: -0.845D-01 0.108D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.844D-01 0.108D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.05D-05 MaxDP=8.76D-04 DE=-7.64D-04 OVMax= 1.48D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 7.56D-06 CP: 1.00D+00 1.11D+00 + E= -5223.26023272092 Delta-E= -0.000011071654 Rises=F Damp=F + DIIS: error= 2.90D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -5223.26023272092 IErMin= 3 ErrMin= 2.90D-05 + ErrMax= 2.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-06 BMatP= 1.91D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.400D-01 0.473D+00 0.567D+00 + Coeff: -0.400D-01 0.473D+00 0.567D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.63D-06 MaxDP=2.19D-04 DE=-1.11D-05 OVMax= 4.53D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.30D-06 CP: 1.00D+00 1.12D+00 8.12D-01 + E= -5223.26023337710 Delta-E= -0.000000656182 Rises=F Damp=F + DIIS: error= 5.40D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.26023337710 IErMin= 3 ErrMin= 2.90D-05 + ErrMax= 5.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-06 BMatP= 5.47D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.150D-01 0.159D+00 0.471D+00 0.385D+00 + Coeff: -0.150D-01 0.159D+00 0.471D+00 0.385D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.97D-06 MaxDP=2.09D-04 DE=-6.56D-07 OVMax= 6.96D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.76D-06 CP: 1.00D+00 1.12D+00 8.83D-01 7.90D-01 + E= -5223.26023389851 Delta-E= -0.000000521417 Rises=F Damp=F + DIIS: error= 3.87D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.26023389851 IErMin= 3 ErrMin= 2.90D-05 + ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 5.47D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.279D-03-0.156D-01 0.254D+00 0.390D+00 0.371D+00 + Coeff: -0.279D-03-0.156D-01 0.254D+00 0.390D+00 0.371D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.29D-06 MaxDP=1.39D-04 DE=-5.21D-07 OVMax= 2.76D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 9.56D-07 CP: 1.00D+00 1.12D+00 9.59D-01 7.75D-01 6.38D-01 + E= -5223.26023434670 Delta-E= -0.000000448181 Rises=F Damp=F + DIIS: error= 1.12D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26023434670 IErMin= 6 ErrMin= 1.12D-05 + ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 2.84D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.232D-02-0.369D-01 0.928D-01 0.190D+00 0.221D+00 0.531D+00 + Coeff: 0.232D-02-0.369D-01 0.928D-01 0.190D+00 0.221D+00 0.531D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.64D-07 MaxDP=1.07D-04 DE=-4.48D-07 OVMax= 2.49D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 5.60D-07 CP: 1.00D+00 1.12D+00 9.73D-01 8.57D-01 7.43D-01 + CP: 1.09D+00 + E= -5223.26023447344 Delta-E= -0.000000126747 Rises=F Damp=F + DIIS: error= 1.03D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26023447344 IErMin= 7 ErrMin= 1.03D-05 + ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-08 BMatP= 1.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.139D-02-0.115D-01-0.744D-01-0.936D-01-0.873D-01 0.181D+00 + Coeff-Com: 0.108D+01 + Coeff: 0.139D-02-0.115D-01-0.744D-01-0.936D-01-0.873D-01 0.181D+00 + Coeff: 0.108D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.02D-06 MaxDP=2.22D-04 DE=-1.27D-07 OVMax= 5.13D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.03D-07 CP: 1.00D+00 1.12D+00 1.00D+00 9.30D-01 9.44D-01 + CP: 1.85D+00 1.63D+00 + E= -5223.26023465899 Delta-E= -0.000000185544 Rises=F Damp=F + DIIS: error= 8.73D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.26023465899 IErMin= 8 ErrMin= 8.73D-06 + ErrMax= 8.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-08 BMatP= 6.84D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-02 0.270D-01-0.164D+00-0.284D+00-0.305D+00-0.413D+00 + Coeff-Com: 0.939D+00 0.120D+01 + Coeff: -0.101D-02 0.270D-01-0.164D+00-0.284D+00-0.305D+00-0.413D+00 + Coeff: 0.939D+00 0.120D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.75D-06 MaxDP=3.94D-04 DE=-1.86D-07 OVMax= 9.28D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 4.46D-07 CP: 1.00D+00 1.12D+00 1.04D+00 1.06D+00 1.27D+00 + CP: 3.00D+00 3.00D+00 1.83D+00 + E= -5223.26023489747 Delta-E= -0.000000238484 Rises=F Damp=F + DIIS: error= 5.65D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26023489747 IErMin= 9 ErrMin= 5.65D-06 + ErrMax= 5.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-08 BMatP= 5.12D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D-02 0.276D-01-0.922D-01-0.182D+00-0.190D+00-0.424D+00 + Coeff-Com: 0.152D+00 0.936D+00 0.773D+00 + Coeff: -0.153D-02 0.276D-01-0.922D-01-0.182D+00-0.190D+00-0.424D+00 + Coeff: 0.152D+00 0.936D+00 0.773D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.26D-06 MaxDP=2.84D-04 DE=-2.38D-07 OVMax= 6.92D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 9.43D-07 CP: 1.00D+00 1.12D+00 1.06D+00 1.14D+00 1.49D+00 + CP: 3.00D+00 3.00D+00 2.97D+00 2.08D+00 + E= -5223.26023500502 Delta-E= -0.000000107553 Rises=F Damp=F + DIIS: error= 3.30D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26023500502 IErMin=10 ErrMin= 3.30D-06 + ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 2.99D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.559D-03 0.629D-02 0.880D-02 0.197D-02 0.150D-01-0.841D-01 + Coeff-Com: -0.318D+00 0.399D-01 0.487D+00 0.843D+00 + Coeff: -0.559D-03 0.629D-02 0.880D-02 0.197D-02 0.150D-01-0.841D-01 + Coeff: -0.318D+00 0.399D-01 0.487D+00 0.843D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.49D-07 MaxDP=1.86D-04 DE=-1.08D-07 OVMax= 4.80D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 3.73D-07 CP: 1.00D+00 1.12D+00 1.07D+00 1.19D+00 1.60D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.55D+00 + E= -5223.26023504802 Delta-E= -0.000000042992 Rises=F Damp=F + DIIS: error= 1.85D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26023504802 IErMin=11 ErrMin= 1.85D-06 + ErrMax= 1.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-09 BMatP= 1.12D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.352D-03-0.856D-02 0.446D-01 0.764D-01 0.101D+00 0.139D+00 + Coeff-Com: -0.238D+00-0.416D+00-0.735D-01 0.486D+00 0.888D+00 + Coeff: 0.352D-03-0.856D-02 0.446D-01 0.764D-01 0.101D+00 0.139D+00 + Coeff: -0.238D+00-0.416D+00-0.735D-01 0.486D+00 0.888D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.55D-07 MaxDP=1.12D-04 DE=-4.30D-08 OVMax= 3.10D-04 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 3.40D-07 CP: 1.00D+00 1.12D+00 1.07D+00 1.21D+00 1.67D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.84D+00 + CP: 1.84D+00 + E= -5223.26023506425 Delta-E= -0.000000016238 Rises=F Damp=F + DIIS: error= 1.19D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.26023506425 IErMin=12 ErrMin= 1.19D-06 + ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 5.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.374D-03-0.690D-02 0.228D-01 0.423D-01 0.561D-01 0.104D+00 + Coeff-Com: -0.370D-01-0.258D+00-0.201D+00 0.129D-01 0.540D+00 0.725D+00 + Coeff: 0.374D-03-0.690D-02 0.228D-01 0.423D-01 0.561D-01 0.104D+00 + Coeff: -0.370D-01-0.258D+00-0.201D+00 0.129D-01 0.540D+00 0.725D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.80D-07 MaxDP=5.04D-05 DE=-1.62D-08 OVMax= 1.48D-04 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 9.38D-08 CP: 1.00D+00 1.12D+00 1.07D+00 1.22D+00 1.68D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.97D+00 + CP: 2.31D+00 1.46D+00 + E= -5223.26023506912 Delta-E= -0.000000004871 Rises=F Damp=F + DIIS: error= 9.06D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.26023506912 IErMin=13 ErrMin= 9.06D-07 + ErrMax= 9.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-10 BMatP= 2.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.327D-05 0.122D-02-0.133D-01-0.233D-01-0.250D-01-0.319D-01 + Coeff-Com: 0.115D+00 0.102D+00-0.617D-01-0.271D+00-0.197D+00 0.436D+00 + Coeff-Com: 0.969D+00 + Coeff: -0.327D-05 0.122D-02-0.133D-01-0.233D-01-0.250D-01-0.319D-01 + Coeff: 0.115D+00 0.102D+00-0.617D-01-0.271D+00-0.197D+00 0.436D+00 + Coeff: 0.969D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.26D-07 MaxDP=3.55D-05 DE=-4.87D-09 OVMax= 1.11D-04 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 7.69D-08 CP: 1.00D+00 1.12D+00 1.07D+00 1.22D+00 1.69D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.04D+00 + CP: 2.66D+00 1.87D+00 1.57D+00 + E= -5223.26023507153 Delta-E= -0.000000002405 Rises=F Damp=F + DIIS: error= 6.70D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.26023507153 IErMin=14 ErrMin= 6.70D-07 + ErrMax= 6.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-10 BMatP= 8.99D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D-03 0.276D-02-0.137D-01-0.249D-01-0.290D-01-0.474D-01 + Coeff-Com: 0.734D-01 0.130D+00 0.268D-01-0.147D+00-0.274D+00 0.700D-02 + Coeff-Com: 0.526D+00 0.771D+00 + Coeff: -0.117D-03 0.276D-02-0.137D-01-0.249D-01-0.290D-01-0.474D-01 + Coeff: 0.734D-01 0.130D+00 0.268D-01-0.147D+00-0.274D+00 0.700D-02 + Coeff: 0.526D+00 0.771D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.77D-08 MaxDP=1.15D-05 DE=-2.40D-09 OVMax= 4.32D-05 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 3.50D-08 CP: 1.00D+00 1.12D+00 1.07D+00 1.22D+00 1.69D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.06D+00 + CP: 2.79D+00 2.02D+00 2.00D+00 1.46D+00 + E= -5223.26023507224 Delta-E= -0.000000000706 Rises=F Damp=F + DIIS: error= 5.24D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.26023507224 IErMin=15 ErrMin= 5.24D-07 + ErrMax= 5.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 3.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.652D-04 0.110D-02-0.251D-02-0.553D-02-0.581D-02-0.148D-01 + Coeff-Com: 0.314D-03 0.360D-01 0.367D-01 0.161D-01-0.892D-01-0.158D+00 + Coeff-Com: -0.587D-01 0.431D+00 0.813D+00 + Coeff: -0.652D-04 0.110D-02-0.251D-02-0.553D-02-0.581D-02-0.148D-01 + Coeff: 0.314D-03 0.360D-01 0.367D-01 0.161D-01-0.892D-01-0.158D+00 + Coeff: -0.587D-01 0.431D+00 0.813D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.92D-08 MaxDP=6.86D-06 DE=-7.06D-10 OVMax= 2.93D-05 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 2.54D-08 CP: 1.00D+00 1.12D+00 1.07D+00 1.22D+00 1.69D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.06D+00 + CP: 2.84D+00 2.08D+00 2.27D+00 1.90D+00 1.47D+00 + E= -5223.26023507261 Delta-E= -0.000000000377 Rises=F Damp=F + DIIS: error= 4.43D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -5223.26023507261 IErMin=16 ErrMin= 4.43D-07 + ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 1.79D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.125D-04-0.598D-03 0.492D-02 0.857D-02 0.970D-02 0.138D-01 + Coeff-Com: -0.342D-01-0.395D-01 0.102D-01 0.809D-01 0.752D-01-0.107D+00 + Coeff-Com: -0.292D+00-0.104D+00 0.528D+00 0.845D+00 + Coeff: 0.125D-04-0.598D-03 0.492D-02 0.857D-02 0.970D-02 0.138D-01 + Coeff: -0.342D-01-0.395D-01 0.102D-01 0.809D-01 0.752D-01-0.107D+00 + Coeff: -0.292D+00-0.104D+00 0.528D+00 0.845D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.86D-08 MaxDP=6.42D-06 DE=-3.77D-10 OVMax= 2.60D-05 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 1.97D-08 CP: 1.00D+00 1.12D+00 1.07D+00 1.22D+00 1.69D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.06D+00 + CP: 2.86D+00 2.11D+00 2.44D+00 2.24D+00 2.19D+00 + CP: 1.67D+00 + E= -5223.26023507291 Delta-E= -0.000000000296 Rises=F Damp=F + DIIS: error= 3.46D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -5223.26023507291 IErMin=17 ErrMin= 3.46D-07 + ErrMax= 3.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-11 BMatP= 1.06D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.484D-04-0.981D-03 0.357D-02 0.733D-02 0.691D-02 0.163D-01 + Coeff-Com: -0.103D-01-0.408D-01-0.264D-01 0.101D-01 0.971D-01 0.833D-01 + Coeff-Com: -0.572D-01-0.364D+00-0.407D+00 0.369D+00 0.131D+01 + Coeff: 0.484D-04-0.981D-03 0.357D-02 0.733D-02 0.691D-02 0.163D-01 + Coeff: -0.103D-01-0.408D-01-0.264D-01 0.101D-01 0.971D-01 0.833D-01 + Coeff: -0.572D-01-0.364D+00-0.407D+00 0.369D+00 0.131D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.20D-08 MaxDP=8.40D-06 DE=-2.96D-10 OVMax= 3.49D-05 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 1.49D-08 CP: 1.00D+00 1.12D+00 1.07D+00 1.22D+00 1.69D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.07D+00 + CP: 2.87D+00 2.12D+00 2.59D+00 2.56D+00 3.00D+00 + CP: 3.00D+00 2.15D+00 + E= -5223.26023507319 Delta-E= -0.000000000280 Rises=F Damp=F + DIIS: error= 2.34D-07 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -5223.26023507319 IErMin=18 ErrMin= 2.34D-07 + ErrMax= 2.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-11 BMatP= 5.97D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.133D-04-0.161D-04-0.209D-02-0.299D-02-0.448D-02-0.211D-02 + Coeff-Com: 0.239D-01 0.106D-01-0.252D-01-0.649D-01-0.120D-01 0.138D+00 + Coeff-Com: 0.209D+00-0.122D+00-0.653D+00-0.452D+00 0.792D+00 0.117D+01 + Coeff: 0.133D-04-0.161D-04-0.209D-02-0.299D-02-0.448D-02-0.211D-02 + Coeff: 0.239D-01 0.106D-01-0.252D-01-0.649D-01-0.120D-01 0.138D+00 + Coeff: 0.209D+00-0.122D+00-0.653D+00-0.452D+00 0.792D+00 0.117D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.45D-08 MaxDP=8.59D-06 DE=-2.80D-10 OVMax= 3.62D-05 + + Cycle 19 Pass 1 IDiag 1: + RMSU= 4.85D-08 CP: 1.00D+00 1.12D+00 1.07D+00 1.22D+00 1.69D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.08D+00 + CP: 2.88D+00 2.13D+00 2.69D+00 2.84D+00 3.00D+00 + CP: 3.00D+00 3.00D+00 2.38D+00 + E= -5223.26023507338 Delta-E= -0.000000000193 Rises=F Damp=F + DIIS: error= 1.16D-07 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -5223.26023507338 IErMin=19 ErrMin= 1.16D-07 + ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 3.20D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.170D-04 0.495D-03-0.309D-02-0.543D-02-0.648D-02-0.939D-02 + Coeff-Com: 0.202D-01 0.284D-01-0.273D-02-0.464D-01-0.604D-01 0.426D-01 + Coeff-Com: 0.156D+00 0.109D+00-0.184D+00-0.451D+00-0.167D+00 0.683D+00 + Coeff-Com: 0.895D+00 + Coeff: -0.170D-04 0.495D-03-0.309D-02-0.543D-02-0.648D-02-0.939D-02 + Coeff: 0.202D-01 0.284D-01-0.273D-02-0.464D-01-0.604D-01 0.426D-01 + Coeff: 0.156D+00 0.109D+00-0.184D+00-0.451D+00-0.167D+00 0.683D+00 + Coeff: 0.895D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.74D-08 MaxDP=4.87D-06 DE=-1.93D-10 OVMax= 2.09D-05 + + Cycle 20 Pass 1 IDiag 1: + RMSU= 1.34D-08 CP: 1.00D+00 1.12D+00 1.07D+00 1.22D+00 1.69D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.08D+00 + CP: 2.88D+00 2.14D+00 2.75D+00 2.98D+00 3.00D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 1.60D+00 + E= -5223.26023507344 Delta-E= -0.000000000062 Rises=F Damp=F + DIIS: error= 5.80D-08 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.26023507344 IErMin=20 ErrMin= 5.80D-08 + ErrMax= 5.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-12 BMatP= 1.29D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.141D-04 0.303D-03-0.125D-02-0.217D-02-0.298D-02-0.486D-02 + Coeff-Com: 0.517D-02 0.147D-01 0.554D-02-0.103D-01-0.334D-01-0.136D-01 + Coeff-Com: 0.347D-01 0.102D+00 0.753D-01-0.140D+00-0.322D+00 0.769D-01 + Coeff-Com: 0.502D+00 0.713D+00 + Coeff: -0.141D-04 0.303D-03-0.125D-02-0.217D-02-0.298D-02-0.486D-02 + Coeff: 0.517D-02 0.147D-01 0.554D-02-0.103D-01-0.334D-01-0.136D-01 + Coeff: 0.347D-01 0.102D+00 0.753D-01-0.140D+00-0.322D+00 0.769D-01 + Coeff: 0.502D+00 0.713D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.32D-08 MaxDP=1.66D-06 DE=-6.18D-11 OVMax= 6.94D-06 + + Cycle 21 Pass 1 IDiag 1: + Restarting incremental Fock formation. + E= -5223.26023507338 Delta-E= 0.000000000064 Rises=F Damp=F + DIIS: error= 4.22D-08 at cycle 21 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -5223.26023507344 IErMin=20 ErrMin= 4.22D-08 + ErrMax= 4.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-12 BMatP= 6.52D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.365D-04 0.484D-03 0.104D-02 0.587D-03 0.120D-02-0.468D-02 + Coeff-Com: -0.278D-02 0.355D-02 0.106D-01 0.553D-02-0.210D-01-0.380D-01 + Coeff-Com: 0.125D-01 0.101D+00 0.884D-01-0.996D-01-0.198D+00-0.730D-01 + Coeff-Com: 0.322D+00 0.890D+00 + Coeff: -0.365D-04 0.484D-03 0.104D-02 0.587D-03 0.120D-02-0.468D-02 + Coeff: -0.278D-02 0.355D-02 0.106D-01 0.553D-02-0.210D-01-0.380D-01 + Coeff: 0.125D-01 0.101D+00 0.884D-01-0.996D-01-0.198D+00-0.730D-01 + Coeff: 0.322D+00 0.890D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.89D-09 MaxDP=8.05D-07 DE= 6.37D-11 OVMax= 2.99D-06 + + SCF Done: E(UPBE1PBE) = -5223.26023507 A.U. after 21 cycles + NFock= 21 Conv=0.69D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7793 S= 0.5145 + = 0.00000000000 + KE= 5.024879188990D+03 PE=-1.955300338248D+04 EE= 5.699872578633D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7793, after 0.7504 + Leave Link 502 at Tue Dec 19 07:53:12 2023, MaxMem= 4718592000 cpu: 4201.4 elap: 117.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24494 LenP2D= 63760. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 07:53:13 2023, MaxMem= 4718592000 cpu: 28.9 elap: 0.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 07:53:13 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 07:53:28 2023, MaxMem= 4718592000 cpu: 521.3 elap: 14.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 8.84057506D-01-2.56500041D+00 2.08992373D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000308789 0.000335607 0.000169018 + 2 6 -0.000396398 0.000113900 -0.000436250 + 3 6 -0.000238027 -0.000279979 0.000222796 + 4 6 0.000131506 0.000208477 -0.000237435 + 5 6 -0.000055692 -0.000030607 -0.000013649 + 6 6 -0.000312736 -0.000383687 0.000271718 + 7 1 0.000001424 -0.000060505 0.000116810 + 8 1 0.000014932 -0.000034094 0.000042429 + 9 6 0.000035261 0.000132559 0.000103055 + 10 1 -0.000031192 -0.000015336 0.000049628 + 11 1 -0.000027173 0.000005571 -0.000055086 + 12 1 -0.000054756 -0.000017818 -0.000013574 + 13 1 0.000073598 0.000122651 -0.000070989 + 14 1 0.000485980 0.000161327 -0.000076416 + 15 53 0.000126754 -0.000058047 0.000116587 + 16 35 0.000000557 0.000133311 0.000131732 + 17 28 -0.000049118 -0.000198812 -0.000121643 + 18 7 0.000131480 -0.000082182 -0.000172658 + 19 6 -0.000077729 -0.000019786 -0.000060439 + 20 6 -0.000031320 -0.000007874 0.000102393 + 21 6 0.000077719 0.000002305 0.000014399 + 22 6 0.000033005 0.000021283 -0.000006738 + 23 6 -0.000064668 0.000027800 0.000055193 + 24 6 -0.000028017 0.000024747 0.000048577 + 25 6 0.000081819 -0.000002243 0.000014144 + 26 6 -0.000066551 -0.000009298 -0.000024150 + 27 6 -0.000026130 -0.000018237 -0.000049448 + 28 6 0.000064597 -0.000018013 0.000080264 + 29 7 -0.000108189 -0.000028256 -0.000152116 + 30 6 0.000025867 -0.000011793 -0.000039856 + 31 1 -0.000006089 0.000011014 -0.000009966 + 32 1 -0.000012642 -0.000012588 0.000004647 + 33 1 0.000010490 -0.000005673 -0.000007996 + 34 1 -0.000007505 0.000016710 0.000008442 + 35 1 0.000004851 -0.000002980 0.000000906 + 36 1 0.000009244 -0.000002957 -0.000011274 + 37 6 0.000024079 0.000003403 0.000003006 + 38 1 -0.000031793 0.000005865 0.000034703 + 39 1 0.000014568 -0.000006410 0.000027276 + 40 1 -0.000008994 0.000010227 -0.000031203 + 41 1 0.000026602 -0.000025523 -0.000001978 + 42 1 -0.000059411 -0.000019906 -0.000030856 + 43 1 0.000011006 0.000015848 0.000005996 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000485980 RMS 0.000120523 + Leave Link 716 at Tue Dec 19 07:53:28 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000510368 RMS 0.000073538 + Search for a local minimum. + Step number 10 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 9 10 + DE= -1.80D-05 DEPred=-1.56D-05 R= 1.15D+00 + TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 8.2861D-01 4.5074D-01 + Trust test= 1.15D+00 RLast= 1.50D-01 DXMaxT set to 4.93D-01 + ITU= 1 1 1 1 1 1 -1 0 1 0 + Eigenvalues --- 0.00061 0.00520 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0.00000 -0.00016 -0.00016 -3.13451 + D106 0.01050 -0.00001 0.00000 0.00020 0.00020 0.01071 + D107 0.00066 0.00001 0.00000 0.00026 0.00026 0.00092 + D108 -3.11686 -0.00001 0.00000 0.00003 0.00003 -3.11683 + D109 3.13904 0.00001 0.00000 -0.00009 -0.00009 3.13895 + D110 0.02152 -0.00001 0.00000 -0.00032 -0.00032 0.02119 + D111 3.01592 0.00003 0.00000 0.00435 0.00435 3.02027 + D112 -0.01945 0.00000 0.00000 -0.00099 -0.00099 -0.02044 + D113 -0.14855 0.00004 0.00000 0.00457 0.00457 -0.14398 + D114 3.09927 0.00002 0.00000 -0.00078 -0.00077 3.09850 + D115 -2.32208 0.00005 0.00000 0.00650 0.00650 -2.31558 + D116 1.92820 0.00006 0.00000 0.00667 0.00667 1.93486 + D117 -0.17987 0.00003 0.00000 0.00633 0.00633 -0.17355 + D118 0.84282 0.00003 0.00000 0.00628 0.00628 0.84910 + D119 -1.19009 0.00004 0.00000 0.00645 0.00645 -1.18364 + D120 2.98503 0.00002 0.00000 0.00611 0.00611 2.99114 + Item Value Threshold Converged? + Maximum Force 0.000510 0.000450 NO + RMS Force 0.000074 0.000300 YES + Maximum Displacement 0.041611 0.001800 NO + RMS Displacement 0.009586 0.001200 NO + Predicted change in Energy=-6.130984D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 07:53:28 2023, MaxMem= 4718592000 cpu: 13.6 elap: 0.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.436673 -0.946680 -2.192000 + 2 6 0 0.935321 -0.715004 -2.315087 + 3 6 0 1.825541 -1.474358 -1.562796 + 4 6 0 1.375191 -2.472590 -0.687353 + 5 6 0 -0.003343 -2.661714 -0.561454 + 6 6 0 -0.913448 -1.905200 -1.301535 + 7 1 0 1.306778 0.048598 -3.001173 + 8 1 0 2.898558 -1.289313 -1.664403 + 9 6 0 2.352582 -3.316828 0.076089 + 10 1 0 1.859730 -3.873128 0.885024 + 11 1 0 2.837880 -4.052938 -0.585472 + 12 1 0 3.153093 -2.702974 0.517567 + 13 1 0 -0.397106 -3.403828 0.138000 + 14 1 0 -1.983782 -2.077777 -1.173247 + 15 53 0 -1.776742 0.146474 -3.357630 + 16 35 0 -2.645096 -1.993704 2.163815 + 17 28 0 -1.432903 -0.231780 1.332393 + 18 7 0 -1.716072 1.393190 0.239137 + 19 6 0 -2.909480 1.866876 -0.154560 + 20 6 0 -2.991063 3.022149 -0.937092 + 21 6 0 -1.826299 3.672531 -1.327014 + 22 6 0 -0.598393 3.160118 -0.925098 + 23 6 0 -0.579896 2.014464 -0.131325 + 24 6 0 0.655743 1.402382 0.397299 + 25 6 0 1.938482 1.860478 0.097221 + 26 6 0 3.026167 1.228322 0.686733 + 27 6 0 2.802522 0.168882 1.559951 + 28 6 0 1.494406 -0.249807 1.816801 + 29 7 0 0.454299 0.361753 1.226751 + 30 6 0 -4.119518 1.101563 0.263112 + 31 1 0 -3.970588 3.394998 -1.240358 + 32 1 0 -1.872820 4.571944 -1.944549 + 33 1 0 0.329170 3.651463 -1.217324 + 34 1 0 2.086081 2.694582 -0.588164 + 35 1 0 4.042816 1.563495 0.470194 + 36 1 0 3.634359 -0.339023 2.050952 + 37 6 0 1.184808 -1.358164 2.765700 + 38 1 0 -4.126417 0.947142 1.352500 + 39 1 0 -4.100738 0.095178 -0.184142 + 40 1 0 -5.042660 1.610694 -0.041512 + 41 1 0 0.471393 -2.064986 2.316128 + 42 1 0 0.685068 -0.957349 3.661781 + 43 1 0 2.093048 -1.890130 3.076138 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396851 0.000000 + 3 C 2.406648 1.391062 0.000000 + 4 C 2.806281 2.435592 1.402028 0.000000 + 5 C 2.405783 2.783163 2.399441 1.397131 0.000000 + 6 C 1.392481 2.421115 2.784949 2.436599 1.395823 + 7 H 2.164477 1.091688 2.158110 3.422693 3.874846 + 8 H 3.394042 2.146513 1.093586 2.162272 3.394261 + 9 C 4.306015 3.807340 2.521589 1.500291 2.527057 + 10 H 4.827592 4.590097 3.427403 2.160707 2.651578 + 11 H 4.790874 4.213443 2.937527 2.155769 3.163643 + 12 H 4.828327 4.110288 2.756773 2.160057 3.336028 + 13 H 3.386449 3.875922 3.399371 2.165513 1.093169 + 14 H 2.170435 3.417911 3.876443 3.416821 2.153464 + 15 I 2.085537 3.030565 4.338775 4.891273 4.341596 + 16 Br 4.994649 5.874949 5.843282 4.951888 3.853854 + 17 Ni 3.731609 4.375627 4.532503 4.121407 3.396304 + 18 N 3.608640 4.242456 4.900288 5.035727 4.473995 + 19 C 4.264040 5.110429 5.963841 6.121539 5.396232 + 20 C 4.883780 5.593002 6.618894 7.022727 6.432252 + 21 C 4.900651 5.277623 6.315220 6.958536 6.635654 + 22 C 4.300813 4.393282 5.268822 5.973186 5.863450 + 23 C 3.610439 3.809816 4.472932 4.925970 4.731180 + 24 C 3.662777 3.452322 3.672333 4.087723 4.227349 + 25 C 4.331516 3.668606 3.726868 4.439406 4.965355 + 26 C 5.000900 4.142352 3.715692 4.279087 5.086087 + 27 C 5.080748 4.391311 3.661458 3.750336 4.515032 + 28 C 4.503908 4.195413 3.609827 3.350487 3.703599 + 29 N 3.767451 3.733016 3.610150 3.541940 3.542382 + 30 C 4.877112 5.958056 6.731496 6.623426 5.637824 + 31 H 5.678411 6.489615 7.576920 7.956868 7.272118 + 32 H 5.707799 5.997898 7.097985 7.858472 7.598269 + 33 H 4.762292 4.542966 5.350936 6.235307 6.355857 + 34 H 4.711196 3.991465 4.289272 5.216788 5.749462 + 35 H 5.783950 4.754563 4.275267 4.974547 5.940378 + 36 H 5.911446 5.146695 4.197616 4.141771 5.045041 + 37 C 5.232333 5.127407 4.377204 3.633423 3.765754 + 38 H 5.455662 6.468007 7.056091 6.791410 5.804032 + 39 H 4.306082 5.528039 6.283703 6.068975 4.952925 + 40 H 5.690332 6.805459 7.681408 7.634076 6.627104 + 41 H 4.732696 4.846219 4.150736 3.162892 2.976901 + 42 H 5.960299 5.987012 5.372539 4.656951 4.605918 + 43 H 5.919702 5.637958 4.665205 3.875364 4.268756 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411085 0.000000 + 8 H 3.878450 2.471988 0.000000 + 9 C 3.815428 4.678604 2.727309 0.000000 + 10 H 4.042808 5.548713 3.775559 1.098522 0.000000 + 11 H 4.381551 5.000248 2.967388 1.102286 1.775238 + 12 H 4.525741 4.833379 2.612320 1.101153 1.782435 + 13 H 2.141204 4.967582 4.310595 2.751761 2.423138 + 14 H 1.091722 4.323260 4.969925 4.679758 4.715119 + 15 I 3.030210 3.105598 5.175609 6.390321 6.883404 + 16 Br 3.874931 6.816554 6.773737 5.575486 5.045889 + 17 Ni 3.163503 5.134614 5.372218 5.042392 4.929604 + 18 N 3.727902 4.630892 5.666930 6.226138 6.398253 + 19 C 4.419079 5.402423 6.780447 7.390080 7.534836 + 20 C 5.359857 5.619063 7.335211 8.352467 8.625262 + 21 C 5.651994 5.074631 6.859884 8.263346 8.684291 + 22 C 5.089048 4.197776 5.707248 7.187591 7.667168 + 23 C 4.104195 3.957297 5.036359 6.088113 6.453564 + 24 C 4.035901 3.715668 4.065225 5.025274 5.433090 + 25 C 4.926495 3.644449 3.734468 5.193883 5.788011 + 26 C 5.412276 4.236590 3.447117 4.635191 5.236859 + 27 C 5.128191 4.801621 3.540059 3.815032 4.205024 + 28 C 4.273419 4.830851 3.894997 3.629485 3.759006 + 29 N 3.660879 4.324364 4.130278 4.296448 4.475068 + 30 C 4.665579 6.419422 7.660613 7.838701 7.802931 + 31 H 6.118982 6.492262 8.325128 9.314726 9.556961 + 32 H 6.579305 5.629118 7.562994 9.174406 9.657001 + 33 H 5.694531 4.137447 5.586851 7.370494 7.961278 + 34 H 5.537515 3.664855 4.205928 6.053867 6.734712 + 35 H 6.303603 4.672387 3.742237 5.179745 5.873229 + 36 H 5.862988 5.576006 3.904909 3.796098 4.122936 + 37 C 4.609157 5.937228 4.750525 3.526197 3.212087 + 38 H 5.050042 7.020075 7.965783 7.860540 7.699837 + 39 H 3.925417 6.097464 7.286847 7.304440 7.240011 + 40 H 5.567724 7.177402 8.608528 8.887288 8.864184 + 41 H 3.876958 5.782628 4.726248 3.181784 2.691637 + 42 H 5.299828 6.767082 5.777367 4.604881 4.194279 + 43 H 5.310675 6.427332 4.845881 3.332135 2.964406 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.771568 0.000000 + 13 H 3.377854 3.638569 0.000000 + 14 H 5.243584 5.444006 2.448533 0.000000 + 15 I 6.827493 6.887654 5.169861 3.124371 0.000000 + 16 Br 6.470089 6.068953 3.338538 3.402996 5.985045 + 17 Ni 6.043099 5.272770 3.544198 3.160602 4.717798 + 18 N 7.146941 6.369054 4.976071 3.756875 3.807192 + 19 C 8.262084 7.621684 5.846190 4.177910 3.808220 + 20 C 9.173716 8.523128 7.012675 5.203809 3.950074 + 21 C 9.054685 8.297222 7.366391 5.754519 4.069267 + 22 C 7.996968 7.108501 6.652524 5.423692 4.048181 + 23 C 6.978597 6.050660 5.428060 4.450049 3.915465 + 24 C 5.957187 4.806784 4.927005 4.641682 4.646911 + 25 C 6.020255 4.740998 5.759301 5.701587 5.355062 + 26 C 5.435592 3.936981 5.785907 6.284059 6.371436 + 27 C 4.735805 3.075227 5.002381 5.952021 6.719580 + 28 C 4.694639 3.233772 4.042776 4.937576 6.134508 + 29 N 5.334333 4.144754 4.011218 4.201849 5.102983 + 30 C 8.700251 8.211584 5.845558 4.090562 4.417077 + 31 H 10.112164 9.540566 7.803440 5.822643 4.455189 + 32 H 9.921007 9.178576 8.374227 6.695223 4.646591 + 33 H 8.127155 7.166816 7.220907 6.178663 4.615269 + 34 H 6.789274 5.612020 6.624510 6.299327 5.392976 + 35 H 5.840429 4.358510 6.670649 7.230466 7.108265 + 36 H 4.623664 2.858523 5.413421 6.706880 7.666060 + 37 C 4.607038 3.276700 3.686733 5.106183 6.966340 + 38 H 8.789651 8.186068 5.857790 4.485578 5.324224 + 39 H 8.093971 7.806415 5.105263 3.190857 3.933779 + 40 H 9.719852 9.278505 6.838042 4.923654 4.879221 + 41 H 4.239280 3.291407 2.700191 4.266589 6.491240 + 42 H 5.679474 4.361701 4.424182 5.635211 7.520044 + 43 H 4.317395 2.886295 4.138213 5.891776 7.779229 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.294569 0.000000 + 18 N 4.004812 1.978869 0.000000 + 19 C 4.510969 2.965749 1.342981 0.000000 + 20 C 5.907123 4.262215 2.379627 1.397737 0.000000 + 21 C 6.705411 4.740343 2.767739 2.410046 1.389860 + 22 C 6.347618 4.159044 2.393049 2.758138 2.396674 + 23 C 5.059460 2.813487 1.346893 2.334370 2.734669 + 24 C 5.054653 2.811997 2.377101 3.637460 4.207545 + 25 C 6.335196 4.155650 3.687040 4.854500 5.169110 + 26 C 6.687783 4.736251 4.766167 6.028882 6.485497 + 27 C 5.892195 4.260415 4.864275 6.200782 6.924014 + 28 C 4.505227 2.967173 3.936450 5.268854 6.197504 + 29 N 4.004062 1.981154 2.598029 3.935533 4.861115 + 30 C 3.920111 3.184189 2.421192 1.491424 2.530326 + 31 H 6.510255 5.119805 3.358419 2.154081 1.091080 + 32 H 7.783495 5.831607 3.859732 3.405307 2.160393 + 33 H 7.221237 4.968454 3.376994 3.847475 3.390945 + 34 H 7.206764 4.963405 4.102977 5.082198 5.099651 + 35 H 7.762099 5.826655 5.766037 6.986900 7.320080 + 36 H 6.494787 5.119079 5.908498 7.249283 8.007627 + 37 C 3.928656 3.189910 4.729543 5.974278 7.094767 + 38 H 3.391330 2.940285 2.692266 2.144313 3.291947 + 39 H 3.463412 3.086118 2.747841 2.135155 3.219545 + 40 H 4.858339 4.279330 3.345483 2.151480 2.646379 + 41 H 3.121023 2.820413 4.588887 5.744053 6.960675 + 42 H 3.795776 3.230836 4.796353 5.954954 7.106333 + 43 H 4.826289 4.268853 5.773921 7.041150 8.129249 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389913 0.000000 + 23 C 2.394239 1.393894 0.000000 + 24 C 3.779864 2.532040 1.476784 0.000000 + 25 C 4.414245 3.028190 2.533411 1.394746 0.000000 + 26 C 5.794460 4.412173 3.780334 2.394363 1.389318 + 27 C 6.483526 5.166157 4.208009 2.735313 2.397423 + 28 C 6.024567 4.850300 3.636599 2.334111 2.758163 + 29 N 4.762782 3.683675 2.376002 1.345912 2.392658 + 30 C 3.794369 4.248272 3.676669 4.786608 6.107604 + 31 H 2.163911 3.395034 3.825261 5.296733 6.249878 + 32 H 1.091997 2.157938 3.391185 4.682308 5.103617 + 33 H 2.158361 1.089582 2.164615 2.787835 2.743272 + 34 H 4.099878 2.745296 2.789031 2.164898 1.089619 + 35 H 6.490339 5.102633 4.683446 3.391686 2.157668 + 36 H 7.571130 6.246363 5.297280 3.826122 3.395713 + 37 C 7.150173 6.100547 4.783467 3.675575 4.248348 + 38 H 4.460727 4.746753 3.989828 4.897827 6.260424 + 39 H 4.390522 4.712674 4.010334 4.966988 6.298224 + 40 H 4.030963 4.788835 4.481892 5.719068 6.986986 + 41 H 7.174328 6.241130 4.872079 3.967182 4.741852 + 42 H 7.254711 6.296052 4.981914 4.028155 4.713521 + 43 H 8.105075 6.982747 5.716495 4.481368 4.792171 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391021 0.000000 + 28 C 2.410023 1.397297 0.000000 + 29 N 2.767140 2.379574 1.343127 0.000000 + 30 C 7.159352 7.103965 5.979657 4.732411 0.000000 + 31 H 7.573819 8.007782 7.245481 5.904813 2.746351 + 32 H 6.488723 7.316235 6.981064 5.761800 4.686679 + 33 H 4.095222 5.095007 5.077756 4.100165 5.337087 + 34 H 2.158482 3.392174 3.847515 3.376199 6.463114 + 35 H 1.092157 2.161214 3.405262 3.859277 8.178017 + 36 H 2.165077 1.091331 2.154573 3.359044 8.086672 + 37 C 3.795078 2.530355 1.491548 2.420769 6.359959 + 38 H 7.189002 6.975594 5.765580 4.619680 1.100299 + 39 H 7.268783 7.120554 5.952179 4.775986 1.101453 + 40 H 8.110642 8.135747 7.046135 5.777966 1.097361 + 41 H 4.475229 3.316041 2.142605 2.660094 5.942926 + 42 H 4.371363 3.188996 2.135320 2.778967 6.234910 + 43 H 4.037909 2.653622 2.152896 3.343159 7.447101 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506335 0.000000 + 33 H 4.307461 2.494975 0.000000 + 34 H 6.131817 4.586629 2.097189 0.000000 + 35 H 8.396132 7.062330 4.582412 2.495655 0.000000 + 36 H 9.089051 8.391105 6.126164 4.308695 2.507031 + 37 C 8.075838 8.167112 6.457009 5.337177 4.687606 + 38 H 3.569201 5.393368 5.811161 6.739054 8.239825 + 39 H 3.467181 5.301329 5.773968 6.722862 8.300698 + 40 H 2.402147 4.736922 5.865477 7.231361 9.099997 + 41 H 7.886141 8.227852 6.721853 5.804793 5.415571 + 42 H 8.040461 8.279300 6.721122 5.775939 5.274027 + 43 H 9.128658 9.093614 7.228716 5.869135 4.745531 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747693 0.000000 + 38 H 7.897575 5.959923 0.000000 + 39 H 8.063244 6.225012 1.757205 0.000000 + 40 H 9.136217 7.448216 1.795292 1.790069 0.000000 + 41 H 3.612979 1.100306 5.580444 5.641103 7.033767 + 42 H 3.416931 1.101523 5.666590 6.229195 7.288078 + 43 H 2.415074 1.097388 7.050020 7.275566 8.537789 + 41 42 43 + 41 H 0.000000 + 42 H 1.755932 0.000000 + 43 H 1.799432 1.787587 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.02D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.909265 -1.211838 -1.448414 + 2 6 0 0.527032 -2.481224 -1.008247 + 3 6 0 -0.792974 -2.889897 -1.168320 + 4 6 0 -1.747659 -2.056627 -1.768254 + 5 6 0 -1.344582 -0.781022 -2.171162 + 6 6 0 -0.026810 -0.348996 -2.012569 + 7 1 0 1.258411 -3.150153 -0.550644 + 8 1 0 -1.085974 -3.885290 -0.822957 + 9 6 0 -3.153842 -2.534880 -1.979906 + 10 1 0 -3.829323 -1.704961 -2.228320 + 11 1 0 -3.202240 -3.261551 -2.807337 + 12 1 0 -3.544297 -3.040807 -1.083178 + 13 1 0 -2.066496 -0.086557 -2.608857 + 14 1 0 0.250444 0.656493 -2.335027 + 15 53 0 2.898119 -0.611442 -1.265516 + 16 35 0 -1.993162 2.825633 -0.978028 + 17 28 0 -1.035559 1.328045 0.472929 + 18 7 0 0.698067 1.023002 1.377036 + 19 6 0 1.736325 1.874833 1.374789 + 20 6 0 2.921687 1.550195 2.040517 + 21 6 0 3.032163 0.327312 2.691719 + 22 6 0 1.954435 -0.550136 2.670659 + 23 6 0 0.791983 -0.164887 2.004905 + 24 6 0 -0.433833 -0.986742 1.951785 + 25 6 0 -0.534239 -2.266604 2.496937 + 26 6 0 -1.753122 -2.928989 2.420963 + 27 6 0 -2.832145 -2.294810 1.813950 + 28 6 0 -2.668924 -1.014037 1.279703 + 29 7 0 -1.479761 -0.393308 1.347342 + 30 6 0 1.569294 3.153080 0.624768 + 31 1 0 3.751012 2.259152 2.033116 + 32 1 0 3.954124 0.055676 3.210042 + 33 1 0 2.015720 -1.514728 3.173646 + 34 1 0 0.325847 -2.739862 2.969746 + 35 1 0 -1.862322 -3.932647 2.837560 + 36 1 0 -3.806812 -2.781761 1.751453 + 37 6 0 -3.792612 -0.267253 0.643814 + 38 1 0 0.661095 3.681208 0.951746 + 39 1 0 1.427296 2.944096 -0.447315 + 40 1 0 2.440265 3.809042 0.748556 + 41 1 0 -3.477342 0.160157 -0.319824 + 42 1 0 -4.077632 0.590673 1.273163 + 43 1 0 -4.672524 -0.906881 0.499276 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1757748 0.1330648 0.1186048 + Leave Link 202 at Tue Dec 19 07:53:28 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3605.2033409637 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0722417609 Hartrees. + Nuclear repulsion after empirical dispersion term = 3605.1310992028 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 07:53:28 2023, MaxMem= 4718592000 cpu: 0.8 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24494 LenP2D= 63762. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 07:53:29 2023, MaxMem= 4718592000 cpu: 22.8 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 07:53:29 2023, MaxMem= 4718592000 cpu: 2.1 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999995 -0.001135 0.000948 0.002882 Ang= -0.37 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7793 S= 0.5145 + Generating alternative initial guess. + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -5223.54990374382 + Leave Link 401 at Tue Dec 19 07:53:31 2023, MaxMem= 4718592000 cpu: 52.3 elap: 1.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.26006753037 + DIIS: error= 6.37D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.26006753037 IErMin= 1 ErrMin= 6.37D-04 + ErrMax= 6.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-04 BMatP= 5.08D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.37D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.471 Goal= None Shift= 0.000 + Gap= 0.444 Goal= None Shift= 0.000 + RMSDP=3.37D-05 MaxDP=1.15D-03 OVMax= 2.12D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.37D-05 CP: 1.00D+00 + E= -5223.26023908808 Delta-E= -0.000171557705 Rises=F Damp=F + DIIS: error= 5.25D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.26023908808 IErMin= 2 ErrMin= 5.25D-05 + ErrMax= 5.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-06 BMatP= 5.08D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.587D-01 0.106D+01 + Coeff: -0.587D-01 0.106D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.29D-06 MaxDP=3.10D-04 DE=-1.72D-04 OVMax= 6.44D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.92D-06 CP: 1.00D+00 1.06D+00 + E= -5223.26023988179 Delta-E= -0.000000793718 Rises=F Damp=F + DIIS: error= 4.59D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -5223.26023988179 IErMin= 3 ErrMin= 4.59D-05 + ErrMax= 4.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-06 BMatP= 6.10D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.410D-01 0.623D+00 0.418D+00 + Coeff: -0.410D-01 0.623D+00 0.418D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.73D-06 MaxDP=2.47D-04 DE=-7.94D-07 OVMax= 5.17D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.25D-06 CP: 1.00D+00 1.08D+00 5.04D-01 + E= -5223.26024158995 Delta-E= -0.000001708158 Rises=F Damp=F + DIIS: error= 3.48D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.26024158995 IErMin= 4 ErrMin= 3.48D-05 + ErrMax= 3.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-06 BMatP= 6.10D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.239D-01 0.343D+00 0.323D+00 0.358D+00 + Coeff: -0.239D-01 0.343D+00 0.323D+00 0.358D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.24D-06 MaxDP=1.15D-04 DE=-1.71D-06 OVMax= 4.03D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.10D-06 CP: 1.00D+00 1.08D+00 5.48D-01 7.74D-01 + E= -5223.26024181844 Delta-E= -0.000000228483 Rises=F Damp=F + DIIS: error= 2.45D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.26024181844 IErMin= 5 ErrMin= 2.45D-05 + ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 2.45D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.567D-02 0.644D-01 0.147D+00 0.368D+00 0.426D+00 + Coeff: -0.567D-02 0.644D-01 0.147D+00 0.368D+00 0.426D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.40D-07 MaxDP=6.51D-05 DE=-2.28D-07 OVMax= 2.13D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 6.80D-07 CP: 1.00D+00 1.08D+00 6.08D-01 8.17D-01 7.01D-01 + E= -5223.26024197068 Delta-E= -0.000000152246 Rises=F Damp=F + DIIS: error= 7.45D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26024197068 IErMin= 6 ErrMin= 7.45D-06 + ErrMax= 7.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 1.08D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D-02-0.318D-01 0.373D-01 0.189D+00 0.315D+00 0.490D+00 + Coeff: 0.126D-02-0.318D-01 0.373D-01 0.189D+00 0.315D+00 0.490D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.71D-07 MaxDP=4.77D-05 DE=-1.52D-07 OVMax= 1.75D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.86D-07 CP: 1.00D+00 1.08D+00 6.12D-01 9.15D-01 8.19D-01 + CP: 8.76D-01 + E= -5223.26024203061 Delta-E= -0.000000059934 Rises=F Damp=F + DIIS: error= 6.76D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26024203061 IErMin= 7 ErrMin= 6.76D-06 + ErrMax= 6.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-08 BMatP= 1.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.168D-02-0.271D-01-0.938D-02 0.161D-01 0.533D-01 0.200D+00 + Coeff-Com: 0.766D+00 + Coeff: 0.168D-02-0.271D-01-0.938D-02 0.161D-01 0.533D-01 0.200D+00 + Coeff: 0.766D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.06D-07 MaxDP=5.42D-05 DE=-5.99D-08 OVMax= 2.24D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.35D-07 CP: 1.00D+00 1.08D+00 6.23D-01 9.66D-01 9.32D-01 + CP: 1.21D+00 1.41D+00 + E= -5223.26024207472 Delta-E= -0.000000044103 Rises=F Damp=F + DIIS: error= 6.05D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.26024207472 IErMin= 8 ErrMin= 6.05D-06 + ErrMax= 6.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 2.51D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.467D-05 0.133D-01-0.474D-01-0.196D+00-0.305D+00-0.382D+00 + Coeff-Com: 0.614D+00 0.130D+01 + Coeff: 0.467D-05 0.133D-01-0.474D-01-0.196D+00-0.305D+00-0.382D+00 + Coeff: 0.614D+00 0.130D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.03D-07 MaxDP=1.30D-04 DE=-4.41D-08 OVMax= 5.43D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.13D-07 CP: 1.00D+00 1.08D+00 6.45D-01 1.07D+00 1.17D+00 + CP: 1.89D+00 2.99D+00 1.94D+00 + E= -5223.26024215768 Delta-E= -0.000000082966 Rises=F Damp=F + DIIS: error= 4.44D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26024215768 IErMin= 9 ErrMin= 4.44D-06 + ErrMax= 4.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 1.92D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.129D-02 0.318D-01-0.329D-01-0.169D+00-0.285D+00-0.439D+00 + Coeff-Com: -0.957D-01 0.984D+00 0.101D+01 + Coeff: -0.129D-02 0.318D-01-0.329D-01-0.169D+00-0.285D+00-0.439D+00 + Coeff: -0.957D-01 0.984D+00 0.101D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.53D-07 MaxDP=1.39D-04 DE=-8.30D-08 OVMax= 5.90D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 6.26D-07 CP: 1.00D+00 1.08D+00 6.59D-01 1.17D+00 1.40D+00 + CP: 2.62D+00 3.00D+00 3.00D+00 1.63D+00 + E= -5223.26024221468 Delta-E= -0.000000056993 Rises=F Damp=F + DIIS: error= 2.51D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26024221468 IErMin=10 ErrMin= 2.51D-06 + ErrMax= 2.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-09 BMatP= 1.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.840D-03 0.144D-01-0.146D-02-0.203D-01-0.404D-01-0.989D-01 + Coeff-Com: -0.368D+00-0.328D-01 0.670D+00 0.878D+00 + Coeff: -0.840D-03 0.144D-01-0.146D-02-0.203D-01-0.404D-01-0.989D-01 + Coeff: -0.368D+00-0.328D-01 0.670D+00 0.878D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.77D-07 MaxDP=9.89D-05 DE=-5.70D-08 OVMax= 4.28D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.04D-07 CP: 1.00D+00 1.08D+00 6.67D-01 1.22D+00 1.58D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 2.57D+00 1.76D+00 + E= -5223.26024223622 Delta-E= -0.000000021540 Rises=F Damp=F + DIIS: error= 1.20D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26024223622 IErMin=11 ErrMin= 1.20D-06 + ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-09 BMatP= 4.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.715D-04-0.200D-02 0.887D-02 0.448D-01 0.629D-01 0.992D-01 + Coeff-Com: -0.170D+00-0.357D+00 0.363D-01 0.506D+00 0.771D+00 + Coeff: -0.715D-04-0.200D-02 0.887D-02 0.448D-01 0.629D-01 0.992D-01 + Coeff: -0.170D+00-0.357D+00 0.363D-01 0.506D+00 0.771D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=4.35D-05 DE=-2.15D-08 OVMax= 1.93D-04 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 1.47D-07 CP: 1.00D+00 1.08D+00 6.69D-01 1.24D+00 1.62D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.09D+00 + CP: 1.54D+00 + E= -5223.26024224122 Delta-E= -0.000000004999 Rises=F Damp=F + DIIS: error= 6.96D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.26024224122 IErMin=12 ErrMin= 6.96D-07 + ErrMax= 6.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-10 BMatP= 1.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-03-0.651D-02 0.642D-02 0.367D-01 0.554D-01 0.104D+00 + Coeff-Com: 0.261D-01-0.223D+00-0.233D+00-0.212D-02 0.515D+00 0.721D+00 + Coeff: 0.253D-03-0.651D-02 0.642D-02 0.367D-01 0.554D-01 0.104D+00 + Coeff: 0.261D-01-0.223D+00-0.233D+00-0.212D-02 0.515D+00 0.721D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.66D-07 MaxDP=2.15D-05 DE=-5.00D-09 OVMax= 9.86D-05 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 8.60D-08 CP: 1.00D+00 1.08D+00 6.71D-01 1.24D+00 1.65D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.25D+00 + CP: 1.89D+00 1.43D+00 + E= -5223.26024224289 Delta-E= -0.000000001677 Rises=F Damp=F + DIIS: error= 4.92D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.26024224289 IErMin=13 ErrMin= 4.92D-07 + ErrMax= 4.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 7.80D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-03-0.139D-02-0.163D-02-0.538D-02-0.808D-02-0.682D-02 + Coeff-Com: 0.667D-01 0.673D-01-0.828D-01-0.188D+00-0.108D+00 0.261D+00 + Coeff-Com: 0.101D+01 + Coeff: 0.113D-03-0.139D-02-0.163D-02-0.538D-02-0.808D-02-0.682D-02 + Coeff: 0.667D-01 0.673D-01-0.828D-01-0.188D+00-0.108D+00 0.261D+00 + Coeff: 0.101D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.04D-07 MaxDP=1.07D-05 DE=-1.68D-09 OVMax= 5.20D-05 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 4.29D-08 CP: 1.00D+00 1.08D+00 6.70D-01 1.24D+00 1.66D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.32D+00 + CP: 2.06D+00 1.75D+00 1.66D+00 + E= -5223.26024224358 Delta-E= -0.000000000691 Rises=F Damp=F + DIIS: error= 3.65D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.26024224358 IErMin=14 ErrMin= 3.65D-07 + ErrMax= 3.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 2.18D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.294D-04 0.178D-02-0.385D-02-0.183D-01-0.288D-01-0.482D-01 + Coeff-Com: 0.271D-01 0.137D+00 0.470D-01-0.116D+00-0.270D+00-0.117D+00 + Coeff-Com: 0.631D+00 0.758D+00 + Coeff: -0.294D-04 0.178D-02-0.385D-02-0.183D-01-0.288D-01-0.482D-01 + Coeff: 0.271D-01 0.137D+00 0.470D-01-0.116D+00-0.270D+00-0.117D+00 + Coeff: 0.631D+00 0.758D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.94D-08 MaxDP=6.47D-06 DE=-6.91D-10 OVMax= 2.55D-05 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 2.35D-08 CP: 1.00D+00 1.08D+00 6.71D-01 1.24D+00 1.67D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.35D+00 + CP: 2.15D+00 1.90D+00 2.09D+00 1.50D+00 + E= -5223.26024224387 Delta-E= -0.000000000287 Rises=F Damp=F + DIIS: error= 2.97D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.26024224387 IErMin=15 ErrMin= 2.97D-07 + ErrMax= 2.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-11 BMatP= 1.33D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.601D-04 0.150D-02-0.140D-02-0.664D-02-0.122D-01-0.203D-01 + Coeff-Com: -0.113D-01 0.432D-01 0.547D-01 0.132D-01-0.102D+00-0.167D+00 + Coeff-Com: -0.575D-01 0.416D+00 0.849D+00 + Coeff: -0.601D-04 0.150D-02-0.140D-02-0.664D-02-0.122D-01-0.203D-01 + Coeff: -0.113D-01 0.432D-01 0.547D-01 0.132D-01-0.102D+00-0.167D+00 + Coeff: -0.575D-01 0.416D+00 0.849D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.92D-08 MaxDP=4.76D-06 DE=-2.87D-10 OVMax= 1.79D-05 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 1.55D-08 CP: 1.00D+00 1.08D+00 6.71D-01 1.24D+00 1.67D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.36D+00 + CP: 2.19D+00 1.99D+00 2.32D+00 1.99D+00 1.50D+00 + E= -5223.26024224403 Delta-E= -0.000000000164 Rises=F Damp=F + DIIS: error= 2.44D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -5223.26024224403 IErMin=16 ErrMin= 2.44D-07 + ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-11 BMatP= 6.67D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-04-0.261D-03 0.140D-02 0.658D-02 0.102D-01 0.163D-01 + Coeff-Com: -0.233D-01-0.566D-01 0.545D-02 0.800D-01 0.102D+00-0.245D-01 + Coeff-Com: -0.391D+00-0.221D+00 0.405D+00 0.109D+01 + Coeff: -0.126D-04-0.261D-03 0.140D-02 0.658D-02 0.102D-01 0.163D-01 + Coeff: -0.233D-01-0.566D-01 0.545D-02 0.800D-01 0.102D+00-0.245D-01 + Coeff: -0.391D+00-0.221D+00 0.405D+00 0.109D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.72D-08 MaxDP=4.72D-06 DE=-1.64D-10 OVMax= 1.84D-05 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 1.38D-08 CP: 1.00D+00 1.08D+00 6.70D-01 1.24D+00 1.67D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.37D+00 + CP: 2.22D+00 2.05D+00 2.48D+00 2.42D+00 2.30D+00 + CP: 1.92D+00 + E= -5223.26024224415 Delta-E= -0.000000000115 Rises=F Damp=F + DIIS: error= 1.75D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -5223.26024224415 IErMin=17 ErrMin= 1.75D-07 + ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 3.51D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.337D-04-0.119D-02 0.179D-02 0.842D-02 0.148D-01 0.238D-01 + Coeff-Com: -0.772D-02-0.670D-01-0.321D-01 0.479D-01 0.136D+00 0.902D-01 + Coeff-Com: -0.218D+00-0.413D+00-0.301D+00 0.700D+00 0.102D+01 + Coeff: 0.337D-04-0.119D-02 0.179D-02 0.842D-02 0.148D-01 0.238D-01 + Coeff: -0.772D-02-0.670D-01-0.321D-01 0.479D-01 0.136D+00 0.902D-01 + Coeff: -0.218D+00-0.413D+00-0.301D+00 0.700D+00 0.102D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.59D-08 MaxDP=4.64D-06 DE=-1.15D-10 OVMax= 1.89D-05 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 9.40D-09 CP: 1.00D+00 1.08D+00 6.70D-01 1.24D+00 1.67D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.37D+00 + CP: 2.23D+00 2.08D+00 2.59D+00 2.76D+00 3.00D+00 + CP: 3.00D+00 1.83D+00 + E= -5223.26024224422 Delta-E= -0.000000000069 Rises=F Damp=F + DIIS: error= 1.23D-07 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -5223.26024224422 IErMin=18 ErrMin= 1.23D-07 + ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 2.21D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.246D-04-0.413D-03-0.134D-04-0.104D-03 0.758D-03 0.653D-03 + Coeff-Com: 0.109D-01 0.379D-02-0.187D-01-0.282D-01-0.638D-03 0.594D-01 + Coeff-Com: 0.146D+00-0.602D-01-0.395D+00-0.380D+00 0.484D+00 0.118D+01 + Coeff: 0.246D-04-0.413D-03-0.134D-04-0.104D-03 0.758D-03 0.653D-03 + Coeff: 0.109D-01 0.379D-02-0.187D-01-0.282D-01-0.638D-03 0.594D-01 + Coeff: 0.146D+00-0.602D-01-0.395D+00-0.380D+00 0.484D+00 0.118D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.38D-08 MaxDP=4.42D-06 DE=-6.91D-11 OVMax= 1.84D-05 + + Cycle 19 Pass 1 IDiag 1: + RMSU= 2.07D-08 CP: 1.00D+00 1.08D+00 6.70D-01 1.24D+00 1.67D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.38D+00 + CP: 2.24D+00 2.11D+00 2.66D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 3.00D+00 2.69D+00 + E= -5223.26024224429 Delta-E= -0.000000000067 Rises=F Damp=F + DIIS: error= 6.29D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -5223.26024224429 IErMin=19 ErrMin= 6.29D-08 + ErrMax= 6.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-12 BMatP= 1.03D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.313D-05 0.410D-03-0.100D-02-0.478D-02-0.788D-02-0.130D-01 + Coeff-Com: 0.104D-01 0.406D-01 0.689D-02-0.451D-01-0.768D-01-0.119D-01 + Coeff-Com: 0.209D+00 0.190D+00-0.703D-01-0.626D+00-0.280D+00 0.722D+00 + Coeff-Com: 0.957D+00 + Coeff: -0.313D-05 0.410D-03-0.100D-02-0.478D-02-0.788D-02-0.130D-01 + Coeff: 0.104D-01 0.406D-01 0.689D-02-0.451D-01-0.768D-01-0.119D-01 + Coeff: 0.209D+00 0.190D+00-0.703D-01-0.626D+00-0.280D+00 0.722D+00 + Coeff: 0.957D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.48D-08 MaxDP=3.24D-06 DE=-6.73D-11 OVMax= 1.36D-05 + + Cycle 20 Pass 1 IDiag 1: + RMSU= 1.77D-08 CP: 1.00D+00 1.08D+00 6.70D-01 1.24D+00 1.67D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.38D+00 + CP: 2.25D+00 2.13D+00 2.69D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 1.68D+00 + E= -5223.26024224430 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 2.55D-08 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.26024224430 IErMin=20 ErrMin= 2.55D-08 + ErrMax= 2.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 4.70D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.898D-05 0.371D-03-0.577D-03-0.291D-02-0.488D-02-0.831D-02 + Coeff-Com: 0.280D-02 0.240D-01 0.102D-01-0.194D-01-0.476D-01-0.257D-01 + Coeff-Com: 0.819D-01 0.135D+00 0.841D-01-0.269D+00-0.324D+00 0.846D-01 + Coeff-Com: 0.585D+00 0.694D+00 + Coeff: -0.898D-05 0.371D-03-0.577D-03-0.291D-02-0.488D-02-0.831D-02 + Coeff: 0.280D-02 0.240D-01 0.102D-01-0.194D-01-0.476D-01-0.257D-01 + Coeff: 0.819D-01 0.135D+00 0.841D-01-0.269D+00-0.324D+00 0.846D-01 + Coeff: 0.585D+00 0.694D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.10D-09 MaxDP=1.21D-06 DE=-9.09D-12 OVMax= 5.07D-06 + + Cycle 21 Pass 1 IDiag 1: + Restarting incremental Fock formation. + E= -5223.26024224430 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.55D-08 at cycle 21 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.26024224430 IErMin=20 ErrMin= 1.55D-08 + ErrMax= 1.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-13 BMatP= 1.87D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.947D-05 0.983D-04 0.281D-03 0.720D-03 0.658D-03-0.171D-02 + Coeff-Com: -0.290D-02 0.140D-02 0.530D-02 0.468D-02-0.575D-02-0.310D-01 + Coeff-Com: -0.214D-02 0.582D-01 0.706D-01-0.470D-01-0.181D+00-0.375D-01 + Coeff-Com: 0.289D+00 0.878D+00 + Coeff: -0.947D-05 0.983D-04 0.281D-03 0.720D-03 0.658D-03-0.171D-02 + Coeff: -0.290D-02 0.140D-02 0.530D-02 0.468D-02-0.575D-02-0.310D-01 + Coeff: -0.214D-02 0.582D-01 0.706D-01-0.470D-01-0.181D+00-0.375D-01 + Coeff: 0.289D+00 0.878D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.86D-09 MaxDP=4.97D-07 DE=-1.82D-12 OVMax= 2.13D-06 + + SCF Done: E(UPBE1PBE) = -5223.26024224 A.U. after 21 cycles + NFock= 21 Conv=0.39D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7793 S= 0.5145 + = 0.00000000000 + KE= 5.024879058298D+03 PE=-1.955328039165D+04 EE= 5.700009991904D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7793, after 0.7504 + Leave Link 502 at Tue Dec 19 07:55:28 2023, MaxMem= 4718592000 cpu: 4174.7 elap: 116.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24494 LenP2D= 63762. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 07:55:28 2023, MaxMem= 4718592000 cpu: 28.8 elap: 0.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 07:55:28 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 07:55:43 2023, MaxMem= 4718592000 cpu: 526.9 elap: 14.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 8.60027948D-01-2.58488539D+00 2.08604377D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000417123 0.000325532 -0.000056390 + 2 6 -0.000495360 0.000145057 -0.000423367 + 3 6 -0.000268291 -0.000410865 0.000279815 + 4 6 0.000267242 0.000358228 -0.000115473 + 5 6 -0.000265658 -0.000004918 -0.000090569 + 6 6 -0.000454764 -0.000441557 0.000387810 + 7 1 0.000010342 -0.000085697 0.000130159 + 8 1 0.000030569 -0.000014357 0.000044428 + 9 6 0.000026804 0.000115096 0.000181933 + 10 1 -0.000035439 -0.000025535 -0.000009242 + 11 1 0.000000855 -0.000044070 -0.000076883 + 12 1 -0.000087018 -0.000032978 -0.000054348 + 13 1 0.000137454 0.000139549 -0.000068127 + 14 1 0.000612380 0.000148488 -0.000080990 + 15 53 0.000107715 -0.000039171 0.000116997 + 16 35 -0.000000866 0.000056606 0.000109703 + 17 28 0.000019568 -0.000061345 -0.000301920 + 18 7 0.000102229 -0.000085672 0.000088540 + 19 6 -0.000116403 0.000062372 -0.000124263 + 20 6 -0.000037108 -0.000058140 0.000099017 + 21 6 0.000124118 -0.000011692 -0.000007643 + 22 6 0.000008148 0.000056317 -0.000012417 + 23 6 -0.000036242 -0.000034064 -0.000005061 + 24 6 -0.000061833 0.000016395 0.000021876 + 25 6 0.000077464 -0.000023708 -0.000005994 + 26 6 -0.000069610 0.000031263 -0.000028561 + 27 6 -0.000037572 -0.000014141 -0.000026018 + 28 6 0.000128065 -0.000025811 0.000025740 + 29 7 -0.000114169 -0.000002224 0.000076233 + 30 6 0.000032128 -0.000012611 -0.000029546 + 31 1 -0.000007169 0.000004803 -0.000011397 + 32 1 -0.000021394 -0.000010211 0.000012232 + 33 1 0.000011929 -0.000008034 -0.000007398 + 34 1 -0.000005224 0.000022390 0.000016480 + 35 1 0.000007957 -0.000008746 -0.000002920 + 36 1 0.000005886 -0.000003468 -0.000012486 + 37 6 0.000045446 0.000008083 -0.000001518 + 38 1 -0.000023257 -0.000006330 0.000034343 + 39 1 0.000004784 -0.000009242 0.000023639 + 40 1 -0.000008766 0.000015755 -0.000036940 + 41 1 0.000008448 -0.000026868 -0.000017451 + 42 1 -0.000061291 -0.000011502 -0.000032384 + 43 1 0.000020780 0.000007026 -0.000009637 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000612380 RMS 0.000145753 + Leave Link 716 at Tue Dec 19 07:55:43 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000633249 RMS 0.000078394 + Search for a local minimum. + Step number 11 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 9 10 11 + DE= -7.17D-06 DEPred=-6.13D-06 R= 1.17D+00 + TightC=F SS= 1.41D+00 RLast= 4.25D-02 DXNew= 8.2861D-01 1.2741D-01 + Trust test= 1.17D+00 RLast= 4.25D-02 DXMaxT set to 4.93D-01 + ITU= 1 1 1 1 1 1 1 -1 0 1 0 + Eigenvalues --- 0.00052 0.00389 0.00876 0.00883 0.01069 + Eigenvalues --- 0.01572 0.01616 0.01695 0.01733 0.01802 + Eigenvalues --- 0.01956 0.02020 0.02032 0.02062 0.02079 + Eigenvalues --- 0.02102 0.02116 0.02136 0.02158 0.02165 + Eigenvalues --- 0.02173 0.02185 0.02193 0.02200 0.02204 + Eigenvalues --- 0.02221 0.02223 0.02268 0.02320 0.02364 + Eigenvalues --- 0.02586 0.03282 0.04854 0.06558 0.07155 + Eigenvalues --- 0.07168 0.07181 0.07231 0.07497 0.07542 + Eigenvalues --- 0.09522 0.11544 0.12244 0.13518 0.14009 + Eigenvalues --- 0.14713 0.15112 0.15915 0.15991 0.15997 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 + Eigenvalues --- 0.16003 0.16005 0.16012 0.16039 0.16047 + Eigenvalues --- 0.16300 0.17703 0.20633 0.21414 0.22065 + Eigenvalues --- 0.22118 0.22180 0.23193 0.23534 0.23789 + Eigenvalues --- 0.24319 0.24886 0.24901 0.24956 0.25022 + Eigenvalues --- 0.25364 0.26013 0.32432 0.33255 0.33268 + Eigenvalues --- 0.33326 0.33369 0.33460 0.33538 0.33542 + Eigenvalues --- 0.33663 0.33731 0.33855 0.33883 0.33962 + Eigenvalues --- 0.34179 0.34564 0.34567 0.34686 0.34737 + Eigenvalues --- 0.34809 0.34926 0.35344 0.35650 0.40169 + Eigenvalues --- 0.41508 0.42135 0.42342 0.42417 0.43636 + Eigenvalues --- 0.44226 0.45131 0.46013 0.46179 0.46332 + Eigenvalues --- 0.47055 0.47148 0.47948 0.49682 0.52858 + Eigenvalues --- 0.54912 0.55183 0.62749 + RFO step: Lambda=-7.50594693D-06 EMin= 5.20367582D-04 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00458359 RMS(Int)= 0.00002133 + Iteration 2 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000063 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 + ITry= 1 IFail=0 DXMaxC= 2.70D-02 DCOld= 1.00D+10 DXMaxT= 4.93D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63967 -0.00046 0.00000 -0.00014 -0.00014 2.63952 + R2 2.63141 0.00022 0.00000 0.00011 0.00011 2.63152 + R3 3.94109 -0.00013 0.00000 -0.00015 -0.00015 3.94095 + R4 7.05172 -0.00017 0.00000 -0.00779 -0.00779 7.04393 + R5 2.62873 0.00018 0.00000 0.00005 0.00005 2.62878 + R6 2.06299 -0.00014 0.00000 -0.00015 -0.00015 2.06285 + R7 2.64945 -0.00039 0.00000 -0.00015 -0.00015 2.64930 + R8 2.06658 0.00002 0.00000 0.00004 0.00004 2.06662 + R9 2.64019 -0.00008 0.00000 -0.00017 -0.00017 2.64002 + R10 2.83514 -0.00005 0.00000 -0.00000 -0.00000 2.83514 + R11 2.63772 -0.00030 0.00000 -0.00009 -0.00009 2.63764 + R12 2.06579 -0.00019 0.00000 -0.00016 -0.00016 2.06563 + R13 2.06306 -0.00063 0.00000 -0.00058 -0.00058 2.06248 + R14 2.07590 0.00002 0.00000 -0.00003 -0.00003 2.07588 + R15 2.08302 0.00008 0.00000 0.00001 0.00001 2.08303 + R16 2.08088 -0.00010 0.00000 0.00002 0.00002 2.08089 + R17 8.91535 -0.00001 0.00000 -0.00667 -0.00667 8.90867 + R18 4.33611 -0.00000 0.00000 -0.00080 -0.00080 4.33531 + R19 3.73952 -0.00005 0.00000 0.00088 0.00088 3.74040 + R20 3.74384 -0.00002 0.00000 -0.00014 -0.00014 3.74370 + R21 2.53787 0.00011 0.00000 0.00002 0.00002 2.53789 + R22 2.54526 -0.00002 0.00000 -0.00011 -0.00011 2.54515 + R23 2.64134 -0.00006 0.00000 0.00002 0.00002 2.64136 + R24 2.81838 -0.00000 0.00000 -0.00006 -0.00006 2.81833 + R25 2.62645 0.00007 0.00000 0.00000 0.00000 2.62646 + R26 2.06184 0.00001 0.00000 0.00001 0.00001 2.06185 + R27 2.62655 -0.00006 0.00000 -0.00002 -0.00002 2.62653 + R28 2.06357 -0.00001 0.00000 -0.00001 -0.00001 2.06357 + R29 2.63408 -0.00000 0.00000 0.00001 0.00001 2.63409 + R30 2.05901 0.00001 0.00000 0.00000 0.00000 2.05901 + R31 2.79072 -0.00007 0.00000 -0.00008 -0.00008 2.79064 + R32 2.63569 0.00002 0.00000 0.00002 0.00002 2.63571 + R33 2.54340 -0.00000 0.00000 -0.00004 -0.00004 2.54336 + R34 2.62543 -0.00008 0.00000 -0.00009 -0.00009 2.62534 + R35 2.05908 0.00001 0.00000 0.00000 0.00000 2.05908 + R36 2.62865 -0.00001 0.00000 -0.00001 -0.00001 2.62864 + R37 2.06388 0.00001 0.00000 0.00001 0.00001 2.06388 + R38 2.64051 -0.00003 0.00000 -0.00000 -0.00000 2.64051 + R39 2.06232 0.00000 0.00000 0.00001 0.00001 2.06233 + R40 2.53814 0.00010 0.00000 0.00012 0.00012 2.53826 + R41 2.81862 -0.00002 0.00000 -0.00005 -0.00005 2.81857 + R42 2.07926 0.00004 0.00000 0.00007 0.00007 2.07933 + R43 2.08145 -0.00000 0.00000 -0.00005 -0.00005 2.08140 + R44 2.07371 0.00002 0.00000 0.00002 0.00002 2.07373 + R45 2.07928 0.00002 0.00000 -0.00006 -0.00006 2.07921 + R46 2.08158 -0.00000 0.00000 -0.00003 -0.00003 2.08155 + R47 2.07376 0.00001 0.00000 0.00001 0.00001 2.07377 + A1 2.10228 0.00003 0.00000 0.00009 0.00009 2.10237 + A2 2.08856 -0.00003 0.00000 -0.00024 -0.00024 2.08831 + A3 1.88985 0.00008 0.00000 0.00239 0.00238 1.89224 + A4 2.09234 -0.00000 0.00000 0.00014 0.00014 2.09248 + A5 0.97217 -0.00021 0.00000 -0.00108 -0.00108 0.97110 + A6 2.08332 -0.00014 0.00000 -0.00027 -0.00027 2.08305 + A7 2.10087 0.00014 0.00000 0.00026 0.00026 2.10113 + A8 2.09896 0.00001 0.00000 0.00002 0.00002 2.09898 + A9 2.11856 0.00014 0.00000 0.00024 0.00024 2.11880 + A10 2.07751 -0.00002 0.00000 0.00013 0.00013 2.07764 + A11 2.08709 -0.00011 0.00000 -0.00037 -0.00037 2.08673 + A12 2.05962 -0.00001 0.00000 0.00002 0.00002 2.05964 + A13 2.10497 0.00012 0.00000 -0.00021 -0.00021 2.10475 + A14 2.11855 -0.00011 0.00000 0.00020 0.00020 2.11874 + A15 2.12022 -0.00002 0.00000 -0.00011 -0.00011 2.12012 + A16 2.10013 -0.00007 0.00000 0.00005 0.00005 2.10019 + A17 2.06272 0.00009 0.00000 0.00005 0.00005 2.06277 + A18 2.08161 0.00000 0.00000 0.00008 0.00008 2.08170 + A19 2.11723 -0.00004 0.00000 -0.00029 -0.00029 2.11694 + A20 2.08434 0.00004 0.00000 0.00021 0.00021 2.08455 + A21 1.94701 -0.00002 0.00000 0.00001 0.00001 1.94702 + A22 1.93606 -0.00006 0.00000 -0.00003 -0.00003 1.93604 + A23 1.94327 -0.00002 0.00000 -0.00019 -0.00019 1.94308 + A24 1.87685 0.00002 0.00000 0.00038 0.00038 1.87723 + A25 1.88939 0.00004 0.00000 -0.00009 -0.00009 1.88930 + A26 1.86799 0.00004 0.00000 -0.00008 -0.00008 1.86791 + A27 1.91362 0.00009 0.00000 0.00409 0.00409 1.91771 + A28 1.23844 -0.00004 0.00000 -0.00151 -0.00151 1.23693 + A29 1.32093 -0.00007 0.00000 -0.00141 -0.00141 1.31952 + A30 1.96413 0.00006 0.00000 0.00335 0.00335 1.96748 + A31 0.89505 -0.00000 0.00000 -0.00184 -0.00184 0.89321 + A32 1.56319 -0.00004 0.00000 -0.00115 -0.00115 1.56204 + A33 2.42665 0.00002 0.00000 -0.00053 -0.00053 2.42612 + A34 2.42280 -0.00003 0.00000 0.00101 0.00100 2.42380 + A35 1.43118 0.00002 0.00000 -0.00024 -0.00024 1.43094 + A36 2.18799 0.00005 0.00000 -0.00011 -0.00011 2.18788 + A37 1.99327 -0.00001 0.00000 0.00023 0.00023 1.99350 + A38 2.10166 -0.00003 0.00000 -0.00004 -0.00004 2.10162 + A39 2.10310 -0.00003 0.00000 -0.00004 -0.00004 2.10306 + A40 2.04641 0.00004 0.00000 0.00017 0.00017 2.04658 + A41 2.13360 -0.00001 0.00000 -0.00013 -0.00013 2.13347 + A42 2.08855 0.00002 0.00000 0.00003 0.00003 2.08857 + A43 2.08341 -0.00000 0.00000 0.00003 0.00003 2.08344 + A44 2.11119 -0.00002 0.00000 -0.00006 -0.00006 2.11113 + A45 2.07913 0.00002 0.00000 0.00001 0.00001 2.07914 + A46 2.10409 -0.00003 0.00000 -0.00005 -0.00005 2.10404 + A47 2.09996 0.00001 0.00000 0.00004 0.00004 2.10000 + A48 2.07077 -0.00003 0.00000 -0.00009 -0.00009 2.07068 + A49 2.10397 0.00003 0.00000 0.00005 0.00005 2.10402 + A50 2.10839 0.00001 0.00000 0.00004 0.00004 2.10843 + A51 2.12299 0.00006 0.00000 0.00012 0.00012 2.12311 + A52 2.00003 0.00001 0.00000 -0.00000 -0.00000 2.00003 + A53 2.15988 -0.00007 0.00000 -0.00013 -0.00013 2.15976 + A54 2.16081 -0.00006 0.00000 -0.00006 -0.00006 2.16075 + A55 1.99965 0.00003 0.00000 -0.00004 -0.00004 1.99961 + A56 2.12256 0.00003 0.00000 0.00009 0.00009 2.12265 + A57 2.07063 -0.00000 0.00000 -0.00002 -0.00002 2.07062 + A58 2.10754 -0.00000 0.00000 -0.00003 -0.00003 2.10751 + A59 2.10501 0.00001 0.00000 0.00005 0.00005 2.10506 + A60 2.07950 0.00001 0.00000 -0.00002 -0.00002 2.07948 + A61 2.10018 0.00000 0.00000 0.00003 0.00003 2.10021 + A62 2.10350 -0.00001 0.00000 -0.00001 -0.00001 2.10349 + A63 2.08762 0.00002 0.00000 0.00006 0.00006 2.08769 + A64 2.11104 -0.00002 0.00000 -0.00008 -0.00008 2.11096 + A65 2.08451 -0.00000 0.00000 0.00002 0.00002 2.08453 + A66 2.10340 -0.00001 0.00000 -0.00003 -0.00003 2.10337 + A67 2.13403 -0.00001 0.00000 -0.00012 -0.00012 2.13392 + A68 2.04552 0.00002 0.00000 0.00016 0.00016 2.04568 + A69 1.99004 -0.00004 0.00000 0.00061 0.00061 1.99065 + A70 2.18687 0.00009 0.00000 -0.00024 -0.00024 2.18663 + A71 2.10236 -0.00005 0.00000 -0.00009 -0.00009 2.10227 + A72 1.93304 0.00004 0.00000 0.00018 0.00018 1.93322 + A73 1.91910 0.00001 0.00000 -0.00003 -0.00003 1.91907 + A74 1.94626 -0.00004 0.00000 -0.00015 -0.00015 1.94611 + A75 1.84825 -0.00002 0.00000 -0.00003 -0.00003 1.84822 + A76 1.91207 0.00000 0.00000 -0.00002 -0.00002 1.91204 + A77 1.90237 0.00001 0.00000 0.00006 0.00006 1.90243 + A78 1.93050 -0.00001 0.00000 0.00004 0.00004 1.93054 + A79 1.91911 0.00002 0.00000 0.00012 0.00012 1.91922 + A80 1.94808 -0.00003 0.00000 -0.00009 -0.00009 1.94799 + A81 1.84624 -0.00002 0.00000 -0.00024 -0.00024 1.84600 + A82 1.91857 0.00000 0.00000 -0.00016 -0.00016 1.91841 + A83 1.89837 0.00003 0.00000 0.00033 0.00033 1.89870 + D1 0.02733 -0.00001 0.00000 -0.00138 -0.00138 0.02595 + D2 -3.12335 0.00006 0.00000 -0.00030 -0.00030 -3.12365 + D3 -3.10952 -0.00007 0.00000 0.00060 0.00060 -3.10892 + D4 0.02299 0.00001 0.00000 0.00168 0.00168 0.02467 + D5 1.08120 -0.00022 0.00000 -0.00146 -0.00146 1.07974 + D6 -2.06948 -0.00014 0.00000 -0.00038 -0.00038 -2.06985 + D7 -0.03366 0.00003 0.00000 0.00128 0.00128 -0.03238 + D8 3.11067 -0.00003 0.00000 0.00070 0.00070 3.11137 + D9 3.10318 0.00008 0.00000 -0.00070 -0.00070 3.10248 + D10 -0.03568 0.00002 0.00000 -0.00128 -0.00128 -0.03696 + D11 -1.64389 0.00006 0.00000 -0.00124 -0.00124 -1.64513 + D12 1.50044 0.00000 0.00000 -0.00182 -0.00182 1.49862 + D13 -2.26587 0.00000 0.00000 0.00055 0.00055 -2.26532 + D14 1.63548 0.00000 0.00000 0.00186 0.00186 1.63733 + D15 0.12857 -0.00005 0.00000 0.00130 0.00131 0.12988 + D16 -0.26077 -0.00001 0.00000 -0.00082 -0.00082 -0.26160 + D17 -2.64262 -0.00001 0.00000 0.00049 0.00049 -2.64213 + D18 2.13367 -0.00006 0.00000 -0.00007 -0.00007 2.13360 + D19 0.00527 -0.00003 0.00000 0.00025 0.00025 0.00552 + D20 3.14019 0.00004 0.00000 0.00073 0.00073 3.14092 + D21 -3.12725 -0.00010 0.00000 -0.00083 -0.00083 -3.12808 + D22 0.00767 -0.00004 0.00000 -0.00035 -0.00035 0.00732 + D23 -0.03033 0.00006 0.00000 0.00092 0.00092 -0.02941 + D24 3.10032 0.00005 0.00000 0.00115 0.00115 3.10147 + D25 3.11797 -0.00001 0.00000 0.00044 0.00044 3.11841 + D26 -0.03456 -0.00002 0.00000 0.00067 0.00067 -0.03389 + D27 0.02380 -0.00004 0.00000 -0.00102 -0.00102 0.02278 + D28 -3.10167 0.00001 0.00000 -0.00073 -0.00073 -3.10240 + D29 -3.10676 -0.00004 0.00000 -0.00125 -0.00125 -3.10801 + D30 0.05095 0.00002 0.00000 -0.00095 -0.00095 0.04999 + D31 2.90092 0.00003 0.00000 0.01621 0.01621 2.91713 + D32 -1.29028 -0.00000 0.00000 0.01668 0.01668 -1.27360 + D33 0.78805 0.00000 0.00000 0.01644 0.01644 0.80449 + D34 -0.25198 0.00002 0.00000 0.01644 0.01644 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0.027002 0.001800 NO + RMS Displacement 0.004583 0.001200 NO + Predicted change in Energy=-3.762548D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 07:55:44 2023, MaxMem= 4718592000 cpu: 25.7 elap: 1.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.437836 -0.945824 -2.188443 + 2 6 0 0.934258 -0.716849 -2.314582 + 3 6 0 1.824313 -1.476939 -1.562787 + 4 6 0 1.373879 -2.473214 -0.685284 + 5 6 0 -0.004627 -2.660577 -0.557466 + 6 6 0 -0.914646 -1.903340 -1.296823 + 7 1 0 1.305940 0.045654 -3.001646 + 8 1 0 2.897536 -1.293845 -1.665990 + 9 6 0 2.351442 -3.316998 0.078435 + 10 1 0 1.856358 -3.884117 0.878428 + 11 1 0 2.847784 -4.043245 -0.585841 + 12 1 0 3.143616 -2.701021 0.531856 + 13 1 0 -0.398398 -3.401544 0.143066 + 14 1 0 -1.984795 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0.476952 -2.069502 2.308568 + 42 1 0 0.682270 -0.962249 3.655578 + 43 1 0 2.095516 -1.889814 3.073730 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396776 0.000000 + 3 C 2.406418 1.391090 0.000000 + 4 C 2.806193 2.435713 1.401951 0.000000 + 5 C 2.405854 2.783351 2.399311 1.397040 0.000000 + 6 C 1.392541 2.421165 2.784681 2.436407 1.395776 + 7 H 2.164506 1.091611 2.158081 3.422695 3.874957 + 8 H 3.393934 2.146638 1.093610 2.161996 3.394014 + 9 C 4.305959 3.807325 2.521368 1.500290 2.527117 + 10 H 4.827276 4.590988 3.428566 2.160701 2.649926 + 11 H 4.791414 4.208924 2.930502 2.155755 3.169987 + 12 H 4.827789 4.113443 2.761606 2.159929 3.331620 + 13 H 3.386451 3.876029 3.399189 2.165393 1.093084 + 14 H 2.170057 3.417543 3.875872 3.416448 2.153298 + 15 I 2.085460 3.030232 4.338418 4.891085 4.341623 + 16 Br 4.997226 5.878886 5.847471 4.955686 3.857199 + 17 Ni 3.727489 4.374352 4.531717 4.119267 3.392342 + 18 N 3.602290 4.239620 4.898595 5.033066 4.469809 + 19 C 4.259153 5.108569 5.962826 6.119600 5.392986 + 20 C 4.882390 5.594025 6.620294 7.023018 6.431528 + 21 C 4.901325 5.280741 6.318476 6.960384 6.636480 + 22 C 4.300771 4.396106 5.272034 5.974887 5.863992 + 23 C 3.606959 3.809565 4.473688 4.925521 4.729422 + 24 C 3.658994 3.451550 3.672852 4.086985 4.225259 + 25 C 4.330550 3.670595 3.730243 4.441144 4.965651 + 26 C 5.000005 4.143977 3.718964 4.280910 5.086432 + 27 C 5.077979 4.390541 3.661863 3.749677 4.513277 + 28 C 4.498794 4.192389 3.607451 3.346724 3.698847 + 29 N 3.761212 3.729570 3.607728 3.538228 3.537194 + 30 C 4.870403 5.954321 6.728681 6.619857 5.632777 + 31 H 5.677653 6.490931 7.578481 7.957376 7.271721 + 32 H 5.710228 6.002569 7.102537 7.861466 7.600274 + 33 H 4.763861 4.547483 5.355688 6.238238 6.357556 + 34 H 4.712055 3.995487 4.294364 5.219971 5.751161 + 35 H 5.784431 4.757548 4.279969 4.977714 5.941959 + 36 H 5.909055 5.145976 4.197907 4.141206 5.043538 + 37 C 5.225575 5.122377 4.372049 3.626205 3.757708 + 38 H 5.450013 6.465785 7.054919 6.789125 5.799682 + 39 H 4.298280 5.522553 6.278824 6.063688 4.946642 + 40 H 5.682881 6.800841 7.677851 7.629923 6.621568 + 41 H 4.724680 4.838628 4.141727 3.151288 2.965711 + 42 H 5.950419 5.980513 5.366610 4.648056 4.594114 + 43 H 5.916034 5.635449 4.662758 3.871861 4.265004 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411158 0.000000 + 8 H 3.878208 2.472127 0.000000 + 9 C 3.815376 4.678398 2.726608 0.000000 + 10 H 4.041492 5.549868 3.777251 1.098508 0.000000 + 11 H 4.386407 4.993244 2.954386 1.102294 1.775480 + 12 H 4.522151 4.838069 2.621302 1.101162 1.782375 + 13 H 2.141123 4.967611 4.310251 2.751899 2.420240 + 14 H 1.091415 4.322925 4.969379 4.679653 4.713258 + 15 I 3.030307 3.105399 5.175410 6.390171 6.882863 + 16 Br 3.877457 6.820382 6.778132 5.579000 5.053893 + 17 Ni 3.158191 5.133934 5.372510 5.040450 4.935547 + 18 N 3.721592 4.628720 5.666632 6.223935 6.403565 + 19 C 4.414092 5.401178 6.780639 7.388415 7.539319 + 20 C 5.358154 5.620781 7.337664 8.352602 8.631193 + 21 C 5.652104 5.078683 6.864235 8.264768 8.692047 + 22 C 5.088642 4.201478 5.711693 7.188884 7.675839 + 23 C 4.100893 3.957606 5.038466 6.087679 6.461370 + 24 C 4.032353 3.715321 4.067273 5.024613 5.442476 + 25 C 4.925567 3.646765 3.739616 5.195327 5.799525 + 26 C 5.411449 4.238292 3.452363 4.636846 5.249832 + 27 C 5.125500 4.800932 3.541897 3.814347 4.217875 + 28 C 4.268067 4.828295 3.894026 3.625935 3.769353 + 29 N 3.654430 4.321597 4.129499 4.293343 4.483402 + 30 C 4.658506 6.416287 7.659004 7.835724 7.805052 + 31 H 6.117821 6.494281 8.327666 9.315050 9.562370 + 32 H 6.580872 5.634982 7.568644 9.176821 9.665371 + 33 H 5.695462 4.143200 5.592986 7.372829 7.971168 + 34 H 5.538127 3.669648 4.212893 6.056591 6.746342 + 35 H 6.304047 4.675494 3.749232 5.182761 5.886784 + 36 H 5.860674 5.575261 3.906354 3.795448 4.136315 + 37 C 4.601584 5.932872 4.746546 3.518575 3.218800 + 38 H 5.043527 7.018534 7.966058 7.858909 7.704277 + 39 H 3.917289 6.092530 7.282846 7.299772 7.238844 + 40 H 5.560179 7.173298 8.606199 8.883829 8.865427 + 41 H 3.868203 5.775766 4.717837 3.169141 2.690890 + 42 H 5.287917 6.761913 5.773772 4.596404 4.198613 + 43 H 5.306882 6.424925 4.843900 3.327784 2.975532 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.771532 0.000000 + 13 H 3.388330 3.631495 0.000000 + 14 H 5.250688 5.438729 2.448542 0.000000 + 15 I 6.827914 6.887188 5.169876 3.124218 0.000000 + 16 Br 6.481697 6.059793 3.341491 3.404332 5.987045 + 17 Ni 6.043521 5.260734 3.539798 3.153583 4.714268 + 18 N 7.144148 6.359937 4.971930 3.748822 3.800316 + 19 C 8.260839 7.613378 5.842779 4.170945 3.802038 + 20 C 9.173057 8.517756 7.011493 5.200413 3.947822 + 21 C 9.053166 8.294398 7.366577 5.752952 4.069489 + 22 C 7.993853 7.105880 6.652494 5.421609 4.047343 + 23 C 6.974810 6.044764 5.426090 4.445233 3.911326 + 24 C 5.951528 4.800347 4.924836 4.636979 4.643037 + 25 C 6.013533 4.739300 5.759217 5.699326 5.353386 + 26 C 5.427421 3.935777 5.785943 6.282075 6.369929 + 27 C 4.727115 3.067376 5.000581 5.948541 6.716773 + 28 C 4.687402 3.219426 4.038173 4.931709 6.130090 + 29 N 5.328560 4.132856 4.006309 4.194698 5.097594 + 30 C 8.700040 8.201100 5.840442 4.081089 4.408957 + 31 H 10.112469 9.535348 7.802549 5.819914 4.453866 + 32 H 9.919915 9.177549 8.375445 6.695139 4.649118 + 33 H 8.123295 7.166607 7.221882 6.177893 4.616156 + 34 H 6.783161 5.613392 6.625629 6.298395 5.392778 + 35 H 5.831837 4.361408 6.671811 7.229665 7.107877 + 36 H 4.614198 2.850779 5.411881 6.703873 7.663568 + 37 C 4.599711 3.255127 3.678379 5.098424 6.960787 + 38 H 8.791337 8.175460 5.852959 4.476108 5.317158 + 39 H 8.093352 7.794727 5.099280 3.180664 3.925535 + 40 H 9.719087 9.268074 6.832525 4.913906 4.869652 + 41 H 4.230143 3.265979 2.688861 4.259037 6.485591 + 42 H 5.672003 4.340413 4.410867 5.621900 7.511099 + 43 H 4.312265 2.866652 4.134457 5.887796 7.776106 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.294149 0.000000 + 18 N 4.004455 1.979336 0.000000 + 19 C 4.510119 2.966112 1.342992 0.000000 + 20 C 5.906560 4.262637 2.379619 1.397747 0.000000 + 21 C 6.705407 4.740885 2.767745 2.410075 1.389862 + 22 C 6.348059 4.159676 2.393083 2.758184 2.396673 + 23 C 5.059796 2.814063 1.346836 2.334304 2.734568 + 24 C 5.055420 2.812439 2.377017 3.637370 4.207391 + 25 C 6.336535 4.156192 3.686943 4.854381 5.168895 + 26 C 6.689275 4.736609 4.766052 6.028737 6.485217 + 27 C 5.893350 4.260450 4.864155 6.200631 6.923709 + 28 C 4.505796 2.966985 3.936409 5.268784 6.197298 + 29 N 4.004346 1.981082 2.597922 3.935408 4.860905 + 30 C 3.918699 3.184582 2.421301 1.491395 2.530221 + 31 H 6.509480 5.120203 3.358436 2.154113 1.091085 + 32 H 7.783548 5.832157 3.859735 3.405308 2.160360 + 33 H 7.221965 4.969081 3.377015 3.847521 3.390961 + 34 H 7.208251 4.964057 4.102819 5.082008 5.099379 + 35 H 7.763829 5.827068 5.765931 6.986763 7.319809 + 36 H 6.496023 5.119049 5.908405 7.249153 8.007313 + 37 C 3.928443 3.189400 4.729728 5.974447 7.094767 + 38 H 3.387719 2.941643 2.693896 2.144443 3.290903 + 39 H 3.464184 3.085558 2.746527 2.135088 3.220682 + 40 H 4.856773 4.279789 3.345586 2.151357 2.645910 + 41 H 3.127471 2.823977 4.591469 5.747006 6.963382 + 42 H 3.786240 3.225192 4.793932 5.952080 7.103489 + 43 H 4.828057 4.269182 5.774349 7.041609 8.129426 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389901 0.000000 + 23 C 2.394170 1.393898 0.000000 + 24 C 3.779708 2.531923 1.476744 0.000000 + 25 C 4.413994 3.027954 2.533344 1.394759 0.000000 + 26 C 5.794117 4.411860 3.780220 2.394322 1.389272 + 27 C 6.483155 5.165834 4.207866 2.735223 2.397365 + 28 C 6.024316 4.850107 3.636536 2.334085 2.758188 + 29 N 4.762569 3.683526 2.375919 1.345889 2.392712 + 30 C 3.794302 4.248290 3.676665 4.786657 6.107616 + 31 H 2.163882 3.395013 3.825166 5.296584 6.249656 + 32 H 1.091993 2.157951 3.391147 4.682180 5.103388 + 33 H 2.158378 1.089582 2.164642 2.787716 2.742980 + 34 H 4.099578 2.745002 2.788923 2.164894 1.089620 + 35 H 6.490003 5.102329 4.683353 3.391668 2.157647 + 36 H 7.570727 6.246012 5.297141 3.826037 3.395629 + 37 C 7.150089 6.100501 4.783555 3.675632 4.248368 + 38 H 4.460188 4.747230 3.991079 4.899644 6.262081 + 39 H 4.391253 4.712514 4.009288 4.965472 6.296872 + 40 H 4.030533 4.788597 4.481776 5.719089 6.986884 + 41 H 7.176473 6.242764 4.873859 3.968118 4.741878 + 42 H 7.252440 6.294469 4.980300 4.027421 4.713861 + 43 H 8.105009 6.982635 5.716633 4.481375 4.791934 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391017 0.000000 + 28 C 2.410064 1.397296 0.000000 + 29 N 2.767206 2.379605 1.343190 0.000000 + 30 C 7.159404 7.104083 5.979874 4.732517 0.000000 + 31 H 7.573528 8.007473 7.245280 5.904613 2.746229 + 32 H 6.488376 7.315845 6.980797 5.761593 4.686545 + 33 H 4.094820 5.094601 5.077503 4.100004 5.337105 + 34 H 2.158470 3.392142 3.847540 3.376223 6.462993 + 35 H 1.092160 2.161209 3.405291 3.859346 8.178057 + 36 H 2.165029 1.091336 2.154587 3.359098 8.086851 + 37 C 3.795035 2.530252 1.491523 2.420921 6.360503 + 38 H 7.190893 6.977769 5.767977 4.621942 1.100336 + 39 H 7.267268 7.118822 5.950350 4.774068 1.101428 + 40 H 8.110649 8.135950 7.046526 5.778201 1.097370 + 41 H 4.474383 3.314874 2.142586 2.661449 5.946597 + 42 H 4.372628 3.190483 2.135372 2.777772 6.231902 + 43 H 4.037447 2.653085 2.152816 3.343407 7.448113 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506234 0.000000 + 33 H 4.307453 2.495045 0.000000 + 34 H 6.131526 4.586368 2.096837 0.000000 + 35 H 8.395842 7.061986 4.582011 2.495683 0.000000 + 36 H 9.088730 8.390661 6.125704 4.308634 2.506949 + 37 C 8.075857 8.166983 6.456860 5.337197 4.687513 + 38 H 3.567299 5.392382 5.811700 6.740298 8.241634 + 39 H 3.469180 5.302417 5.773759 6.721731 8.299272 + 40 H 2.401505 4.736333 5.865226 7.231007 9.099950 + 41 H 7.889099 8.229908 6.722922 5.804865 5.414301 + 42 H 8.037362 8.277082 6.720058 5.776240 5.275740 + 43 H 9.128890 9.093447 7.228361 5.868897 4.744900 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747555 0.000000 + 38 H 7.899850 5.962852 0.000000 + 39 H 8.061530 6.223202 1.757191 0.000000 + 40 H 9.136516 7.449098 1.795314 1.790094 0.000000 + 41 H 3.611147 1.100272 5.587128 5.642077 7.037570 + 42 H 3.419207 1.101508 5.665696 6.223450 7.285842 + 43 H 2.414250 1.097393 7.053101 7.274769 8.539043 + 41 42 43 + 41 H 0.000000 + 42 H 1.755733 0.000000 + 43 H 1.799308 1.787788 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.15D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.906810 -1.209861 -1.448823 + 2 6 0 0.525607 -2.480789 -1.012462 + 3 6 0 -0.794505 -2.889175 -1.172636 + 4 6 0 -1.750033 -2.054469 -1.769041 + 5 6 0 -1.347590 -0.777973 -2.169439 + 6 6 0 -0.029853 -0.346054 -2.010667 + 7 1 0 1.257284 -3.150680 -0.556931 + 8 1 0 -1.087285 -3.885513 -0.829748 + 9 6 0 -3.156548 -2.532350 -1.979309 + 10 1 0 -3.829324 -1.704264 -2.240776 + 11 1 0 -3.203645 -3.269943 -2.797105 + 12 1 0 -3.551094 -3.025508 -1.077263 + 13 1 0 -2.069927 -0.082698 -2.604931 + 14 1 0 0.247056 0.660030 -2.330516 + 15 53 0 2.895857 -0.610091 -1.266850 + 16 35 0 -1.995071 2.830106 -0.969225 + 17 28 0 -1.034511 1.326440 0.472798 + 18 7 0 0.701181 1.019453 1.373299 + 19 6 0 1.739224 1.871562 1.371160 + 20 6 0 2.923872 1.548062 2.038734 + 21 6 0 3.034106 0.325801 2.691147 + 22 6 0 1.956790 -0.552124 2.669618 + 23 6 0 0.794853 -0.167695 2.002483 + 24 6 0 -0.430893 -0.989608 1.949747 + 25 6 0 -0.531409 -2.268897 2.496253 + 26 6 0 -1.750373 -2.931137 2.421143 + 27 6 0 -2.829383 -2.297347 1.813708 + 28 6 0 -2.666098 -1.017135 1.278141 + 29 7 0 -1.476712 -0.396587 1.344763 + 30 6 0 1.572896 3.148927 0.619540 + 31 1 0 3.752955 2.257314 2.031680 + 32 1 0 3.955609 0.055052 3.210740 + 33 1 0 2.017859 -1.516251 3.173521 + 34 1 0 0.328631 -2.741672 2.969630 + 35 1 0 -1.859694 -3.934373 2.838731 + 36 1 0 -3.804150 -2.784208 1.751991 + 37 6 0 -3.789741 -0.271258 0.641168 + 38 1 0 0.666214 3.679228 0.947333 + 39 1 0 1.428555 2.938536 -0.451928 + 40 1 0 2.445269 3.803517 0.740773 + 41 1 0 -3.475565 0.151699 -0.324752 + 42 1 0 -4.072284 0.589830 1.267280 + 43 1 0 -4.670762 -0.910258 0.500634 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1758374 0.1331601 0.1186033 + Leave Link 202 at Tue Dec 19 07:55:44 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3605.7934497575 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0722875061 Hartrees. + Nuclear repulsion after empirical dispersion term = 3605.7211622513 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 07:55:45 2023, MaxMem= 4718592000 cpu: 0.7 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24497 LenP2D= 63773. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 07:55:45 2023, MaxMem= 4718592000 cpu: 20.5 elap: 0.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 07:55:45 2023, MaxMem= 4718592000 cpu: 1.7 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 -0.000568 -0.000475 0.000045 Ang= -0.09 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7793 S= 0.5145 + Generating alternative initial guess. + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -5223.54990424141 + Leave Link 401 at Tue Dec 19 07:55:47 2023, MaxMem= 4718592000 cpu: 52.4 elap: 1.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.26016369404 + DIIS: error= 3.83D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.26016369404 IErMin= 1 ErrMin= 3.83D-04 + ErrMax= 3.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-04 BMatP= 1.99D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.83D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.470 Goal= None Shift= 0.000 + Gap= 0.444 Goal= None Shift= 0.000 + RMSDP=2.23D-05 MaxDP=2.09D-03 OVMax= 2.53D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.22D-05 CP: 1.00D+00 + E= -5223.26024573035 Delta-E= -0.000082036313 Rises=F Damp=F + DIIS: error= 3.80D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.26024573035 IErMin= 2 ErrMin= 3.80D-05 + ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 1.99D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.711D-01 0.107D+01 + Coeff: -0.711D-01 0.107D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.13D-06 MaxDP=2.31D-04 DE=-8.20D-05 OVMax= 6.53D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.75D-06 CP: 1.00D+00 1.09D+00 + E= -5223.26024596970 Delta-E= -0.000000239346 Rises=F Damp=F + DIIS: error= 7.52D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -5223.26024596970 IErMin= 2 ErrMin= 3.80D-05 + ErrMax= 7.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 3.22D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.590D-01 0.772D+00 0.287D+00 + Coeff: -0.590D-01 0.772D+00 0.287D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.46D-06 MaxDP=2.19D-04 DE=-2.39D-07 OVMax= 7.42D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.75D-06 CP: 1.00D+00 1.10D+00 6.43D-01 + E= -5223.26024715327 Delta-E= -0.000001183569 Rises=F Damp=F + DIIS: error= 3.61D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.26024715327 IErMin= 4 ErrMin= 3.61D-05 + ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-06 BMatP= 3.22D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.320D-01 0.380D+00 0.264D+00 0.389D+00 + Coeff: -0.320D-01 0.380D+00 0.264D+00 0.389D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.39D-06 MaxDP=1.01D-04 DE=-1.18D-06 OVMax= 3.49D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.10D-06 CP: 1.00D+00 1.11D+00 5.48D-01 6.08D-01 + E= -5223.26024741343 Delta-E= -0.000000260161 Rises=F Damp=F + DIIS: error= 7.93D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.26024741343 IErMin= 5 ErrMin= 7.93D-06 + ErrMax= 7.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 2.46D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.392D-02 0.232D-01 0.831D-01 0.267D+00 0.631D+00 + Coeff: -0.392D-02 0.232D-01 0.831D-01 0.267D+00 0.631D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.29D-07 MaxDP=4.28D-05 DE=-2.60D-07 OVMax= 1.23D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 4.70D-07 CP: 1.00D+00 1.11D+00 6.07D-01 7.16D-01 7.76D-01 + E= -5223.26024746307 Delta-E= -0.000000049644 Rises=F Damp=F + DIIS: error= 3.76D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26024746307 IErMin= 6 ErrMin= 3.76D-06 + ErrMax= 3.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 2.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.206D-02-0.398D-01 0.192D-01 0.113D+00 0.393D+00 0.512D+00 + Coeff: 0.206D-02-0.398D-01 0.192D-01 0.113D+00 0.393D+00 0.512D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.87D-07 MaxDP=2.58D-05 DE=-4.96D-08 OVMax= 8.33D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.13D-07 CP: 1.00D+00 1.11D+00 6.22D-01 7.40D-01 8.70D-01 + CP: 7.08D-01 + E= -5223.26024747749 Delta-E= -0.000000014414 Rises=F Damp=F + DIIS: error= 2.96D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26024747749 IErMin= 7 ErrMin= 2.96D-06 + ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-09 BMatP= 3.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.161D-02-0.227D-01-0.133D-02 0.184D-01 0.890D-01 0.202D+00 + Coeff-Com: 0.713D+00 + Coeff: 0.161D-02-0.227D-01-0.133D-02 0.184D-01 0.890D-01 0.202D+00 + Coeff: 0.713D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.63D-07 MaxDP=2.95D-05 DE=-1.44D-08 OVMax= 9.37D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.13D-07 CP: 1.00D+00 1.11D+00 6.28D-01 7.61D-01 8.94D-01 + CP: 8.78D-01 1.32D+00 + E= -5223.26024748428 Delta-E= -0.000000006798 Rises=F Damp=F + DIIS: error= 2.58D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.26024748428 IErMin= 8 ErrMin= 2.58D-06 + ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-09 BMatP= 5.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.247D-03 0.145D-01-0.177D-01-0.876D-01-0.282D+00-0.312D+00 + Coeff-Com: 0.540D+00 0.114D+01 + Coeff: -0.247D-03 0.145D-01-0.177D-01-0.876D-01-0.282D+00-0.312D+00 + Coeff: 0.540D+00 0.114D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.09D-07 MaxDP=6.43D-05 DE=-6.80D-09 OVMax= 2.04D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.08D-07 CP: 1.00D+00 1.11D+00 6.36D-01 7.77D-01 9.61D-01 + CP: 1.15D+00 2.40D+00 1.74D+00 + E= -5223.26024749576 Delta-E= -0.000000011474 Rises=F Damp=F + DIIS: error= 1.85D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26024749576 IErMin= 9 ErrMin= 1.85D-06 + ErrMax= 1.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 3.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.104D-02 0.228D-01-0.130D-01-0.716D-01-0.243D+00-0.336D+00 + Coeff-Com: -0.105D+00 0.773D+00 0.974D+00 + Coeff: -0.104D-02 0.228D-01-0.130D-01-0.716D-01-0.243D+00-0.336D+00 + Coeff: -0.105D+00 0.773D+00 0.974D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.04D-07 MaxDP=6.48D-05 DE=-1.15D-08 OVMax= 2.05D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.21D-07 CP: 1.00D+00 1.11D+00 6.40D-01 7.99D-01 1.01D+00 + CP: 1.38D+00 3.00D+00 2.93D+00 1.64D+00 + E= -5223.26024750380 Delta-E= -0.000000008040 Rises=F Damp=F + DIIS: error= 1.16D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26024750380 IErMin=10 ErrMin= 1.16D-06 + ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.375D-03 0.402D-02 0.196D-02 0.469D-02 0.224D-01-0.796D-02 + Coeff-Com: -0.362D+00-0.227D+00 0.531D+00 0.103D+01 + Coeff: -0.375D-03 0.402D-02 0.196D-02 0.469D-02 0.224D-01-0.796D-02 + Coeff: -0.362D+00-0.227D+00 0.531D+00 0.103D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.58D-07 MaxDP=5.44D-05 DE=-8.04D-09 OVMax= 1.70D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.40D-07 CP: 1.00D+00 1.11D+00 6.40D-01 8.12D-01 1.04D+00 + CP: 1.55D+00 3.00D+00 3.00D+00 2.73D+00 2.25D+00 + E= -5223.26024750792 Delta-E= -0.000000004125 Rises=F Damp=F + DIIS: error= 6.42D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26024750792 IErMin=11 ErrMin= 6.42D-07 + ErrMax= 6.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-10 BMatP= 8.80D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.168D-03-0.620D-02 0.661D-02 0.268D-01 0.106D+00 0.124D+00 + Coeff-Com: -0.199D+00-0.452D+00-0.312D-01 0.651D+00 0.773D+00 + Coeff: 0.168D-03-0.620D-02 0.661D-02 0.268D-01 0.106D+00 0.124D+00 + Coeff: -0.199D+00-0.452D+00-0.312D-01 0.651D+00 0.773D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.54D-07 MaxDP=3.12D-05 DE=-4.13D-09 OVMax= 9.63D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 6.90D-08 CP: 1.00D+00 1.11D+00 6.41D-01 8.14D-01 1.06D+00 + CP: 1.64D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.44D+00 + E= -5223.26024750925 Delta-E= -0.000000001326 Rises=F Damp=F + DIIS: error= 3.80D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.26024750925 IErMin=12 ErrMin= 3.80D-07 + ErrMax= 3.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 4.71D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.245D-03-0.549D-02 0.365D-02 0.144D-01 0.599D-01 0.836D-01 + Coeff-Com: 0.285D-02-0.224D+00-0.226D+00 0.481D-01 0.529D+00 0.713D+00 + Coeff: 0.245D-03-0.549D-02 0.365D-02 0.144D-01 0.599D-01 0.836D-01 + Coeff: 0.285D-02-0.224D+00-0.226D+00 0.481D-01 0.529D+00 0.713D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.35D-08 MaxDP=1.84D-05 DE=-1.33D-09 OVMax= 5.48D-05 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 6.46D-08 CP: 1.00D+00 1.11D+00 6.41D-01 8.19D-01 1.06D+00 + CP: 1.69D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.73D+00 1.72D+00 + E= -5223.26024750987 Delta-E= -0.000000000617 Rises=F Damp=F + DIIS: error= 2.30D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.26024750987 IErMin=13 ErrMin= 2.30D-07 + ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-11 BMatP= 1.88D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.650D-04-0.453D-03-0.608D-03-0.392D-02-0.976D-02-0.491D-02 + Coeff-Com: 0.769D-01 0.532D-01-0.109D+00-0.233D+00-0.100D-01 0.418D+00 + Coeff-Com: 0.824D+00 + Coeff: 0.650D-04-0.453D-03-0.608D-03-0.392D-02-0.976D-02-0.491D-02 + Coeff: 0.769D-01 0.532D-01-0.109D+00-0.233D+00-0.100D-01 0.418D+00 + Coeff: 0.824D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.92D-08 MaxDP=1.10D-05 DE=-6.17D-10 OVMax= 3.02D-05 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 1.87D-08 CP: 1.00D+00 1.11D+00 6.41D-01 8.20D-01 1.06D+00 + CP: 1.70D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.89D+00 2.27D+00 1.51D+00 + E= -5223.26024750996 Delta-E= -0.000000000095 Rises=F Damp=F + DIIS: error= 1.36D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.26024750996 IErMin=14 ErrMin= 1.36D-07 + ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 6.69D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.650D-04 0.215D-02-0.204D-02-0.943D-02-0.329D-01-0.402D-01 + Coeff-Com: 0.508D-01 0.135D+00 0.222D-01-0.179D+00-0.227D+00-0.161D-01 + Coeff-Com: 0.545D+00 0.751D+00 + Coeff: -0.650D-04 0.215D-02-0.204D-02-0.943D-02-0.329D-01-0.402D-01 + Coeff: 0.508D-01 0.135D+00 0.222D-01-0.179D+00-0.227D+00-0.161D-01 + Coeff: 0.545D+00 0.751D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.34D-08 MaxDP=5.58D-06 DE=-9.46D-11 OVMax= 1.42D-05 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 1.23D-08 CP: 1.00D+00 1.11D+00 6.41D-01 8.21D-01 1.06D+00 + CP: 1.71D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.95D+00 2.56D+00 1.82D+00 1.47D+00 + E= -5223.26024750999 Delta-E= -0.000000000031 Rises=F Damp=F + DIIS: error= 8.99D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.26024750999 IErMin=15 ErrMin= 8.99D-08 + ErrMax= 8.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 3.04D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.490D-04 0.109D-02-0.619D-03-0.322D-02-0.108D-01-0.155D-01 + Coeff-Com: -0.288D-02 0.426D-01 0.489D-01-0.816D-03-0.100D+00-0.149D+00 + Coeff-Com: -0.360D-01 0.331D+00 0.896D+00 + Coeff: -0.490D-04 0.109D-02-0.619D-03-0.322D-02-0.108D-01-0.155D-01 + Coeff: -0.288D-02 0.426D-01 0.489D-01-0.816D-03-0.100D+00-0.149D+00 + Coeff: -0.360D-01 0.331D+00 0.896D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.73D-08 MaxDP=2.17D-06 DE=-3.09D-11 OVMax= 8.54D-06 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 6.83D-09 CP: 1.00D+00 1.11D+00 6.40D-01 8.21D-01 1.06D+00 + CP: 1.71D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.96D+00 2.68D+00 1.92D+00 1.95D+00 1.61D+00 + E= -5223.26024750997 Delta-E= 0.000000000025 Rises=F Damp=F + DIIS: error= 7.81D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=15 EnMin= -5223.26024750999 IErMin=16 ErrMin= 7.81D-08 + ErrMax= 7.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-12 BMatP= 1.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.967D-06-0.302D-03 0.564D-03 0.222D-02 0.844D-02 0.878D-02 + Coeff-Com: -0.252D-01-0.359D-01 0.224D-01 0.838D-01 0.386D-01-0.915D-01 + Coeff-Com: -0.266D+00-0.128D+00 0.561D+00 0.820D+00 + Coeff: -0.967D-06-0.302D-03 0.564D-03 0.222D-02 0.844D-02 0.878D-02 + Coeff: -0.252D-01-0.359D-01 0.224D-01 0.838D-01 0.386D-01-0.915D-01 + Coeff: -0.266D+00-0.128D+00 0.561D+00 0.820D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.16D-08 MaxDP=1.40D-06 DE= 2.55D-11 OVMax= 5.43D-06 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 4.24D-09 CP: 1.00D+00 1.11D+00 6.40D-01 8.22D-01 1.06D+00 + CP: 1.71D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.97D+00 2.74D+00 1.96D+00 2.25D+00 2.18D+00 + CP: 1.45D+00 + E= -5223.26024750998 Delta-E= -0.000000000016 Rises=F Damp=F + DIIS: error= 6.42D-08 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=15 EnMin= -5223.26024750999 IErMin=17 ErrMin= 6.42D-08 + ErrMax= 6.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 5.64D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-04-0.560D-03 0.537D-03 0.230D-02 0.818D-02 0.100D-01 + Coeff-Com: -0.107D-01-0.344D-01-0.937D-02 0.406D-01 0.592D-01 0.163D-01 + Coeff-Com: -0.108D+00-0.191D+00-0.101D+00 0.388D+00 0.930D+00 + Coeff: 0.180D-04-0.560D-03 0.537D-03 0.230D-02 0.818D-02 0.100D-01 + Coeff: -0.107D-01-0.344D-01-0.937D-02 0.406D-01 0.592D-01 0.163D-01 + Coeff: -0.108D+00-0.191D+00-0.101D+00 0.388D+00 0.930D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.93D-09 MaxDP=1.27D-06 DE=-1.64D-11 OVMax= 3.48D-06 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 3.25D-09 CP: 1.00D+00 1.11D+00 6.40D-01 8.22D-01 1.06D+00 + CP: 1.71D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.97D+00 2.76D+00 1.98D+00 2.42D+00 2.48D+00 + CP: 1.99D+00 1.80D+00 + E= -5223.26024751003 Delta-E= -0.000000000044 Rises=F Damp=F + DIIS: error= 5.19D-08 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -5223.26024751003 IErMin=18 ErrMin= 5.19D-08 + ErrMax= 5.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 2.61D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.796D-05-0.461D-04-0.117D-03-0.387D-03-0.184D-02-0.139D-02 + Coeff-Com: 0.114D-01 0.858D-02-0.191D-01-0.379D-01 0.136D-02 0.661D-01 + Coeff-Com: 0.124D+00-0.358D-02-0.412D+00-0.344D+00 0.442D+00 0.117D+01 + Coeff: 0.796D-05-0.461D-04-0.117D-03-0.387D-03-0.184D-02-0.139D-02 + Coeff: 0.114D-01 0.858D-02-0.191D-01-0.379D-01 0.136D-02 0.661D-01 + Coeff: 0.124D+00-0.358D-02-0.412D+00-0.344D+00 0.442D+00 0.117D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.90D-09 MaxDP=1.60D-06 DE=-4.37D-11 OVMax= 4.25D-06 + + Cycle 19 Pass 1 IDiag 1: + RMSU= 2.28D-09 CP: 1.00D+00 1.11D+00 6.40D-01 8.22D-01 1.06D+00 + CP: 1.71D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.98D+00 2.78D+00 2.01D+00 2.53D+00 2.71D+00 + CP: 2.53D+00 3.00D+00 2.05D+00 + E= -5223.26024751002 Delta-E= 0.000000000007 Rises=F Damp=F + DIIS: error= 3.79D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=18 EnMin= -5223.26024751003 IErMin=19 ErrMin= 3.79D-08 + ErrMax= 3.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-13 BMatP= 1.56D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.965D-05 0.437D-03-0.558D-03-0.219D-02-0.829D-02-0.942D-02 + Coeff-Com: 0.178D-01 0.362D-01-0.648D-02-0.632D-01-0.498D-01 0.353D-01 + Coeff-Com: 0.177D+00 0.154D+00-0.209D+00-0.554D+00-0.431D+00 0.833D+00 + Coeff-Com: 0.108D+01 + Coeff: -0.965D-05 0.437D-03-0.558D-03-0.219D-02-0.829D-02-0.942D-02 + Coeff: 0.178D-01 0.362D-01-0.648D-02-0.632D-01-0.498D-01 0.353D-01 + Coeff: 0.177D+00 0.154D+00-0.209D+00-0.554D+00-0.431D+00 0.833D+00 + Coeff: 0.108D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.48D-09 MaxDP=1.58D-06 DE= 7.28D-12 OVMax= 4.53D-06 + + Cycle 20 Pass 1 IDiag 1: + RMSU= 5.85D-09 CP: 1.00D+00 1.11D+00 6.40D-01 8.22D-01 1.06D+00 + CP: 1.71D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.99D+00 2.79D+00 2.02D+00 2.62D+00 2.91D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 2.36D+00 + E= -5223.26024751006 Delta-E= -0.000000000040 Rises=F Damp=F + DIIS: error= 2.33D-08 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.26024751006 IErMin=20 ErrMin= 2.33D-08 + ErrMax= 2.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-13 BMatP= 9.59D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.100D-04 0.305D-03-0.317D-03-0.116D-02-0.453D-02-0.544D-02 + Coeff-Com: 0.667D-02 0.199D-01 0.478D-02-0.239D-01-0.339D-01-0.876D-02 + Coeff-Com: 0.568D-01 0.100D+00 0.599D-01-0.186D+00-0.479D+00-0.607D-02 + Coeff-Com: 0.657D+00 0.843D+00 + Coeff: -0.100D-04 0.305D-03-0.317D-03-0.116D-02-0.453D-02-0.544D-02 + Coeff: 0.667D-02 0.199D-01 0.478D-02-0.239D-01-0.339D-01-0.876D-02 + Coeff: 0.568D-01 0.100D+00 0.599D-01-0.186D+00-0.479D+00-0.607D-02 + Coeff: 0.657D+00 0.843D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.33D-09 MaxDP=8.23D-07 DE=-4.00D-11 OVMax= 2.52D-06 + + SCF Done: E(UPBE1PBE) = -5223.26024751 A.U. after 20 cycles + NFock= 20 Conv=0.53D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7793 S= 0.5146 + = 0.00000000000 + KE= 5.024880695912D+03 PE=-1.955445872661D+04 EE= 5.700596620932D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7793, after 0.7504 + Leave Link 502 at Tue Dec 19 07:57:37 2023, MaxMem= 4718592000 cpu: 3944.8 elap: 110.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24497 LenP2D= 63773. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 07:57:38 2023, MaxMem= 4718592000 cpu: 29.6 elap: 0.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 07:57:38 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 07:57:53 2023, MaxMem= 4718592000 cpu: 522.0 elap: 14.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 8.64041579D-01-2.59127654D+00 2.07925223D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000360698 0.000180248 -0.000166011 + 2 6 -0.000416564 0.000123540 -0.000240660 + 3 6 -0.000182967 -0.000301564 0.000269806 + 4 6 0.000270930 0.000246714 -0.000147355 + 5 6 -0.000267366 0.000026383 -0.000085817 + 6 6 -0.000320550 -0.000259169 0.000340469 + 7 1 0.000018431 -0.000073561 0.000074152 + 8 1 0.000019394 -0.000003676 0.000013686 + 9 6 0.000015759 0.000054408 0.000113571 + 10 1 -0.000022341 -0.000011636 -0.000007782 + 11 1 -0.000004565 -0.000025646 -0.000046443 + 12 1 -0.000061528 -0.000025313 -0.000045195 + 13 1 0.000111239 0.000085114 -0.000042447 + 14 1 0.000405606 0.000074168 -0.000066727 + 15 53 0.000086400 -0.000036406 0.000093463 + 16 35 -0.000019640 0.000007442 0.000121706 + 17 28 0.000065378 0.000004670 -0.000413505 + 18 7 0.000038954 -0.000052966 0.000212127 + 19 6 -0.000101393 0.000081129 -0.000131102 + 20 6 -0.000032424 -0.000070056 0.000074621 + 21 6 0.000112457 -0.000009543 -0.000017770 + 22 6 -0.000010702 0.000053072 -0.000010561 + 23 6 -0.000010607 -0.000035018 -0.000012187 + 24 6 -0.000067539 0.000009096 0.000019661 + 25 6 0.000056419 -0.000026583 -0.000017748 + 26 6 -0.000042356 0.000026041 -0.000037390 + 27 6 -0.000038181 -0.000025424 -0.000011115 + 28 6 0.000127762 -0.000040538 -0.000060257 + 29 7 -0.000067771 0.000026893 0.000214820 + 30 6 0.000020936 -0.000011154 -0.000013585 + 31 1 -0.000005666 -0.000000748 -0.000009234 + 32 1 -0.000017915 -0.000005597 0.000011983 + 33 1 0.000008359 -0.000007643 -0.000004886 + 34 1 -0.000002490 0.000014650 0.000012717 + 35 1 0.000005053 -0.000006127 0.000001879 + 36 1 0.000003201 -0.000001077 -0.000008360 + 37 6 0.000016924 0.000036363 0.000042848 + 38 1 -0.000013416 -0.000004907 0.000022425 + 39 1 -0.000000539 -0.000010621 0.000020834 + 40 1 -0.000006300 0.000008370 -0.000026605 + 41 1 0.000015739 -0.000012531 -0.000012916 + 42 1 -0.000050819 -0.000011533 -0.000025161 + 43 1 0.000004000 0.000010737 0.000000051 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000416564 RMS 0.000118446 + Leave Link 716 at Tue Dec 19 07:57:53 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000417037 RMS 0.000055456 + Search for a local minimum. + Step number 12 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 9 10 11 + 12 + DE= -5.27D-06 DEPred=-3.76D-06 R= 1.40D+00 + TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 8.2861D-01 1.4318D-01 + Trust test= 1.40D+00 RLast= 4.77D-02 DXMaxT set to 4.93D-01 + ITU= 1 1 1 1 1 1 1 1 -1 0 1 0 + Eigenvalues --- 0.00059 0.00295 0.00876 0.00894 0.01059 + Eigenvalues --- 0.01574 0.01696 0.01731 0.01776 0.01805 + Eigenvalues --- 0.01955 0.02021 0.02042 0.02061 0.02077 + Eigenvalues --- 0.02102 0.02113 0.02128 0.02162 0.02166 + Eigenvalues --- 0.02175 0.02187 0.02190 0.02199 0.02206 + Eigenvalues --- 0.02219 0.02222 0.02276 0.02331 0.02361 + Eigenvalues --- 0.02600 0.03219 0.04883 0.06572 0.07143 + Eigenvalues --- 0.07159 0.07181 0.07233 0.07496 0.07534 + Eigenvalues --- 0.09425 0.11548 0.12195 0.13530 0.14082 + Eigenvalues --- 0.14589 0.15133 0.15907 0.15936 0.15997 + Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16004 0.16008 0.16017 0.16030 0.16081 + Eigenvalues --- 0.16192 0.17602 0.20032 0.21400 0.22014 + Eigenvalues --- 0.22116 0.22137 0.23129 0.23525 0.23711 + Eigenvalues --- 0.24448 0.24890 0.24892 0.24920 0.25020 + Eigenvalues --- 0.25220 0.26490 0.32430 0.33257 0.33268 + Eigenvalues --- 0.33315 0.33368 0.33459 0.33534 0.33541 + Eigenvalues --- 0.33662 0.33727 0.33848 0.33881 0.33967 + Eigenvalues --- 0.34180 0.34564 0.34567 0.34686 0.34737 + Eigenvalues --- 0.34809 0.34926 0.35341 0.35632 0.40155 + Eigenvalues --- 0.41506 0.41876 0.42171 0.42379 0.43644 + Eigenvalues --- 0.44230 0.44973 0.45696 0.46129 0.46275 + Eigenvalues --- 0.46348 0.47148 0.47155 0.49661 0.51987 + Eigenvalues --- 0.52895 0.55181 0.55219 + RFO step: Lambda=-5.21407097D-06 EMin= 5.90744608D-04 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00303470 RMS(Int)= 0.00000608 + Iteration 2 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000031 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 + ITry= 1 IFail=0 DXMaxC= 1.49D-02 DCOld= 1.00D+10 DXMaxT= 4.93D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63952 -0.00036 0.00000 -0.00073 -0.00073 2.63879 + R2 2.63152 0.00017 0.00000 0.00050 0.00050 2.63202 + R3 3.94095 -0.00011 0.00000 -0.00051 -0.00051 3.94044 + R4 7.04393 -0.00004 0.00000 -0.00759 -0.00759 7.03634 + R5 2.62878 0.00013 0.00000 0.00039 0.00039 2.62917 + R6 2.06285 -0.00009 0.00000 -0.00024 -0.00024 2.06261 + R7 2.64930 -0.00032 0.00000 -0.00073 -0.00073 2.64857 + R8 2.06662 0.00002 0.00000 0.00006 0.00006 2.06668 + R9 2.64002 0.00000 0.00000 0.00015 0.00015 2.64017 + R10 2.83514 -0.00004 0.00000 -0.00003 -0.00003 2.83511 + R11 2.63764 -0.00023 0.00000 -0.00053 -0.00053 2.63711 + R12 2.06563 -0.00013 0.00000 -0.00027 -0.00027 2.06536 + R13 2.06248 -0.00042 0.00000 -0.00098 -0.00098 2.06150 + R14 2.07588 0.00001 0.00000 0.00003 0.00003 2.07590 + R15 2.08303 0.00004 0.00000 0.00010 0.00010 2.08313 + R16 2.08089 -0.00008 0.00000 -0.00019 -0.00019 2.08070 + R17 8.90867 -0.00002 0.00000 -0.00990 -0.00990 8.89877 + R18 4.33531 0.00005 0.00000 -0.00014 -0.00014 4.33517 + R19 3.74040 -0.00010 0.00000 -0.00024 -0.00024 3.74017 + R20 3.74370 -0.00002 0.00000 -0.00031 -0.00031 3.74339 + R21 2.53789 0.00010 0.00000 0.00017 0.00017 2.53805 + R22 2.54515 -0.00000 0.00000 -0.00007 -0.00007 2.54508 + R23 2.64136 -0.00007 0.00000 -0.00013 -0.00013 2.64123 + R24 2.81833 0.00001 0.00000 -0.00003 -0.00003 2.81830 + R25 2.62646 0.00006 0.00000 0.00012 0.00012 2.62658 + R26 2.06185 0.00001 0.00000 0.00002 0.00002 2.06187 + R27 2.62653 -0.00005 0.00000 -0.00010 -0.00010 2.62644 + R28 2.06357 -0.00001 0.00000 -0.00002 -0.00002 2.06355 + R29 2.63409 0.00001 0.00000 0.00005 0.00005 2.63413 + R30 2.05901 0.00001 0.00000 0.00000 0.00000 2.05901 + R31 2.79064 -0.00003 0.00000 -0.00005 -0.00005 2.79059 + R32 2.63571 0.00002 0.00000 0.00008 0.00008 2.63580 + R33 2.54336 -0.00000 0.00000 -0.00004 -0.00004 2.54332 + R34 2.62534 -0.00005 0.00000 -0.00013 -0.00013 2.62522 + R35 2.05908 0.00000 0.00000 -0.00000 -0.00000 2.05908 + R36 2.62864 0.00001 0.00000 0.00003 0.00003 2.62867 + R37 2.06388 0.00000 0.00000 0.00001 0.00001 2.06389 + R38 2.64051 -0.00003 0.00000 -0.00009 -0.00009 2.64041 + R39 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06232 + R40 2.53826 0.00005 0.00000 0.00013 0.00013 2.53839 + R41 2.81857 -0.00001 0.00000 -0.00004 -0.00004 2.81853 + R42 2.07933 0.00002 0.00000 0.00009 0.00009 2.07942 + R43 2.08140 0.00000 0.00000 -0.00003 -0.00003 2.08136 + R44 2.07373 0.00002 0.00000 0.00004 0.00004 2.07377 + R45 2.07921 0.00000 0.00000 -0.00003 -0.00003 2.07918 + R46 2.08155 -0.00000 0.00000 -0.00005 -0.00005 2.08150 + R47 2.07377 -0.00000 0.00000 -0.00001 -0.00001 2.07376 + A1 2.10237 0.00003 0.00000 0.00015 0.00015 2.10253 + A2 2.08831 -0.00004 0.00000 -0.00019 -0.00019 2.08812 + A3 1.89224 0.00007 0.00000 0.00215 0.00215 1.89439 + A4 2.09248 0.00001 0.00000 0.00004 0.00004 2.09251 + A5 0.97110 -0.00012 0.00000 -0.00078 -0.00078 0.97032 + A6 2.08305 -0.00008 0.00000 -0.00036 -0.00036 2.08269 + A7 2.10113 0.00009 0.00000 0.00064 0.00064 2.10177 + A8 2.09898 -0.00002 0.00000 -0.00028 -0.00028 2.09870 + A9 2.11880 0.00009 0.00000 0.00036 0.00036 2.11917 + A10 2.07764 -0.00003 0.00000 -0.00002 -0.00002 2.07762 + A11 2.08673 -0.00006 0.00000 -0.00034 -0.00034 2.08638 + A12 2.05964 -0.00002 0.00000 -0.00006 -0.00006 2.05957 + A13 2.10475 0.00010 0.00000 0.00036 0.00036 2.10512 + A14 2.11874 -0.00008 0.00000 -0.00030 -0.00030 2.11844 + A15 2.12012 -0.00000 0.00000 -0.00007 -0.00007 2.12005 + A16 2.10019 -0.00007 0.00000 -0.00025 -0.00025 2.09993 + A17 2.06277 0.00007 0.00000 0.00031 0.00031 2.06308 + A18 2.08170 -0.00002 0.00000 0.00000 0.00000 2.08170 + A19 2.11694 -0.00001 0.00000 -0.00041 -0.00041 2.11653 + A20 2.08455 0.00003 0.00000 0.00041 0.00041 2.08496 + A21 1.94702 -0.00001 0.00000 -0.00004 -0.00004 1.94698 + A22 1.93604 -0.00004 0.00000 -0.00032 -0.00032 1.93571 + A23 1.94308 -0.00002 0.00000 -0.00003 -0.00003 1.94306 + A24 1.87723 0.00001 0.00000 -0.00002 -0.00002 1.87722 + A25 1.88930 0.00003 0.00000 0.00022 0.00022 1.88952 + A26 1.86791 0.00003 0.00000 0.00020 0.00020 1.86812 + A27 1.91771 0.00004 0.00000 0.00234 0.00234 1.92005 + A28 1.23693 0.00000 0.00000 -0.00026 -0.00026 1.23668 + A29 1.31952 0.00002 0.00000 0.00019 0.00019 1.31971 + A30 1.96748 0.00004 0.00000 0.00132 0.00132 1.96880 + A31 0.89321 0.00001 0.00000 -0.00025 -0.00025 0.89296 + A32 1.56204 0.00002 0.00000 0.00104 0.00104 1.56308 + A33 2.42612 0.00000 0.00000 -0.00011 -0.00011 2.42601 + A34 2.42380 -0.00005 0.00000 0.00021 0.00021 2.42401 + A35 1.43094 0.00005 0.00000 0.00013 0.00013 1.43107 + A36 2.18788 0.00005 0.00000 0.00007 0.00007 2.18795 + A37 1.99350 -0.00003 0.00000 -0.00001 -0.00001 1.99349 + A38 2.10162 -0.00002 0.00000 -0.00004 -0.00004 2.10158 + A39 2.10306 -0.00002 0.00000 -0.00008 -0.00008 2.10298 + A40 2.04658 0.00001 0.00000 0.00007 0.00007 2.04664 + A41 2.13347 0.00001 0.00000 0.00001 0.00001 2.13348 + A42 2.08857 0.00001 0.00000 0.00006 0.00006 2.08863 + A43 2.08344 -0.00001 0.00000 0.00004 0.00004 2.08348 + A44 2.11113 -0.00001 0.00000 -0.00010 -0.00010 2.11103 + A45 2.07914 0.00002 0.00000 0.00005 0.00005 2.07918 + A46 2.10404 -0.00003 0.00000 -0.00017 -0.00017 2.10387 + A47 2.10000 0.00001 0.00000 0.00012 0.00012 2.10012 + A48 2.07068 -0.00002 0.00000 -0.00012 -0.00012 2.07056 + A49 2.10402 0.00002 0.00000 0.00010 0.00010 2.10412 + A50 2.10843 0.00000 0.00000 0.00002 0.00002 2.10845 + A51 2.12311 0.00003 0.00000 0.00013 0.00013 2.12324 + A52 2.00003 0.00001 0.00000 0.00001 0.00001 2.00004 + A53 2.15976 -0.00004 0.00000 -0.00015 -0.00015 2.15961 + A54 2.16075 -0.00004 0.00000 -0.00007 -0.00007 2.16067 + A55 1.99961 0.00003 0.00000 0.00003 0.00003 1.99964 + A56 2.12265 0.00001 0.00000 0.00005 0.00005 2.12270 + A57 2.07062 0.00000 0.00000 -0.00002 -0.00002 2.07060 + A58 2.10751 -0.00000 0.00000 -0.00002 -0.00002 2.10749 + A59 2.10506 0.00000 0.00000 0.00004 0.00004 2.10509 + A60 2.07948 0.00001 0.00000 0.00000 0.00000 2.07948 + A61 2.10021 0.00001 0.00000 0.00006 0.00006 2.10026 + A62 2.10349 -0.00001 0.00000 -0.00006 -0.00006 2.10343 + A63 2.08769 0.00001 0.00000 0.00004 0.00004 2.08773 + A64 2.11096 -0.00001 0.00000 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Displacement 0.014875 0.001800 NO + RMS Displacement 0.003034 0.001200 NO + Predicted change in Energy=-2.607366D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 07:57:54 2023, MaxMem= 4718592000 cpu: 14.8 elap: 0.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.440200 -0.945876 -2.185786 + 2 6 0 0.931223 -0.717187 -2.315405 + 3 6 0 1.822751 -1.476590 -1.564280 + 4 6 0 1.374483 -2.471665 -0.684927 + 5 6 0 -0.003798 -2.659400 -0.554389 + 6 6 0 -0.915198 -1.903023 -1.292394 + 7 1 0 1.301904 0.044715 -3.003476 + 8 1 0 2.895813 -1.293570 -1.669593 + 9 6 0 2.353393 -3.314598 0.077975 + 10 1 0 1.859408 -3.882183 0.878335 + 11 1 0 2.849498 -4.040463 -0.586981 + 12 1 0 3.145424 -2.697991 0.530541 + 13 1 0 -0.395715 -3.399704 0.147659 + 14 1 0 -1.984647 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7.708897 + 39 H 3.912039 6.087021 7.278668 7.296990 7.236988 + 40 H 5.554871 7.166550 8.602373 8.882290 8.865299 + 41 H 3.861897 5.773367 4.714264 3.161153 2.682389 + 42 H 5.276362 6.759704 5.774793 4.593564 4.194771 + 43 H 5.306803 6.429962 4.850839 3.331933 2.978565 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.771625 0.000000 + 13 H 3.388462 3.630243 0.000000 + 14 H 5.250543 5.437626 2.448630 0.000000 + 15 I 6.827403 6.886666 5.169712 3.123763 0.000000 + 16 Br 6.487016 6.064768 3.344678 3.402193 5.984289 + 17 Ni 6.042970 5.260948 3.536843 3.147076 4.709027 + 18 N 7.142411 6.358682 4.970081 3.744721 3.795083 + 19 C 8.259543 7.612491 5.842204 4.168086 3.795929 + 20 C 9.171874 8.516550 7.011801 5.199933 3.944703 + 21 C 9.051639 8.292583 7.366709 5.753322 4.069499 + 22 C 7.991884 7.103652 6.651722 5.421236 4.047898 + 23 C 6.972748 6.042807 5.424242 4.442814 3.909362 + 24 C 5.948994 4.797884 4.921558 4.633711 4.641871 + 25 C 6.010560 4.735970 5.756079 5.697235 5.354376 + 26 C 5.423943 3.931778 5.781705 6.279307 6.370791 + 27 C 4.723795 3.063786 4.995059 5.944429 6.716269 + 28 C 4.684697 3.217242 4.032010 4.926299 6.127930 + 29 N 5.326080 4.130953 4.001316 4.189212 5.094601 + 30 C 8.698947 8.200797 5.839880 4.076563 4.400141 + 31 H 10.111580 9.534396 7.803505 5.820058 4.450563 + 32 H 9.918586 9.175725 8.376092 6.696512 4.650879 + 33 H 8.120915 7.163765 7.220884 6.177976 4.618541 + 34 H 6.780520 5.610191 6.623529 6.297648 5.395368 + 35 H 5.828133 4.357006 6.667819 7.227546 7.109807 + 36 H 4.610787 2.847087 5.405969 6.699681 7.663213 + 37 C 4.597653 3.254522 3.670612 5.091544 6.957335 + 38 H 8.794320 8.179174 5.855233 4.473344 5.310455 + 39 H 8.090045 7.791923 5.096975 3.174993 3.917045 + 40 H 9.716534 9.266901 6.831059 4.908027 4.857663 + 41 H 4.221922 3.259768 2.678505 4.252766 6.482194 + 42 H 5.669504 4.340776 4.397831 5.607615 7.501564 + 43 H 4.316723 2.871876 4.132539 5.885947 7.776931 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.294074 0.000000 + 18 N 4.004187 1.979210 0.000000 + 19 C 4.509744 2.966123 1.343081 0.000000 + 20 C 5.906252 4.262520 2.379584 1.397681 0.000000 + 21 C 6.705329 4.740750 2.767734 2.410112 1.389927 + 22 C 6.348187 4.159596 2.393162 2.758314 2.396717 + 23 C 5.059801 2.813909 1.346800 2.334323 2.734468 + 24 C 5.055581 2.812283 2.376973 3.637395 4.207260 + 25 C 6.336987 4.156125 3.686907 4.854383 5.168716 + 26 C 6.689759 4.736538 4.765986 6.028721 6.484990 + 27 C 5.893699 4.260400 4.864129 6.200681 6.923534 + 28 C 4.505938 2.966997 3.936489 5.268956 6.197248 + 29 N 4.004279 1.980916 2.597925 3.935500 4.860816 + 30 C 3.918158 3.184798 2.421411 1.491379 2.530157 + 31 H 6.509187 5.120182 3.358453 2.154085 1.091094 + 32 H 7.783474 5.832018 3.859713 3.405252 2.160310 + 33 H 7.222161 4.968952 3.377072 3.847651 3.391045 + 34 H 7.208788 4.963975 4.102717 5.081906 5.099104 + 35 H 7.764412 5.827011 5.765885 6.986760 7.319604 + 36 H 6.496448 5.119061 5.908407 7.249235 8.007145 + 37 C 3.928124 3.189356 4.729755 5.974582 7.094673 + 38 H 3.388745 2.945188 2.695904 2.144587 3.289586 + 39 H 3.462026 3.082533 2.744816 2.135110 3.222243 + 40 H 4.856323 4.280221 3.345733 2.151226 2.645502 + 41 H 3.134380 2.829519 4.595739 5.751842 6.967672 + 42 H 3.775844 3.218065 4.788680 5.946427 7.098160 + 43 H 4.829891 4.270241 5.774958 7.042341 8.129753 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389850 0.000000 + 23 C 2.394062 1.393924 0.000000 + 24 C 3.779527 2.531822 1.476716 0.000000 + 25 C 4.413712 3.027724 2.533309 1.394803 0.000000 + 26 C 5.793770 4.411565 3.780127 2.394290 1.389205 + 27 C 6.482863 5.165594 4.207788 2.735168 2.397323 + 28 C 6.024164 4.850006 3.636543 2.334077 2.758197 + 29 N 4.762430 3.683461 2.375897 1.345867 2.392763 + 30 C 3.794322 4.248397 3.676694 4.786741 6.107676 + 31 H 2.163890 3.395012 3.825078 5.296469 6.249464 + 32 H 1.091983 2.157970 3.391104 4.682078 5.103195 + 33 H 2.158396 1.089584 2.164679 2.787584 2.742651 + 34 H 4.099191 2.744666 2.788842 2.164922 1.089619 + 35 H 6.489677 5.102058 4.683298 3.391674 2.157626 + 36 H 7.570417 6.245750 5.297067 3.825983 3.395555 + 37 C 7.149900 6.100365 4.783495 3.675556 4.248349 + 38 H 4.459536 4.747841 3.992677 4.902110 6.264399 + 39 H 4.392310 4.712413 4.007938 4.963291 6.294886 + 40 H 4.030224 4.788477 4.481738 5.719216 6.986896 + 41 H 7.179855 6.245428 4.876807 3.969746 4.741952 + 42 H 7.248137 6.291137 4.976569 4.025228 4.713831 + 43 H 8.105042 6.982646 5.716906 4.481511 4.791840 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391033 0.000000 + 28 C 2.410061 1.397247 0.000000 + 29 N 2.767239 2.379619 1.343259 0.000000 + 30 C 7.159492 7.104290 5.980228 4.732734 0.000000 + 31 H 7.573298 8.007323 7.245281 5.904572 2.746209 + 32 H 6.488102 7.315602 6.980675 5.761494 4.686433 + 33 H 4.094402 5.094239 5.077289 4.099878 5.337208 + 34 H 2.158432 3.392120 3.847548 3.376252 6.462916 + 35 H 1.092164 2.161189 3.405256 3.859382 8.178139 + 36 H 2.165002 1.091335 2.154561 3.359135 8.087125 + 37 C 3.795055 2.530262 1.491500 2.420887 6.360885 + 38 H 7.193670 6.981077 5.771624 4.625254 1.100383 + 39 H 7.264805 7.115935 5.947334 4.771151 1.101409 + 40 H 8.110795 8.136385 7.047205 5.778668 1.097389 + 41 H 4.472917 3.312823 2.142467 2.663702 5.952274 + 42 H 4.374701 3.193322 2.135479 2.774811 6.225647 + 43 H 4.037103 2.652583 2.152758 3.343727 7.449306 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506052 0.000000 + 33 H 4.307486 2.495201 0.000000 + 34 H 6.131205 4.586085 2.096379 0.000000 + 35 H 8.395617 7.061740 4.581612 2.495709 0.000000 + 36 H 9.088592 8.390386 6.125294 4.308571 2.506844 + 37 C 8.075838 8.166801 6.456617 5.337173 4.687505 + 38 H 3.565000 5.391118 5.812418 6.741983 8.244306 + 39 H 3.471878 5.303906 5.773542 6.720242 8.296936 + 40 H 2.400975 4.735778 5.865102 7.230723 9.100041 + 41 H 7.893758 8.233127 6.724663 5.805042 5.412122 + 42 H 8.031779 8.273052 6.717734 5.776070 5.278726 + 43 H 9.129315 9.093403 7.228076 5.868816 4.744360 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747644 0.000000 + 38 H 7.903365 5.966811 0.000000 + 39 H 8.058540 6.219785 1.757164 0.000000 + 40 H 9.137073 7.450001 1.795338 1.790142 0.000000 + 41 H 3.607890 1.100254 5.597492 5.643347 7.043419 + 42 H 3.423945 1.101481 5.662609 6.212790 7.280773 + 43 H 2.413383 1.097386 7.057230 7.273122 8.540595 + 41 42 43 + 41 H 0.000000 + 42 H 1.755441 0.000000 + 43 H 1.799187 1.788084 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 3.59D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.903690 -1.208074 -1.450266 + 2 6 0 0.522597 -2.479855 -1.017554 + 3 6 0 -0.798168 -2.886841 -1.177697 + 4 6 0 -1.753683 -2.050327 -1.770669 + 5 6 0 -1.350878 -0.773027 -2.168407 + 6 6 0 -0.033083 -0.342254 -2.009474 + 7 1 0 1.253753 -3.151520 -0.564102 + 8 1 0 -1.091422 -3.883892 -0.837197 + 9 6 0 -3.160753 -2.526517 -1.980950 + 10 1 0 -3.832735 -1.697420 -2.241309 + 11 1 0 -3.208592 -3.263001 -2.799772 + 12 1 0 -3.555354 -3.020380 -1.079438 + 13 1 0 -2.073368 -0.076535 -2.601333 + 14 1 0 0.244363 0.664002 -2.326538 + 15 53 0 2.892907 -0.609880 -1.268078 + 16 35 0 -1.989068 2.837461 -0.961704 + 17 28 0 -1.030604 1.326067 0.473501 + 18 7 0 0.704279 1.013494 1.373364 + 19 6 0 1.744416 1.863188 1.372751 + 20 6 0 2.927484 1.536455 2.041413 + 21 6 0 3.034324 0.313275 2.692807 + 22 6 0 1.955133 -0.562215 2.669406 + 23 6 0 0.794682 -0.174360 2.001614 + 24 6 0 -0.432930 -0.993329 1.947314 + 25 6 0 -0.536655 -2.273000 2.492437 + 26 6 0 -1.756997 -2.932386 2.415851 + 27 6 0 -2.834293 -2.295396 1.808686 + 28 6 0 -2.667860 -1.015021 1.274609 + 29 7 0 -1.476978 -0.397311 1.342263 + 30 6 0 1.582009 3.141346 0.621655 + 31 1 0 3.758279 2.243726 2.035795 + 32 1 0 3.954739 0.040153 3.213065 + 33 1 0 2.013557 -1.527065 3.172241 + 34 1 0 0.321959 -2.748055 2.966119 + 35 1 0 -1.868888 -3.935840 2.832245 + 36 1 0 -3.810126 -2.779995 1.746020 + 37 6 0 -3.789401 -0.265786 0.637928 + 38 1 0 0.678857 3.676149 0.952028 + 39 1 0 1.433542 2.931764 -0.449389 + 40 1 0 2.457946 3.791634 0.740497 + 41 1 0 -3.475838 0.151248 -0.330742 + 42 1 0 -4.065170 0.599788 1.260821 + 43 1 0 -4.674177 -0.900699 0.502605 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1758759 0.1332765 0.1186415 + Leave Link 202 at Tue Dec 19 07:57:54 2023, MaxMem= 4718592000 cpu: 0.6 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.4050419863 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0723260634 Hartrees. + Nuclear repulsion after empirical dispersion term = 3606.3327159229 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 07:57:54 2023, MaxMem= 4718592000 cpu: 0.7 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24500 LenP2D= 63778. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 07:57:55 2023, MaxMem= 4718592000 cpu: 20.1 elap: 0.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 07:57:55 2023, MaxMem= 4718592000 cpu: 1.7 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999999 -0.001021 -0.000085 0.000912 Ang= -0.16 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7793 S= 0.5146 + Leave Link 401 at Tue Dec 19 07:57:55 2023, MaxMem= 4718592000 cpu: 12.3 elap: 0.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.26021994576 + DIIS: error= 1.46D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.26021994576 IErMin= 1 ErrMin= 1.46D-04 + ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-05 BMatP= 7.83D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.470 Goal= None Shift= 0.000 + Gap= 0.444 Goal= None Shift= 0.000 + RMSDP=1.45D-05 MaxDP=9.84D-04 OVMax= 1.11D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.45D-05 CP: 1.00D+00 + E= -5223.26025024917 Delta-E= -0.000030303407 Rises=F Damp=F + DIIS: error= 2.18D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.26025024917 IErMin= 2 ErrMin= 2.18D-05 + ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 7.83D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.451D-01 0.105D+01 + Coeff: -0.451D-01 0.105D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.06D-06 MaxDP=2.21D-04 DE=-3.03D-05 OVMax= 7.09D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.01D-06 CP: 1.00D+00 1.04D+00 + E= -5223.26024921560 Delta-E= 0.000001033572 Rises=F Damp=F + DIIS: error= 9.24D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -5223.26025024917 IErMin= 2 ErrMin= 2.18D-05 + ErrMax= 9.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 2.12D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.534D-01 0.807D+00 0.246D+00 + Coeff: -0.534D-01 0.807D+00 0.246D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.34D-06 MaxDP=2.38D-04 DE= 1.03D-06 OVMax= 8.06D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.55D-06 CP: 1.00D+00 1.06D+00 5.68D-01 + E= -5223.26025078888 Delta-E= -0.000001573282 Rises=F Damp=F + DIIS: error= 2.43D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.26025078888 IErMin= 2 ErrMin= 2.18D-05 + ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 2.12D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.333D-01 0.423D+00 0.204D+00 0.406D+00 + Coeff: -0.333D-01 0.423D+00 0.204D+00 0.406D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.18D-06 MaxDP=6.27D-05 DE=-1.57D-06 OVMax= 2.24D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.31D-07 CP: 1.00D+00 1.08D+00 4.61D-01 4.90D-01 + E= -5223.26025096434 Delta-E= -0.000000175465 Rises=F Damp=F + DIIS: error= 4.61D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.26025096434 IErMin= 5 ErrMin= 4.61D-06 + ErrMax= 4.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-08 BMatP= 1.36D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.911D-02 0.932D-01 0.640D-01 0.231D+00 0.621D+00 + Coeff: -0.911D-02 0.932D-01 0.640D-01 0.231D+00 0.621D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.16D-07 MaxDP=2.21D-05 DE=-1.75D-07 OVMax= 6.77D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.21D-07 CP: 1.00D+00 1.08D+00 4.83D-01 6.02D-01 7.53D-01 + E= -5223.26025098031 Delta-E= -0.000000015971 Rises=F Damp=F + DIIS: error= 2.13D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26025098031 IErMin= 6 ErrMin= 2.13D-06 + ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 7.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.156D-04-0.151D-01 0.851D-02 0.710D-01 0.398D+00 0.537D+00 + Coeff: -0.156D-04-0.151D-01 0.851D-02 0.710D-01 0.398D+00 0.537D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.93D-07 MaxDP=1.13D-05 DE=-1.60D-08 OVMax= 4.25D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.23D-07 CP: 1.00D+00 1.08D+00 4.94D-01 6.02D-01 8.81D-01 + CP: 6.74D-01 + E= -5223.26025098642 Delta-E= -0.000000006108 Rises=F Damp=F + DIIS: error= 1.30D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26025098642 IErMin= 7 ErrMin= 1.30D-06 + ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 1.76D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.946D-03-0.186D-01-0.112D-02 0.163D-01 0.160D+00 0.298D+00 + Coeff-Com: 0.545D+00 + Coeff: 0.946D-03-0.186D-01-0.112D-02 0.163D-01 0.160D+00 0.298D+00 + Coeff: 0.545D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.70D-08 MaxDP=9.44D-06 DE=-6.11D-09 OVMax= 3.38D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 6.49D-08 CP: 1.00D+00 1.08D+00 4.95D-01 6.16D-01 8.96D-01 + CP: 7.70D-01 1.11D+00 + E= -5223.26025098812 Delta-E= -0.000000001693 Rises=F Damp=F + DIIS: error= 1.20D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.26025098812 IErMin= 8 ErrMin= 1.20D-06 + ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 2.21D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.510D-03-0.435D-02-0.253D-02-0.187D-01-0.587D-01-0.389D-01 + Coeff-Com: 0.267D+00 0.855D+00 + Coeff: 0.510D-03-0.435D-02-0.253D-02-0.187D-01-0.587D-01-0.389D-01 + Coeff: 0.267D+00 0.855D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.66D-08 MaxDP=1.51D-05 DE=-1.69D-09 OVMax= 5.42D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 4.67D-08 CP: 1.00D+00 1.08D+00 4.98D-01 6.18D-01 9.24D-01 + CP: 8.78D-01 1.64D+00 1.52D+00 + E= -5223.26025099024 Delta-E= -0.000000002123 Rises=F Damp=F + DIIS: error= 1.07D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26025099024 IErMin= 9 ErrMin= 1.07D-06 + ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-10 BMatP= 1.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.585D-03 0.156D-01-0.724D-03-0.290D-01-0.197D+00-0.321D+00 + Coeff-Com: -0.352D+00 0.569D+00 0.131D+01 + Coeff: -0.585D-03 0.156D-01-0.724D-03-0.290D-01-0.197D+00-0.321D+00 + Coeff: -0.352D+00 0.569D+00 0.131D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.84D-07 MaxDP=3.03D-05 DE=-2.12D-09 OVMax= 1.10D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.37D-08 CP: 1.00D+00 1.08D+00 4.99D-01 6.29D-01 9.67D-01 + CP: 1.05D+00 2.69D+00 3.00D+00 1.84D+00 + E= -5223.26025099335 Delta-E= -0.000000003116 Rises=F Damp=F + DIIS: error= 7.60D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26025099335 IErMin=10 ErrMin= 7.60D-07 + ErrMax= 7.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-10 BMatP= 6.71D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.824D-03 0.152D-01 0.974D-03-0.941D-02-0.108D+00-0.214D+00 + Coeff-Com: -0.460D+00-0.194D+00 0.987D+00 0.984D+00 + Coeff: -0.824D-03 0.152D-01 0.974D-03-0.941D-02-0.108D+00-0.214D+00 + Coeff: -0.460D+00-0.194D+00 0.987D+00 0.984D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.83D-07 MaxDP=2.99D-05 DE=-3.12D-09 OVMax= 1.12D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.30D-07 CP: 1.00D+00 1.08D+00 4.99D-01 6.37D-01 1.00D+00 + CP: 1.21D+00 3.00D+00 3.00D+00 3.00D+00 1.75D+00 + E= -5223.26025099538 Delta-E= -0.000000002028 Rises=F Damp=F + DIIS: error= 4.57D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26025099538 IErMin=11 ErrMin= 4.57D-07 + ErrMax= 4.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-10 BMatP= 4.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.277D-03 0.264D-02 0.105D-02 0.781D-02 0.241D-01 0.186D-01 + Coeff-Com: -0.130D+00-0.430D+00-0.630D-02 0.685D+00 0.828D+00 + Coeff: -0.277D-03 0.264D-02 0.105D-02 0.781D-02 0.241D-01 0.186D-01 + Coeff: -0.130D+00-0.430D+00-0.630D-02 0.685D+00 0.828D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.17D-07 MaxDP=1.88D-05 DE=-2.03D-09 OVMax= 7.36D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.64D-08 CP: 1.00D+00 1.08D+00 5.00D-01 6.39D-01 1.02D+00 + CP: 1.30D+00 3.00D+00 3.00D+00 3.00D+00 2.68D+00 + CP: 1.72D+00 + E= -5223.26025099605 Delta-E= -0.000000000664 Rises=F Damp=F + DIIS: error= 2.47D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.26025099605 IErMin=12 ErrMin= 2.47D-07 + ErrMax= 2.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-11 BMatP= 1.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.163D-03-0.478D-02 0.142D-03 0.959D-02 0.620D-01 0.106D+00 + Coeff-Com: 0.110D+00-0.219D+00-0.436D+00 0.442D-01 0.595D+00 0.733D+00 + Coeff: 0.163D-03-0.478D-02 0.142D-03 0.959D-02 0.620D-01 0.106D+00 + Coeff: 0.110D+00-0.219D+00-0.436D+00 0.442D-01 0.595D+00 0.733D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.46D-08 MaxDP=1.00D-05 DE=-6.64D-10 OVMax= 4.17D-05 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 2.32D-08 CP: 1.00D+00 1.08D+00 5.00D-01 6.40D-01 1.03D+00 + CP: 1.35D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.11D+00 1.39D+00 + E= -5223.26025099624 Delta-E= -0.000000000191 Rises=F Damp=F + DIIS: error= 1.52D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.26025099624 IErMin=13 ErrMin= 1.52D-07 + ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 8.51D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.134D-03-0.274D-02-0.301D-03 0.311D-02 0.217D-01 0.421D-01 + Coeff-Com: 0.763D-01-0.387D-02-0.196D+00-0.131D+00 0.982D-01 0.342D+00 + Coeff-Com: 0.750D+00 + Coeff: 0.134D-03-0.274D-02-0.301D-03 0.311D-02 0.217D-01 0.421D-01 + Coeff: 0.763D-01-0.387D-02-0.196D+00-0.131D+00 0.982D-01 0.342D+00 + Coeff: 0.750D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.14D-08 MaxDP=2.84D-06 DE=-1.91D-10 OVMax= 1.35D-05 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 1.28D-08 CP: 1.00D+00 1.08D+00 5.00D-01 6.39D-01 1.03D+00 + CP: 1.36D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.21D+00 1.55D+00 1.34D+00 + E= -5223.26025099628 Delta-E= -0.000000000038 Rises=F Damp=F + DIIS: error= 1.16D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.26025099628 IErMin=14 ErrMin= 1.16D-07 + ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 2.26D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.719D-05 0.856D-03-0.352D-03-0.240D-02-0.186D-01-0.294D-01 + Coeff-Com: -0.138D-01 0.107D+00 0.106D+00-0.101D+00-0.228D+00-0.166D+00 + Coeff-Com: 0.407D+00 0.938D+00 + Coeff: -0.719D-05 0.856D-03-0.352D-03-0.240D-02-0.186D-01-0.294D-01 + Coeff: -0.138D-01 0.107D+00 0.106D+00-0.101D+00-0.228D+00-0.166D+00 + Coeff: 0.407D+00 0.938D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.80D-08 MaxDP=2.01D-06 DE=-3.82D-11 OVMax= 1.02D-05 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 7.50D-09 CP: 1.00D+00 1.08D+00 5.00D-01 6.39D-01 1.04D+00 + CP: 1.37D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.27D+00 1.64D+00 1.80D+00 1.69D+00 + E= -5223.26025099623 Delta-E= 0.000000000049 Rises=F Damp=F + DIIS: error= 9.36D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=14 EnMin= -5223.26025099628 IErMin=15 ErrMin= 9.36D-08 + ErrMax= 9.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-12 BMatP= 1.23D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.537D-04 0.140D-02-0.138D-03-0.191D-02-0.161D-01-0.277D-01 + Coeff-Com: -0.341D-01 0.452D-01 0.118D+00 0.753D-02-0.131D+00-0.198D+00 + Coeff-Com: -0.131D+00 0.377D+00 0.990D+00 + Coeff: -0.537D-04 0.140D-02-0.138D-03-0.191D-02-0.161D-01-0.277D-01 + Coeff: -0.341D-01 0.452D-01 0.118D+00 0.753D-02-0.131D+00-0.198D+00 + Coeff: -0.131D+00 0.377D+00 0.990D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.35D-08 MaxDP=1.54D-06 DE= 4.91D-11 OVMax= 6.39D-06 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 4.82D-09 CP: 1.00D+00 1.08D+00 5.00D-01 6.39D-01 1.04D+00 + CP: 1.37D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.29D+00 1.70D+00 2.09D+00 2.32D+00 1.76D+00 + E= -5223.26025099627 Delta-E= -0.000000000044 Rises=F Damp=F + DIIS: error= 7.08D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=14 EnMin= -5223.26025099628 IErMin=16 ErrMin= 7.08D-08 + ErrMax= 7.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-12 BMatP= 6.23D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.322D-04 0.320D-03 0.929D-04 0.624D-03 0.299D-02 0.335D-02 + Coeff-Com: -0.142D-01-0.561D-01 0.167D-02 0.897D-01 0.894D-01-0.709D-02 + Coeff-Com: -0.407D+00-0.476D+00 0.651D+00 0.112D+01 + Coeff: -0.322D-04 0.320D-03 0.929D-04 0.624D-03 0.299D-02 0.335D-02 + Coeff: -0.142D-01-0.561D-01 0.167D-02 0.897D-01 0.894D-01-0.709D-02 + Coeff: -0.407D+00-0.476D+00 0.651D+00 0.112D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.59D-08 MaxDP=2.11D-06 DE=-4.37D-11 OVMax= 7.34D-06 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 3.65D-09 CP: 1.00D+00 1.08D+00 5.00D-01 6.39D-01 1.03D+00 + CP: 1.37D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.31D+00 1.76D+00 2.38D+00 2.99D+00 2.97D+00 + CP: 2.03D+00 + E= -5223.26025099637 Delta-E= -0.000000000095 Rises=F Damp=F + DIIS: error= 4.64D-08 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -5223.26025099637 IErMin=17 ErrMin= 4.64D-08 + ErrMax= 4.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 3.93D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.137D-04-0.682D-03 0.178D-03 0.151D-02 0.121D-01 0.198D-01 + Coeff-Com: 0.138D-01-0.640D-01-0.767D-01 0.517D-01 0.141D+00 0.124D+00 + Coeff-Com: -0.166D+00-0.535D+00-0.237D+00 0.685D+00 0.103D+01 + Coeff: 0.137D-04-0.682D-03 0.178D-03 0.151D-02 0.121D-01 0.198D-01 + Coeff: 0.138D-01-0.640D-01-0.767D-01 0.517D-01 0.141D+00 0.124D+00 + Coeff: -0.166D+00-0.535D+00-0.237D+00 0.685D+00 0.103D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.32D-08 MaxDP=1.92D-06 DE=-9.46D-11 OVMax= 6.39D-06 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 9.92D-09 CP: 1.00D+00 1.08D+00 5.00D-01 6.39D-01 1.04D+00 + CP: 1.37D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.33D+00 1.79D+00 2.58D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 1.81D+00 + E= -5223.26025099629 Delta-E= 0.000000000075 Rises=F Damp=F + DIIS: error= 2.55D-08 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=17 EnMin= -5223.26025099637 IErMin=18 ErrMin= 2.55D-08 + ErrMax= 2.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-13 BMatP= 1.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.182D-04-0.444D-03 0.103D-03 0.358D-03 0.481D-02 0.844D-02 + Coeff-Com: 0.128D-01-0.779D-02-0.394D-01-0.127D-01 0.329D-01 0.661D-01 + Coeff-Com: 0.853D-01-0.739D-01-0.384D+00-0.101D+00 0.536D+00 0.872D+00 + Coeff: 0.182D-04-0.444D-03 0.103D-03 0.358D-03 0.481D-02 0.844D-02 + Coeff: 0.128D-01-0.779D-02-0.394D-01-0.127D-01 0.329D-01 0.661D-01 + Coeff: 0.853D-01-0.739D-01-0.384D+00-0.101D+00 0.536D+00 0.872D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.32D-09 MaxDP=9.46D-07 DE= 7.46D-11 OVMax= 3.00D-06 + + SCF Done: E(UPBE1PBE) = -5223.26025100 A.U. after 18 cycles + NFock= 18 Conv=0.63D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + = 0.00000000000 + KE= 5.024883736213D+03 PE=-1.955568181312D+04 EE= 5.701205109983D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7794, after 0.7504 + Leave Link 502 at Tue Dec 19 07:59:33 2023, MaxMem= 4718592000 cpu: 3511.7 elap: 98.2 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24500 LenP2D= 63778. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 07:59:35 2023, MaxMem= 4718592000 cpu: 30.2 elap: 1.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 07:59:35 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 07:59:50 2023, MaxMem= 4718592000 cpu: 526.5 elap: 14.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 8.59650568D-01-2.60109750D+00 2.07241454D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000134156 0.000011495 -0.000140360 + 2 6 -0.000125658 0.000032252 -0.000011347 + 3 6 -0.000019706 -0.000089532 0.000098885 + 4 6 0.000123671 0.000050823 -0.000046805 + 5 6 -0.000138719 0.000026735 -0.000046476 + 6 6 -0.000074838 0.000010969 0.000136807 + 7 1 0.000012021 -0.000026837 -0.000001753 + 8 1 0.000004255 0.000011285 -0.000009357 + 9 6 -0.000004471 -0.000008052 0.000020840 + 10 1 -0.000002086 -0.000000210 -0.000012506 + 11 1 0.000000857 -0.000004792 -0.000004944 + 12 1 -0.000010550 -0.000005919 -0.000011446 + 13 1 0.000039812 0.000004419 -0.000001374 + 14 1 0.000057964 -0.000016015 -0.000015607 + 15 53 0.000017896 -0.000011034 0.000019271 + 16 35 -0.000013217 -0.000007359 0.000109821 + 17 28 0.000044325 -0.000006117 -0.000370775 + 18 7 -0.000021981 -0.000010983 0.000207028 + 19 6 -0.000040528 0.000040251 -0.000090114 + 20 6 -0.000007100 -0.000030371 0.000025814 + 21 6 0.000040679 0.000000638 -0.000005813 + 22 6 -0.000020851 0.000023270 -0.000007240 + 23 6 0.000016352 -0.000018258 -0.000007344 + 24 6 -0.000040529 -0.000011405 -0.000014033 + 25 6 0.000011023 -0.000012409 -0.000013602 + 26 6 -0.000004677 0.000018989 -0.000017025 + 27 6 -0.000017826 -0.000034364 -0.000014054 + 28 6 0.000069653 -0.000014250 -0.000059750 + 29 7 -0.000010423 0.000061297 0.000248693 + 30 6 0.000004295 -0.000002389 0.000000602 + 31 1 -0.000001445 -0.000004975 -0.000004245 + 32 1 -0.000006718 -0.000000971 0.000002898 + 33 1 0.000001662 -0.000001382 0.000002454 + 34 1 0.000000536 0.000003824 0.000003808 + 35 1 0.000000844 -0.000002826 0.000001181 + 36 1 -0.000000572 0.000001435 -0.000000213 + 37 6 -0.000000353 0.000034113 0.000040999 + 38 1 -0.000002951 0.000002725 0.000005335 + 39 1 0.000001159 -0.000004411 0.000014404 + 40 1 -0.000001122 -0.000000689 -0.000007343 + 41 1 0.000016292 -0.000008412 -0.000006298 + 42 1 -0.000028436 -0.000004189 -0.000022346 + 43 1 -0.000002695 0.000003628 0.000003332 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000370775 RMS 0.000058656 + Leave Link 716 at Tue Dec 19 07:59:50 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000088946 RMS 0.000022881 + Search for a local minimum. + Step number 13 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 9 10 11 + 12 13 + DE= -3.49D-06 DEPred=-2.61D-06 R= 1.34D+00 + TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 8.2861D-01 8.2160D-02 + Trust test= 1.34D+00 RLast= 2.74D-02 DXMaxT set to 4.93D-01 + ITU= 1 1 1 1 1 1 1 1 1 -1 0 1 0 + Eigenvalues --- 0.00056 0.00257 0.00870 0.00884 0.01032 + Eigenvalues --- 0.01569 0.01684 0.01703 0.01736 0.01803 + Eigenvalues --- 0.01953 0.02022 0.02032 0.02061 0.02078 + Eigenvalues --- 0.02101 0.02114 0.02134 0.02162 0.02167 + Eigenvalues --- 0.02180 0.02183 0.02187 0.02200 0.02204 + Eigenvalues --- 0.02216 0.02222 0.02274 0.02286 0.02372 + Eigenvalues --- 0.02595 0.03187 0.04541 0.06696 0.07107 + Eigenvalues --- 0.07159 0.07183 0.07228 0.07498 0.07517 + Eigenvalues --- 0.09406 0.11541 0.12262 0.13582 0.13820 + Eigenvalues --- 0.14594 0.14845 0.15828 0.15965 0.15997 + Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 + Eigenvalues --- 0.16005 0.16007 0.16026 0.16031 0.16087 + Eigenvalues --- 0.16179 0.17971 0.20075 0.21313 0.22033 + Eigenvalues --- 0.22114 0.22161 0.23168 0.23534 0.23734 + Eigenvalues --- 0.24565 0.24750 0.24894 0.24918 0.25025 + Eigenvalues --- 0.25148 0.27793 0.32433 0.33257 0.33269 + Eigenvalues --- 0.33313 0.33367 0.33457 0.33536 0.33542 + Eigenvalues --- 0.33666 0.33733 0.33875 0.33903 0.33992 + Eigenvalues --- 0.34158 0.34564 0.34567 0.34686 0.34737 + Eigenvalues --- 0.34809 0.34926 0.35342 0.35636 0.40093 + Eigenvalues --- 0.41509 0.42065 0.42202 0.42716 0.43222 + Eigenvalues --- 0.43671 0.44257 0.45574 0.46174 0.46229 + Eigenvalues --- 0.46334 0.47096 0.47148 0.49659 0.52783 + Eigenvalues --- 0.52886 0.55064 0.55270 + RFO step: Lambda=-2.51884029D-06 EMin= 5.61223280D-04 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00233341 RMS(Int)= 0.00000300 + Iteration 2 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000026 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 + ITry= 1 IFail=0 DXMaxC= 1.06D-02 DCOld= 1.00D+10 DXMaxT= 4.93D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63879 -0.00009 0.00000 -0.00047 -0.00047 2.63832 + R2 2.63202 0.00006 0.00000 0.00033 0.00033 2.63235 + R3 3.94044 -0.00002 0.00000 -0.00032 -0.00032 3.94012 + R4 7.03634 0.00004 0.00000 -0.00295 -0.00295 7.03339 + R5 2.62917 0.00005 0.00000 0.00027 0.00027 2.62944 + R6 2.06261 -0.00001 0.00000 -0.00014 -0.00014 2.06247 + R7 2.64857 -0.00008 0.00000 -0.00049 -0.00049 2.64809 + R8 2.06668 0.00001 0.00000 0.00005 0.00005 2.06673 + R9 2.64017 0.00006 0.00000 0.00017 0.00017 2.64034 + R10 2.83511 -0.00001 0.00000 -0.00002 -0.00002 2.83508 + R11 2.63711 -0.00006 0.00000 -0.00033 -0.00033 2.63677 + R12 2.06536 -0.00002 0.00000 -0.00017 -0.00017 2.06519 + R13 2.06150 -0.00006 0.00000 -0.00056 -0.00056 2.06094 + R14 2.07590 -0.00001 0.00000 -0.00002 -0.00002 2.07589 + R15 2.08313 0.00001 0.00000 0.00005 0.00005 2.08318 + R16 2.08070 -0.00002 0.00000 -0.00008 -0.00008 2.08062 + R17 8.89877 -0.00000 0.00000 -0.00220 -0.00220 8.89657 + R18 4.33517 0.00005 0.00000 0.00028 0.00028 4.33546 + R19 3.74017 -0.00008 0.00000 -0.00056 -0.00056 3.73960 + R20 3.74339 0.00000 0.00000 -0.00019 -0.00019 3.74320 + R21 2.53805 0.00005 0.00000 0.00015 0.00015 2.53821 + R22 2.54508 0.00000 0.00000 -0.00001 -0.00001 2.54507 + R23 2.64123 -0.00003 0.00000 -0.00011 -0.00011 2.64112 + R24 2.81830 0.00000 0.00000 -0.00001 -0.00001 2.81828 + R25 2.62658 0.00002 0.00000 0.00009 0.00009 2.62667 + R26 2.06187 0.00000 0.00000 0.00001 0.00001 2.06188 + R27 2.62644 -0.00002 0.00000 -0.00009 -0.00009 2.62635 + R28 2.06355 -0.00000 0.00000 -0.00001 -0.00001 2.06354 + R29 2.63413 0.00001 0.00000 0.00005 0.00005 2.63418 + R30 2.05901 0.00000 0.00000 -0.00000 -0.00000 2.05901 + R31 2.79059 -0.00000 0.00000 -0.00004 -0.00004 2.79055 + R32 2.63580 0.00001 0.00000 0.00006 0.00006 2.63586 + R33 2.54332 0.00001 0.00000 -0.00001 -0.00001 2.54331 + R34 2.62522 -0.00001 0.00000 -0.00007 -0.00007 2.62514 + R35 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 + R36 2.62867 0.00001 0.00000 0.00004 0.00004 2.62871 + R37 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 + R38 2.64041 -0.00002 0.00000 -0.00008 -0.00008 2.64033 + R39 2.06232 -0.00000 0.00000 0.00000 0.00000 2.06232 + R40 2.53839 0.00000 0.00000 0.00008 0.00008 2.53847 + R41 2.81853 -0.00000 0.00000 -0.00002 -0.00002 2.81850 + R42 2.07942 0.00001 0.00000 0.00005 0.00005 2.07948 + R43 2.08136 -0.00000 0.00000 -0.00003 -0.00003 2.08134 + R44 2.07377 0.00000 0.00000 0.00002 0.00002 2.07379 + R45 2.07918 -0.00000 0.00000 -0.00002 -0.00002 2.07916 + R46 2.08150 -0.00001 0.00000 -0.00005 -0.00005 2.08145 + R47 2.07376 -0.00000 0.00000 -0.00001 -0.00001 2.07375 + A1 2.10253 0.00001 0.00000 0.00007 0.00007 2.10260 + A2 2.08812 -0.00001 0.00000 -0.00000 -0.00000 2.08812 + A3 1.89439 0.00003 0.00000 0.00091 0.00091 1.89530 + A4 2.09251 0.00000 0.00000 -0.00007 -0.00007 2.09244 + A5 0.97032 -0.00003 0.00000 -0.00129 -0.00129 0.96903 + A6 2.08269 -0.00000 0.00000 -0.00017 -0.00017 2.08252 + A7 2.10177 0.00002 0.00000 0.00042 0.00042 2.10219 + A8 2.09870 -0.00002 0.00000 -0.00025 -0.00025 2.09845 + A9 2.11917 0.00001 0.00000 0.00019 0.00019 2.11936 + A10 2.07762 -0.00002 0.00000 -0.00011 -0.00011 2.07751 + A11 2.08638 0.00001 0.00000 -0.00008 -0.00008 2.08630 + A12 2.05957 -0.00001 0.00000 -0.00006 -0.00006 2.05951 + A13 2.10512 0.00004 0.00000 0.00023 0.00023 2.10535 + A14 2.11844 -0.00002 0.00000 -0.00017 -0.00017 2.11828 + A15 2.12005 0.00001 0.00000 0.00000 0.00000 2.12005 + A16 2.09993 -0.00004 0.00000 -0.00029 -0.00029 2.09964 + A17 2.06308 0.00003 0.00000 0.00029 0.00029 2.06337 + A18 2.08170 -0.00002 0.00000 -0.00003 -0.00003 2.08167 + A19 2.11653 0.00002 0.00000 -0.00017 -0.00017 2.11635 + A20 2.08496 -0.00000 0.00000 0.00021 0.00021 2.08516 + A21 1.94698 -0.00001 0.00000 -0.00005 -0.00005 1.94693 + A22 1.93571 -0.00000 0.00000 -0.00019 -0.00019 1.93552 + A23 1.94306 -0.00000 0.00000 -0.00000 -0.00000 1.94305 + A24 1.87722 0.00000 0.00000 0.00008 0.00008 1.87729 + A25 1.88952 0.00001 0.00000 0.00014 0.00014 1.88966 + A26 1.86812 0.00000 0.00000 0.00004 0.00004 1.86816 + A27 1.92005 -0.00000 0.00000 0.00176 0.00176 1.92182 + A28 1.23668 0.00004 0.00000 0.00039 0.00039 1.23707 + A29 1.31971 0.00006 0.00000 0.00036 0.00036 1.32007 + A30 1.96880 0.00002 0.00000 0.00198 0.00198 1.97078 + A31 0.89296 0.00003 0.00000 -0.00002 -0.00002 0.89293 + A32 1.56308 0.00005 0.00000 -0.00005 -0.00005 1.56303 + A33 2.42601 0.00000 0.00000 -0.00010 -0.00010 2.42591 + A34 2.42401 -0.00004 0.00000 0.00008 0.00008 2.42409 + A35 1.43107 0.00004 0.00000 0.00024 0.00024 1.43131 + A36 2.18795 0.00003 0.00000 0.00017 0.00017 2.18812 + A37 1.99349 -0.00002 0.00000 -0.00010 -0.00010 1.99339 + A38 2.10158 -0.00001 0.00000 -0.00007 -0.00007 2.10152 + A39 2.10298 0.00000 0.00000 -0.00003 -0.00003 2.10295 + A40 2.04664 -0.00001 0.00000 -0.00000 -0.00000 2.04664 + A41 2.13348 0.00001 0.00000 0.00004 0.00004 2.13352 + A42 2.08863 0.00000 0.00000 0.00005 0.00005 2.08868 + A43 2.08348 -0.00000 0.00000 0.00001 0.00001 2.08349 + A44 2.11103 -0.00000 0.00000 -0.00006 -0.00006 2.11098 + A45 2.07918 0.00000 0.00000 0.00001 0.00001 2.07920 + A46 2.10387 -0.00001 0.00000 -0.00011 -0.00011 2.10376 + A47 2.10012 0.00001 0.00000 0.00010 0.00010 2.10022 + A48 2.07056 0.00000 0.00000 -0.00005 -0.00005 2.07051 + A49 2.10412 0.00000 0.00000 0.00007 0.00007 2.10419 + A50 2.10845 -0.00000 0.00000 -0.00001 -0.00001 2.10844 + A51 2.12324 -0.00000 0.00000 0.00008 0.00008 2.12332 + A52 2.00004 0.00001 0.00000 0.00002 0.00002 2.00006 + A53 2.15961 -0.00001 0.00000 -0.00011 -0.00011 2.15951 + A54 2.16067 -0.00001 0.00000 -0.00007 -0.00007 2.16061 + A55 1.99964 0.00002 0.00000 0.00005 0.00005 1.99969 + A56 2.12270 -0.00000 0.00000 0.00002 0.00002 2.12271 + A57 2.07060 0.00000 0.00000 -0.00001 -0.00001 2.07059 + A58 2.10749 -0.00000 0.00000 -0.00001 -0.00001 2.10748 + A59 2.10509 -0.00000 0.00000 0.00001 0.00001 2.10511 + A60 2.07948 -0.00000 0.00000 0.00000 0.00000 2.07948 + A61 2.10026 0.00000 0.00000 0.00005 0.00005 2.10031 + A62 2.10343 -0.00000 0.00000 -0.00005 -0.00005 2.10338 + A63 2.08773 -0.00000 0.00000 0.00001 0.00001 2.08774 + A64 2.11089 0.00000 0.00000 -0.00003 -0.00003 2.11086 + A65 2.08456 0.00000 0.00000 0.00002 0.00002 2.08458 + A66 2.10336 0.00001 0.00000 0.00001 0.00001 2.10338 + A67 2.13402 0.00003 0.00000 0.00014 0.00014 2.13416 + A68 2.04559 -0.00003 0.00000 -0.00015 -0.00015 2.04544 + A69 1.99066 -0.00005 0.00000 -0.00027 -0.00027 1.99039 + A70 2.18678 0.00006 0.00000 0.00026 0.00026 2.18704 + A71 2.10219 -0.00000 0.00000 -0.00005 -0.00005 2.10215 + A72 1.93339 -0.00000 0.00000 0.00008 0.00008 1.93347 + A73 1.91914 0.00001 0.00000 0.00008 0.00008 1.91922 + A74 1.94593 -0.00000 0.00000 -0.00010 -0.00010 1.94583 + A75 1.84814 -0.00001 0.00000 -0.00009 -0.00009 1.84805 + A76 1.91200 0.00000 0.00000 -0.00002 -0.00002 1.91197 + A77 1.90251 0.00000 0.00000 0.00005 0.00005 1.90256 + A78 1.93042 -0.00001 0.00000 -0.00010 -0.00010 1.93032 + A79 1.91943 -0.00000 0.00000 0.00008 0.00008 1.91950 + A80 1.94795 0.00001 0.00000 0.00003 0.00003 1.94798 + A81 1.84561 -0.00000 0.00000 -0.00022 -0.00022 1.84539 + A82 1.91825 -0.00001 0.00000 -0.00019 -0.00019 1.91807 + A83 1.89920 0.00001 0.00000 0.00039 0.00039 1.89959 + D1 0.02501 0.00002 0.00000 -0.00029 -0.00029 0.02472 + D2 -3.12360 0.00001 0.00000 0.00001 0.00001 -3.12360 + D3 -3.10924 0.00001 0.00000 -0.00026 -0.00026 -3.10949 + D4 0.02534 -0.00001 0.00000 0.00004 0.00004 0.02538 + D5 1.07895 0.00000 0.00000 -0.00133 -0.00133 1.07762 + D6 -2.06966 -0.00001 0.00000 -0.00104 -0.00104 -2.07070 + D7 -0.03172 -0.00002 0.00000 0.00002 0.00002 -0.03170 + D8 3.11177 0.00000 0.00000 0.00039 0.00039 3.11216 + D9 3.10251 -0.00001 0.00000 -0.00002 -0.00002 3.10249 + D10 -0.03718 0.00002 0.00000 0.00036 0.00036 -0.03683 + D11 -1.64681 -0.00004 0.00000 -0.00044 -0.00044 -1.64724 + D12 1.49669 -0.00001 0.00000 -0.00006 -0.00006 1.49662 + D13 -2.26663 0.00005 0.00000 0.00165 0.00165 -2.26498 + D14 1.63647 0.00004 0.00000 0.00191 0.00191 1.63837 + D15 0.12887 0.00002 0.00000 0.00186 0.00186 0.13073 + D16 -0.26406 0.00004 0.00000 0.00112 0.00112 -0.26293 + 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Maximum Displacement 0.010614 0.001800 NO + RMS Displacement 0.002333 0.001200 NO + Predicted change in Energy=-1.259522D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 07:59:50 2023, MaxMem= 4718592000 cpu: 6.7 elap: 0.3 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.439140 -0.945120 -2.185650 + 2 6 0 0.932336 -0.718573 -2.315764 + 3 6 0 1.822856 -1.478839 -1.564049 + 4 6 0 1.373486 -2.472573 -0.684152 + 5 6 0 -0.005122 -2.658414 -0.553411 + 6 6 0 -0.915455 -1.901172 -1.291514 + 7 1 0 1.304352 0.042254 -3.004188 + 8 1 0 2.896183 -1.297343 -1.669555 + 9 6 0 2.351124 -3.316456 0.079306 + 10 1 0 1.855530 -3.886164 0.877145 + 11 1 0 2.849286 -4.040455 -0.586189 + 12 1 0 3.141606 -2.700295 0.535074 + 13 1 0 -0.397651 -3.397710 0.149217 + 14 1 0 -1.984872 -2.069666 -1.159735 + 15 53 0 -1.779857 0.148294 -3.349365 + 16 35 0 -2.647558 -1.983926 2.176938 + 17 28 0 -1.431330 -0.232605 1.330101 + 18 7 0 -1.714856 1.390986 0.234809 + 19 6 0 -2.908529 1.864937 -0.158379 + 20 6 0 -2.990413 3.023742 -0.935433 + 21 6 0 -1.825849 3.676797 -1.321874 + 22 6 0 -0.597814 3.163631 -0.921699 + 23 6 0 -0.579150 2.014847 -0.132368 + 24 6 0 0.656661 1.402471 0.395266 + 25 6 0 1.939145 1.862523 0.096681 + 26 6 0 3.027073 1.230121 0.685119 + 27 6 0 2.804025 0.168936 1.556421 + 28 6 0 1.496324 -0.251441 1.812118 + 29 7 0 0.455722 0.359884 1.222298 + 30 6 0 -4.118289 1.096625 0.254379 + 31 1 0 -3.969967 3.397189 -1.237938 + 32 1 0 -1.873098 4.578887 -1.935400 + 33 1 0 0.329628 3.656621 -1.211534 + 34 1 0 2.086093 2.698708 -0.586306 + 35 1 0 4.043566 1.566461 0.469615 + 36 1 0 3.636254 -0.338951 2.046786 + 37 6 0 1.187390 -1.362244 2.758274 + 38 1 0 -4.132598 0.946980 1.344474 + 39 1 0 -4.092432 0.088317 -0.188021 + 40 1 0 -5.041122 1.600967 -0.059161 + 41 1 0 0.487675 -2.077341 2.300481 + 42 1 0 0.671203 -0.966765 3.647293 + 43 1 0 2.097582 -1.884123 3.079887 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396137 0.000000 + 3 C 2.405798 1.391440 0.000000 + 4 C 2.805926 2.435834 1.401306 0.000000 + 5 C 2.405816 2.783469 2.398810 1.397208 0.000000 + 6 C 1.392979 2.421149 2.784059 2.436111 1.395320 + 7 H 2.164411 1.091413 2.157909 3.422236 3.874873 + 8 H 3.393345 2.146917 1.093665 2.161201 3.393503 + 9 C 4.305675 3.807666 2.521214 1.500261 2.526905 + 10 H 4.826589 4.591360 3.428660 2.160615 2.648752 + 11 H 4.790941 4.207258 2.927737 2.155420 3.171554 + 12 H 4.827496 4.115261 2.763580 2.159773 3.329933 + 13 H 3.386521 3.875922 3.398235 2.165019 1.092851 + 14 H 2.169423 3.416425 3.874447 3.415711 2.152594 + 15 I 2.085021 3.029155 4.337563 4.890386 4.341043 + 16 Br 4.998841 5.882273 5.851043 4.959174 3.859043 + 17 Ni 3.721912 4.372118 4.529783 4.116025 3.386184 + 18 N 3.597703 4.238311 4.897671 5.030847 4.465660 + 19 C 4.254896 5.106964 5.961774 6.117686 5.389484 + 20 C 4.880974 5.594479 6.620872 7.022551 6.429992 + 21 C 4.902162 5.283435 6.320782 6.961120 6.636301 + 22 C 4.301696 4.399577 5.274920 5.975721 5.863713 + 23 C 3.605132 3.810957 4.474951 4.924855 4.727172 + 24 C 3.656924 3.453188 3.674353 4.085944 4.222408 + 25 C 4.329911 3.673637 3.733128 4.441027 4.964037 + 26 C 4.998762 4.146159 3.721205 4.280093 5.084179 + 27 C 5.075661 4.391435 3.662675 3.747556 4.509613 + 28 C 4.495482 4.192339 3.607164 3.343633 3.693723 + 29 N 3.757383 3.729358 3.607449 3.535485 3.532088 + 30 C 4.864011 5.950579 6.725838 6.616615 5.627698 + 31 H 5.676315 6.491054 7.578839 7.956964 7.270413 + 32 H 5.712575 6.006514 7.105914 7.863142 7.601168 + 33 H 4.766123 4.552461 5.359752 6.239775 6.358054 + 34 H 4.712981 3.999999 4.298509 5.221066 5.750915 + 35 H 5.783867 4.760196 4.282662 4.977379 5.940373 + 36 H 5.906758 5.146564 4.198320 4.138899 5.039896 + 37 C 5.221300 5.121057 4.370342 3.621845 3.750920 + 38 H 5.448252 6.467222 7.057728 6.791584 5.799732 + 39 H 4.290112 5.516036 6.272165 6.056448 4.938030 + 40 H 5.672985 6.793727 7.672293 7.624404 6.614220 + 41 H 4.718716 4.832566 4.132252 3.138296 2.953845 + 42 H 5.937723 5.973930 5.361587 4.639189 4.578756 + 43 H 5.919676 5.641751 4.669676 3.877960 4.268694 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411408 0.000000 + 8 H 3.877642 2.471779 0.000000 + 9 C 3.814802 4.678098 2.726246 0.000000 + 10 H 4.040004 5.549866 3.777649 1.098512 0.000000 + 11 H 4.387173 4.990195 2.949668 1.102372 1.775586 + 12 H 4.520483 4.839778 2.624670 1.101017 1.782495 + 13 H 2.140900 4.967307 4.309155 2.750865 2.417704 + 14 H 1.090601 4.322177 4.968008 4.678736 4.711394 + 15 I 3.030224 3.105276 5.174648 6.389467 6.881590 + 16 Br 3.877782 6.824007 6.782328 5.582340 5.058239 + 17 Ni 3.150097 5.132794 5.372055 5.038014 4.935293 + 18 N 3.715778 4.628800 5.667044 6.222249 6.403793 + 19 C 4.409073 5.400849 6.780734 7.386967 7.539479 + 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3.907550 6.087544 7.277069 7.292692 7.232520 + 40 H 5.550207 7.167134 8.601998 8.879500 8.862793 + 41 H 3.860342 5.770542 4.708555 3.153009 2.677453 + 42 H 5.270902 6.757307 5.773100 4.590611 4.195145 + 43 H 5.309221 6.430872 4.851729 3.334568 2.986441 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.771640 0.000000 + 13 H 3.390655 3.627894 0.000000 + 14 H 5.251862 5.436069 2.448740 0.000000 + 15 I 6.827132 6.886518 5.169596 3.123437 0.000000 + 16 Br 6.486870 6.059978 3.342532 3.402924 5.986593 + 17 Ni 6.041156 5.256740 3.532828 3.143324 4.707862 + 18 N 7.141847 6.357197 4.967289 3.740825 3.794049 + 19 C 8.258881 7.610937 5.839057 4.163768 3.795149 + 20 C 9.172073 8.516375 7.009560 5.196559 3.944707 + 21 C 9.052850 8.294044 7.365631 5.750950 4.069787 + 22 C 7.993367 7.105707 6.651175 5.419224 4.047597 + 23 C 6.973293 6.043350 5.422916 4.440134 3.908297 + 24 C 5.949479 4.798665 4.920757 4.631572 4.640242 + 25 C 6.011640 4.738925 5.756164 5.695490 5.352082 + 26 C 5.424648 3.934946 5.782106 6.277872 6.368202 + 27 C 4.723536 3.064245 4.995190 5.943263 6.714100 + 28 C 4.683910 3.214760 4.031302 4.925097 6.126505 + 29 N 5.325670 4.129280 3.999908 4.187278 5.093396 + 30 C 8.697312 8.197650 5.835517 4.071435 4.399382 + 31 H 10.111654 9.534011 7.801045 5.816633 4.450845 + 32 H 9.920399 9.178071 8.375480 6.694580 4.651681 + 33 H 8.123097 7.167164 7.221092 6.176565 4.618290 + 34 H 6.782240 5.614342 6.623919 6.295949 5.393021 + 35 H 5.829111 4.361539 6.668588 7.226221 7.106902 + 36 H 4.610098 2.847085 5.406400 6.698821 7.660947 + 37 C 4.595666 3.248379 3.669150 5.090627 6.956259 + 38 H 8.794809 8.177517 5.852760 4.470340 5.310876 + 39 H 8.086578 7.786561 5.090926 3.169058 3.917358 + 40 H 9.714007 9.263423 6.825835 4.901578 4.855054 + 41 H 4.214723 3.247782 2.674905 4.252840 6.481969 + 42 H 5.666920 4.335196 4.391865 5.601664 7.496951 + 43 H 4.319137 2.869181 4.135936 5.888570 7.778209 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.294225 0.000000 + 18 N 4.003977 1.978914 0.000000 + 19 C 4.509497 2.966037 1.343162 0.000000 + 20 C 5.906026 4.262298 2.379581 1.397622 0.000000 + 21 C 6.705273 4.740469 2.767764 2.410136 1.389974 + 22 C 6.348255 4.159299 2.393233 2.758382 2.396725 + 23 C 5.059782 2.813551 1.346792 2.334343 2.734405 + 24 C 5.055681 2.811956 2.376967 3.637442 4.207188 + 25 C 6.337230 4.155838 3.686888 4.854380 5.168581 + 26 C 6.690072 4.736341 4.765978 6.028753 6.484860 + 27 C 5.894033 4.260363 4.864190 6.200826 6.923494 + 28 C 4.506258 2.967129 3.936641 5.269217 6.197311 + 29 N 4.004389 1.980816 2.598021 3.935688 4.860842 + 30 C 3.917790 3.184930 2.421471 1.491372 2.530126 + 31 H 6.508959 5.120050 3.358476 2.154041 1.091100 + 32 H 7.783420 5.831733 3.859736 3.405208 2.160278 + 33 H 7.222268 4.968598 3.377118 3.847717 3.391082 + 34 H 7.209024 4.963615 4.102630 5.081786 5.098867 + 35 H 7.764751 5.826797 5.765878 6.986780 7.319473 + 36 H 6.496859 5.119117 5.908495 7.249418 8.007125 + 37 C 3.928265 3.189585 4.729818 5.974790 7.094672 + 38 H 3.389476 2.947622 2.697031 2.144658 3.288693 + 39 H 3.460475 3.080446 2.743829 2.135154 3.223319 + 40 H 4.856001 4.280495 3.345827 2.151157 2.645288 + 41 H 3.139057 2.833244 4.598634 5.755150 6.970601 + 42 H 3.769713 3.213879 4.785114 5.942740 7.094573 + 43 H 4.831318 4.271122 5.775421 7.042938 8.130045 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389802 0.000000 + 23 C 2.394005 1.393949 0.000000 + 24 C 3.779417 2.531756 1.476697 0.000000 + 25 C 4.413510 3.027563 2.533274 1.394835 0.000000 + 26 C 5.793539 4.411363 3.780070 2.394279 1.389165 + 27 C 6.482700 5.165441 4.207763 2.735152 2.397310 + 28 C 6.024101 4.849936 3.636575 2.334079 2.758198 + 29 N 4.762383 3.683430 2.375917 1.345862 2.392798 + 30 C 3.794357 4.248460 3.676711 4.786809 6.107697 + 31 H 2.163901 3.394993 3.825022 5.296409 6.249321 + 32 H 1.091976 2.157983 3.391095 4.682019 5.103056 + 33 H 2.158393 1.089583 2.164694 2.787463 2.742400 + 34 H 4.098903 2.744448 2.788772 2.164946 1.089619 + 35 H 6.489452 5.101873 4.683262 3.391688 2.157619 + 36 H 7.570249 6.245583 5.297047 3.825969 3.395523 + 37 C 7.149766 6.100220 4.783431 3.675476 4.248333 + 38 H 4.458969 4.748029 3.993544 4.903618 6.265881 + 39 H 4.393201 4.712557 4.007214 4.961967 6.293551 + 40 H 4.030074 4.788411 4.481723 5.719322 6.986904 + 41 H 7.182197 6.247280 4.878819 3.970830 4.741943 + 42 H 7.245037 6.288582 4.973855 4.023577 4.713745 + 43 H 8.105100 6.982669 5.717119 4.481645 4.791866 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391054 0.000000 + 28 C 2.410050 1.397204 0.000000 + 29 N 2.767259 2.379628 1.343301 0.000000 + 30 C 7.159578 7.104530 5.980611 4.732993 0.000000 + 31 H 7.573170 8.007311 7.245390 5.904634 2.746198 + 32 H 6.487914 7.315460 6.980613 5.761462 4.686380 + 33 H 4.094070 5.093934 5.077066 4.099745 5.337269 + 34 H 2.158405 3.392116 3.847550 3.376278 6.462799 + 35 H 1.092165 2.161177 3.405220 3.859403 8.178199 + 36 H 2.165000 1.091335 2.154536 3.359157 8.087430 + 37 C 3.795097 2.530311 1.491487 2.420802 6.361269 + 38 H 7.195541 6.983338 5.774051 4.627341 1.100411 + 39 H 7.263157 7.114120 5.945602 4.769534 1.101395 + 40 H 8.110934 8.136778 7.047787 5.779076 1.097401 + 41 H 4.471827 3.311323 2.142378 2.665251 5.956131 + 42 H 4.376175 3.195386 2.135505 2.772550 6.221630 + 43 H 4.037001 2.652369 2.152766 3.343936 7.450195 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505937 0.000000 + 33 H 4.307496 2.495307 0.000000 + 34 H 6.130935 4.585882 2.096110 0.000000 + 35 H 8.395476 7.061566 4.581306 2.495727 0.000000 + 36 H 9.088605 8.390226 6.124951 4.308543 2.506784 + 37 C 8.075905 8.166651 6.456325 5.337154 4.687538 + 38 H 3.563541 5.390145 5.812641 6.743039 8.246138 + 39 H 3.473608 5.305091 5.773646 6.719147 8.295291 + 40 H 2.400687 4.735467 5.865034 7.230498 9.100129 + 41 H 7.896927 8.235369 6.725886 5.805094 5.410520 + 42 H 8.028078 8.270078 6.715696 5.775895 5.280881 + 43 H 9.129678 9.093398 7.227849 5.868854 4.744144 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.747777 0.000000 + 38 H 7.905815 5.969390 0.000000 + 39 H 8.056644 6.217821 1.757116 0.000000 + 40 H 9.137568 7.450699 1.795357 1.790175 0.000000 + 41 H 3.605538 1.100245 5.604230 5.644475 7.047373 + 42 H 3.427433 1.101457 5.660557 6.206050 7.277480 + 43 H 2.412957 1.097380 7.059883 7.272278 8.541696 + 41 42 43 + 41 H 0.000000 + 42 H 1.755267 0.000000 + 43 H 1.799057 1.788310 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.70D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.903663 -1.208187 -1.450119 + 2 6 0 0.523332 -2.480361 -1.018704 + 3 6 0 -0.797619 -2.887386 -1.178469 + 4 6 0 -1.753594 -2.050758 -1.769927 + 5 6 0 -1.351306 -0.772925 -2.166786 + 6 6 0 -0.033751 -0.341931 -2.008015 + 7 1 0 1.254585 -3.152515 -0.566310 + 8 1 0 -1.090446 -3.884847 -0.838723 + 9 6 0 -3.160726 -2.526868 -1.979886 + 10 1 0 -3.832006 -1.698209 -2.243392 + 11 1 0 -3.208073 -3.265834 -2.796533 + 12 1 0 -3.556263 -3.017811 -1.077243 + 13 1 0 -2.074418 -0.076453 -2.598481 + 14 1 0 0.243419 0.664335 -2.324268 + 15 53 0 2.892587 -0.609499 -1.268279 + 16 35 0 -1.993410 2.836004 -0.960326 + 17 28 0 -1.030968 1.324443 0.472280 + 18 7 0 0.704512 1.015024 1.371429 + 19 6 0 1.743877 1.865789 1.369252 + 20 6 0 2.927280 1.541324 2.038300 + 21 6 0 3.035527 0.319205 2.691550 + 22 6 0 1.957394 -0.557545 2.669456 + 23 6 0 0.796445 -0.171899 2.001198 + 24 6 0 -0.430115 -0.992485 1.948057 + 25 6 0 -0.531770 -2.272015 2.493981 + 26 6 0 -1.751136 -2.933215 2.418206 + 27 6 0 -2.829670 -2.298045 1.811286 + 28 6 0 -2.665384 -1.017695 1.276596 + 29 7 0 -1.475286 -0.398267 1.343187 + 30 6 0 1.579931 3.142739 0.616451 + 31 1 0 3.757358 2.249436 2.031522 + 32 1 0 3.956308 0.048018 3.212157 + 33 1 0 2.016943 -1.521672 3.173544 + 34 1 0 0.327694 -2.745494 2.967700 + 35 1 0 -1.861420 -3.936649 2.835080 + 36 1 0 -3.804815 -2.784118 1.749329 + 37 6 0 -3.788185 -0.270254 0.640053 + 38 1 0 0.677878 3.678526 0.948319 + 39 1 0 1.428466 2.931506 -0.453834 + 40 1 0 2.456478 3.792832 0.731930 + 41 1 0 -3.477116 0.142174 -0.331378 + 42 1 0 -4.061128 0.598472 1.259749 + 43 1 0 -4.673858 -0.904999 0.509957 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1759113 0.1332830 0.1186392 + Leave Link 202 at Tue Dec 19 07:59:50 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.5775399972 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0723331509 Hartrees. + Nuclear repulsion after empirical dispersion term = 3606.5052068462 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 07:59:50 2023, MaxMem= 4718592000 cpu: 0.8 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24502 LenP2D= 63780. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 07:59:51 2023, MaxMem= 4718592000 cpu: 23.2 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 07:59:51 2023, MaxMem= 4718592000 cpu: 1.9 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000210 -0.000310 -0.000412 Ang= 0.06 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + Leave Link 401 at Tue Dec 19 07:59:51 2023, MaxMem= 4718592000 cpu: 12.8 elap: 0.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.26023637363 + DIIS: error= 8.90D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.26023637363 IErMin= 1 ErrMin= 8.90D-05 + ErrMax= 8.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-05 BMatP= 4.15D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.470 Goal= None Shift= 0.000 + Gap= 0.444 Goal= None Shift= 0.000 + RMSDP=1.05D-05 MaxDP=6.62D-04 OVMax= 6.87D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.05D-05 CP: 1.00D+00 + E= -5223.26025254354 Delta-E= -0.000016169910 Rises=F Damp=F + DIIS: error= 1.50D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.26025254354 IErMin= 2 ErrMin= 1.50D-05 + ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 4.15D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.442D-01 0.104D+01 + Coeff: -0.442D-01 0.104D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.96D-06 MaxDP=1.64D-04 DE=-1.62D-05 OVMax= 5.47D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.90D-06 CP: 1.00D+00 1.06D+00 + E= -5223.26025188906 Delta-E= 0.000000654481 Rises=F Damp=F + DIIS: error= 7.02D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -5223.26025254354 IErMin= 2 ErrMin= 1.50D-05 + ErrMax= 7.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-06 BMatP= 1.13D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.542D-01 0.818D+00 0.236D+00 + Coeff: -0.542D-01 0.818D+00 0.236D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.73D-06 MaxDP=1.80D-04 DE= 6.54D-07 OVMax= 6.08D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.11D-06 CP: 1.00D+00 1.08D+00 5.45D-01 + E= -5223.26025285549 Delta-E= -0.000000966427 Rises=F Damp=F + DIIS: error= 1.60D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.26025285549 IErMin= 2 ErrMin= 1.50D-05 + ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-07 BMatP= 1.13D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.337D-01 0.427D+00 0.185D+00 0.422D+00 + Coeff: -0.337D-01 0.427D+00 0.185D+00 0.422D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.46D-07 MaxDP=3.93D-05 DE=-9.66D-07 OVMax= 1.39D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.65D-07 CP: 1.00D+00 1.09D+00 4.41D-01 5.22D-01 + E= -5223.26025293007 Delta-E= -0.000000074579 Rises=F Damp=F + DIIS: error= 4.54D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.26025293007 IErMin= 5 ErrMin= 4.54D-06 + ErrMax= 4.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-08 BMatP= 5.77D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.114D-01 0.120D+00 0.673D-01 0.269D+00 0.555D+00 + Coeff: -0.114D-01 0.120D+00 0.673D-01 0.269D+00 0.555D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.28D-07 MaxDP=1.42D-05 DE=-7.46D-08 OVMax= 5.71D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.63D-07 CP: 1.00D+00 1.09D+00 4.60D-01 6.41D-01 7.60D-01 + E= -5223.26025294221 Delta-E= -0.000000012149 Rises=F Damp=F + DIIS: error= 1.86D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26025294221 IErMin= 6 ErrMin= 1.86D-06 + ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 5.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.513D-04-0.155D-01 0.680D-02 0.726D-01 0.365D+00 0.572D+00 + Coeff: -0.513D-04-0.155D-01 0.680D-02 0.726D-01 0.365D+00 0.572D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.61D-07 MaxDP=8.75D-06 DE=-1.21D-08 OVMax= 3.46D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.13D-07 CP: 1.00D+00 1.09D+00 4.75D-01 6.60D-01 9.08D-01 + CP: 7.64D-01 + E= -5223.26025294692 Delta-E= -0.000000004706 Rises=F Damp=F + DIIS: error= 1.23D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26025294692 IErMin= 7 ErrMin= 1.23D-06 + ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 1.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.117D-02-0.212D-01-0.269D-02 0.856D-02 0.137D+00 0.309D+00 + Coeff-Com: 0.568D+00 + Coeff: 0.117D-02-0.212D-01-0.269D-02 0.856D-02 0.137D+00 0.309D+00 + Coeff: 0.568D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.67D-08 MaxDP=6.65D-06 DE=-4.71D-09 OVMax= 2.68D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 5.78D-08 CP: 1.00D+00 1.09D+00 4.77D-01 6.71D-01 9.45D-01 + CP: 9.05D-01 1.20D+00 + E= -5223.26025294850 Delta-E= -0.000000001583 Rises=F Damp=F + DIIS: error= 1.15D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.26025294850 IErMin= 8 ErrMin= 1.15D-06 + ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-10 BMatP= 1.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.558D-03-0.208D-02-0.418D-02-0.346D-01-0.111D+00-0.127D+00 + Coeff-Com: 0.253D+00 0.103D+01 + Coeff: 0.558D-03-0.208D-02-0.418D-02-0.346D-01-0.111D+00-0.127D+00 + Coeff: 0.253D+00 0.103D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.21D-07 MaxDP=1.27D-05 DE=-1.58D-09 OVMax= 5.14D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 4.89D-08 CP: 1.00D+00 1.09D+00 4.79D-01 6.86D-01 1.01D+00 + CP: 1.10D+00 1.94D+00 1.55D+00 + E= -5223.26025295080 Delta-E= -0.000000002299 Rises=F Damp=F + DIIS: error= 9.52D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26025295080 IErMin= 9 ErrMin= 9.52D-07 + ErrMax= 9.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-10 BMatP= 8.56D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.772D-03 0.203D-01-0.540D-03-0.359D-01-0.221D+00-0.412D+00 + Coeff-Com: -0.398D+00 0.791D+00 0.126D+01 + Coeff: -0.772D-03 0.203D-01-0.540D-03-0.359D-01-0.221D+00-0.412D+00 + Coeff: -0.398D+00 0.791D+00 0.126D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.99D-07 MaxDP=2.21D-05 DE=-2.30D-09 OVMax= 9.14D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.98D-08 CP: 1.00D+00 1.09D+00 4.83D-01 7.05D-01 1.11D+00 + CP: 1.38D+00 3.00D+00 3.00D+00 1.70D+00 + E= -5223.26025295354 Delta-E= -0.000000002736 Rises=F Damp=F + DIIS: error= 6.01D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26025295354 IErMin=10 ErrMin= 6.01D-07 + ErrMax= 6.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-10 BMatP= 5.85D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.835D-03 0.150D-01 0.151D-02-0.437D-02-0.901D-01-0.206D+00 + Coeff-Com: -0.402D+00-0.238D-01 0.839D+00 0.872D+00 + Coeff: -0.835D-03 0.150D-01 0.151D-02-0.437D-02-0.901D-01-0.206D+00 + Coeff: -0.402D+00-0.238D-01 0.839D+00 0.872D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.37D-07 MaxDP=1.55D-05 DE=-2.74D-09 OVMax= 6.67D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 9.32D-08 CP: 1.00D+00 1.09D+00 4.85D-01 7.18D-01 1.16D+00 + CP: 1.56D+00 3.00D+00 3.00D+00 2.71D+00 2.32D+00 + E= -5223.26025295467 Delta-E= -0.000000001135 Rises=F Damp=F + DIIS: error= 3.59D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26025295467 IErMin=11 ErrMin= 3.59D-07 + ErrMax= 3.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 2.92D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.159D-03 0.254D-03 0.961D-03 0.131D-01 0.357D-01 0.472D-01 + Coeff-Com: -0.675D-01-0.330D+00-0.251D-01 0.484D+00 0.841D+00 + Coeff: -0.159D-03 0.254D-03 0.961D-03 0.131D-01 0.357D-01 0.472D-01 + Coeff: -0.675D-01-0.330D+00-0.251D-01 0.484D+00 0.841D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.34D-08 MaxDP=8.56D-06 DE=-1.14D-09 OVMax= 3.75D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 2.99D-08 CP: 1.00D+00 1.09D+00 4.86D-01 7.18D-01 1.18D+00 + CP: 1.63D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.35D+00 + E= -5223.26025295504 Delta-E= -0.000000000367 Rises=F Damp=F + DIIS: error= 2.19D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.26025295504 IErMin=12 ErrMin= 2.19D-07 + ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-11 BMatP= 1.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.325D-03-0.765D-02-0.472D-03 0.125D-01 0.689D-01 0.135D+00 + Coeff-Com: 0.157D+00-0.212D+00-0.440D+00-0.119D+00 0.573D+00 0.832D+00 + Coeff: 0.325D-03-0.765D-02-0.472D-03 0.125D-01 0.689D-01 0.135D+00 + Coeff: 0.157D+00-0.212D+00-0.440D+00-0.119D+00 0.573D+00 0.832D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.34D-08 MaxDP=6.01D-06 DE=-3.67D-10 OVMax= 2.67D-05 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 2.97D-08 CP: 1.00D+00 1.09D+00 4.86D-01 7.19D-01 1.18D+00 + CP: 1.65D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.55D+00 2.33D+00 + E= -5223.26025295518 Delta-E= -0.000000000138 Rises=F Damp=F + DIIS: error= 1.24D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.26025295518 IErMin=13 ErrMin= 1.24D-07 + ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 6.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.177D-03-0.292D-02-0.611D-03 0.105D-02 0.123D-01 0.290D-01 + Coeff-Com: 0.756D-01 0.362D-01-0.147D+00-0.208D+00-0.694D-01 0.317D+00 + Coeff-Com: 0.957D+00 + Coeff: 0.177D-03-0.292D-02-0.611D-03 0.105D-02 0.123D-01 0.290D-01 + Coeff: 0.756D-01 0.362D-01-0.147D+00-0.208D+00-0.694D-01 0.317D+00 + Coeff: 0.957D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.14D-08 MaxDP=3.18D-06 DE=-1.38D-10 OVMax= 1.45D-05 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 1.25D-08 CP: 1.00D+00 1.09D+00 4.87D-01 7.17D-01 1.18D+00 + CP: 1.66D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.61D+00 3.00D+00 1.41D+00 + E= -5223.26025295530 Delta-E= -0.000000000116 Rises=F Damp=F + DIIS: error= 9.53D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.26025295530 IErMin=14 ErrMin= 9.53D-08 + ErrMax= 9.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 1.92D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.380D-04 0.182D-02-0.389D-03-0.497D-02-0.267D-01-0.493D-01 + Coeff-Com: -0.271D-01 0.137D+00 0.121D+00-0.967D-01-0.345D+00-0.196D+00 + Coeff-Com: 0.714D+00 0.772D+00 + Coeff: -0.380D-04 0.182D-02-0.389D-03-0.497D-02-0.267D-01-0.493D-01 + Coeff: -0.271D-01 0.137D+00 0.121D+00-0.967D-01-0.345D+00-0.196D+00 + Coeff: 0.714D+00 0.772D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.28D-08 MaxDP=2.40D-06 DE=-1.16D-10 OVMax= 1.05D-05 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 1.54D-08 CP: 1.00D+00 1.09D+00 4.87D-01 7.16D-01 1.18D+00 + CP: 1.66D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.63D+00 3.00D+00 1.79D+00 1.99D+00 + E= -5223.26025295531 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 6.49D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.26025295531 IErMin=15 ErrMin= 6.49D-08 + ErrMax= 6.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-12 BMatP= 1.43D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.691D-04 0.175D-02-0.154D-03-0.260D-02-0.172D-01-0.328D-01 + Coeff-Com: -0.366D-01 0.525D-01 0.105D+00 0.173D-01-0.142D+00-0.186D+00 + Coeff-Com: 0.561D-01 0.377D+00 0.807D+00 + Coeff: -0.691D-04 0.175D-02-0.154D-03-0.260D-02-0.172D-01-0.328D-01 + Coeff: -0.366D-01 0.525D-01 0.105D+00 0.173D-01-0.142D+00-0.186D+00 + Coeff: 0.561D-01 0.377D+00 0.807D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.01D-08 MaxDP=1.29D-06 DE=-1.82D-11 OVMax= 5.21D-06 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 3.87D-09 CP: 1.00D+00 1.09D+00 4.87D-01 7.16D-01 1.18D+00 + CP: 1.66D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.65D+00 3.00D+00 1.92D+00 2.53D+00 1.31D+00 + E= -5223.26025295536 Delta-E= -0.000000000049 Rises=F Damp=F + DIIS: error= 5.55D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -5223.26025295536 IErMin=16 ErrMin= 5.55D-08 + ErrMax= 5.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-12 BMatP= 4.58D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.210D-04 0.585D-04 0.344D-04 0.129D-02 0.423D-02 0.769D-02 + Coeff-Com: -0.892D-02-0.479D-01-0.117D-02 0.696D-01 0.110D+00-0.264D-02 + Coeff-Com: -0.369D+00-0.204D+00 0.477D+00 0.964D+00 + Coeff: -0.210D-04 0.585D-04 0.344D-04 0.129D-02 0.423D-02 0.769D-02 + Coeff: -0.892D-02-0.479D-01-0.117D-02 0.696D-01 0.110D+00-0.264D-02 + Coeff: -0.369D+00-0.204D+00 0.477D+00 0.964D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.54D-09 MaxDP=1.26D-06 DE=-4.91D-11 OVMax= 4.63D-06 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 3.81D-09 CP: 1.00D+00 1.09D+00 4.87D-01 7.16D-01 1.18D+00 + CP: 1.66D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.66D+00 3.00D+00 1.99D+00 2.92D+00 1.58D+00 + CP: 1.87D+00 + E= -5223.26025295531 Delta-E= 0.000000000055 Rises=F Damp=F + DIIS: error= 4.16D-08 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=16 EnMin= -5223.26025295536 IErMin=17 ErrMin= 4.16D-08 + ErrMax= 4.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 2.50D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.269D-04-0.896D-03 0.123D-03 0.189D-02 0.111D-01 0.210D-01 + Coeff-Com: 0.155D-01-0.500D-01-0.572D-01 0.230D-01 0.129D+00 0.101D+00 + Coeff-Com: -0.204D+00-0.303D+00-0.213D+00 0.453D+00 0.107D+01 + Coeff: 0.269D-04-0.896D-03 0.123D-03 0.189D-02 0.111D-01 0.210D-01 + Coeff: 0.155D-01-0.500D-01-0.572D-01 0.230D-01 0.129D+00 0.101D+00 + Coeff: -0.204D+00-0.303D+00-0.213D+00 0.453D+00 0.107D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.29D-09 MaxDP=1.16D-06 DE= 5.46D-11 OVMax= 3.80D-06 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 3.21D-09 CP: 1.00D+00 1.09D+00 4.87D-01 7.16D-01 1.18D+00 + CP: 1.66D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.67D+00 3.00D+00 2.03D+00 3.00D+00 1.73D+00 + CP: 2.96D+00 1.90D+00 + E= -5223.26025295532 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 2.94D-08 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=16 EnMin= -5223.26025295536 IErMin=18 ErrMin= 2.94D-08 + ErrMax= 2.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-13 BMatP= 1.23D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-04-0.475D-03 0.386D-04 0.157D-03 0.294D-02 0.593D-02 + Coeff-Com: 0.130D-01 0.386D-02-0.283D-01-0.300D-01 0.258D-02 0.544D-01 + Coeff-Com: 0.110D+00-0.399D-01-0.388D+00-0.327D+00 0.543D+00 0.108D+01 + Coeff: 0.253D-04-0.475D-03 0.386D-04 0.157D-03 0.294D-02 0.593D-02 + Coeff: 0.130D-01 0.386D-02-0.283D-01-0.300D-01 0.258D-02 0.544D-01 + Coeff: 0.110D+00-0.399D-01-0.388D+00-0.327D+00 0.543D+00 0.108D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.47D-09 MaxDP=1.03D-06 DE=-1.46D-11 OVMax= 3.09D-06 + + Cycle 19 Pass 1 IDiag 1: + RMSU= 4.09D-09 CP: 1.00D+00 1.09D+00 4.87D-01 7.16D-01 1.18D+00 + CP: 1.66D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.68D+00 3.00D+00 2.05D+00 3.00D+00 1.82D+00 + CP: 3.00D+00 2.89D+00 1.84D+00 + E= -5223.26025295531 Delta-E= 0.000000000013 Rises=F Damp=F + DIIS: error= 1.96D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=16 EnMin= -5223.26025295536 IErMin=19 ErrMin= 1.96D-08 + ErrMax= 1.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-13 BMatP= 6.68D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.189D-05 0.324D-03-0.837D-04-0.130D-02-0.621D-02-0.113D-01 + Coeff-Com: -0.289D-02 0.381D-01 0.238D-01-0.345D-01-0.904D-01-0.399D-01 + Coeff-Com: 0.213D+00 0.187D+00-0.864D-01-0.535D+00-0.440D+00 0.689D+00 + Coeff-Com: 0.110D+01 + Coeff: -0.189D-05 0.324D-03-0.837D-04-0.130D-02-0.621D-02-0.113D-01 + Coeff: -0.289D-02 0.381D-01 0.238D-01-0.345D-01-0.904D-01-0.399D-01 + Coeff: 0.213D+00 0.187D+00-0.864D-01-0.535D+00-0.440D+00 0.689D+00 + Coeff: 0.110D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.37D-09 MaxDP=1.00D-06 DE= 1.27D-11 OVMax= 2.91D-06 + + Cycle 20 Pass 1 IDiag 1: + RMSU= 3.54D-09 CP: 1.00D+00 1.09D+00 4.87D-01 7.16D-01 1.18D+00 + CP: 1.66D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.68D+00 3.00D+00 2.07D+00 3.00D+00 1.90D+00 + CP: 3.00D+00 3.00D+00 2.71D+00 1.96D+00 + E= -5223.26025295538 Delta-E= -0.000000000069 Rises=F Damp=F + DIIS: error= 9.63D-09 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.26025295538 IErMin=20 ErrMin= 9.63D-09 + ErrMax= 9.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 3.40D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.861D-05 0.324D-03-0.411D-04-0.794D-03-0.427D-02-0.805D-02 + Coeff-Com: -0.584D-02 0.196D-01 0.219D-01-0.846D-02-0.504D-01-0.396D-01 + Coeff-Com: 0.806D-01 0.116D+00 0.738D-01-0.191D+00-0.425D+00 0.523D-01 + Coeff-Com: 0.622D+00 0.747D+00 + Coeff: -0.861D-05 0.324D-03-0.411D-04-0.794D-03-0.427D-02-0.805D-02 + Coeff: -0.584D-02 0.196D-01 0.219D-01-0.846D-02-0.504D-01-0.396D-01 + Coeff: 0.806D-01 0.116D+00 0.738D-01-0.191D+00-0.425D+00 0.523D-01 + Coeff: 0.622D+00 0.747D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.52D-09 MaxDP=4.05D-07 DE=-6.91D-11 OVMax= 1.19D-06 + + SCF Done: E(UPBE1PBE) = -5223.26025296 A.U. after 20 cycles + NFock= 20 Conv=0.25D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + = 0.00000000000 + KE= 5.024885450799D+03 PE=-1.955602660791D+04 EE= 5.701375697306D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7794, after 0.7504 + Leave Link 502 at Tue Dec 19 08:01:39 2023, MaxMem= 4718592000 cpu: 3869.9 elap: 108.2 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24502 LenP2D= 63780. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 08:01:40 2023, MaxMem= 4718592000 cpu: 28.7 elap: 1.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 08:01:40 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 08:01:55 2023, MaxMem= 4718592000 cpu: 529.6 elap: 14.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 8.65066757D-01-2.60040199D+00 2.07123285D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000031442 -0.000081952 -0.000078767 + 2 6 0.000076442 -0.000027269 0.000111625 + 3 6 0.000068949 0.000063886 -0.000027852 + 4 6 -0.000001615 -0.000068715 0.000023178 + 5 6 -0.000008885 0.000018545 0.000002206 + 6 6 0.000080443 0.000152559 -0.000016292 + 7 1 0.000002352 0.000007184 -0.000041526 + 8 1 -0.000006240 0.000011075 -0.000018874 + 9 6 -0.000010005 -0.000039622 -0.000045794 + 10 1 0.000011158 0.000006073 -0.000003691 + 11 1 0.000002036 0.000007726 0.000021401 + 12 1 0.000015701 0.000006916 0.000010643 + 13 1 -0.000014643 -0.000040960 0.000019376 + 14 1 -0.000142680 -0.000055868 0.000017726 + 15 53 -0.000023703 0.000016583 -0.000020989 + 16 35 0.000002260 -0.000001706 0.000088874 + 17 28 0.000004053 -0.000040781 -0.000268177 + 18 7 -0.000048845 0.000015171 0.000125970 + 19 6 0.000007037 0.000015327 -0.000018501 + 20 6 0.000007392 -0.000000487 -0.000009392 + 21 6 -0.000011203 0.000001270 -0.000006870 + 22 6 -0.000015517 0.000000214 0.000002916 + 23 6 0.000023124 -0.000000699 -0.000004370 + 24 6 -0.000011862 -0.000007901 -0.000014544 + 25 6 -0.000012849 -0.000005404 -0.000013029 + 26 6 0.000014680 0.000006495 -0.000002720 + 27 6 -0.000000808 -0.000029384 -0.000012984 + 28 6 0.000016924 -0.000012558 -0.000057888 + 29 7 0.000025956 0.000067384 0.000204109 + 30 6 -0.000007016 -0.000004978 -0.000004930 + 31 1 0.000001095 -0.000007100 -0.000001711 + 32 1 0.000001886 0.000002704 -0.000001789 + 33 1 -0.000002211 0.000002150 0.000005231 + 34 1 0.000001642 -0.000004290 -0.000003286 + 35 1 -0.000001669 0.000000440 0.000000449 + 36 1 -0.000002553 0.000002886 0.000003559 + 37 6 -0.000010812 0.000030760 0.000036324 + 38 1 0.000004511 0.000009409 -0.000004446 + 39 1 -0.000000352 -0.000003516 0.000010931 + 40 1 0.000002882 -0.000006571 0.000003897 + 41 1 0.000015378 -0.000005974 -0.000002468 + 42 1 -0.000014410 -0.000002291 -0.000015235 + 43 1 -0.000006580 0.000003269 0.000007709 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000268177 RMS 0.000045840 + Leave Link 716 at Tue Dec 19 08:01:55 2023, MaxMem= 4718592000 cpu: 0.6 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000150938 RMS 0.000022653 + Search for a local minimum. + Step number 14 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 9 10 11 + 12 13 14 + DE= -1.96D-06 DEPred=-1.26D-06 R= 1.56D+00 + TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 8.2861D-01 6.2152D-02 + Trust test= 1.56D+00 RLast= 2.07D-02 DXMaxT set to 4.93D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 -1 0 1 0 + Eigenvalues --- 0.00056 0.00200 0.00702 0.00876 0.00998 + Eigenvalues --- 0.01512 0.01589 0.01703 0.01733 0.01803 + Eigenvalues --- 0.01954 0.02022 0.02027 0.02062 0.02082 + Eigenvalues --- 0.02102 0.02119 0.02145 0.02156 0.02166 + Eigenvalues --- 0.02173 0.02187 0.02197 0.02200 0.02203 + Eigenvalues --- 0.02209 0.02222 0.02233 0.02290 0.02372 + Eigenvalues --- 0.02602 0.03172 0.03950 0.06582 0.07140 + Eigenvalues --- 0.07169 0.07189 0.07228 0.07496 0.07523 + Eigenvalues --- 0.09371 0.11429 0.12305 0.13532 0.13848 + Eigenvalues --- 0.14633 0.14839 0.15842 0.15985 0.15997 + Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 + Eigenvalues --- 0.16005 0.16013 0.16025 0.16048 0.16067 + Eigenvalues --- 0.16370 0.17893 0.20380 0.21276 0.22057 + Eigenvalues --- 0.22116 0.22192 0.23214 0.23538 0.23793 + Eigenvalues --- 0.24508 0.24825 0.24895 0.24918 0.25025 + Eigenvalues --- 0.25243 0.27123 0.32436 0.33257 0.33269 + Eigenvalues --- 0.33328 0.33368 0.33457 0.33540 0.33545 + Eigenvalues --- 0.33670 0.33734 0.33870 0.33893 0.33978 + Eigenvalues --- 0.34173 0.34564 0.34567 0.34686 0.34737 + Eigenvalues --- 0.34809 0.34926 0.35344 0.35656 0.40154 + Eigenvalues --- 0.41542 0.42143 0.42334 0.42643 0.43636 + Eigenvalues --- 0.44236 0.45105 0.45989 0.46186 0.46334 + Eigenvalues --- 0.47078 0.47147 0.47602 0.49691 0.52861 + Eigenvalues --- 0.55004 0.55173 0.66056 + RFO step: Lambda=-2.27668719D-06 EMin= 5.63775325D-04 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00303686 RMS(Int)= 0.00000471 + Iteration 2 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000044 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 + ITry= 1 IFail=0 DXMaxC= 1.29D-02 DCOld= 1.00D+10 DXMaxT= 4.93D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63832 0.00008 0.00000 -0.00031 -0.00031 2.63801 + R2 2.63235 -0.00002 0.00000 0.00025 0.00025 2.63260 + R3 3.94012 0.00003 0.00000 -0.00014 -0.00014 3.93998 + R4 7.03339 0.00006 0.00000 -0.00213 -0.00212 7.03127 + R5 2.62944 -0.00001 0.00000 0.00020 0.00020 2.62964 + R6 2.06247 0.00003 0.00000 -0.00007 -0.00007 2.06240 + R7 2.64809 0.00007 0.00000 -0.00031 -0.00031 2.64777 + R8 2.06673 -0.00000 0.00000 0.00003 0.00003 2.06676 + R9 2.64034 0.00006 0.00000 0.00019 0.00019 2.64053 + R10 2.83508 0.00001 0.00000 -0.00001 -0.00001 2.83508 + R11 2.63677 0.00005 0.00000 -0.00020 -0.00020 2.63657 + R12 2.06519 0.00005 0.00000 -0.00008 -0.00008 2.06511 + R13 2.06094 0.00015 0.00000 -0.00027 -0.00027 2.06067 + R14 2.07589 -0.00001 0.00000 -0.00002 -0.00002 2.07586 + R15 2.08318 -0.00002 0.00000 0.00001 0.00001 2.08319 + R16 2.08062 0.00002 0.00000 -0.00002 -0.00002 2.08060 + R17 8.89657 0.00000 0.00000 -0.00084 -0.00084 8.89573 + R18 4.33546 0.00003 0.00000 0.00039 0.00039 4.33585 + R19 3.73960 -0.00005 0.00000 -0.00072 -0.00072 3.73888 + R20 3.74320 0.00001 0.00000 -0.00016 -0.00016 3.74304 + R21 2.53821 -0.00000 0.00000 0.00013 0.00013 2.53834 + R22 2.54507 0.00001 0.00000 0.00002 0.00002 2.54508 + R23 2.64112 -0.00000 0.00000 -0.00010 -0.00010 2.64102 + R24 2.81828 0.00000 0.00000 0.00000 0.00000 2.81829 + R25 2.62667 -0.00001 0.00000 0.00008 0.00008 2.62675 + R26 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 + R27 2.62635 0.00001 0.00000 -0.00007 -0.00007 2.62627 + R28 2.06354 0.00000 0.00000 -0.00001 -0.00001 2.06353 + R29 2.63418 0.00001 0.00000 0.00004 0.00004 2.63422 + R30 2.05901 -0.00000 0.00000 -0.00000 -0.00000 2.05901 + R31 2.79055 0.00002 0.00000 -0.00000 -0.00000 2.79055 + R32 2.63586 0.00000 0.00000 0.00005 0.00005 2.63591 + R33 2.54331 0.00001 0.00000 -0.00001 -0.00001 2.54331 + R34 2.62514 0.00002 0.00000 -0.00004 -0.00004 2.62510 + R35 2.05908 -0.00000 0.00000 0.00000 0.00000 2.05908 + R36 2.62871 0.00001 0.00000 0.00006 0.00006 2.62877 + R37 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 + R38 2.64033 -0.00001 0.00000 -0.00008 -0.00008 2.64025 + R39 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 + R40 2.53847 -0.00002 0.00000 0.00005 0.00005 2.53852 + R41 2.81850 0.00000 0.00000 -0.00001 -0.00001 2.81849 + R42 2.07948 -0.00001 0.00000 0.00004 0.00004 2.07952 + R43 2.08134 -0.00000 0.00000 -0.00003 -0.00003 2.08131 + R44 2.07379 -0.00001 0.00000 0.00001 0.00001 2.07380 + R45 2.07916 -0.00000 0.00000 -0.00001 -0.00001 2.07915 + R46 2.08145 -0.00001 0.00000 -0.00006 -0.00006 2.08139 + R47 2.07375 -0.00000 0.00000 -0.00002 -0.00002 2.07373 + A1 2.10260 -0.00000 0.00000 0.00003 0.00003 2.10264 + A2 2.08812 -0.00000 0.00000 0.00008 0.00008 2.08819 + A3 1.89530 0.00001 0.00000 0.00078 0.00078 1.89608 + A4 2.09244 0.00000 0.00000 -0.00011 -0.00011 2.09233 + A5 0.96903 0.00001 0.00000 -0.00171 -0.00171 0.96732 + A6 2.08252 0.00004 0.00000 -0.00006 -0.00006 2.08247 + A7 2.10219 -0.00003 0.00000 0.00027 0.00027 2.10246 + A8 2.09845 -0.00001 0.00000 -0.00021 -0.00021 2.09823 + A9 2.11936 -0.00003 0.00000 0.00009 0.00009 2.11945 + A10 2.07751 -0.00001 0.00000 -0.00015 -0.00015 2.07736 + A11 2.08630 0.00004 0.00000 0.00005 0.00005 2.08636 + A12 2.05951 -0.00001 0.00000 -0.00005 -0.00005 2.05946 + A13 2.10535 -0.00001 0.00000 0.00014 0.00014 2.10549 + A14 2.11828 0.00002 0.00000 -0.00009 -0.00009 2.11819 + A15 2.12005 0.00001 0.00000 0.00002 0.00002 2.12007 + A16 2.09964 -0.00001 0.00000 -0.00026 -0.00026 2.09938 + A17 2.06337 -0.00001 0.00000 0.00024 0.00024 2.06361 + A18 2.08167 -0.00001 0.00000 -0.00005 -0.00005 2.08162 + A19 2.11635 0.00003 0.00000 -0.00006 -0.00006 2.11629 + A20 2.08516 -0.00002 0.00000 0.00011 0.00011 2.08527 + A21 1.94693 0.00000 0.00000 -0.00003 -0.00003 1.94690 + A22 1.93552 0.00002 0.00000 -0.00004 -0.00004 1.93548 + A23 1.94305 0.00000 0.00000 -0.00006 -0.00006 1.94300 + A24 1.87729 -0.00001 0.00000 0.00012 0.00012 1.87741 + A25 1.88966 -0.00001 0.00000 0.00002 0.00002 1.88969 + A26 1.86816 -0.00001 0.00000 -0.00001 -0.00001 1.86815 + A27 1.92182 -0.00000 0.00000 0.00217 0.00217 1.92398 + A28 1.23707 0.00003 0.00000 0.00063 0.00063 1.23770 + A29 1.32007 0.00006 0.00000 0.00056 0.00056 1.32063 + A30 1.97078 0.00002 0.00000 0.00272 0.00272 1.97350 + A31 0.89293 0.00002 0.00000 0.00003 0.00003 0.89296 + A32 1.56303 0.00004 0.00000 -0.00019 -0.00019 1.56283 + A33 2.42591 0.00002 0.00000 0.00003 0.00003 2.42593 + A34 2.42409 -0.00004 0.00000 -0.00005 -0.00005 2.42404 + A35 1.43131 0.00002 0.00000 0.00029 0.00029 1.43159 + A36 2.18812 0.00001 0.00000 0.00019 0.00019 2.18831 + A37 1.99339 -0.00001 0.00000 -0.00014 -0.00014 1.99325 + A38 2.10152 0.00000 0.00000 -0.00006 -0.00006 2.10146 + A39 2.10295 0.00001 0.00000 -0.00001 -0.00001 2.10294 + A40 2.04664 -0.00002 0.00000 -0.00006 -0.00006 2.04658 + A41 2.13352 0.00001 0.00000 0.00007 0.00007 2.13360 + A42 2.08868 -0.00000 0.00000 0.00005 0.00005 2.08872 + A43 2.08349 -0.00000 0.00000 -0.00001 -0.00001 2.08348 + A44 2.11098 0.00000 0.00000 -0.00004 -0.00004 2.11094 + A45 2.07920 -0.00000 0.00000 -0.00000 -0.00000 2.07919 + A46 2.10376 0.00000 0.00000 -0.00008 -0.00008 2.10368 + A47 2.10022 -0.00000 0.00000 0.00008 0.00008 2.10031 + A48 2.07051 0.00001 0.00000 -0.00002 -0.00002 2.07049 + A49 2.10419 -0.00001 0.00000 0.00006 0.00006 2.10424 + A50 2.10844 -0.00001 0.00000 -0.00003 -0.00003 2.10840 + A51 2.12332 -0.00002 0.00000 0.00005 0.00005 2.12337 + A52 2.00006 0.00000 0.00000 0.00002 0.00002 2.00008 + A53 2.15951 0.00001 0.00000 -0.00007 -0.00007 2.15943 + A54 2.16061 0.00001 0.00000 -0.00002 -0.00002 2.16059 + A55 1.99969 0.00001 0.00000 0.00004 0.00004 1.99973 + A56 2.12271 -0.00001 0.00000 -0.00002 -0.00001 2.12270 + A57 2.07059 0.00000 0.00000 -0.00001 -0.00001 2.07058 + A58 2.10748 0.00000 0.00000 -0.00000 -0.00000 2.10748 + A59 2.10511 -0.00000 0.00000 0.00001 0.00001 2.10512 + A60 2.07948 -0.00000 0.00000 0.00002 0.00002 2.07950 + A61 2.10031 0.00000 0.00000 0.00003 0.00003 2.10034 + A62 2.10338 0.00000 0.00000 -0.00005 -0.00005 2.10333 + A63 2.08774 -0.00001 0.00000 -0.00001 -0.00001 2.08773 + A64 2.11086 0.00001 0.00000 -0.00002 -0.00002 2.11084 + A65 2.08458 0.00000 0.00000 0.00003 0.00003 2.08461 + A66 2.10338 0.00001 0.00000 0.00001 0.00001 2.10339 + A67 2.13416 0.00002 0.00000 0.00021 0.00021 2.13437 + A68 2.04544 -0.00003 0.00000 -0.00022 -0.00022 2.04522 + A69 1.99039 -0.00003 0.00000 -0.00039 -0.00039 1.99000 + A70 2.18704 0.00001 0.00000 0.00026 0.00026 2.18729 + A71 2.10215 0.00001 0.00000 -0.00000 -0.00000 2.10214 + A72 1.93347 -0.00002 0.00000 -0.00007 -0.00007 1.93340 + A73 1.91922 0.00001 0.00000 0.00020 0.00020 1.91942 + A74 1.94583 0.00001 0.00000 -0.00005 -0.00005 1.94577 + A75 1.84805 -0.00000 0.00000 -0.00012 -0.00012 1.84793 + A76 1.91197 -0.00000 0.00000 -0.00005 -0.00005 1.91192 + A77 1.90256 -0.00000 0.00000 0.00009 0.00009 1.90266 + A78 1.93032 -0.00000 0.00000 -0.00012 -0.00012 1.93020 + A79 1.91950 -0.00000 0.00000 0.00008 0.00008 1.91958 + A80 1.94798 0.00001 0.00000 0.00008 0.00008 1.94806 + A81 1.84539 -0.00000 0.00000 -0.00021 -0.00021 1.84518 + A82 1.91807 -0.00001 0.00000 -0.00026 -0.00026 1.91780 + A83 1.89959 0.00000 0.00000 0.00043 0.00043 1.90002 + D1 0.02472 0.00002 0.00000 0.00015 0.00015 0.02487 + D2 -3.12360 -0.00001 0.00000 -0.00002 -0.00002 -3.12362 + D3 -3.10949 0.00002 0.00000 -0.00022 -0.00022 -3.10971 + D4 0.02538 -0.00001 0.00000 -0.00039 -0.00039 0.02499 + D5 1.07762 0.00004 0.00000 -0.00146 -0.00146 1.07616 + D6 -2.07070 0.00001 0.00000 -0.00163 -0.00163 -2.07233 + D7 -0.03170 -0.00003 0.00000 -0.00034 -0.00034 -0.03204 + D8 3.11216 0.00001 0.00000 0.00038 0.00038 3.11254 + D9 3.10249 -0.00002 0.00000 0.00003 0.00003 3.10252 + D10 -0.03683 0.00001 0.00000 0.00074 0.00074 -0.03608 + D11 -1.64724 -0.00005 0.00000 -0.00040 -0.00040 -1.64764 + D12 1.49662 -0.00002 0.00000 0.00032 0.00032 1.49694 + D13 -2.26498 0.00005 0.00000 0.00267 0.00267 -2.26231 + D14 1.63837 0.00002 0.00000 0.00279 0.00279 1.64116 + D15 0.13073 0.00002 0.00000 0.00281 0.00281 0.13354 + D16 -0.26293 0.00004 0.00000 0.00215 0.00215 -0.26079 + 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Displacement 0.012854 0.001800 NO + RMS Displacement 0.003036 0.001200 NO + Predicted change in Energy=-1.138422D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 08:01:56 2023, MaxMem= 4718592000 cpu: 9.2 elap: 0.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.437014 -0.943784 -2.186186 + 2 6 0 0.934772 -0.720038 -2.316113 + 3 6 0 1.823639 -1.481761 -1.563718 + 4 6 0 1.372229 -2.474124 -0.683581 + 5 6 0 -0.006872 -2.657126 -0.552985 + 6 6 0 -0.915501 -1.898383 -1.291447 + 7 1 0 1.308704 0.039489 -3.004874 + 8 1 0 2.897347 -1.302441 -1.669240 + 9 6 0 2.347925 -3.319693 0.080490 + 10 1 0 1.850109 -3.892018 0.875050 + 11 1 0 2.848675 -4.041354 -0.585606 + 12 1 0 3.136545 -2.704381 0.540576 + 13 1 0 -0.400734 -3.395410 0.149897 + 14 1 0 -1.985151 -2.064840 -1.160150 + 15 53 0 -1.775420 0.151823 -3.350371 + 16 35 0 -2.645958 -1.983348 2.178944 + 17 28 0 -1.430055 -0.233261 1.328538 + 18 7 0 -1.714896 1.390758 0.234913 + 19 6 0 -2.908886 1.864021 -0.158377 + 20 6 0 -2.991448 3.023363 -0.934461 + 21 6 0 -1.827296 3.677903 -1.319777 + 22 6 0 -0.598985 3.165465 -0.919647 + 23 6 0 -0.579610 2.015815 -0.131556 + 24 6 0 0.656640 1.403687 0.395335 + 25 6 0 1.938875 1.863897 0.095792 + 26 6 0 3.027299 1.231462 0.683221 + 27 6 0 2.805029 0.170216 1.554694 + 28 6 0 1.497604 -0.250265 1.811394 + 29 7 0 0.456465 0.360925 1.222325 + 30 6 0 -4.118107 1.094394 0.253513 + 31 1 0 -3.971200 3.396148 -1.237149 + 32 1 0 -1.875214 4.580581 -1.932378 + 33 1 0 0.328156 3.659485 -1.208684 + 34 1 0 2.085209 2.700211 -0.587169 + 35 1 0 4.043614 1.567807 0.466889 + 36 1 0 3.637701 -0.337602 2.044375 + 37 6 0 1.189197 -1.361065 2.757714 + 38 1 0 -4.134266 0.946951 1.343905 + 39 1 0 -4.089745 0.085190 -0.186648 + 40 1 0 -5.041178 1.596591 -0.062772 + 41 1 0 0.494477 -2.079625 2.297757 + 42 1 0 0.667254 -0.966683 3.643814 + 43 1 0 2.100067 -1.878982 3.083753 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395974 0.000000 + 3 C 2.405709 1.391547 0.000000 + 4 C 2.805909 2.435846 1.401142 0.000000 + 5 C 2.405808 2.783456 2.398715 1.397306 0.000000 + 6 C 1.393113 2.421146 2.783988 2.436121 1.395215 + 7 H 2.164396 1.091375 2.157844 3.422089 3.874821 + 8 H 3.393204 2.146936 1.093682 2.161100 3.393477 + 9 C 4.305653 3.807743 2.521169 1.500257 2.526925 + 10 H 4.826405 4.591603 3.428940 2.160584 2.648135 + 11 H 4.790882 4.205808 2.925564 2.155389 3.173531 + 12 H 4.827552 4.116563 2.765244 2.159720 3.328540 + 13 H 3.386602 3.875874 3.397994 2.164914 1.092810 + 14 H 2.169388 3.416240 3.874239 3.415645 2.152450 + 15 I 2.084949 3.029022 4.337505 4.890303 4.340891 + 16 Br 5.001448 5.884141 5.851188 4.957897 3.857744 + 17 Ni 3.720788 4.371823 4.528843 4.113744 3.382411 + 18 N 3.597887 4.240747 4.899761 5.031032 4.463574 + 19 C 4.255107 5.109491 5.963726 6.117458 5.386852 + 20 C 4.881619 5.597966 6.623984 7.023317 6.428155 + 21 C 4.903421 5.288061 6.325422 6.963415 6.635851 + 22 C 4.303055 4.404504 5.280212 5.978827 5.864094 + 23 C 3.605699 3.814516 4.478809 4.926861 4.726734 + 24 C 3.656632 3.455361 3.677715 4.088221 4.222531 + 25 C 4.328434 3.674537 3.736398 4.443752 4.964523 + 26 C 4.996665 4.145241 3.722783 4.282380 5.084832 + 27 C 5.074054 4.390165 3.662874 3.749043 4.510316 + 28 C 4.494927 4.192109 3.607529 3.344574 3.694146 + 29 N 3.757462 3.730657 3.609250 3.536751 3.532002 + 30 C 4.863820 5.952036 6.726310 6.614852 5.623753 + 31 H 5.676808 6.494283 7.581609 7.957309 7.268157 + 32 H 5.714144 6.011642 7.111217 7.866018 7.601173 + 33 H 4.767713 4.557917 5.366090 6.243956 6.359384 + 34 H 4.711387 4.001356 4.302436 5.224116 5.751437 + 35 H 5.781257 4.758596 4.283867 4.979668 5.941097 + 36 H 5.904948 5.144505 4.197411 4.139908 5.040772 + 37 C 5.221191 5.120484 4.369423 3.621452 3.751143 + 38 H 5.450330 6.470683 7.060421 6.792345 5.798530 + 39 H 4.289450 5.516229 6.270547 6.052288 4.931973 + 40 H 5.671042 6.793843 7.671688 7.621543 6.608983 + 41 H 4.718427 4.830127 4.127360 3.132803 2.951539 + 42 H 5.933703 5.971023 5.359190 4.636347 4.574402 + 43 H 5.923145 5.644432 4.672600 3.882880 4.274408 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411490 0.000000 + 8 H 3.877587 2.471534 0.000000 + 9 C 3.814745 4.677986 2.726303 0.000000 + 10 H 4.039417 5.550106 3.778363 1.098499 0.000000 + 11 H 4.388572 4.987750 2.945892 1.102375 1.775655 + 12 H 4.519405 4.841491 2.627915 1.101004 1.782491 + 13 H 2.140923 4.967222 4.308958 2.750577 2.416353 + 14 H 1.090458 4.322116 4.967817 4.678609 4.710609 + 15 I 3.030177 3.105448 5.174537 6.389382 6.881228 + 16 Br 3.878829 6.826653 6.782359 5.579264 5.055471 + 17 Ni 3.146700 5.133581 5.371800 5.035555 4.934738 + 18 N 3.713119 4.632958 5.670265 6.222435 6.405213 + 19 C 4.406032 5.405509 6.783917 7.386610 7.539761 + 20 C 5.353558 5.628625 7.343731 8.353046 8.633510 + 21 C 5.650410 5.090393 6.873732 8.267984 8.697372 + 22 C 5.087334 4.214163 5.722622 7.193178 7.682907 + 23 C 4.096232 3.965797 5.046238 6.089587 6.466783 + 24 C 4.027472 3.721243 4.075091 5.026917 5.449678 + 25 C 4.922056 3.652356 3.749627 5.199726 5.809103 + 26 C 5.407487 4.239860 3.460004 4.640889 5.260477 + 27 C 5.120738 4.800597 3.545559 3.815977 4.227946 + 28 C 4.262275 4.828673 3.896303 3.624978 3.776687 + 29 N 3.647713 4.324216 4.133502 4.292825 4.488915 + 30 C 4.647613 6.417179 7.658877 7.830943 7.801937 + 31 H 6.113289 6.501492 8.333089 9.315043 9.563806 + 32 H 6.580943 5.648814 7.580008 9.181550 9.671846 + 33 H 5.695913 4.158382 5.606564 7.379049 7.980194 + 34 H 5.536003 3.678002 4.225123 6.062510 6.756540 + 35 H 6.300717 4.676391 3.757033 5.187709 5.898113 + 36 H 5.856227 5.573270 3.907682 3.796477 4.146888 + 37 C 4.595015 5.931547 4.745433 3.513744 3.222879 + 38 H 5.039986 7.025759 7.973857 7.862523 7.710265 + 39 H 3.902687 6.089970 7.276197 7.287536 7.226843 + 40 H 5.544880 7.169486 8.602634 8.876328 8.859694 + 41 H 3.860476 5.768146 4.702645 3.144727 2.673312 + 42 H 5.265926 6.754916 5.771879 4.588963 4.197950 + 43 H 5.313794 6.432587 4.853762 3.340160 2.998860 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.771624 0.000000 + 13 H 3.393651 3.625258 0.000000 + 14 H 5.253816 5.434450 2.448881 0.000000 + 15 I 6.827073 6.886565 5.169575 3.123244 0.000000 + 16 Br 6.486072 6.053221 3.339459 3.404828 5.990836 + 17 Ni 6.039293 5.251777 3.528156 3.139487 4.707415 + 18 N 7.141938 6.356105 4.964036 3.736361 3.793796 + 19 C 8.258662 7.609604 5.835022 4.158459 3.795418 + 20 C 9.172730 8.516753 7.006303 5.191665 3.944755 + 21 C 9.054869 8.296637 7.363884 5.747130 4.069305 + 22 C 7.996011 7.109256 6.650437 5.416215 4.046536 + 23 C 6.974855 6.044983 5.421492 4.436811 3.907070 + 24 C 5.951113 4.800755 4.920327 4.629177 4.638146 + 25 C 6.013653 4.743565 5.756475 5.693008 5.348198 + 26 C 5.426272 3.939942 5.783061 6.276008 6.364087 + 27 C 4.724416 3.066210 4.996404 5.942362 6.711223 + 28 C 4.684374 3.213066 4.031898 4.924666 6.125209 + 29 N 5.326476 4.128403 3.999368 4.185930 5.092601 + 30 C 8.695751 8.194088 5.829918 4.065551 4.400524 + 31 H 10.111956 9.533981 7.797268 5.811429 4.451157 + 32 H 9.923038 9.181715 8.374150 6.691042 4.651296 + 33 H 8.126757 7.172569 7.221397 6.174273 4.616877 + 34 H 6.784658 5.620207 6.624181 6.293000 5.388323 + 35 H 5.830807 4.368042 6.669800 7.224222 7.101947 + 36 H 4.610547 2.848546 5.408160 6.698418 7.657983 + 37 C 4.595172 3.242278 3.669761 5.091310 6.956040 + 38 H 8.795890 8.175712 5.849874 4.467647 5.313437 + 39 H 8.082649 7.780092 5.082976 3.162222 3.920419 + 40 H 9.711311 9.259457 6.819020 4.893835 4.853951 + 41 H 4.207661 3.233965 2.673199 4.255102 6.483298 + 42 H 5.665703 4.329790 4.387113 5.596361 7.492418 + 43 H 4.324403 2.867634 4.142593 5.893578 7.780844 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.294432 0.000000 + 18 N 4.003838 1.978531 0.000000 + 19 C 4.509374 2.965881 1.343231 0.000000 + 20 C 5.905913 4.262008 2.379584 1.397568 0.000000 + 21 C 6.705298 4.740103 2.767803 2.410157 1.390015 + 22 C 6.348357 4.158888 2.393293 2.758429 2.396725 + 23 C 5.059794 2.813090 1.346800 2.334371 2.734368 + 24 C 5.055732 2.811541 2.376990 3.637511 4.207167 + 25 C 6.337311 4.155409 3.686903 4.854420 5.168545 + 26 C 6.690145 4.736016 4.766001 6.028823 6.484837 + 27 C 5.894132 4.260267 4.864284 6.201001 6.923545 + 28 C 4.506415 2.967259 3.936801 5.269474 6.197414 + 29 N 4.004468 1.980731 2.598143 3.935890 4.860906 + 30 C 3.917525 3.184960 2.421488 1.491373 2.530132 + 31 H 6.508835 5.119841 3.358492 2.153990 1.091102 + 32 H 7.783455 5.831364 3.859770 3.405180 2.160264 + 33 H 7.222393 4.968126 3.377153 3.847764 3.391109 + 34 H 7.209095 4.963091 4.102594 5.081738 5.098772 + 35 H 7.764806 5.826435 5.765899 6.986842 7.319462 + 36 H 6.496997 5.119127 5.908610 7.249626 8.007194 + 37 C 3.928184 3.189823 4.729778 5.974869 7.094586 + 38 H 3.391018 2.950575 2.698181 2.144627 3.287624 + 39 H 3.458236 3.077523 2.742650 2.135290 3.224646 + 40 H 4.855752 4.280690 3.345914 2.151122 2.645168 + 41 H 3.144157 2.837653 4.602196 5.759151 6.974195 + 42 H 3.762556 3.208912 4.780456 5.937872 7.089934 + 43 H 4.832632 4.272112 5.775901 7.043515 8.130348 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389764 0.000000 + 23 C 2.393977 1.393971 0.000000 + 24 C 3.779366 2.531725 1.476695 0.000000 + 25 C 4.413445 3.027528 2.533285 1.394864 0.000000 + 26 C 5.793459 4.411291 3.780061 2.394277 1.389141 + 27 C 6.482661 5.165384 4.207785 2.735167 2.397326 + 28 C 6.024093 4.849895 3.636618 2.334095 2.758205 + 29 N 4.762373 3.683404 2.375944 1.345859 2.392810 + 30 C 3.794414 4.248512 3.676718 4.786855 6.107703 + 31 H 2.163917 3.394975 3.824988 5.296396 6.249280 + 32 H 1.091972 2.157994 3.391102 4.682007 5.103050 + 33 H 2.158392 1.089583 2.164693 2.787365 2.742300 + 34 H 4.098815 2.744431 2.788770 2.164970 1.089620 + 35 H 6.489397 5.101835 4.683274 3.391703 2.157617 + 36 H 7.570204 6.245511 5.297071 3.825983 3.395524 + 37 C 7.149571 6.100004 4.783292 3.675365 4.248320 + 38 H 4.458185 4.748018 3.994375 4.905219 6.267504 + 39 H 4.394342 4.712831 4.006419 4.960374 6.291885 + 40 H 4.030008 4.788390 4.481748 5.719458 6.986969 + 41 H 7.185146 6.249665 4.881379 3.972275 4.741972 + 42 H 7.241008 6.285155 4.970250 4.021366 4.713562 + 43 H 8.105198 6.982732 5.717371 4.481851 4.791977 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391083 0.000000 + 28 C 2.410033 1.397161 0.000000 + 29 N 2.767247 2.379620 1.343326 0.000000 + 30 C 7.159627 7.104716 5.980912 4.733211 0.000000 + 31 H 7.573154 8.007391 7.245534 5.904728 2.746221 + 32 H 6.487880 7.315440 6.980602 5.761456 4.686383 + 33 H 4.093895 5.093737 5.076872 4.099607 5.337319 + 34 H 2.158390 3.392137 3.847557 3.376290 6.462702 + 35 H 1.092165 2.161174 3.405180 3.859390 8.178224 + 36 H 2.165016 1.091334 2.154513 3.359162 8.087667 + 37 C 3.795173 2.530413 1.491480 2.420653 6.361429 + 38 H 7.197601 6.985811 5.776662 4.629581 1.100434 + 39 H 7.261055 7.111779 5.943330 4.767521 1.101381 + 40 H 8.111112 8.137180 7.048336 5.779483 1.097405 + 41 H 4.470482 3.309467 2.142282 2.667261 5.960643 + 42 H 4.377986 3.197975 2.135532 2.769581 6.216257 + 43 H 4.036976 2.652207 2.152807 3.344178 7.450967 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505869 0.000000 + 33 H 4.307507 2.495394 0.000000 + 34 H 6.130815 4.585883 2.096121 0.000000 + 35 H 8.395465 7.061574 4.581189 2.495743 0.000000 + 36 H 9.088711 8.390192 6.124719 4.308546 2.506753 + 37 C 8.075872 8.166439 6.455977 5.337138 4.687629 + 38 H 3.561881 5.388934 5.812639 6.744244 8.248172 + 39 H 3.475636 5.306623 5.773906 6.717797 8.293177 + 40 H 2.400504 4.735287 5.865015 7.230377 9.100265 + 41 H 7.900755 8.238193 6.727569 5.805175 5.408531 + 42 H 8.023300 8.266208 6.712910 5.775632 5.283588 + 43 H 9.130032 9.093425 7.227677 5.868978 4.744018 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.748000 0.000000 + 38 H 7.908489 5.972022 0.000000 + 39 H 8.054169 6.215155 1.757045 0.000000 + 40 H 9.138059 7.451204 1.795345 1.790224 0.000000 + 41 H 3.602597 1.100238 5.612064 5.645687 7.051960 + 42 H 3.431837 1.101424 5.657399 6.197411 7.272918 + 43 H 2.412567 1.097372 7.062569 7.270988 8.542694 + 41 42 43 + 41 H 0.000000 + 42 H 1.755096 0.000000 + 43 H 1.798880 1.788550 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 3.44D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.904707 -1.209178 -1.449173 + 2 6 0 0.525602 -2.481699 -1.018231 + 3 6 0 -0.795248 -2.889597 -1.177539 + 4 6 0 -1.752056 -2.053577 -1.768122 + 5 6 0 -1.350907 -0.775137 -2.164522 + 6 6 0 -0.033745 -0.343171 -2.006045 + 7 1 0 1.257399 -3.153768 -0.566683 + 8 1 0 -1.087036 -3.887517 -0.838193 + 9 6 0 -3.158940 -2.530552 -1.977749 + 10 1 0 -3.829830 -1.703021 -2.245704 + 11 1 0 -3.205238 -3.273154 -2.791155 + 12 1 0 -3.555570 -3.017495 -1.073436 + 13 1 0 -2.074910 -0.079257 -2.595573 + 14 1 0 0.242645 0.663186 -2.322197 + 15 53 0 2.893097 -0.608826 -1.267805 + 16 35 0 -2.001606 2.831778 -0.960800 + 17 28 0 -1.032579 1.322299 0.469891 + 18 7 0 0.703868 1.019136 1.368463 + 19 6 0 1.741505 1.872103 1.363549 + 20 6 0 2.925990 1.551692 2.032525 + 21 6 0 3.037223 0.331399 2.688766 + 22 6 0 1.960992 -0.547691 2.669440 + 23 6 0 0.798882 -0.166206 2.000765 + 24 6 0 -0.425674 -0.989913 1.949792 + 25 6 0 -0.523445 -2.269245 2.496962 + 26 6 0 -1.741086 -2.933750 2.422816 + 27 6 0 -2.821920 -2.301919 1.816434 + 28 6 0 -2.661530 -1.021639 1.280506 + 29 7 0 -1.472951 -0.399056 1.345279 + 30 6 0 1.574200 3.147016 0.608035 + 31 1 0 3.754630 2.261463 2.023396 + 32 1 0 3.958892 0.063568 3.209530 + 33 1 0 2.022876 -1.510501 3.175758 + 34 1 0 0.337691 -2.740005 2.970355 + 35 1 0 -1.848341 -3.937148 2.840564 + 36 1 0 -3.795836 -2.790621 1.755877 + 37 6 0 -3.786729 -0.277440 0.644419 + 38 1 0 0.673080 3.683201 0.941866 + 39 1 0 1.418844 2.933147 -0.461154 + 40 1 0 2.450818 3.797842 0.718776 + 41 1 0 -3.479536 0.129107 -0.330710 + 42 1 0 -4.056516 0.595176 1.259961 + 43 1 0 -4.673130 -0.912576 0.521462 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1759589 0.1332643 0.1186151 + Leave Link 202 at Tue Dec 19 08:01:56 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.6332719933 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0723319472 Hartrees. + Nuclear repulsion after empirical dispersion term = 3606.5609400460 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 08:01:56 2023, MaxMem= 4718592000 cpu: 0.9 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24502 LenP2D= 63774. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 08:01:57 2023, MaxMem= 4718592000 cpu: 28.6 elap: 1.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 08:01:57 2023, MaxMem= 4718592000 cpu: 2.8 elap: 0.2 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999999 0.000665 -0.000398 -0.000877 Ang= 0.13 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + Leave Link 401 at Tue Dec 19 08:01:58 2023, MaxMem= 4718592000 cpu: 14.1 elap: 0.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.26022836451 + DIIS: error= 1.48D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.26022836451 IErMin= 1 ErrMin= 1.48D-04 + ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-05 BMatP= 6.83D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.470 Goal= None Shift= 0.000 + Gap= 0.444 Goal= None Shift= 0.000 + RMSDP=1.32D-05 MaxDP=8.39D-04 OVMax= 8.69D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.32D-05 CP: 1.00D+00 + E= -5223.26025410063 Delta-E= -0.000025736117 Rises=F Damp=F + DIIS: error= 1.71D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.26025410063 IErMin= 2 ErrMin= 1.71D-05 + ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 6.83D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.503D-01 0.105D+01 + Coeff: -0.503D-01 0.105D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.34D-06 MaxDP=1.70D-04 DE=-2.57D-05 OVMax= 5.77D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.22D-06 CP: 1.00D+00 1.07D+00 + E= -5223.26025341594 Delta-E= 0.000000684691 Rises=F Damp=F + DIIS: error= 7.43D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -5223.26025410063 IErMin= 2 ErrMin= 1.71D-05 + ErrMax= 7.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 1.48D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.537D-01 0.814D+00 0.240D+00 + Coeff: -0.537D-01 0.814D+00 0.240D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.92D-06 MaxDP=1.97D-04 DE= 6.85D-07 OVMax= 6.64D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.25D-06 CP: 1.00D+00 1.08D+00 5.51D-01 + E= -5223.26025455981 Delta-E= -0.000001143870 Rises=F Damp=F + DIIS: error= 1.96D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.26025455981 IErMin= 2 ErrMin= 1.71D-05 + ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-07 BMatP= 1.48D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.324D-01 0.422D+00 0.192D+00 0.419D+00 + Coeff: -0.324D-01 0.422D+00 0.192D+00 0.419D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.59D-07 MaxDP=4.61D-05 DE=-1.14D-06 OVMax= 1.68D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.01D-07 CP: 1.00D+00 1.09D+00 4.53D-01 5.58D-01 + E= -5223.26025465743 Delta-E= -0.000000097625 Rises=F Damp=F + DIIS: error= 5.91D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.26025465743 IErMin= 5 ErrMin= 5.91D-06 + ErrMax= 5.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-08 BMatP= 7.92D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.104D-01 0.112D+00 0.706D-01 0.278D+00 0.550D+00 + Coeff: -0.104D-01 0.112D+00 0.706D-01 0.278D+00 0.550D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.13D-07 MaxDP=1.77D-05 DE=-9.76D-08 OVMax= 7.36D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.31D-07 CP: 1.00D+00 1.10D+00 4.82D-01 6.94D-01 7.80D-01 + E= -5223.26025467916 Delta-E= -0.000000021730 Rises=F Damp=F + DIIS: error= 2.32D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26025467916 IErMin= 6 ErrMin= 2.32D-06 + ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 8.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.708D-03-0.245D-01 0.508D-02 0.724D-01 0.360D+00 0.586D+00 + Coeff: 0.708D-03-0.245D-01 0.508D-02 0.724D-01 0.360D+00 0.586D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.14D-07 MaxDP=1.43D-05 DE=-2.17D-08 OVMax= 5.36D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.58D-07 CP: 1.00D+00 1.10D+00 4.97D-01 7.23D-01 9.49D-01 + CP: 8.40D-01 + E= -5223.26025468849 Delta-E= -0.000000009330 Rises=F Damp=F + DIIS: error= 1.93D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26025468849 IErMin= 7 ErrMin= 1.93D-06 + ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 1.89D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-02-0.250D-01-0.544D-02-0.186D-02 0.105D+00 0.281D+00 + Coeff-Com: 0.645D+00 + Coeff: 0.157D-02-0.250D-01-0.544D-02-0.186D-02 0.105D+00 0.281D+00 + Coeff: 0.645D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.27D-07 MaxDP=1.21D-05 DE=-9.33D-09 OVMax= 4.78D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 7.90D-08 CP: 1.00D+00 1.10D+00 5.02D-01 7.40D-01 1.01D+00 + CP: 1.04D+00 1.34D+00 + E= -5223.26025469292 Delta-E= -0.000000004429 Rises=F Damp=F + DIIS: error= 1.77D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.26025469292 IErMin= 8 ErrMin= 1.77D-06 + ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 3.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.354D-03 0.536D-02-0.765D-02-0.637D-01-0.228D+00-0.296D+00 + Coeff-Com: 0.361D+00 0.123D+01 + Coeff: 0.354D-03 0.536D-02-0.765D-02-0.637D-01-0.228D+00-0.296D+00 + Coeff: 0.361D+00 0.123D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.59D-07 MaxDP=2.74D-05 DE=-4.43D-09 OVMax= 1.10D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 8.34D-08 CP: 1.00D+00 1.10D+00 5.08D-01 7.77D-01 1.14D+00 + CP: 1.41D+00 2.47D+00 1.71D+00 + E= -5223.26025470067 Delta-E= -0.000000007754 Rises=F Damp=F + DIIS: error= 1.37D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26025470067 IErMin= 9 ErrMin= 1.37D-06 + ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 2.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.106D-02 0.266D-01-0.207D-02-0.514D-01-0.284D+00-0.506D+00 + Coeff-Com: -0.293D+00 0.103D+01 0.108D+01 + Coeff: -0.106D-02 0.266D-01-0.207D-02-0.514D-01-0.284D+00-0.506D+00 + Coeff: -0.293D+00 0.103D+01 0.108D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.30D-07 MaxDP=3.62D-05 DE=-7.75D-09 OVMax= 1.51D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.62D-07 CP: 1.00D+00 1.10D+00 5.16D-01 8.12D-01 1.29D+00 + CP: 1.84D+00 3.00D+00 3.00D+00 1.58D+00 + E= -5223.26025470720 Delta-E= -0.000000006527 Rises=F Damp=F + DIIS: error= 7.95D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26025470720 IErMin=10 ErrMin= 7.95D-07 + ErrMax= 7.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-10 BMatP= 1.44D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.768D-03 0.131D-01 0.164D-02 0.418D-03-0.677D-01-0.166D+00 + Coeff-Com: -0.329D+00 0.496D-01 0.633D+00 0.866D+00 + Coeff: -0.768D-03 0.131D-01 0.164D-02 0.418D-03-0.677D-01-0.166D+00 + Coeff: -0.329D+00 0.496D-01 0.633D+00 0.866D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.90D-07 MaxDP=2.15D-05 DE=-6.53D-09 OVMax= 9.25D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 6.54D-08 CP: 1.00D+00 1.10D+00 5.19D-01 8.30D-01 1.35D+00 + CP: 2.05D+00 3.00D+00 3.00D+00 2.43D+00 1.85D+00 + E= -5223.26025470933 Delta-E= -0.000000002130 Rises=F Damp=F + DIIS: error= 4.70D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26025470933 IErMin=11 ErrMin= 4.70D-07 + ErrMax= 4.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 5.73D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D-04-0.345D-02 0.152D-02 0.220D-01 0.709D-01 0.104D+00 + Coeff-Com: -0.623D-01-0.370D+00-0.726D-01 0.445D+00 0.866D+00 + Coeff: 0.107D-04-0.345D-02 0.152D-02 0.220D-01 0.709D-01 0.104D+00 + Coeff: -0.623D-01-0.370D+00-0.726D-01 0.445D+00 0.866D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.05D-07 MaxDP=1.21D-05 DE=-2.13D-09 OVMax= 5.15D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.12D-08 CP: 1.00D+00 1.10D+00 5.21D-01 8.30D-01 1.37D+00 + CP: 2.13D+00 3.00D+00 3.00D+00 3.00D+00 2.31D+00 + CP: 1.35D+00 + E= -5223.26025471017 Delta-E= -0.000000000837 Rises=F Damp=F + DIIS: error= 2.85D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.26025471017 IErMin=12 ErrMin= 2.85D-07 + ErrMax= 2.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 2.27D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.387D-03-0.893D-02-0.784D-04 0.169D-01 0.810D-01 0.149D+00 + Coeff-Com: 0.108D+00-0.282D+00-0.346D+00-0.104D+00 0.603D+00 0.782D+00 + Coeff: 0.387D-03-0.893D-02-0.784D-04 0.169D-01 0.810D-01 0.149D+00 + Coeff: 0.108D+00-0.282D+00-0.346D+00-0.104D+00 0.603D+00 0.782D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.43D-08 MaxDP=8.09D-06 DE=-8.37D-10 OVMax= 3.49D-05 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 4.46D-08 CP: 1.00D+00 1.10D+00 5.22D-01 8.30D-01 1.37D+00 + CP: 2.16D+00 3.00D+00 3.00D+00 3.00D+00 2.59D+00 + CP: 1.69D+00 1.73D+00 + E= -5223.26025471045 Delta-E= -0.000000000284 Rises=F Damp=F + DIIS: error= 1.74D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.26025471045 IErMin=13 ErrMin= 1.74D-07 + ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-11 BMatP= 1.33D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.144D-03-0.188D-02-0.762D-03-0.209D-02-0.164D-02 0.445D-02 + Coeff-Com: 0.572D-01 0.556D-01-0.859D-01-0.216D+00-0.128D+00 0.302D+00 + Coeff-Com: 0.102D+01 + Coeff: 0.144D-03-0.188D-02-0.762D-03-0.209D-02-0.164D-02 0.445D-02 + Coeff: 0.572D-01 0.556D-01-0.859D-01-0.216D+00-0.128D+00 0.302D+00 + Coeff: 0.102D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.96D-08 MaxDP=5.29D-06 DE=-2.84D-10 OVMax= 2.20D-05 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 1.39D-08 CP: 1.00D+00 1.10D+00 5.23D-01 8.27D-01 1.37D+00 + CP: 2.16D+00 3.00D+00 3.00D+00 3.00D+00 2.73D+00 + CP: 1.91D+00 2.45D+00 1.55D+00 + E= -5223.26025471059 Delta-E= -0.000000000138 Rises=F Damp=F + DIIS: error= 1.35D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.26025471059 IErMin=14 ErrMin= 1.35D-07 + ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-11 BMatP= 3.90D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.651D-04 0.251D-02-0.704D-03-0.791D-02-0.356D-01-0.604D-01 + Coeff-Com: -0.742D-02 0.157D+00 0.874D-01-0.107D+00-0.338D+00-0.119D+00 + Coeff-Com: 0.713D+00 0.715D+00 + Coeff: -0.651D-04 0.251D-02-0.704D-03-0.791D-02-0.356D-01-0.604D-01 + Coeff: -0.742D-02 0.157D+00 0.874D-01-0.107D+00-0.338D+00-0.119D+00 + Coeff: 0.713D+00 0.715D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.82D-08 MaxDP=3.15D-06 DE=-1.38D-10 OVMax= 1.27D-05 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 9.39D-09 CP: 1.00D+00 1.10D+00 5.23D-01 8.27D-01 1.37D+00 + CP: 2.17D+00 3.00D+00 3.00D+00 3.00D+00 2.80D+00 + CP: 2.01D+00 2.84D+00 1.90D+00 1.23D+00 + E= -5223.26025471062 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 9.63D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.26025471062 IErMin=15 ErrMin= 9.63D-08 + ErrMax= 9.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-12 BMatP= 2.76D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.805D-04 0.191D-02-0.264D-03-0.320D-02-0.181D-01-0.322D-01 + Coeff-Com: -0.244D-01 0.580D-01 0.758D-01 0.236D-01-0.120D+00-0.158D+00 + Coeff-Com: 0.557D-02 0.356D+00 0.836D+00 + Coeff: -0.805D-04 0.191D-02-0.264D-03-0.320D-02-0.181D-01-0.322D-01 + Coeff: -0.244D-01 0.580D-01 0.758D-01 0.236D-01-0.120D+00-0.158D+00 + Coeff: 0.557D-02 0.356D+00 0.836D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.38D-08 MaxDP=1.85D-06 DE=-2.91D-11 OVMax= 6.96D-06 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 5.50D-09 CP: 1.00D+00 1.10D+00 5.23D-01 8.26D-01 1.37D+00 + CP: 2.17D+00 3.00D+00 3.00D+00 3.00D+00 2.83D+00 + CP: 2.05D+00 3.00D+00 2.04D+00 1.64D+00 1.47D+00 + E= -5223.26025471064 Delta-E= -0.000000000022 Rises=F Damp=F + DIIS: error= 8.25D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -5223.26025471064 IErMin=16 ErrMin= 8.25D-08 + ErrMax= 8.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-12 BMatP= 9.43D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.790D-05-0.346D-03 0.160D-03 0.278D-02 0.991D-02 0.164D-01 + Coeff-Com: -0.118D-01-0.598D-01-0.331D-02 0.818D-01 0.130D+00-0.251D-01 + Coeff-Com: -0.418D+00-0.216D+00 0.480D+00 0.101D+01 + Coeff: -0.790D-05-0.346D-03 0.160D-03 0.278D-02 0.991D-02 0.164D-01 + Coeff: -0.118D-01-0.598D-01-0.331D-02 0.818D-01 0.130D+00-0.251D-01 + Coeff: -0.418D+00-0.216D+00 0.480D+00 0.101D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.26D-08 MaxDP=1.93D-06 DE=-2.18D-11 OVMax= 6.49D-06 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 6.04D-09 CP: 1.00D+00 1.10D+00 5.23D-01 8.26D-01 1.37D+00 + CP: 2.17D+00 3.00D+00 3.00D+00 3.00D+00 2.84D+00 + CP: 2.08D+00 3.00D+00 2.12D+00 1.99D+00 2.26D+00 + CP: 1.79D+00 + E= -5223.26025471068 Delta-E= -0.000000000040 Rises=F Damp=F + DIIS: error= 6.14D-08 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -5223.26025471068 IErMin=17 ErrMin= 6.14D-08 + ErrMax= 6.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-12 BMatP= 5.18D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.403D-04-0.117D-02 0.252D-03 0.272D-02 0.136D-01 0.235D-01 + Coeff-Com: 0.832D-02-0.541D-01-0.422D-01 0.194D-01 0.118D+00 0.779D-01 + Coeff-Com: -0.173D+00-0.288D+00-0.262D+00 0.425D+00 0.113D+01 + Coeff: 0.403D-04-0.117D-02 0.252D-03 0.272D-02 0.136D-01 0.235D-01 + Coeff: 0.832D-02-0.541D-01-0.422D-01 0.194D-01 0.118D+00 0.779D-01 + Coeff: -0.173D+00-0.288D+00-0.262D+00 0.425D+00 0.113D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.14D-08 MaxDP=1.81D-06 DE=-4.00D-11 OVMax= 5.62D-06 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 3.38D-09 CP: 1.00D+00 1.10D+00 5.23D-01 8.26D-01 1.37D+00 + CP: 2.17D+00 3.00D+00 3.00D+00 3.00D+00 2.85D+00 + CP: 2.10D+00 3.00D+00 2.17D+00 2.30D+00 2.92D+00 + CP: 2.87D+00 1.70D+00 + E= -5223.26025471074 Delta-E= -0.000000000058 Rises=F Damp=F + DIIS: error= 4.20D-08 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -5223.26025471074 IErMin=18 ErrMin= 4.20D-08 + ErrMax= 4.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-12 BMatP= 2.59D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.252D-04-0.366D-03 0.120D-04-0.373D-03 0.381D-03 0.136D-02 + Coeff-Com: 0.113D-01 0.107D-01-0.185D-01-0.409D-01-0.210D-01 0.540D-01 + Coeff-Com: 0.170D+00-0.142D-01-0.431D+00-0.422D+00 0.553D+00 0.115D+01 + Coeff: 0.252D-04-0.366D-03 0.120D-04-0.373D-03 0.381D-03 0.136D-02 + Coeff: 0.113D-01 0.107D-01-0.185D-01-0.409D-01-0.210D-01 0.540D-01 + Coeff: 0.170D+00-0.142D-01-0.431D+00-0.422D+00 0.553D+00 0.115D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.10D-08 MaxDP=1.72D-06 DE=-5.82D-11 OVMax= 5.17D-06 + + Cycle 19 Pass 1 IDiag 1: + RMSU= 7.30D-09 CP: 1.00D+00 1.10D+00 5.23D-01 8.26D-01 1.37D+00 + CP: 2.17D+00 3.00D+00 3.00D+00 3.00D+00 2.86D+00 + CP: 2.12D+00 3.00D+00 2.20D+00 2.55D+00 3.00D+00 + CP: 3.00D+00 2.51D+00 2.02D+00 + E= -5223.26025471071 Delta-E= 0.000000000025 Rises=F Damp=F + DIIS: error= 2.63D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=18 EnMin= -5223.26025471074 IErMin=19 ErrMin= 2.63D-08 + ErrMax= 2.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-13 BMatP= 1.37D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.626D-05 0.458D-03-0.167D-03-0.199D-02-0.822D-02-0.138D-01 + Coeff-Com: 0.245D-02 0.407D-01 0.142D-01-0.386D-01-0.868D-01-0.145D-01 + Coeff-Com: 0.218D+00 0.168D+00-0.117D+00-0.555D+00-0.344D+00 0.787D+00 + Coeff-Com: 0.950D+00 + Coeff: -0.626D-05 0.458D-03-0.167D-03-0.199D-02-0.822D-02-0.138D-01 + Coeff: 0.245D-02 0.407D-01 0.142D-01-0.386D-01-0.868D-01-0.145D-01 + Coeff: 0.218D+00 0.168D+00-0.117D+00-0.555D+00-0.344D+00 0.787D+00 + Coeff: 0.950D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.77D-09 MaxDP=1.42D-06 DE= 2.55D-11 OVMax= 4.05D-06 + + Cycle 20 Pass 1 IDiag 1: + RMSU= 1.88D-09 CP: 1.00D+00 1.10D+00 5.23D-01 8.26D-01 1.37D+00 + CP: 2.17D+00 3.00D+00 3.00D+00 3.00D+00 2.87D+00 + CP: 2.12D+00 3.00D+00 2.22D+00 2.71D+00 3.00D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 1.86D+00 + E= -5223.26025471073 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 1.16D-08 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=18 EnMin= -5223.26025471074 IErMin=20 ErrMin= 1.16D-08 + ErrMax= 1.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-13 BMatP= 6.92D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.851D-05 0.299D-03-0.574D-04-0.906D-03-0.386D-02-0.677D-02 + Coeff-Com: -0.157D-02 0.167D-01 0.108D-01-0.799D-02-0.356D-01-0.201D-01 + Coeff-Com: 0.605D-01 0.846D-01 0.467D-01-0.165D+00-0.303D+00 0.111D+00 + Coeff-Com: 0.461D+00 0.754D+00 + Coeff: -0.851D-05 0.299D-03-0.574D-04-0.906D-03-0.386D-02-0.677D-02 + Coeff: -0.157D-02 0.167D-01 0.108D-01-0.799D-02-0.356D-01-0.201D-01 + Coeff: 0.605D-01 0.846D-01 0.467D-01-0.165D+00-0.303D+00 0.111D+00 + Coeff: 0.461D+00 0.754D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.75D-09 MaxDP=4.60D-07 DE=-1.46D-11 OVMax= 1.32D-06 + + SCF Done: E(UPBE1PBE) = -5223.26025471 A.U. after 20 cycles + NFock= 20 Conv=0.27D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + = 0.00000000000 + KE= 5.024886186542D+03 PE=-1.955613720028D+04 EE= 5.701429818980D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7794, after 0.7504 + Leave Link 502 at Tue Dec 19 08:03:46 2023, MaxMem= 4718592000 cpu: 3857.8 elap: 107.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24502 LenP2D= 63774. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 08:03:47 2023, MaxMem= 4718592000 cpu: 31.0 elap: 1.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 08:03:47 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 08:04:01 2023, MaxMem= 4718592000 cpu: 525.7 elap: 14.8 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 8.74257300D-01-2.59662907D+00 2.07132360D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000160172 -0.000122893 -0.000000511 + 2 6 0.000216023 -0.000073385 0.000167411 + 3 6 0.000106622 0.000167378 -0.000122459 + 4 6 -0.000111434 -0.000143686 0.000072953 + 5 6 0.000110142 -0.000005136 0.000035304 + 6 6 0.000166741 0.000224665 -0.000132668 + 7 1 -0.000008625 0.000030873 -0.000057632 + 8 1 -0.000012024 0.000007030 -0.000016464 + 9 6 -0.000011436 -0.000042092 -0.000078724 + 10 1 0.000017379 0.000008551 0.000004737 + 11 1 0.000000683 0.000014046 0.000033299 + 12 1 0.000032450 0.000015097 0.000026089 + 13 1 -0.000052547 -0.000056127 0.000028656 + 14 1 -0.000240848 -0.000068448 0.000037142 + 15 53 -0.000037667 0.000025315 -0.000045290 + 16 35 0.000022171 0.000004925 0.000055470 + 17 28 -0.000047780 -0.000069805 -0.000116790 + 18 7 -0.000051747 0.000036896 0.000023636 + 19 6 0.000046688 -0.000029026 0.000022016 + 20 6 0.000017865 0.000031041 -0.000029652 + 21 6 -0.000051672 0.000006091 0.000003757 + 22 6 -0.000005175 -0.000023942 0.000005405 + 23 6 0.000022865 0.000019265 0.000003338 + 24 6 0.000013928 -0.000014407 -0.000024942 + 25 6 -0.000026718 0.000005342 -0.000003625 + 26 6 0.000022508 -0.000007196 0.000010296 + 27 6 0.000014650 -0.000020118 -0.000018359 + 28 6 -0.000032013 0.000000324 -0.000023634 + 29 7 0.000047380 0.000063573 0.000117992 + 30 6 -0.000013456 -0.000000867 -0.000001836 + 31 1 0.000002014 -0.000006408 0.000000864 + 32 1 0.000008331 0.000002965 -0.000006604 + 33 1 -0.000004270 0.000005288 0.000006805 + 34 1 0.000001722 -0.000008228 -0.000007917 + 35 1 -0.000003174 0.000003269 -0.000000452 + 36 1 -0.000003254 0.000003478 0.000005650 + 37 6 -0.000012283 0.000016298 0.000017956 + 38 1 0.000005427 0.000011204 -0.000008164 + 39 1 0.000002478 0.000001141 0.000004990 + 40 1 0.000004198 -0.000008160 0.000012137 + 41 1 0.000011260 -0.000005844 0.000000999 + 42 1 -0.000001963 -0.000000019 -0.000009727 + 43 1 -0.000005267 0.000001730 0.000008550 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000240848 RMS 0.000061045 + Leave Link 716 at Tue Dec 19 08:04:01 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000251439 RMS 0.000030977 + Search for a local minimum. + Step number 15 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 9 10 11 + 12 13 14 15 + DE= -1.76D-06 DEPred=-1.14D-06 R= 1.54D+00 + TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 8.2861D-01 7.7743D-02 + Trust test= 1.54D+00 RLast= 2.59D-02 DXMaxT set to 4.93D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 0 + Eigenvalues --- 0.00050 0.00175 0.00565 0.00876 0.01003 + Eigenvalues --- 0.01465 0.01581 0.01703 0.01734 0.01806 + Eigenvalues --- 0.01953 0.02025 0.02028 0.02062 0.02083 + Eigenvalues --- 0.02101 0.02118 0.02137 0.02150 0.02165 + Eigenvalues --- 0.02171 0.02187 0.02195 0.02199 0.02206 + Eigenvalues --- 0.02219 0.02223 0.02226 0.02292 0.02368 + Eigenvalues --- 0.02608 0.03155 0.03727 0.06496 0.07144 + Eigenvalues --- 0.07176 0.07187 0.07234 0.07494 0.07528 + Eigenvalues --- 0.09369 0.11483 0.12300 0.13493 0.13937 + Eigenvalues --- 0.14597 0.14896 0.15845 0.15989 0.15996 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 + Eigenvalues --- 0.16006 0.16015 0.16022 0.16052 0.16067 + Eigenvalues --- 0.16518 0.17721 0.20317 0.21349 0.22055 + Eigenvalues --- 0.22119 0.22178 0.23199 0.23533 0.23784 + Eigenvalues --- 0.24454 0.24883 0.24910 0.24922 0.25021 + Eigenvalues --- 0.25477 0.26182 0.32435 0.33256 0.33268 + Eigenvalues --- 0.33328 0.33367 0.33457 0.33539 0.33544 + Eigenvalues --- 0.33670 0.33731 0.33858 0.33883 0.33971 + Eigenvalues --- 0.34184 0.34564 0.34567 0.34686 0.34737 + Eigenvalues --- 0.34810 0.34926 0.35345 0.35653 0.40164 + Eigenvalues --- 0.41561 0.42140 0.42356 0.42476 0.43639 + Eigenvalues --- 0.44243 0.45261 0.46049 0.46183 0.46334 + Eigenvalues --- 0.47070 0.47147 0.48403 0.49713 0.52856 + Eigenvalues --- 0.54937 0.55194 0.67903 + RFO step: Lambda=-1.41209062D-06 EMin= 5.03640442D-04 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00302357 RMS(Int)= 0.00000387 + Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000031 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 + ITry= 1 IFail=0 DXMaxC= 1.29D-02 DCOld= 1.00D+10 DXMaxT= 4.93D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63801 0.00019 0.00000 0.00006 0.00006 2.63807 + R2 2.63260 -0.00009 0.00000 -0.00002 -0.00002 2.63258 + R3 3.93998 0.00005 0.00000 0.00004 0.00004 3.94003 + R4 7.03127 0.00005 0.00000 0.00027 0.00027 7.03154 + R5 2.62964 -0.00007 0.00000 -0.00003 -0.00003 2.62961 + R6 2.06240 0.00006 0.00000 0.00004 0.00004 2.06244 + R7 2.64777 0.00017 0.00000 0.00007 0.00007 2.64785 + R8 2.06676 -0.00001 0.00000 0.00000 0.00000 2.06676 + R9 2.64053 0.00003 0.00000 0.00005 0.00005 2.64057 + R10 2.83508 0.00002 0.00000 0.00000 0.00000 2.83508 + R11 2.63657 0.00013 0.00000 0.00009 0.00009 2.63666 + R12 2.06511 0.00008 0.00000 0.00005 0.00005 2.06516 + R13 2.06067 0.00025 0.00000 0.00017 0.00017 2.06084 + R14 2.07586 -0.00001 0.00000 -0.00003 -0.00003 2.07584 + R15 2.08319 -0.00003 0.00000 -0.00005 -0.00005 2.08314 + R16 2.08060 0.00004 0.00000 0.00008 0.00008 2.08067 + R17 8.89573 0.00001 0.00000 0.00261 0.00261 8.89834 + R18 4.33585 0.00001 0.00000 0.00028 0.00028 4.33612 + R19 3.73888 0.00000 0.00000 -0.00039 -0.00039 3.73849 + R20 3.74304 0.00002 0.00000 0.00002 0.00002 3.74306 + R21 2.53834 -0.00004 0.00000 0.00003 0.00003 2.53836 + R22 2.54508 0.00001 0.00000 0.00004 0.00004 2.54512 + R23 2.64102 0.00002 0.00000 -0.00002 -0.00002 2.64100 + R24 2.81829 0.00000 0.00000 0.00001 0.00001 2.81830 + R25 2.62675 -0.00003 0.00000 0.00001 0.00001 2.62675 + R26 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 + R27 2.62627 0.00002 0.00000 -0.00001 -0.00001 2.62626 + R28 2.06353 0.00001 0.00000 0.00000 0.00000 2.06353 + R29 2.63422 -0.00000 0.00000 0.00001 0.00001 2.63423 + R30 2.05901 -0.00000 0.00000 -0.00000 -0.00000 2.05901 + R31 2.79055 0.00002 0.00000 0.00002 0.00002 2.79057 + R32 2.63591 -0.00001 0.00000 0.00001 0.00001 2.63593 + R33 2.54331 0.00000 0.00000 -0.00000 -0.00000 2.54330 + R34 2.62510 0.00003 0.00000 0.00001 0.00001 2.62510 + R35 2.05908 -0.00000 0.00000 0.00000 0.00000 2.05908 + R36 2.62877 0.00001 0.00000 0.00004 0.00004 2.62880 + R37 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 + R38 2.64025 0.00001 0.00000 -0.00003 -0.00003 2.64022 + R39 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 + R40 2.53852 -0.00003 0.00000 -0.00001 -0.00001 2.53851 + R41 2.81849 0.00001 0.00000 -0.00000 -0.00000 2.81849 + R42 2.07952 -0.00001 0.00000 0.00002 0.00002 2.07954 + R43 2.08131 -0.00000 0.00000 -0.00003 -0.00003 2.08128 + R44 2.07380 -0.00001 0.00000 -0.00001 -0.00001 2.07378 + R45 2.07915 -0.00000 0.00000 -0.00000 -0.00000 2.07915 + R46 2.08139 -0.00001 0.00000 -0.00005 -0.00005 2.08134 + R47 2.07373 -0.00000 0.00000 -0.00001 -0.00001 2.07372 + A1 2.10264 -0.00001 0.00000 -0.00002 -0.00002 2.10261 + A2 2.08819 0.00001 0.00000 0.00009 0.00009 2.08829 + A3 1.89608 -0.00001 0.00000 0.00019 0.00019 1.89627 + A4 2.09233 0.00000 0.00000 -0.00007 -0.00007 2.09227 + A5 0.96732 0.00003 0.00000 -0.00145 -0.00145 0.96587 + A6 2.08247 0.00005 0.00000 0.00008 0.00008 2.08255 + A7 2.10246 -0.00006 0.00000 -0.00006 -0.00006 2.10240 + A8 2.09823 0.00001 0.00000 -0.00003 -0.00003 2.09821 + A9 2.11945 -0.00005 0.00000 -0.00006 -0.00006 2.11939 + A10 2.07736 0.00001 0.00000 -0.00009 -0.00009 2.07727 + A11 2.08636 0.00005 0.00000 0.00015 0.00015 2.08651 + A12 2.05946 0.00000 0.00000 -0.00001 -0.00001 2.05945 + A13 2.10549 -0.00005 0.00000 -0.00009 -0.00009 2.10539 + A14 2.11819 0.00004 0.00000 0.00010 0.00010 2.11829 + A15 2.12007 0.00001 0.00000 0.00003 0.00003 2.12010 + A16 2.09938 0.00002 0.00000 -0.00006 -0.00006 2.09932 + A17 2.06361 -0.00003 0.00000 0.00003 0.00003 2.06364 + A18 2.08162 -0.00000 0.00000 -0.00004 -0.00004 2.08158 + A19 2.11629 0.00003 0.00000 0.00012 0.00012 2.11641 + A20 2.08527 -0.00003 0.00000 -0.00008 -0.00008 2.08519 + A21 1.94690 0.00001 0.00000 0.00001 0.00001 1.94692 + A22 1.93548 0.00003 0.00000 0.00013 0.00013 1.93561 + A23 1.94300 0.00001 0.00000 -0.00007 -0.00007 1.94293 + A24 1.87741 -0.00001 0.00000 0.00015 0.00015 1.87757 + A25 1.88969 -0.00002 0.00000 -0.00013 -0.00013 1.88955 + A26 1.86815 -0.00002 0.00000 -0.00009 -0.00009 1.86806 + A27 1.92398 0.00001 0.00000 0.00179 0.00179 1.92578 + A28 1.23770 0.00002 0.00000 0.00049 0.00049 1.23820 + A29 1.32063 0.00003 0.00000 0.00037 0.00037 1.32100 + A30 1.97350 0.00003 0.00000 0.00257 0.00257 1.97608 + A31 0.89296 0.00001 0.00000 -0.00002 -0.00002 0.89294 + A32 1.56283 0.00002 0.00000 -0.00059 -0.00059 1.56224 + A33 2.42593 0.00003 0.00000 0.00020 0.00020 2.42613 + A34 2.42404 -0.00003 0.00000 -0.00014 -0.00014 2.42390 + A35 1.43159 0.00000 0.00000 0.00014 0.00014 1.43174 + A36 2.18831 -0.00001 0.00000 0.00012 0.00012 2.18843 + A37 1.99325 0.00000 0.00000 -0.00009 -0.00009 1.99315 + A38 2.10146 0.00001 0.00000 -0.00003 -0.00003 2.10142 + A39 2.10294 0.00001 0.00000 0.00002 0.00002 2.10295 + A40 2.04658 -0.00002 0.00000 -0.00007 -0.00007 2.04651 + A41 2.13360 0.00001 0.00000 0.00006 0.00006 2.13365 + A42 2.08872 -0.00001 0.00000 0.00002 0.00002 2.08874 + A43 2.08348 -0.00000 0.00000 -0.00002 -0.00002 2.08346 + A44 2.11094 0.00001 0.00000 0.00001 0.00001 2.11095 + A45 2.07919 -0.00001 0.00000 -0.00002 -0.00002 2.07917 + A46 2.10368 0.00001 0.00000 0.00001 0.00001 2.10369 + A47 2.10031 -0.00000 0.00000 0.00001 0.00001 2.10032 + A48 2.07049 0.00002 0.00000 0.00003 0.00003 2.07052 + A49 2.10424 -0.00001 0.00000 0.00001 0.00001 2.10425 + A50 2.10840 -0.00001 0.00000 -0.00004 -0.00004 2.10837 + A51 2.12337 -0.00002 0.00000 -0.00000 -0.00000 2.12337 + A52 2.00008 -0.00000 0.00000 0.00001 0.00001 2.00010 + A53 2.15943 0.00002 0.00000 -0.00001 -0.00001 2.15943 + A54 2.16059 0.00002 0.00000 0.00003 0.00003 2.16061 + A55 1.99973 -0.00001 0.00000 0.00000 0.00000 1.99973 + A56 2.12270 -0.00001 0.00000 -0.00003 -0.00003 2.12267 + A57 2.07058 0.00000 0.00000 -0.00001 -0.00001 2.07058 + A58 2.10748 0.00000 0.00000 0.00000 0.00000 2.10748 + A59 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 + A60 2.07950 -0.00000 0.00000 0.00002 0.00002 2.07952 + A61 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 + A62 2.10333 0.00000 0.00000 -0.00002 -0.00002 2.10331 + A63 2.08773 -0.00001 0.00000 -0.00002 -0.00002 2.08771 + A64 2.11084 0.00001 0.00000 0.00001 0.00001 2.11085 + A65 2.08461 0.00000 0.00000 0.00001 0.00001 2.08463 + A66 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 + A67 2.13437 0.00001 0.00000 0.00015 0.00015 2.13452 + A68 2.04522 -0.00001 0.00000 -0.00015 -0.00015 2.04507 + A69 1.99000 0.00000 0.00000 -0.00028 -0.00028 1.98972 + A70 2.18729 -0.00002 0.00000 0.00010 0.00010 2.18739 + A71 2.10214 0.00002 0.00000 0.00003 0.00003 2.10218 + A72 1.93340 -0.00002 0.00000 -0.00014 -0.00014 1.93327 + A73 1.91942 0.00000 0.00000 0.00016 0.00016 1.91958 + A74 1.94577 0.00002 0.00000 0.00003 0.00003 1.94580 + A75 1.84793 0.00001 0.00000 -0.00008 -0.00008 1.84786 + A76 1.91192 -0.00000 0.00000 -0.00007 -0.00007 1.91185 + A77 1.90266 0.00000 0.00000 0.00009 0.00009 1.90275 + A78 1.93020 0.00001 0.00000 -0.00005 -0.00005 1.93015 + A79 1.91958 -0.00001 0.00000 0.00002 0.00002 1.91960 + A80 1.94806 0.00001 0.00000 0.00008 0.00008 1.94814 + A81 1.84518 0.00000 0.00000 -0.00009 -0.00009 1.84509 + A82 1.91780 -0.00001 0.00000 -0.00022 -0.00022 1.91758 + A83 1.90002 -0.00000 0.00000 0.00026 0.00026 1.90028 + D1 0.02487 0.00002 0.00000 0.00037 0.00037 0.02523 + D2 -3.12362 -0.00001 0.00000 -0.00009 -0.00009 -3.12371 + D3 -3.10971 0.00002 0.00000 0.00005 0.00005 -3.10967 + D4 0.02499 -0.00001 0.00000 -0.00041 -0.00041 0.02458 + D5 1.07616 0.00005 0.00000 -0.00123 -0.00123 1.07492 + D6 -2.07233 0.00002 0.00000 -0.00169 -0.00169 -2.07402 + D7 -0.03204 -0.00002 0.00000 -0.00051 -0.00051 -0.03255 + D8 3.11254 0.00001 0.00000 0.00030 0.00030 3.11284 + D9 3.10252 -0.00002 0.00000 -0.00019 -0.00019 3.10233 + D10 -0.03608 0.00000 0.00000 0.00062 0.00062 -0.03547 + D11 -1.64764 -0.00003 0.00000 0.00004 0.00004 -1.64760 + D12 1.49694 -0.00001 0.00000 0.00084 0.00084 1.49778 + D13 -2.26231 0.00004 0.00000 0.00303 0.00303 -2.25928 + D14 1.64116 0.00000 0.00000 0.00294 0.00294 1.64409 + D15 0.13354 0.00001 0.00000 0.00302 0.00302 0.13656 + D16 -0.26079 0.00004 0.00000 0.00281 0.00281 -0.25798 + D17 -2.64050 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NO + RMS Displacement 0.003023 0.001200 NO + Predicted change in Energy=-7.060695D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 08:04:02 2023, MaxMem= 4718592000 cpu: 19.6 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.434324 -0.942540 -2.187497 + 2 6 0 0.938026 -0.721415 -2.316313 + 3 6 0 1.824894 -1.484653 -1.563124 + 4 6 0 1.370880 -2.476096 -0.683226 + 5 6 0 -0.008703 -2.656271 -0.553513 + 6 6 0 -0.915356 -1.895793 -1.292707 + 7 1 0 1.313939 0.037037 -3.005211 + 8 1 0 2.899005 -1.307430 -1.668090 + 9 6 0 2.344457 -3.323256 0.081784 + 10 1 0 1.844147 -3.898820 0.872406 + 11 1 0 2.848868 -4.041938 -0.584728 + 12 1 0 3.130481 -2.708589 0.547242 + 13 1 0 -0.404478 -3.393785 0.149141 + 14 1 0 -1.985487 -2.060500 -1.162370 + 15 53 0 -1.769831 0.155300 -3.352948 + 16 35 0 -2.643868 -1.983447 2.180565 + 17 28 0 -1.428875 -0.233910 1.327334 + 18 7 0 -1.715034 1.390529 0.235057 + 19 6 0 -2.909346 1.863137 -0.158092 + 20 6 0 -2.992720 3.022918 -0.933414 + 21 6 0 -1.829054 3.678816 -1.317903 + 22 6 0 -0.600403 3.167067 -0.917960 + 23 6 0 -0.580181 2.016686 -0.130952 + 24 6 0 0.656548 1.404853 0.395180 + 25 6 0 1.938521 1.865134 0.094592 + 26 6 0 3.027447 1.232843 0.681254 + 27 6 0 2.805941 0.171749 1.553138 + 28 6 0 1.498756 -0.248762 1.810922 + 29 7 0 0.457132 0.362174 1.222459 + 30 6 0 -4.118009 1.092552 0.253663 + 31 1 0 -3.972733 3.395063 -1.236041 + 32 1 0 -1.877618 4.581985 -1.929728 + 33 1 0 0.326386 3.662153 -1.206308 + 34 1 0 2.084272 2.701284 -0.588697 + 35 1 0 4.043573 1.569177 0.464027 + 36 1 0 3.639028 -0.335861 2.042327 + 37 6 0 1.190937 -1.359399 2.757624 + 38 1 0 -4.134830 0.946488 1.344240 + 39 1 0 -4.088152 0.082796 -0.185098 + 40 1 0 -5.041420 1.593310 -0.063891 + 41 1 0 0.499720 -2.080540 2.296435 + 42 1 0 0.665130 -0.965620 3.641672 + 43 1 0 2.102332 -1.874425 3.086747 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396006 0.000000 + 3 C 2.405784 1.391532 0.000000 + 4 C 2.805955 2.435824 1.401180 0.000000 + 5 C 2.405812 2.783420 2.398766 1.397332 0.000000 + 6 C 1.393102 2.421147 2.784085 2.436204 1.395261 + 7 H 2.164405 1.091394 2.157831 3.422089 3.874805 + 8 H 3.393230 2.146869 1.093682 2.161227 3.393585 + 9 C 4.305702 3.807688 2.521136 1.500258 2.527021 + 10 H 4.826389 4.591828 3.429341 2.160583 2.647683 + 11 H 4.791084 4.204233 2.923266 2.155461 3.175965 + 12 H 4.827583 4.117726 2.766987 2.159700 3.326992 + 13 H 3.386646 3.875866 3.398048 2.164921 1.092834 + 14 H 2.169522 3.416381 3.874430 3.415771 2.152516 + 15 I 2.084972 3.029147 4.337622 4.890370 4.340892 + 16 Br 5.004552 5.885966 5.850969 4.956027 3.856419 + 17 Ni 3.720931 4.372190 4.528368 4.111979 3.379691 + 18 N 3.598916 4.243645 4.902165 5.031589 4.462062 + 19 C 4.256295 5.112739 5.966142 6.117601 5.384714 + 20 C 4.882927 5.602071 6.627529 7.024439 6.426653 + 21 C 4.904936 5.292976 6.330315 6.966012 6.635609 + 22 C 4.304437 4.409359 5.285528 5.982168 5.864657 + 23 C 3.606616 3.818109 4.482732 4.929172 4.726698 + 24 C 3.656567 3.457230 3.680928 4.090842 4.223187 + 25 C 4.326819 3.674737 3.739253 4.446740 4.965363 + 26 C 4.994585 4.143695 3.723996 4.285119 5.086065 + 27 C 5.072801 4.388564 3.662951 3.751240 4.511972 + 28 C 4.495051 4.191884 3.608044 3.346363 3.695820 + 29 N 3.758295 3.732068 3.611235 3.538693 3.533001 + 30 C 4.865224 5.954725 6.727615 6.613691 5.620641 + 31 H 5.678064 6.498302 7.584925 7.958034 7.266225 + 32 H 5.715761 6.016923 7.116678 7.869118 7.601261 + 33 H 4.769131 4.563100 5.372379 6.248414 6.360889 + 34 H 4.709240 4.001675 4.305677 5.227152 5.751972 + 35 H 5.778483 4.756209 4.284595 4.982340 5.942284 + 36 H 5.903530 5.142159 4.196436 4.141707 5.042680 + 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7.386384 7.540410 + 20 C 5.351472 5.635170 7.348747 8.354041 8.635202 + 21 C 5.649048 5.097839 6.880394 8.270812 8.701174 + 22 C 5.086470 4.221185 5.729718 7.196942 7.688172 + 23 C 4.095059 3.970902 5.051463 6.092106 6.471268 + 24 C 4.026674 3.723673 4.079482 5.030136 5.455922 + 25 C 4.920750 3.652509 3.754297 5.204262 5.816964 + 26 C 5.406530 4.237462 3.462499 4.645845 5.269791 + 27 C 5.120704 4.798204 3.545835 3.820067 4.237685 + 28 C 4.262999 4.828145 3.896794 3.627347 3.784578 + 29 N 3.648040 4.325856 4.135891 4.294826 4.494710 + 30 C 4.645261 6.421871 7.661040 7.828945 7.800253 + 31 H 6.110967 6.508087 8.337919 9.315544 9.564641 + 32 H 6.579769 5.656788 7.587477 9.185039 9.676133 + 33 H 5.695625 4.165666 5.615013 7.384289 7.987049 + 34 H 5.534122 3.678473 4.230682 6.067316 6.764159 + 35 H 6.299453 4.672683 3.759099 5.193169 5.907896 + 36 H 5.856470 5.569805 3.906248 3.800549 4.157522 + 37 C 4.596669 5.930888 4.744170 3.513896 3.229456 + 38 H 5.039550 7.030925 7.976786 7.861658 7.710240 + 39 H 3.899776 6.094072 7.276837 7.283603 7.222448 + 40 H 5.541501 7.173836 8.604539 8.873839 8.857266 + 41 H 3.862449 5.766675 4.698056 3.138802 2.672355 + 42 H 5.264147 6.753319 5.770667 4.588179 4.202686 + 43 H 5.318506 6.433289 4.854343 3.344778 3.011336 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.771575 0.000000 + 13 H 3.397488 3.622694 0.000000 + 14 H 5.256496 5.432856 2.448938 0.000000 + 15 I 6.827315 6.886683 5.169606 3.123285 0.000000 + 16 Br 6.484934 6.044558 3.336256 3.408022 5.996495 + 17 Ni 6.037892 5.245980 3.524534 3.137654 4.708798 + 18 N 7.142334 6.354467 4.961310 3.733034 3.795072 + 19 C 8.258871 7.607739 5.831294 4.154157 3.797671 + 20 C 9.173762 8.516813 7.003213 5.187299 3.946243 + 21 C 9.057071 8.299078 7.362291 5.743554 4.069408 + 22 C 7.998641 7.112640 6.649953 5.413469 4.045673 + 23 C 6.976476 6.046254 5.420565 4.434203 3.906569 + 24 C 5.952647 4.802486 4.920695 4.627632 4.636503 + 25 C 6.015289 4.748116 5.757504 5.691080 5.344243 + 26 C 5.427514 3.945055 5.785061 6.274915 6.360012 + 27 C 4.725195 3.068143 4.999102 5.942617 6.708773 + 28 C 4.685095 3.210945 4.034226 4.925729 6.124743 + 29 N 5.327525 4.127021 4.000202 4.186066 5.092790 + 30 C 8.695013 8.189962 5.824814 4.061346 4.404546 + 31 H 10.112735 9.533641 7.793563 5.806698 4.453104 + 32 H 9.925762 9.185256 8.372858 6.687532 4.651098 + 33 H 8.130331 7.178039 7.222026 6.172150 4.615214 + 34 H 6.786432 5.625978 6.624813 6.290201 5.383050 + 35 H 5.831965 4.374922 6.671979 7.222831 7.096760 + 36 H 4.610940 2.850217 5.411561 6.699225 7.655454 + 37 C 4.595222 3.235419 3.672636 5.093875 6.956978 + 38 H 8.796439 8.171875 5.846517 4.465954 5.318155 + 39 H 8.080555 7.774112 5.076198 3.157527 3.926213 + 40 H 9.709991 9.255257 6.813056 4.888323 4.856857 + 41 H 4.203174 3.221029 2.674520 4.259106 6.485783 + 42 H 5.665235 4.323354 4.386094 5.594939 7.490674 + 43 H 4.328412 2.863915 4.149949 5.899142 7.783514 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.294578 0.000000 + 18 N 4.003929 1.978322 0.000000 + 19 C 4.509546 2.965787 1.343245 0.000000 + 20 C 5.906120 4.261868 2.379600 1.397557 0.000000 + 21 C 6.705551 4.739920 2.767840 2.410162 1.390019 + 22 C 6.348575 4.158648 2.393311 2.758415 2.396706 + 23 C 5.059939 2.812839 1.346821 2.334379 2.734372 + 24 C 5.055781 2.811306 2.377025 3.637546 4.207191 + 25 C 6.337282 4.155117 3.686929 4.854449 5.168597 + 26 C 6.690012 4.735777 4.766034 6.028871 6.484900 + 27 C 5.893975 4.260189 4.864358 6.201098 6.923624 + 28 C 4.506339 2.967339 3.936886 5.269583 6.197469 + 29 N 4.004511 1.980742 2.598227 3.935987 4.860949 + 30 C 3.917628 3.184920 2.421452 1.491379 2.530166 + 31 H 6.509028 5.119721 3.358495 2.153964 1.091100 + 32 H 7.783736 5.831181 3.859808 3.405186 2.160275 + 33 H 7.222611 4.967855 3.377158 3.847749 3.391099 + 34 H 7.209079 4.962735 4.102606 5.081746 5.098836 + 35 H 7.764631 5.826157 5.765926 6.986883 7.319537 + 36 H 6.496801 5.119106 5.908691 7.249734 8.007278 + 37 C 3.927869 3.189964 4.729706 5.974819 7.094466 + 38 H 3.392186 2.952256 2.698680 2.144541 3.286895 + 39 H 3.457120 3.075632 2.741967 2.135398 3.225564 + 40 H 4.855824 4.280738 3.345942 2.151143 2.645188 + 41 H 3.147220 2.840542 4.604643 5.761860 6.976700 + 42 H 3.757695 3.205685 4.777201 5.934388 7.086587 + 43 H 4.833163 4.272732 5.776188 7.043811 8.130511 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389758 0.000000 + 23 C 2.393995 1.393975 0.000000 + 24 C 3.779389 2.531731 1.476704 0.000000 + 25 C 4.413525 3.027610 2.533318 1.394872 0.000000 + 26 C 5.793532 4.411349 3.780089 2.394282 1.389145 + 27 C 6.482713 5.165407 4.207823 2.735197 2.397359 + 28 C 6.024096 4.849861 3.636635 2.334113 2.758214 + 29 N 4.762373 3.683368 2.375953 1.345859 2.392799 + 30 C 3.794456 4.248514 3.676708 4.786853 6.107680 + 31 H 2.163926 3.394962 3.824990 5.296419 6.249335 + 32 H 1.091973 2.157997 3.391120 4.682026 5.103143 + 33 H 2.158391 1.089583 2.164674 2.787324 2.742370 + 34 H 4.098956 2.744603 2.788820 2.164981 1.089621 + 35 H 6.489500 5.101926 4.683308 3.391708 2.157619 + 36 H 7.570251 6.245524 5.297107 3.826011 3.395552 + 37 C 7.149397 6.099813 4.783167 3.675296 4.248322 + 38 H 4.457490 4.747704 3.994627 4.905927 6.268263 + 39 H 4.395239 4.713195 4.006086 4.959510 6.290926 + 40 H 4.030034 4.788400 4.481785 5.719537 6.987029 + 41 H 7.187267 6.251399 4.883202 3.973328 4.742005 + 42 H 7.238033 6.282589 4.967660 4.019816 4.713435 + 43 H 8.105259 6.982771 5.717535 4.482018 4.792090 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391103 0.000000 + 28 C 2.410021 1.397145 0.000000 + 29 N 2.767216 2.379603 1.343321 0.000000 + 30 C 7.159613 7.104759 5.980989 4.733280 0.000000 + 31 H 7.573224 8.007477 7.245594 5.904772 2.746248 + 32 H 6.487962 7.315482 6.980580 5.761437 4.686438 + 33 H 4.093918 5.093688 5.076750 4.099495 5.337323 + 34 H 2.158396 3.392169 3.847567 3.376285 6.462653 + 35 H 1.092163 2.161181 3.405162 3.859357 8.178194 + 36 H 2.165036 1.091333 2.154507 3.359151 8.087726 + 37 C 3.795234 2.530502 1.491479 2.420541 6.361352 + 38 H 7.198594 6.986999 5.777863 4.630590 1.100443 + 39 H 7.259815 7.110407 5.942017 4.766432 1.101367 + 40 H 8.111213 8.137363 7.048549 5.779659 1.097400 + 41 H 4.469532 3.308164 2.142243 2.668725 5.963628 + 42 H 4.379252 3.199789 2.135523 2.767470 6.212335 + 43 H 4.036997 2.652140 2.152861 3.344342 7.451306 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505891 0.000000 + 33 H 4.307510 2.495409 0.000000 + 34 H 6.130880 4.586064 2.096396 0.000000 + 35 H 8.395549 7.061699 4.581271 2.495747 0.000000 + 36 H 9.088805 8.390222 6.124650 4.308573 2.506762 + 37 C 8.075751 8.166233 6.455710 5.337140 4.687716 + 38 H 3.560849 5.388016 5.812278 6.744834 8.249169 + 39 H 3.476911 5.307815 5.774323 6.717008 8.291902 + 40 H 2.400488 4.735311 5.865029 7.230388 9.100350 + 41 H 7.903382 8.240233 6.728876 5.805225 5.407129 + 42 H 8.019814 8.263292 6.710733 5.775480 5.285499 + 43 H 9.130192 9.093418 7.227585 5.869099 4.743993 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.748169 0.000000 + 38 H 7.909779 5.973153 0.000000 + 39 H 8.052701 6.213559 1.756991 0.000000 + 40 H 9.138272 7.451289 1.795304 1.790268 0.000000 + 41 H 3.600518 1.100236 5.616817 5.646822 7.054966 + 42 H 3.434904 1.101397 5.654553 6.191691 7.269390 + 43 H 2.412348 1.097367 7.063715 7.270335 8.543119 + 41 42 43 + 41 H 0.000000 + 42 H 1.755012 0.000000 + 43 H 1.798733 1.788691 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 4.77D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.907157 -1.210865 -1.447379 + 2 6 0 0.529514 -2.483538 -1.015495 + 3 6 0 -0.790851 -2.893129 -1.174341 + 4 6 0 -1.748689 -2.058615 -1.765476 + 5 6 0 -1.349100 -0.779867 -2.162554 + 6 6 0 -0.032422 -0.346175 -2.004364 + 7 1 0 1.262260 -3.154590 -0.563927 + 8 1 0 -1.081253 -3.891264 -0.834439 + 9 6 0 -3.155042 -2.537432 -1.974472 + 10 1 0 -3.825854 -1.711823 -2.248424 + 11 1 0 -3.199837 -3.285113 -2.783260 + 12 1 0 -3.552921 -3.018943 -1.067753 + 13 1 0 -2.073994 -0.085174 -2.594082 + 14 1 0 0.242756 0.660282 -2.321568 + 15 53 0 2.894882 -0.608006 -1.266777 + 16 35 0 -2.012287 2.825058 -0.963945 + 17 28 0 -1.035668 1.320290 0.466782 + 18 7 0 0.702082 1.025253 1.365079 + 19 6 0 1.737121 1.881371 1.357132 + 20 6 0 2.923006 1.566452 2.026213 + 21 6 0 3.038315 0.348463 2.686029 + 22 6 0 1.964776 -0.533965 2.669832 + 23 6 0 0.801193 -0.158089 2.000535 + 24 6 0 -0.420655 -0.985978 1.952153 + 25 6 0 -0.513553 -2.264833 2.501304 + 26 6 0 -1.729011 -2.933567 2.429320 + 27 6 0 -2.812634 -2.306246 1.823187 + 28 6 0 -2.657111 -1.026217 1.285273 + 29 7 0 -1.470545 -0.399590 1.347822 + 30 6 0 1.565136 3.153905 0.598654 + 31 1 0 3.749475 2.278710 2.014486 + 32 1 0 3.961061 0.085002 3.207116 + 33 1 0 2.029822 -1.495057 3.179009 + 34 1 0 0.349676 -2.732040 2.974407 + 35 1 0 -1.832434 -3.936743 2.848560 + 36 1 0 -3.784975 -2.798289 1.764419 + 37 6 0 -3.785324 -0.286562 0.649226 + 38 1 0 0.663654 3.688911 0.933428 + 39 1 0 1.407471 2.937022 -0.469574 + 40 1 0 2.440519 3.807019 0.705575 + 41 1 0 -3.481836 0.115407 -0.328954 + 42 1 0 -4.054012 0.588882 1.261173 + 43 1 0 -4.671324 -0.923362 0.532161 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1759897 0.1332037 0.1185681 + Leave Link 202 at Tue Dec 19 08:04:02 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.4569365235 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0723183038 Hartrees. + Nuclear repulsion after empirical dispersion term = 3606.3846182197 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 08:04:02 2023, MaxMem= 4718592000 cpu: 0.8 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24500 LenP2D= 63775. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 08:04:03 2023, MaxMem= 4718592000 cpu: 22.8 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 08:04:03 2023, MaxMem= 4718592000 cpu: 2.2 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 0.001070 -0.000324 -0.001242 Ang= 0.19 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + Leave Link 401 at Tue Dec 19 08:04:04 2023, MaxMem= 4718592000 cpu: 14.8 elap: 0.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.26023327120 + DIIS: error= 1.78D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.26023327120 IErMin= 1 ErrMin= 1.78D-04 + ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-05 BMatP= 6.12D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.470 Goal= None Shift= 0.000 + Gap= 0.444 Goal= None Shift= 0.000 + RMSDP=1.22D-05 MaxDP=6.63D-04 OVMax= 9.52D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.22D-05 CP: 1.00D+00 + E= -5223.26025546349 Delta-E= -0.000022192295 Rises=F Damp=F + DIIS: error= 1.42D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.26025546349 IErMin= 2 ErrMin= 1.42D-05 + ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-07 BMatP= 6.12D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.604D-01 0.106D+01 + Coeff: -0.604D-01 0.106D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.44D-06 MaxDP=9.85D-05 DE=-2.22D-05 OVMax= 3.11D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.24D-06 CP: 1.00D+00 1.08D+00 + E= -5223.26025545097 Delta-E= 0.000000012518 Rises=F Damp=F + DIIS: error= 3.49D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -5223.26025546349 IErMin= 2 ErrMin= 1.42D-05 + ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-06 BMatP= 8.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.509D-01 0.761D+00 0.290D+00 + Coeff: -0.509D-01 0.761D+00 0.290D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.29D-06 MaxDP=1.15D-04 DE= 1.25D-08 OVMax= 3.83D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 8.81D-07 CP: 1.00D+00 1.09D+00 5.86D-01 + E= -5223.26025579995 Delta-E= -0.000000348979 Rises=F Damp=F + DIIS: error= 1.93D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.26025579995 IErMin= 2 ErrMin= 1.42D-05 + ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-07 BMatP= 8.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.293D-01 0.394D+00 0.258D+00 0.377D+00 + Coeff: -0.293D-01 0.394D+00 0.258D+00 0.377D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.71D-07 MaxDP=4.70D-05 DE=-3.49D-07 OVMax= 1.68D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.77D-07 CP: 1.00D+00 1.10D+00 5.14D-01 6.69D-01 + E= -5223.26025586242 Delta-E= -0.000000062468 Rises=F Damp=F + DIIS: error= 5.64D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.26025586242 IErMin= 5 ErrMin= 5.64D-06 + ErrMax= 5.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-08 BMatP= 6.46D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.775D-02 0.828D-01 0.106D+00 0.286D+00 0.533D+00 + Coeff: -0.775D-02 0.828D-01 0.106D+00 0.286D+00 0.533D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.64D-07 MaxDP=1.67D-05 DE=-6.25D-08 OVMax= 6.76D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.75D-07 CP: 1.00D+00 1.10D+00 5.78D-01 7.95D-01 7.32D-01 + E= -5223.26025588215 Delta-E= -0.000000019732 Rises=F Damp=F + DIIS: error= 2.47D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26025588215 IErMin= 6 ErrMin= 2.47D-06 + ErrMax= 2.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 7.99D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D-02-0.314D-01 0.166D-01 0.955D-01 0.356D+00 0.563D+00 + Coeff: 0.126D-02-0.314D-01 0.166D-01 0.955D-01 0.356D+00 0.563D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.84D-07 MaxDP=1.43D-05 DE=-1.97D-08 OVMax= 5.89D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.42D-07 CP: 1.00D+00 1.10D+00 5.93D-01 8.44D-01 9.05D-01 + CP: 8.95D-01 + E= -5223.26025589028 Delta-E= -0.000000008131 Rises=F Damp=F + DIIS: error= 2.23D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26025589028 IErMin= 7 ErrMin= 2.23D-06 + ErrMax= 2.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 1.52D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.162D-02-0.249D-01-0.786D-02-0.824D-03 0.739D-01 0.237D+00 + Coeff-Com: 0.721D+00 + Coeff: 0.162D-02-0.249D-01-0.786D-02-0.824D-03 0.739D-01 0.237D+00 + Coeff: 0.721D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.37D-07 MaxDP=1.42D-05 DE=-8.13D-09 OVMax= 6.27D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 7.52D-08 CP: 1.00D+00 1.10D+00 6.02D-01 8.78D-01 9.77D-01 + CP: 1.18D+00 1.44D+00 + E= -5223.26025589531 Delta-E= -0.000000005028 Rises=F Damp=F + DIIS: error= 2.02D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.26025589531 IErMin= 8 ErrMin= 2.02D-06 + ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 3.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.136D-03 0.157D-01-0.257D-01-0.108D+00-0.336D+00-0.427D+00 + Coeff-Com: 0.547D+00 0.133D+01 + Coeff: -0.136D-03 0.157D-01-0.257D-01-0.108D+00-0.336D+00-0.427D+00 + Coeff: 0.547D+00 0.133D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.18D-07 MaxDP=3.56D-05 DE=-5.03D-09 OVMax= 1.61D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 8.43D-08 CP: 1.00D+00 1.10D+00 6.19D-01 9.56D-01 1.16D+00 + CP: 1.77D+00 2.96D+00 1.83D+00 + E= -5223.26025590502 Delta-E= -0.000000009712 Rises=F Damp=F + DIIS: error= 1.46D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26025590502 IErMin= 9 ErrMin= 1.46D-06 + ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 2.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.129D-02 0.314D-01-0.155D-01-0.875D-01-0.331D+00-0.536D+00 + Coeff-Com: -0.105D+00 0.109D+01 0.956D+00 + Coeff: -0.129D-02 0.314D-01-0.155D-01-0.875D-01-0.331D+00-0.536D+00 + Coeff: -0.105D+00 0.109D+01 0.956D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.25D-07 MaxDP=3.69D-05 DE=-9.71D-09 OVMax= 1.73D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.23D-07 CP: 1.00D+00 1.10D+00 6.34D-01 1.02D+00 1.33D+00 + CP: 2.35D+00 3.00D+00 3.00D+00 1.49D+00 + E= -5223.26025591133 Delta-E= -0.000000006310 Rises=F Damp=F + DIIS: error= 8.17D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26025591133 IErMin=10 ErrMin= 8.17D-07 + ErrMax= 8.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-10 BMatP= 1.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.605D-03 0.909D-02 0.381D-02 0.609D-02-0.212D-01-0.851D-01 + Coeff-Com: -0.312D+00-0.782D-01 0.516D+00 0.963D+00 + Coeff: -0.605D-03 0.909D-02 0.381D-02 0.609D-02-0.212D-01-0.851D-01 + Coeff: -0.312D+00-0.782D-01 0.516D+00 0.963D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.10D-07 MaxDP=2.42D-05 DE=-6.31D-09 OVMax= 1.18D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 6.31D-08 CP: 1.00D+00 1.10D+00 6.42D-01 1.06D+00 1.41D+00 + CP: 2.67D+00 3.00D+00 3.00D+00 2.36D+00 1.68D+00 + E= -5223.26025591361 Delta-E= -0.000000002277 Rises=F Damp=F + DIIS: error= 4.13D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26025591361 IErMin=11 ErrMin= 4.13D-07 + ErrMax= 4.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 4.78D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.208D-03-0.727D-02 0.673D-02 0.340D-01 0.101D+00 0.148D+00 + Coeff-Com: -0.854D-01-0.396D+00-0.123D+00 0.349D+00 0.972D+00 + Coeff: 0.208D-03-0.727D-02 0.673D-02 0.340D-01 0.101D+00 0.148D+00 + Coeff: -0.854D-01-0.396D+00-0.123D+00 0.349D+00 0.972D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.03D-07 MaxDP=1.20D-05 DE=-2.28D-09 OVMax= 5.70D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 3.69D-08 CP: 1.00D+00 1.10D+00 6.45D-01 1.06D+00 1.44D+00 + CP: 2.79D+00 3.00D+00 3.00D+00 2.93D+00 1.97D+00 + CP: 1.56D+00 + E= -5223.26025591416 Delta-E= -0.000000000549 Rises=F Damp=F + DIIS: error= 2.38D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.26025591416 IErMin=12 ErrMin= 2.38D-07 + ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-11 BMatP= 1.52D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.336D-03-0.760D-02 0.273D-02 0.199D-01 0.670D-01 0.113D+00 + Coeff-Com: 0.414D-01-0.209D+00-0.232D+00-0.995D-01 0.595D+00 0.709D+00 + Coeff: 0.336D-03-0.760D-02 0.273D-02 0.199D-01 0.670D-01 0.113D+00 + Coeff: 0.414D-01-0.209D+00-0.232D+00-0.995D-01 0.595D+00 0.709D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.10D-08 MaxDP=5.71D-06 DE=-5.49D-10 OVMax= 2.61D-05 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 2.72D-08 CP: 1.00D+00 1.10D+00 6.46D-01 1.06D+00 1.44D+00 + CP: 2.82D+00 3.00D+00 3.00D+00 3.00D+00 2.09D+00 + CP: 1.91D+00 1.49D+00 + E= -5223.26025591439 Delta-E= -0.000000000233 Rises=F Damp=F + DIIS: error= 1.75D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.26025591439 IErMin=13 ErrMin= 1.75D-07 + ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-11 BMatP= 8.82D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.698D-04-0.340D-04-0.223D-02-0.800D-02-0.227D-01-0.300D-01 + Coeff-Com: 0.592D-01 0.119D+00-0.417D-01-0.240D+00-0.211D+00 0.391D+00 + Coeff-Com: 0.987D+00 + Coeff: 0.698D-04-0.340D-04-0.223D-02-0.800D-02-0.227D-01-0.300D-01 + Coeff: 0.592D-01 0.119D+00-0.417D-01-0.240D+00-0.211D+00 0.391D+00 + Coeff: 0.987D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.32D-08 MaxDP=4.76D-06 DE=-2.33D-10 OVMax= 2.06D-05 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 1.41D-08 CP: 1.00D+00 1.10D+00 6.47D-01 1.06D+00 1.44D+00 + CP: 2.83D+00 3.00D+00 3.00D+00 3.00D+00 2.17D+00 + CP: 2.21D+00 2.12D+00 1.75D+00 + E= -5223.26025591448 Delta-E= -0.000000000087 Rises=F Damp=F + DIIS: error= 1.33D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.26025591448 IErMin=14 ErrMin= 1.33D-07 + ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 3.61D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.819D-04 0.279D-02-0.251D-02-0.113D-01-0.383D-01-0.588D-01 + Coeff-Com: 0.182D-01 0.146D+00 0.606D-01-0.104D+00-0.339D+00-0.274D-01 + Coeff-Com: 0.600D+00 0.754D+00 + Coeff: -0.819D-04 0.279D-02-0.251D-02-0.113D-01-0.383D-01-0.588D-01 + Coeff: 0.182D-01 0.146D+00 0.606D-01-0.104D+00-0.339D+00-0.274D-01 + Coeff: 0.600D+00 0.754D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.25D-08 MaxDP=2.69D-06 DE=-8.73D-11 OVMax= 1.08D-05 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 7.76D-09 CP: 1.00D+00 1.10D+00 6.47D-01 1.06D+00 1.44D+00 + CP: 2.83D+00 3.00D+00 3.00D+00 3.00D+00 2.20D+00 + CP: 2.34D+00 2.44D+00 2.22D+00 1.30D+00 + E= -5223.26025591453 Delta-E= -0.000000000055 Rises=F Damp=F + DIIS: error= 1.03D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.26025591453 IErMin=15 ErrMin= 1.03D-07 + ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-12 BMatP= 1.98D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.729D-04 0.154D-02-0.538D-03-0.279D-02-0.116D-01-0.193D-01 + Coeff-Com: -0.176D-01 0.259D-01 0.550D-01 0.540D-01-0.886D-01-0.184D+00 + Coeff-Com: -0.105D+00 0.398D+00 0.895D+00 + Coeff: -0.729D-04 0.154D-02-0.538D-03-0.279D-02-0.116D-01-0.193D-01 + Coeff: -0.176D-01 0.259D-01 0.550D-01 0.540D-01-0.886D-01-0.184D+00 + Coeff: -0.105D+00 0.398D+00 0.895D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.45D-08 MaxDP=2.06D-06 DE=-5.46D-11 OVMax= 7.18D-06 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 6.39D-09 CP: 1.00D+00 1.10D+00 6.47D-01 1.06D+00 1.44D+00 + CP: 2.83D+00 3.00D+00 3.00D+00 3.00D+00 2.22D+00 + CP: 2.41D+00 2.61D+00 2.46D+00 1.71D+00 1.65D+00 + E= -5223.26025591456 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 8.56D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -5223.26025591456 IErMin=16 ErrMin= 8.56D-08 + ErrMax= 8.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-12 BMatP= 9.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.711D-05-0.840D-03 0.123D-02 0.569D-02 0.175D-01 0.262D-01 + Coeff-Com: -0.256D-01-0.817D-01 0.352D-03 0.113D+00 0.166D+00-0.111D+00 + Coeff-Com: -0.476D+00-0.246D+00 0.614D+00 0.997D+00 + Coeff: 0.711D-05-0.840D-03 0.123D-02 0.569D-02 0.175D-01 0.262D-01 + Coeff: -0.256D-01-0.817D-01 0.352D-03 0.113D+00 0.166D+00-0.111D+00 + Coeff: -0.476D+00-0.246D+00 0.614D+00 0.997D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.47D-08 MaxDP=2.33D-06 DE=-2.91D-11 OVMax= 6.97D-06 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 4.10D-09 CP: 1.00D+00 1.10D+00 6.47D-01 1.06D+00 1.44D+00 + CP: 2.84D+00 3.00D+00 3.00D+00 3.00D+00 2.23D+00 + CP: 2.45D+00 2.74D+00 2.63D+00 2.09D+00 2.83D+00 + CP: 1.80D+00 + E= -5223.26025591459 Delta-E= -0.000000000022 Rises=F Damp=F + DIIS: error= 5.98D-08 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -5223.26025591459 IErMin=17 ErrMin= 5.98D-08 + ErrMax= 5.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 5.64D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.476D-04-0.128D-02 0.874D-03 0.380D-02 0.139D-01 0.218D-01 + Coeff-Com: -0.459D-05-0.480D-01-0.331D-01 0.140D-01 0.126D+00 0.674D-01 + Coeff-Com: -0.140D+00-0.355D+00-0.287D+00 0.431D+00 0.119D+01 + Coeff: 0.476D-04-0.128D-02 0.874D-03 0.380D-02 0.139D-01 0.218D-01 + Coeff: -0.459D-05-0.480D-01-0.331D-01 0.140D-01 0.126D+00 0.674D-01 + Coeff: -0.140D+00-0.355D+00-0.287D+00 0.431D+00 0.119D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.38D-08 MaxDP=2.26D-06 DE=-2.18D-11 OVMax= 6.46D-06 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 7.41D-09 CP: 1.00D+00 1.10D+00 6.47D-01 1.06D+00 1.44D+00 + CP: 2.84D+00 3.00D+00 3.00D+00 3.00D+00 2.24D+00 + CP: 2.48D+00 2.81D+00 2.74D+00 2.44D+00 3.00D+00 + CP: 2.96D+00 1.93D+00 + E= -5223.26025591455 Delta-E= 0.000000000040 Rises=F Damp=F + DIIS: error= 3.75D-08 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=17 EnMin= -5223.26025591459 IErMin=18 ErrMin= 3.75D-08 + ErrMax= 3.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 2.61D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.164D-04-0.514D-04-0.374D-03-0.167D-02-0.434D-02-0.587D-02 + Coeff-Com: 0.143D-01 0.264D-01-0.132D-01-0.568D-01-0.445D-01 0.871D-01 + Coeff-Com: 0.211D+00-0.158D-02-0.458D+00-0.418D+00 0.454D+00 0.121D+01 + Coeff: 0.164D-04-0.514D-04-0.374D-03-0.167D-02-0.434D-02-0.587D-02 + Coeff: 0.143D-01 0.264D-01-0.132D-01-0.568D-01-0.445D-01 0.871D-01 + Coeff: 0.211D+00-0.158D-02-0.458D+00-0.418D+00 0.454D+00 0.121D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.21D-08 MaxDP=1.96D-06 DE= 4.00D-11 OVMax= 5.91D-06 + + Cycle 19 Pass 1 IDiag 1: + RMSU= 6.37D-09 CP: 1.00D+00 1.10D+00 6.47D-01 1.06D+00 1.44D+00 + CP: 2.84D+00 3.00D+00 3.00D+00 3.00D+00 2.24D+00 + CP: 2.50D+00 2.85D+00 2.82D+00 2.71D+00 3.00D+00 + CP: 3.00D+00 3.00D+00 1.99D+00 + E= -5223.26025591457 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 1.98D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=17 EnMin= -5223.26025591459 IErMin=19 ErrMin= 1.98D-08 + ErrMax= 1.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-13 BMatP= 1.12D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.879D-05 0.503D-03-0.619D-03-0.278D-02-0.868D-02-0.132D-01 + Coeff-Com: 0.884D-02 0.374D-01 0.632D-02-0.409D-01-0.816D-01 0.228D-01 + Coeff-Com: 0.190D+00 0.154D+00-0.160D+00-0.454D+00-0.228D+00 0.769D+00 + Coeff-Com: 0.801D+00 + Coeff: -0.879D-05 0.503D-03-0.619D-03-0.278D-02-0.868D-02-0.132D-01 + Coeff: 0.884D-02 0.374D-01 0.632D-02-0.409D-01-0.816D-01 0.228D-01 + Coeff: 0.190D+00 0.154D+00-0.160D+00-0.454D+00-0.228D+00 0.769D+00 + Coeff: 0.801D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.45D-09 MaxDP=1.05D-06 DE=-2.91D-11 OVMax= 3.31D-06 + + Cycle 20 Pass 1 IDiag 1: + RMSU= 2.86D-09 CP: 1.00D+00 1.10D+00 6.47D-01 1.06D+00 1.45D+00 + CP: 2.84D+00 3.00D+00 3.00D+00 3.00D+00 2.25D+00 + CP: 2.51D+00 2.87D+00 2.85D+00 2.83D+00 3.00D+00 + CP: 3.00D+00 3.00D+00 2.54D+00 1.55D+00 + E= -5223.26025591456 Delta-E= 0.000000000011 Rises=F Damp=F + DIIS: error= 1.10D-08 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=17 EnMin= -5223.26025591459 IErMin=20 ErrMin= 1.10D-08 + ErrMax= 1.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-13 BMatP= 5.41D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.679D-05 0.225D-03-0.168D-03-0.922D-03-0.273D-02-0.446D-02 + Coeff-Com: 0.929D-03 0.109D-01 0.503D-02-0.620D-02-0.256D-01-0.876D-02 + Coeff-Com: 0.378D-01 0.719D-01 0.257D-01-0.114D+00-0.211D+00 0.932D-01 + Coeff-Com: 0.376D+00 0.752D+00 + Coeff: -0.679D-05 0.225D-03-0.168D-03-0.922D-03-0.273D-02-0.446D-02 + Coeff: 0.929D-03 0.109D-01 0.503D-02-0.620D-02-0.256D-01-0.876D-02 + Coeff: 0.378D-01 0.719D-01 0.257D-01-0.114D+00-0.211D+00 0.932D-01 + Coeff: 0.376D+00 0.752D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.01D-09 MaxDP=3.19D-07 DE= 1.09D-11 OVMax= 1.09D-06 + + SCF Done: E(UPBE1PBE) = -5223.26025591 A.U. after 20 cycles + NFock= 20 Conv=0.20D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + = 0.00000000000 + KE= 5.024885646092D+03 PE=-1.955578330694D+04 EE= 5.701252786712D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7794, after 0.7504 + Leave Link 502 at Tue Dec 19 08:05:52 2023, MaxMem= 4718592000 cpu: 3868.8 elap: 108.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24500 LenP2D= 63775. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 08:05:53 2023, MaxMem= 4718592000 cpu: 30.1 elap: 1.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 08:05:53 2023, MaxMem= 4718592000 cpu: 0.3 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 08:06:08 2023, MaxMem= 4718592000 cpu: 526.2 elap: 14.8 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 8.85159320D-01-2.58939909D+00 2.07403018D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000166097 -0.000093385 0.000036204 + 2 6 0.000204049 -0.000065964 0.000129446 + 3 6 0.000076322 0.000154662 -0.000124246 + 4 6 -0.000128493 -0.000119089 0.000072071 + 5 6 0.000138181 -0.000016769 0.000047168 + 6 6 0.000136293 0.000166089 -0.000139582 + 7 1 -0.000012865 0.000029608 -0.000040566 + 8 1 -0.000009978 -0.000000499 -0.000006317 + 9 6 -0.000003682 -0.000023205 -0.000065823 + 10 1 0.000013568 0.000006354 0.000010986 + 11 1 -0.000001233 0.000010090 0.000026029 + 12 1 0.000025293 0.000012486 0.000022255 + 13 1 -0.000051112 -0.000038588 0.000019800 + 14 1 -0.000182162 -0.000043636 0.000030970 + 15 53 -0.000028869 0.000028497 -0.000038594 + 16 35 0.000035557 0.000008596 0.000025530 + 17 28 -0.000078444 -0.000068751 -0.000002290 + 18 7 -0.000025714 0.000033764 -0.000053073 + 19 6 0.000050032 -0.000031283 0.000053512 + 20 6 0.000014771 0.000033556 -0.000030729 + 21 6 -0.000051930 0.000002028 0.000002179 + 22 6 0.000005186 -0.000026259 0.000009349 + 23 6 0.000011784 0.000020637 0.000000930 + 24 6 0.000022213 -0.000007863 -0.000013323 + 25 6 -0.000020306 0.000006547 -0.000000987 + 26 6 0.000015148 -0.000012368 0.000012933 + 27 6 0.000017335 -0.000007534 -0.000016930 + 28 6 -0.000045782 -0.000001562 -0.000001770 + 29 7 0.000043279 0.000040919 0.000034482 + 30 6 -0.000011438 -0.000004742 -0.000007414 + 31 1 0.000001318 -0.000004453 0.000000574 + 32 1 0.000008409 0.000002041 -0.000005952 + 33 1 -0.000003456 0.000004527 0.000004099 + 34 1 0.000000650 -0.000007330 -0.000008081 + 35 1 -0.000002648 0.000003745 -0.000000952 + 36 1 -0.000002237 0.000002923 0.000004369 + 37 6 -0.000006874 0.000006244 0.000005048 + 38 1 0.000005106 0.000009526 -0.000006867 + 39 1 0.000000627 0.000000212 0.000001468 + 40 1 0.000003135 -0.000006433 0.000010224 + 41 1 0.000006562 -0.000005249 0.000001263 + 42 1 0.000000659 -0.000000905 -0.000004424 + 43 1 -0.000002153 0.000002814 0.000007031 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000204049 RMS 0.000053051 + Leave Link 716 at Tue Dec 19 08:06:08 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000189306 RMS 0.000025366 + Search for a local minimum. + Step number 16 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 9 10 11 + 12 13 14 15 16 + DE= -1.20D-06 DEPred=-7.06D-07 R= 1.70D+00 + TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 8.2861D-01 6.8384D-02 + Trust test= 1.70D+00 RLast= 2.28D-02 DXMaxT set to 4.93D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 0 + Eigenvalues --- 0.00050 0.00156 0.00505 0.00877 0.01014 + Eigenvalues --- 0.01481 0.01578 0.01709 0.01735 0.01805 + Eigenvalues --- 0.01956 0.02024 0.02031 0.02062 0.02081 + Eigenvalues --- 0.02101 0.02109 0.02124 0.02153 0.02165 + Eigenvalues --- 0.02172 0.02188 0.02191 0.02201 0.02205 + Eigenvalues --- 0.02220 0.02222 0.02238 0.02296 0.02340 + Eigenvalues --- 0.02610 0.03165 0.03667 0.06475 0.07139 + Eigenvalues --- 0.07175 0.07181 0.07239 0.07492 0.07525 + Eigenvalues --- 0.09378 0.11497 0.12219 0.13436 0.13966 + Eigenvalues --- 0.14531 0.14773 0.15840 0.15952 0.15996 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 + Eigenvalues --- 0.16006 0.16015 0.16021 0.16040 0.16084 + Eigenvalues --- 0.16299 0.18127 0.20077 0.21433 0.22027 + Eigenvalues --- 0.22126 0.22139 0.23141 0.23524 0.23722 + Eigenvalues --- 0.24494 0.24890 0.24905 0.24918 0.25018 + Eigenvalues --- 0.25353 0.26574 0.32434 0.33256 0.33268 + Eigenvalues --- 0.33321 0.33367 0.33457 0.33537 0.33541 + Eigenvalues --- 0.33668 0.33728 0.33856 0.33881 0.33971 + Eigenvalues --- 0.34187 0.34564 0.34567 0.34686 0.34737 + Eigenvalues --- 0.34810 0.34927 0.35343 0.35643 0.40163 + Eigenvalues --- 0.41562 0.42093 0.42226 0.42379 0.43640 + Eigenvalues --- 0.44239 0.45342 0.46086 0.46176 0.46333 + Eigenvalues --- 0.47016 0.47147 0.48213 0.49718 0.52818 + Eigenvalues --- 0.53722 0.55202 0.56007 + RFO step: Lambda=-7.23875442D-07 EMin= 5.04746658D-04 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00145316 RMS(Int)= 0.00000118 + Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000014 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 + ITry= 1 IFail=0 DXMaxC= 5.72D-03 DCOld= 1.00D+10 DXMaxT= 4.93D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63807 0.00016 0.00000 0.00027 0.00027 2.63834 + R2 2.63258 -0.00009 0.00000 -0.00017 -0.00017 2.63241 + R3 3.94003 0.00004 0.00000 0.00019 0.00019 3.94021 + R4 7.03154 0.00001 0.00000 0.00057 0.00057 7.03211 + R5 2.62961 -0.00007 0.00000 -0.00015 -0.00015 2.62946 + R6 2.06244 0.00004 0.00000 0.00009 0.00009 2.06252 + R7 2.64785 0.00015 0.00000 0.00028 0.00028 2.64813 + R8 2.06676 -0.00001 0.00000 -0.00002 -0.00002 2.06674 + R9 2.64057 -0.00001 0.00000 -0.00005 -0.00005 2.64052 + R10 2.83508 0.00001 0.00000 0.00001 0.00001 2.83509 + R11 2.63666 0.00012 0.00000 0.00023 0.00023 2.63690 + R12 2.06516 0.00006 0.00000 0.00011 0.00011 2.06527 + R13 2.06084 0.00019 0.00000 0.00037 0.00037 2.06121 + R14 2.07584 -0.00000 0.00000 -0.00001 -0.00001 2.07583 + R15 2.08314 -0.00002 0.00000 -0.00007 -0.00007 2.08307 + R16 2.08067 0.00003 0.00000 0.00009 0.00009 2.08077 + R17 8.89834 0.00002 0.00000 0.00206 0.00206 8.90040 + R18 4.33612 -0.00002 0.00000 0.00000 0.00000 4.33613 + R19 3.73849 0.00003 0.00000 -0.00001 -0.00001 3.73848 + R20 3.74306 0.00002 0.00000 0.00013 0.00013 3.74319 + R21 2.53836 -0.00005 0.00000 -0.00006 -0.00006 2.53830 + R22 2.54512 0.00001 0.00000 0.00003 0.00003 2.54516 + R23 2.64100 0.00003 0.00000 0.00004 0.00004 2.64104 + R24 2.81830 0.00000 0.00000 0.00002 0.00002 2.81831 + R25 2.62675 -0.00003 0.00000 -0.00003 -0.00003 2.62672 + R26 2.06188 -0.00000 0.00000 -0.00001 -0.00001 2.06187 + R27 2.62626 0.00003 0.00000 0.00004 0.00004 2.62630 + R28 2.06353 0.00000 0.00000 0.00001 0.00001 2.06354 + R29 2.63423 -0.00001 0.00000 -0.00002 -0.00002 2.63421 + R30 2.05901 -0.00000 0.00000 0.00000 0.00000 2.05901 + R31 2.79057 0.00002 0.00000 0.00003 0.00003 2.79060 + R32 2.63593 -0.00001 0.00000 -0.00001 -0.00001 2.63591 + R33 2.54330 -0.00000 0.00000 -0.00001 -0.00001 2.54330 + R34 2.62510 0.00002 0.00000 0.00003 0.00003 2.62514 + R35 2.05908 -0.00000 0.00000 0.00000 0.00000 2.05909 + R36 2.62880 -0.00000 0.00000 0.00001 0.00001 2.62882 + R37 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 + R38 2.64022 0.00001 0.00000 0.00001 0.00001 2.64023 + R39 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 + R40 2.53851 -0.00003 0.00000 -0.00004 -0.00004 2.53847 + R41 2.81849 0.00001 0.00000 0.00001 0.00001 2.81849 + R42 2.07954 -0.00001 0.00000 -0.00000 -0.00000 2.07953 + R43 2.08128 -0.00000 0.00000 -0.00002 -0.00002 2.08127 + R44 2.07378 -0.00001 0.00000 -0.00002 -0.00002 2.07376 + R45 2.07915 -0.00000 0.00000 0.00000 0.00000 2.07915 + R46 2.08134 -0.00000 0.00000 -0.00004 -0.00004 2.08130 + R47 2.07372 -0.00000 0.00000 -0.00000 -0.00000 2.07372 + A1 2.10261 -0.00001 0.00000 -0.00006 -0.00006 2.10256 + A2 2.08829 0.00001 0.00000 0.00004 0.00004 2.08833 + A3 1.89627 -0.00001 0.00000 0.00001 0.00001 1.89627 + A4 2.09227 0.00000 0.00000 0.00001 0.00001 2.09228 + A5 0.96587 0.00002 0.00000 -0.00075 -0.00075 0.96512 + A6 2.08255 0.00004 0.00000 0.00013 0.00013 2.08268 + A7 2.10240 -0.00005 0.00000 -0.00025 -0.00025 2.10216 + A8 2.09821 0.00001 0.00000 0.00011 0.00011 2.09832 + A9 2.11939 -0.00004 0.00000 -0.00012 -0.00012 2.11926 + A10 2.07727 0.00001 0.00000 0.00000 0.00000 2.07728 + A11 2.08651 0.00003 0.00000 0.00012 0.00012 2.08662 + A12 2.05945 0.00001 0.00000 0.00003 0.00003 2.05948 + A13 2.10539 -0.00005 0.00000 -0.00019 -0.00019 2.10520 + A14 2.11829 0.00004 0.00000 0.00017 0.00017 2.11846 + A15 2.12010 0.00000 0.00000 0.00001 0.00001 2.12011 + A16 2.09932 0.00003 0.00000 0.00012 0.00012 2.09944 + A17 2.06364 -0.00003 0.00000 -0.00013 -0.00013 2.06352 + A18 2.08158 0.00000 0.00000 -0.00000 -0.00000 2.08158 + A19 2.11641 0.00002 0.00000 0.00015 0.00015 2.11656 + A20 2.08519 -0.00002 0.00000 -0.00015 -0.00015 2.08504 + A21 1.94692 0.00001 0.00000 0.00005 0.00005 1.94696 + A22 1.93561 0.00002 0.00000 0.00020 0.00020 1.93580 + A23 1.94293 0.00000 0.00000 -0.00007 -0.00007 1.94286 + A24 1.87757 -0.00001 0.00000 0.00008 0.00008 1.87765 + A25 1.88955 -0.00002 0.00000 -0.00020 -0.00020 1.88935 + A26 1.86806 -0.00001 0.00000 -0.00007 -0.00007 1.86799 + A27 1.92578 0.00002 0.00000 0.00113 0.00113 1.92691 + A28 1.23820 -0.00001 0.00000 0.00009 0.00009 1.23829 + A29 1.32100 -0.00000 0.00000 0.00022 0.00022 1.32122 + A30 1.97608 0.00003 0.00000 0.00155 0.00155 1.97763 + A31 0.89294 -0.00001 0.00000 -0.00009 -0.00009 0.89285 + A32 1.56224 0.00000 0.00000 -0.00026 -0.00026 1.56198 + A33 2.42613 0.00005 0.00000 0.00041 0.00040 2.42653 + A34 2.42390 -0.00003 0.00000 -0.00027 -0.00028 2.42362 + A35 1.43174 -0.00001 0.00000 -0.00002 -0.00002 1.43171 + A36 2.18843 -0.00002 0.00000 -0.00000 -0.00000 2.18843 + A37 1.99315 0.00001 0.00000 -0.00001 -0.00001 1.99314 + A38 2.10142 0.00001 0.00000 0.00001 0.00001 2.10144 + A39 2.10295 0.00001 0.00000 0.00003 0.00003 2.10298 + A40 2.04651 -0.00001 0.00000 -0.00006 -0.00006 2.04645 + A41 2.13365 0.00000 0.00000 0.00004 0.00004 2.13369 + A42 2.08874 -0.00001 0.00000 -0.00001 -0.00001 2.08872 + A43 2.08346 0.00000 0.00000 -0.00002 -0.00002 2.08344 + A44 2.11095 0.00001 0.00000 0.00004 0.00004 2.11098 + A45 2.07917 -0.00001 0.00000 -0.00002 -0.00002 2.07915 + A46 2.10369 0.00001 0.00000 0.00006 0.00006 2.10375 + A47 2.10032 -0.00001 0.00000 -0.00004 -0.00004 2.10028 + A48 2.07052 0.00001 0.00000 0.00004 0.00004 2.07056 + A49 2.10425 -0.00001 0.00000 -0.00002 -0.00002 2.10424 + A50 2.10837 -0.00000 0.00000 -0.00002 -0.00002 2.10834 + A51 2.12337 -0.00002 0.00000 -0.00004 -0.00004 2.12333 + A52 2.00010 -0.00000 0.00000 -0.00000 -0.00000 2.00010 + A53 2.15943 0.00002 0.00000 0.00004 0.00004 2.15947 + A54 2.16061 0.00002 0.00000 0.00006 0.00006 2.16068 + A55 1.99973 -0.00001 0.00000 -0.00004 -0.00004 1.99970 + A56 2.12267 -0.00001 0.00000 -0.00003 -0.00003 2.12265 + A57 2.07058 -0.00000 0.00000 -0.00001 -0.00001 2.07056 + A58 2.10748 0.00000 0.00000 0.00001 0.00001 2.10749 + A59 2.10512 0.00000 0.00000 0.00000 0.00000 2.10513 + A60 2.07952 0.00000 0.00000 0.00002 0.00002 2.07953 + A61 2.10034 -0.00000 0.00000 -0.00002 -0.00002 2.10032 + A62 2.10331 0.00000 0.00000 0.00001 0.00001 2.10332 + A63 2.08771 -0.00001 0.00000 -0.00002 -0.00002 2.08769 + A64 2.11085 0.00001 0.00000 0.00002 0.00002 2.11086 + A65 2.08463 0.00000 0.00000 0.00000 0.00000 2.08463 + A66 2.10339 -0.00000 0.00000 -0.00001 -0.00001 2.10338 + A67 2.13452 0.00000 0.00000 0.00007 0.00007 2.13459 + A68 2.04507 0.00000 0.00000 -0.00005 -0.00005 2.04502 + A69 1.98972 0.00002 0.00000 -0.00008 -0.00008 1.98964 + A70 2.18739 -0.00004 0.00000 -0.00007 -0.00007 2.18732 + A71 2.10218 0.00002 0.00000 0.00005 0.00005 2.10223 + A72 1.93327 -0.00002 0.00000 -0.00018 -0.00018 1.93308 + A73 1.91958 0.00000 0.00000 0.00013 0.00013 1.91971 + A74 1.94580 0.00001 0.00000 0.00007 0.00007 1.94587 + A75 1.84786 0.00001 0.00000 -0.00002 -0.00002 1.84783 + A76 1.91185 -0.00000 0.00000 -0.00007 -0.00007 1.91178 + A77 1.90275 -0.00000 0.00000 0.00008 0.00008 1.90283 + A78 1.93015 0.00001 0.00000 -0.00001 -0.00001 1.93015 + A79 1.91960 -0.00000 0.00000 0.00002 0.00002 1.91962 + A80 1.94814 0.00000 0.00000 0.00004 0.00004 1.94818 + A81 1.84509 0.00000 0.00000 -0.00004 -0.00004 1.84505 + A82 1.91758 -0.00000 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0.001800 NO + RMS Displacement 0.001453 0.001200 NO + Predicted change in Energy=-3.619364D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 08:06:08 2023, MaxMem= 4718592000 cpu: 18.6 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.433061 -0.941771 -2.188334 + 2 6 0 0.939672 -0.721754 -2.316492 + 3 6 0 1.825638 -1.485695 -1.563104 + 4 6 0 1.370341 -2.476898 -0.683365 + 5 6 0 -0.009423 -2.655728 -0.554029 + 6 6 0 -0.915224 -1.894385 -1.293610 + 7 1 0 1.316321 0.036274 -3.005526 + 8 1 0 2.899921 -1.309464 -1.667860 + 9 6 0 2.343080 -3.324720 0.081990 + 10 1 0 1.841776 -3.901849 0.870836 + 11 1 0 2.849362 -4.041915 -0.584644 + 12 1 0 3.127788 -2.710228 0.550012 + 13 1 0 -0.406244 -3.393040 0.148337 + 14 1 0 -1.985701 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7.710757 + 39 H 3.898709 6.096396 7.277481 7.281891 7.220540 + 40 H 5.540042 7.175964 8.605617 8.872803 8.856343 + 41 H 3.864167 5.766715 4.696539 3.136381 2.672080 + 42 H 5.263310 6.752902 5.770957 4.588761 4.205741 + 43 H 5.321913 6.434985 4.856376 3.348912 3.018855 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.771540 0.000000 + 13 H 3.399598 3.621733 0.000000 + 14 H 5.258062 5.432251 2.448919 0.000000 + 15 I 6.827656 6.886809 5.169705 3.123498 0.000000 + 16 Br 6.484735 6.040547 3.335122 3.410289 6.000080 + 17 Ni 6.037452 5.243347 3.522910 3.136955 4.709888 + 18 N 7.142528 6.353540 4.959969 3.731486 3.795899 + 19 C 8.259055 7.606733 5.829525 4.152225 3.799052 + 20 C 9.174173 8.516596 7.001618 5.185145 3.946898 + 21 C 9.057853 8.299841 7.361296 5.741663 4.069206 + 22 C 7.999574 7.113795 6.649481 5.412011 4.045153 + 23 C 6.977039 6.046511 5.419961 4.432902 3.906428 + 24 C 5.953097 4.802902 4.920694 4.626859 4.635900 + 25 C 6.015315 4.749442 5.757544 5.689900 5.342298 + 26 C 5.427359 3.946626 5.785626 6.274226 6.358180 + 27 C 4.725359 3.068765 5.000313 5.942812 6.707983 + 28 C 4.685716 3.210171 4.035548 4.926481 6.125026 + 29 N 5.328196 4.126406 4.000768 4.186378 5.093346 + 30 C 8.694967 8.188046 5.822552 4.059687 4.407026 + 31 H 10.113038 9.533240 7.791657 5.804336 4.453914 + 32 H 9.926672 9.186435 8.371942 6.685611 4.650584 + 33 H 8.131640 7.180115 7.222081 6.171006 4.614309 + 34 H 6.786167 5.627608 6.624440 6.288377 5.380120 + 35 H 5.831483 4.377096 6.672507 7.221901 7.094277 + 36 H 4.611073 2.850940 5.413202 6.699752 7.654705 + 37 C 4.596169 3.233145 3.674705 5.095581 6.958094 + 38 H 8.797228 8.170274 5.845458 4.465843 5.321061 + 39 H 8.079870 7.771279 5.072984 3.155642 3.929853 + 40 H 9.709616 9.253267 6.810298 4.885904 4.858674 + 41 H 4.201368 3.215145 2.675815 4.261766 6.487905 + 42 H 5.665940 4.321403 4.385925 5.594094 7.489850 + 43 H 4.332187 2.864117 4.154809 5.902793 7.785923 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.294580 0.000000 + 18 N 4.004227 1.978318 0.000000 + 19 C 4.509998 2.965756 1.343213 0.000000 + 20 C 5.906609 4.261870 2.379608 1.397578 0.000000 + 21 C 6.705969 4.739923 2.767846 2.410156 1.390001 + 22 C 6.348858 4.158625 2.393289 2.758379 2.396696 + 23 C 5.060159 2.812837 1.346838 2.334376 2.734403 + 24 C 5.055761 2.811299 2.377052 3.637548 4.207241 + 25 C 6.337112 4.155038 3.686960 4.854480 5.168717 + 26 C 6.689623 4.735678 4.766054 6.028886 6.485013 + 27 C 5.893466 4.260135 4.864374 6.201085 6.923690 + 28 C 4.505877 2.967334 3.936871 5.269521 6.197459 + 29 N 4.004370 1.980811 2.598235 3.935949 4.860944 + 30 C 3.918107 3.184802 2.421387 1.491388 2.530218 + 31 H 6.509537 5.119694 3.358481 2.153967 1.091097 + 32 H 7.784189 5.831186 3.859818 3.405212 2.160298 + 33 H 7.222857 4.967835 3.377139 3.847715 3.391084 + 34 H 7.208973 4.962641 4.102659 5.081824 5.099029 + 35 H 7.764195 5.826033 5.765942 6.986904 7.319671 + 36 H 6.496173 5.119052 5.908701 7.249712 8.007336 + 37 C 3.927112 3.189930 4.729591 5.974630 7.094318 + 38 H 3.393442 2.953089 2.698866 2.144417 3.286459 + 39 H 3.456711 3.074357 2.741528 2.135495 3.226129 + 40 H 4.856269 4.280663 3.345935 2.151190 2.645283 + 41 H 3.148653 2.842404 4.606301 5.763634 6.978393 + 42 H 3.754030 3.203375 4.774946 5.931834 7.084242 + 43 H 4.832919 4.273029 5.776312 7.043860 8.130555 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389778 0.000000 + 23 C 2.394030 1.393963 0.000000 + 24 C 3.779455 2.531762 1.476720 0.000000 + 25 C 4.413702 3.027766 2.533370 1.394866 0.000000 + 26 C 5.793706 4.411494 3.780136 2.394284 1.389163 + 27 C 6.482820 5.165488 4.207858 2.735222 2.397392 + 28 C 6.024107 4.849853 3.636626 2.334127 2.758229 + 29 N 4.762368 3.683331 2.375936 1.345855 2.392773 + 30 C 3.794480 4.248493 3.676688 4.786807 6.107645 + 31 H 2.163929 3.394968 3.825017 5.296465 6.249461 + 32 H 1.091976 2.157993 3.391134 4.682065 5.103304 + 33 H 2.158400 1.089584 2.164650 2.787344 2.742564 + 34 H 4.099240 2.744878 2.788907 2.164981 1.089622 + 35 H 6.489707 5.102100 4.683355 3.391700 2.157618 + 36 H 7.570350 6.245600 5.297137 3.826034 3.395587 + 37 C 7.149275 6.099695 4.783076 3.675273 4.248338 + 38 H 4.457011 4.747377 3.994639 4.906146 6.268516 + 39 H 4.395778 4.713432 4.005915 4.959013 6.290393 + 40 H 4.030108 4.788440 4.481828 5.719567 6.987092 + 41 H 7.188728 6.252607 4.884473 3.974098 4.742057 + 42 H 7.236041 6.280902 4.965938 4.018837 4.713409 + 43 H 8.105291 6.982800 5.717624 4.482127 4.792150 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391111 0.000000 + 28 C 2.410019 1.397151 0.000000 + 29 N 2.767174 2.379580 1.343301 0.000000 + 30 C 7.159538 7.104645 5.980832 4.733180 0.000000 + 31 H 7.573343 8.007536 7.245565 5.904752 2.746293 + 32 H 6.488127 7.315571 6.980569 5.761408 4.686514 + 33 H 4.094104 5.093786 5.076745 4.099448 5.337304 + 34 H 2.158415 3.392201 3.847584 3.376268 6.462671 + 35 H 1.092162 2.161191 3.405164 3.859313 8.178123 + 36 H 2.165052 1.091331 2.154513 3.359129 8.087593 + 37 C 3.795270 2.530557 1.491482 2.420487 6.361043 + 38 H 7.198907 6.987350 5.778186 4.630893 1.100442 + 39 H 7.259095 7.109546 5.941111 4.765711 1.101358 + 40 H 8.111245 8.137348 7.048474 5.779630 1.097389 + 41 H 4.468907 3.307309 2.142241 2.669781 5.965507 + 42 H 4.380111 3.200988 2.135528 2.766109 6.209342 + 43 H 4.036974 2.652065 2.152892 3.344454 7.451290 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505963 0.000000 + 33 H 4.307516 2.495377 0.000000 + 34 H 6.131091 4.586348 2.096794 0.000000 + 35 H 8.395698 7.061908 4.581505 2.495745 0.000000 + 36 H 9.088855 8.390306 6.124745 4.308608 2.506791 + 37 C 8.075567 8.166091 6.455607 5.337157 4.687777 + 38 H 3.560272 5.387460 5.811902 6.745077 8.249489 + 39 H 3.477657 5.308558 5.774616 6.716609 8.291178 + 40 H 2.400574 4.735450 5.865072 7.230511 9.100394 + 41 H 7.905125 8.241631 6.729844 5.805269 5.406201 + 42 H 8.017326 8.261358 6.709382 5.775468 5.286792 + 43 H 9.130202 9.093404 7.227591 5.869160 4.743947 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.748258 0.000000 + 38 H 7.910143 5.973389 0.000000 + 39 H 8.051770 6.212411 1.756968 0.000000 + 40 H 9.138239 7.451050 1.795248 1.790304 0.000000 + 41 H 3.599126 1.100237 5.619644 5.647617 7.056838 + 42 H 3.436885 1.101377 5.652027 6.187665 7.266577 + 43 H 2.412157 1.097365 7.063956 7.269856 8.543125 + 41 42 43 + 41 H 0.000000 + 42 H 1.754972 0.000000 + 43 H 1.798644 1.788750 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.86D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.909190 -1.211802 -1.446026 + 2 6 0 0.532573 -2.484610 -1.013190 + 3 6 0 -0.787270 -2.895657 -1.171901 + 4 6 0 -1.745877 -2.062346 -1.763834 + 5 6 0 -1.347502 -0.783436 -2.161506 + 6 6 0 -0.031142 -0.348342 -2.003427 + 7 1 0 1.266148 -3.154645 -0.561349 + 8 1 0 -1.076636 -3.893917 -0.831521 + 9 6 0 -3.151729 -2.542804 -1.972478 + 10 1 0 -3.822942 -1.718557 -2.249518 + 11 1 0 -3.195518 -3.293208 -2.778746 + 12 1 0 -3.550046 -3.021559 -1.064433 + 13 1 0 -2.072907 -0.089648 -2.593780 + 14 1 0 0.243054 0.658300 -2.321562 + 15 53 0 2.896469 -0.607016 -1.265814 + 16 35 0 -2.018887 2.820882 -0.966224 + 17 28 0 -1.037722 1.319256 0.464696 + 18 7 0 0.700700 1.028792 1.363175 + 19 6 0 1.734107 1.886815 1.353827 + 20 6 0 2.920798 1.575010 2.022981 + 21 6 0 3.038435 0.358290 2.684688 + 22 6 0 1.966434 -0.526067 2.670141 + 23 6 0 0.802090 -0.153436 2.000379 + 24 6 0 -0.418203 -0.983719 1.953288 + 25 6 0 -0.508409 -2.262358 2.503375 + 26 6 0 -1.722684 -2.933396 2.432541 + 27 6 0 -2.807826 -2.308516 1.826587 + 28 6 0 -2.654945 -1.028607 1.287616 + 29 7 0 -1.469506 -0.399785 1.349045 + 30 6 0 1.559400 3.158073 0.593816 + 31 1 0 3.745971 2.288740 2.009899 + 32 1 0 3.961746 0.097249 3.206000 + 33 1 0 2.033256 -1.486166 3.180960 + 34 1 0 0.355998 -2.727702 2.976166 + 35 1 0 -1.823987 -3.936473 2.852533 + 36 1 0 -3.779315 -2.802353 1.768806 + 37 6 0 -3.784787 -0.291447 0.651555 + 38 1 0 0.657615 3.692189 0.929194 + 39 1 0 1.400524 2.939642 -0.473909 + 40 1 0 2.433935 3.812625 0.698759 + 41 1 0 -3.483487 0.107526 -0.328527 + 42 1 0 -4.052563 0.585843 1.261219 + 43 1 0 -4.670729 -0.928994 0.538193 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1760142 0.1331604 0.1185284 + Leave Link 202 at Tue Dec 19 08:06:08 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.3105139351 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0723097424 Hartrees. + Nuclear repulsion after empirical dispersion term = 3606.2382041928 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 08:06:08 2023, MaxMem= 4718592000 cpu: 0.8 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24500 LenP2D= 63771. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 08:06:09 2023, MaxMem= 4718592000 cpu: 21.2 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 08:06:09 2023, MaxMem= 4718592000 cpu: 2.0 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999999 0.000645 -0.000096 -0.000783 Ang= 0.12 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + Leave Link 401 at Tue Dec 19 08:06:10 2023, MaxMem= 4718592000 cpu: 17.0 elap: 0.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.26025024667 + DIIS: error= 8.35D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.26025024667 IErMin= 1 ErrMin= 8.35D-05 + ErrMax= 8.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 1.69D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.470 Goal= None Shift= 0.000 + Gap= 0.444 Goal= None Shift= 0.000 + RMSDP=6.62D-06 MaxDP=4.07D-04 OVMax= 4.57D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 6.62D-06 CP: 1.00D+00 + E= -5223.26025638913 Delta-E= -0.000006142465 Rises=F Damp=F + DIIS: error= 6.66D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.26025638913 IErMin= 2 ErrMin= 6.66D-06 + ErrMax= 6.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 1.69D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.630D-01 0.106D+01 + Coeff: -0.630D-01 0.106D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.18D-06 MaxDP=4.35D-05 DE=-6.14D-06 OVMax= 1.32D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.04D-06 CP: 1.00D+00 1.08D+00 + E= -5223.26025645639 Delta-E= -0.000000067255 Rises=F Damp=F + DIIS: error= 5.85D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -5223.26025645639 IErMin= 3 ErrMin= 5.85D-06 + ErrMax= 5.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 1.97D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.417D-01 0.595D+00 0.447D+00 + Coeff: -0.417D-01 0.595D+00 0.447D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.99D-07 MaxDP=3.13D-05 DE=-6.73D-08 OVMax= 6.54D-05 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 4.23D-07 CP: 1.00D+00 1.09D+00 6.01D-01 + E= -5223.26025649337 Delta-E= -0.000000036980 Rises=F Damp=F + DIIS: error= 5.55D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.26025649337 IErMin= 4 ErrMin= 5.55D-06 + ErrMax= 5.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-08 BMatP= 1.97D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.205D-01 0.261D+00 0.343D+00 0.417D+00 + Coeff: -0.205D-01 0.261D+00 0.343D+00 0.417D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.19D-07 MaxDP=2.02D-05 DE=-3.70D-08 OVMax= 7.05D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.07D-07 CP: 1.00D+00 1.10D+00 6.38D-01 8.67D-01 + E= -5223.26025649950 Delta-E= -0.000000006137 Rises=F Damp=F + DIIS: error= 4.64D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.26025649950 IErMin= 5 ErrMin= 4.64D-06 + ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-08 BMatP= 7.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.593D-02 0.550D-01 0.175D+00 0.403D+00 0.372D+00 + Coeff: -0.593D-02 0.550D-01 0.175D+00 0.403D+00 0.372D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.68D-07 MaxDP=1.29D-05 DE=-6.14D-09 OVMax= 4.96D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.34D-07 CP: 1.00D+00 1.10D+00 7.09D-01 8.68D-01 6.63D-01 + E= -5223.26025650470 Delta-E= -0.000000005195 Rises=F Damp=F + DIIS: error= 1.41D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26025650470 IErMin= 6 ErrMin= 1.41D-06 + ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-09 BMatP= 3.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-02-0.305D-01 0.415D-01 0.187D+00 0.297D+00 0.504D+00 + Coeff: 0.113D-02-0.305D-01 0.415D-01 0.187D+00 0.297D+00 0.504D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.30D-08 MaxDP=7.73D-06 DE=-5.20D-09 OVMax= 2.47D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.23D-08 CP: 1.00D+00 1.10D+00 7.18D-01 9.73D-01 8.12D-01 + CP: 8.51D-01 + E= -5223.26025650689 Delta-E= -0.000000002186 Rises=F Damp=F + DIIS: error= 9.55D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26025650689 IErMin= 7 ErrMin= 9.55D-07 + ErrMax= 9.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-10 BMatP= 5.25D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-02-0.240D-01-0.124D-01 0.178D-01 0.677D-01 0.234D+00 + Coeff-Com: 0.716D+00 + Coeff: 0.157D-02-0.240D-01-0.124D-01 0.178D-01 0.677D-01 0.234D+00 + Coeff: 0.716D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.18D-08 MaxDP=8.15D-06 DE=-2.19D-09 OVMax= 2.51D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.11D-08 CP: 1.00D+00 1.10D+00 7.31D-01 1.02D+00 9.26D-01 + CP: 1.13D+00 1.41D+00 + E= -5223.26025650823 Delta-E= -0.000000001341 Rises=F Damp=F + DIIS: error= 8.51D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.26025650823 IErMin= 8 ErrMin= 8.51D-07 + ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-10 BMatP= 8.63D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.129D-03 0.115D-01-0.526D-01-0.172D+00-0.244D+00-0.314D+00 + Coeff-Com: 0.535D+00 0.124D+01 + Coeff: 0.129D-03 0.115D-01-0.526D-01-0.172D+00-0.244D+00-0.314D+00 + Coeff: 0.535D+00 0.124D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.50D-07 MaxDP=1.83D-05 DE=-1.34D-09 OVMax= 5.81D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 4.20D-08 CP: 1.00D+00 1.10D+00 7.52D-01 1.12D+00 1.17D+00 + CP: 1.69D+00 2.75D+00 1.77D+00 + E= -5223.26025651038 Delta-E= -0.000000002154 Rises=F Damp=F + DIIS: error= 6.35D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26025651038 IErMin= 9 ErrMin= 6.35D-07 + ErrMax= 6.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-10 BMatP= 6.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D-02 0.284D-01-0.335D-01-0.157D+00-0.259D+00-0.447D+00 + Coeff-Com: -0.108D+00 0.102D+01 0.956D+00 + Coeff: -0.110D-02 0.284D-01-0.335D-01-0.157D+00-0.259D+00-0.447D+00 + Coeff: -0.108D+00 0.102D+01 0.956D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.59D-07 MaxDP=1.95D-05 DE=-2.15D-09 OVMax= 6.53D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 8.94D-08 CP: 1.00D+00 1.10D+00 7.70D-01 1.22D+00 1.41D+00 + CP: 2.24D+00 3.00D+00 3.00D+00 1.44D+00 + E= -5223.26025651193 Delta-E= -0.000000001552 Rises=F Damp=F + DIIS: error= 3.66D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26025651193 IErMin=10 ErrMin= 3.66D-07 + ErrMax= 3.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 3.66D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.682D-03 0.110D-01 0.505D-02-0.136D-01-0.404D-01-0.116D+00 + Coeff-Com: -0.285D+00 0.653D-02 0.530D+00 0.903D+00 + Coeff: -0.682D-03 0.110D-01 0.505D-02-0.136D-01-0.404D-01-0.116D+00 + Coeff: -0.285D+00 0.653D-02 0.530D+00 0.903D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.51D-08 MaxDP=1.13D-05 DE=-1.55D-09 OVMax= 4.24D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 3.19D-08 CP: 1.00D+00 1.10D+00 7.80D-01 1.26D+00 1.53D+00 + CP: 2.53D+00 3.00D+00 3.00D+00 2.23D+00 1.74D+00 + E= -5223.26025651245 Delta-E= -0.000000000517 Rises=F Damp=F + DIIS: error= 2.04D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26025651245 IErMin=11 ErrMin= 2.04D-07 + ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-11 BMatP= 1.24D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D-03-0.642D-02 0.146D-01 0.522D-01 0.772D-01 0.119D+00 + Coeff-Com: -0.715D-01-0.372D+00-0.159D+00 0.352D+00 0.995D+00 + Coeff: 0.154D-03-0.642D-02 0.146D-01 0.522D-01 0.772D-01 0.119D+00 + Coeff: -0.715D-01-0.372D+00-0.159D+00 0.352D+00 0.995D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.36D-08 MaxDP=6.14D-06 DE=-5.17D-10 OVMax= 2.50D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 1.95D-08 CP: 1.00D+00 1.10D+00 7.83D-01 1.27D+00 1.59D+00 + CP: 2.65D+00 3.00D+00 3.00D+00 2.79D+00 2.13D+00 + CP: 1.54D+00 + E= -5223.26025651259 Delta-E= -0.000000000138 Rises=F Damp=F + DIIS: error= 1.18D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.26025651259 IErMin=12 ErrMin= 1.18D-07 + ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-11 BMatP= 3.84D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.277D-03-0.680D-02 0.742D-02 0.347D-01 0.537D-01 0.964D-01 + Coeff-Com: 0.264D-01-0.212D+00-0.226D+00-0.309D-01 0.600D+00 0.658D+00 + Coeff: 0.277D-03-0.680D-02 0.742D-02 0.347D-01 0.537D-01 0.964D-01 + Coeff: 0.264D-01-0.212D+00-0.226D+00-0.309D-01 0.600D+00 0.658D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.16D-08 MaxDP=2.17D-06 DE=-1.38D-10 OVMax= 9.77D-06 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 9.53D-09 CP: 1.00D+00 1.10D+00 7.83D-01 1.27D+00 1.60D+00 + CP: 2.67D+00 3.00D+00 3.00D+00 3.00D+00 2.26D+00 + CP: 1.81D+00 1.37D+00 + E= -5223.26025651262 Delta-E= -0.000000000036 Rises=F Damp=F + DIIS: error= 8.17D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.26025651262 IErMin=13 ErrMin= 8.17D-08 + ErrMax= 8.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-12 BMatP= 2.13D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.539D-04 0.247D-03-0.422D-02-0.130D-01-0.192D-01-0.262D-01 + Coeff-Com: 0.447D-01 0.118D+00-0.129D-01-0.215D+00-0.250D+00 0.348D+00 + Coeff-Com: 0.103D+01 + Coeff: 0.539D-04 0.247D-03-0.422D-02-0.130D-01-0.192D-01-0.262D-01 + Coeff: 0.447D-01 0.118D+00-0.129D-01-0.215D+00-0.250D+00 0.348D+00 + Coeff: 0.103D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.04D-08 MaxDP=2.24D-06 DE=-3.64D-11 OVMax= 9.07D-06 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 1.01D-08 CP: 1.00D+00 1.10D+00 7.84D-01 1.27D+00 1.60D+00 + CP: 2.68D+00 3.00D+00 3.00D+00 3.00D+00 2.36D+00 + CP: 2.03D+00 1.97D+00 1.70D+00 + E= -5223.26025651266 Delta-E= -0.000000000038 Rises=F Damp=F + DIIS: error= 6.47D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.26025651266 IErMin=14 ErrMin= 6.47D-08 + ErrMax= 6.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-12 BMatP= 8.62D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.734D-04 0.272D-02-0.510D-02-0.200D-01-0.316D-01-0.505D-01 + Coeff-Com: 0.118D-01 0.145D+00 0.795D-01-0.104D+00-0.363D+00-0.470D-01 + Coeff-Com: 0.602D+00 0.781D+00 + Coeff: -0.734D-04 0.272D-02-0.510D-02-0.200D-01-0.316D-01-0.505D-01 + Coeff: 0.118D-01 0.145D+00 0.795D-01-0.104D+00-0.363D+00-0.470D-01 + Coeff: 0.602D+00 0.781D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.11D-08 MaxDP=1.39D-06 DE=-3.82D-11 OVMax= 5.24D-06 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 3.84D-09 CP: 1.00D+00 1.10D+00 7.84D-01 1.27D+00 1.60D+00 + CP: 2.68D+00 3.00D+00 3.00D+00 3.00D+00 2.40D+00 + CP: 2.14D+00 2.29D+00 2.24D+00 1.46D+00 + E= -5223.26025651263 Delta-E= 0.000000000036 Rises=F Damp=F + DIIS: error= 5.28D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=14 EnMin= -5223.26025651266 IErMin=15 ErrMin= 5.28D-08 + ErrMax= 5.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-12 BMatP= 4.53D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.717D-04 0.157D-02-0.116D-02-0.617D-02-0.101D-01-0.191D-01 + Coeff-Com: -0.160D-01 0.289D-01 0.591D-01 0.492D-01-0.956D-01-0.198D+00 + Coeff-Com: -0.144D+00 0.452D+00 0.899D+00 + Coeff: -0.717D-04 0.157D-02-0.116D-02-0.617D-02-0.101D-01-0.191D-01 + Coeff: -0.160D-01 0.289D-01 0.591D-01 0.492D-01-0.956D-01-0.198D+00 + Coeff: -0.144D+00 0.452D+00 0.899D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.07D-09 MaxDP=1.16D-06 DE= 3.64D-11 OVMax= 4.17D-06 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 3.50D-09 CP: 1.00D+00 1.10D+00 7.83D-01 1.27D+00 1.60D+00 + CP: 2.68D+00 3.00D+00 3.00D+00 3.00D+00 2.42D+00 + CP: 2.20D+00 2.48D+00 2.60D+00 1.84D+00 1.53D+00 + E= -5223.26025651258 Delta-E= 0.000000000049 Rises=F Damp=F + DIIS: error= 4.22D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=14 EnMin= -5223.26025651266 IErMin=16 ErrMin= 4.22D-08 + ErrMax= 4.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-12 BMatP= 2.39D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.815D-06-0.648D-03 0.227D-02 0.824D-02 0.122D-01 0.187D-01 + Coeff-Com: -0.184D-01-0.722D-01-0.792D-02 0.102D+00 0.164D+00-0.101D+00 + Coeff-Com: -0.476D+00-0.209D+00 0.595D+00 0.982D+00 + Coeff: -0.815D-06-0.648D-03 0.227D-02 0.824D-02 0.122D-01 0.187D-01 + Coeff: -0.184D-01-0.722D-01-0.792D-02 0.102D+00 0.164D+00-0.101D+00 + Coeff: -0.476D+00-0.209D+00 0.595D+00 0.982D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.49D-09 MaxDP=1.17D-06 DE= 4.91D-11 OVMax= 4.02D-06 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 2.27D-09 CP: 1.00D+00 1.10D+00 7.83D-01 1.27D+00 1.60D+00 + CP: 2.68D+00 3.00D+00 3.00D+00 3.00D+00 2.43D+00 + CP: 2.25D+00 2.62D+00 2.87D+00 2.14D+00 2.47D+00 + CP: 1.94D+00 + E= -5223.26025651268 Delta-E= -0.000000000100 Rises=F Damp=F + DIIS: error= 3.04D-08 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -5223.26025651268 IErMin=17 ErrMin= 3.04D-08 + ErrMax= 3.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-13 BMatP= 1.45D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.429D-04-0.125D-02 0.170D-02 0.725D-02 0.111D-01 0.199D-01 + Coeff-Com: 0.146D-02-0.493D-01-0.408D-01 0.162D-01 0.143D+00 0.798D-01 + Coeff-Com: -0.146D+00-0.394D+00-0.284D+00 0.496D+00 0.114D+01 + Coeff: 0.429D-04-0.125D-02 0.170D-02 0.725D-02 0.111D-01 0.199D-01 + Coeff: 0.146D-02-0.493D-01-0.408D-01 0.162D-01 0.143D+00 0.798D-01 + Coeff: -0.146D+00-0.394D+00-0.284D+00 0.496D+00 0.114D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.98D-09 MaxDP=1.14D-06 DE=-1.00D-10 OVMax= 3.72D-06 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 2.29D-09 CP: 1.00D+00 1.10D+00 7.83D-01 1.27D+00 1.60D+00 + CP: 2.69D+00 3.00D+00 3.00D+00 3.00D+00 2.44D+00 + CP: 2.27D+00 2.70D+00 3.00D+00 2.37D+00 3.00D+00 + CP: 3.00D+00 1.78D+00 + E= -5223.26025651269 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 1.93D-08 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -5223.26025651269 IErMin=18 ErrMin= 1.93D-08 + ErrMax= 1.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-13 BMatP= 6.98D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.204D-04-0.206D-03-0.519D-03-0.131D-02-0.172D-02-0.116D-02 + Coeff-Com: 0.110D-01 0.173D-01-0.141D-01-0.493D-01-0.266D-01 0.922D-01 + Coeff-Com: 0.194D+00-0.619D-01-0.451D+00-0.334D+00 0.486D+00 0.114D+01 + Coeff: 0.204D-04-0.206D-03-0.519D-03-0.131D-02-0.172D-02-0.116D-02 + Coeff: 0.110D-01 0.173D-01-0.141D-01-0.493D-01-0.266D-01 0.922D-01 + Coeff: 0.194D+00-0.619D-01-0.451D+00-0.334D+00 0.486D+00 0.114D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.69D-09 MaxDP=9.16D-07 DE=-1.27D-11 OVMax= 2.96D-06 + + SCF Done: E(UPBE1PBE) = -5223.26025651 A.U. after 18 cycles + NFock= 18 Conv=0.57D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + = 0.00000000000 + KE= 5.024884495070D+03 PE=-1.955548926196D+04 EE= 5.701106306181D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7794, after 0.7504 + Leave Link 502 at Tue Dec 19 08:07:48 2023, MaxMem= 4718592000 cpu: 3493.8 elap: 97.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24500 LenP2D= 63771. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 08:07:49 2023, MaxMem= 4718592000 cpu: 28.6 elap: 0.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 08:07:49 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 08:08:04 2023, MaxMem= 4718592000 cpu: 528.5 elap: 15.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 8.91438863D-01-2.58494770D+00 2.07577586D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000092858 -0.000031721 0.000029066 + 2 6 0.000099659 -0.000032248 0.000047917 + 3 6 0.000016794 0.000074352 -0.000064476 + 4 6 -0.000079661 -0.000047892 0.000039210 + 5 6 0.000091345 -0.000021780 0.000026195 + 6 6 0.000045331 0.000061827 -0.000072858 + 7 1 -0.000009863 0.000013171 -0.000011021 + 8 1 -0.000003615 -0.000003766 0.000004113 + 9 6 0.000001212 0.000003162 -0.000021487 + 10 1 0.000005023 0.000001802 0.000008095 + 11 1 -0.000001947 0.000001537 0.000007720 + 12 1 0.000009711 0.000004879 0.000008548 + 13 1 -0.000024163 -0.000005591 0.000005491 + 14 1 -0.000052947 -0.000010597 0.000011364 + 15 53 -0.000001907 0.000013198 -0.000016014 + 16 35 0.000036466 0.000003122 0.000008058 + 17 28 -0.000080799 -0.000036480 0.000047135 + 18 7 0.000008149 0.000017022 -0.000065348 + 19 6 0.000029044 -0.000027625 0.000029327 + 20 6 0.000006210 0.000021583 -0.000013626 + 21 6 -0.000027700 0.000001046 0.000004870 + 22 6 0.000007704 -0.000017266 0.000003835 + 23 6 0.000001687 0.000014118 0.000000565 + 24 6 0.000014488 -0.000009185 -0.000009251 + 25 6 -0.000006773 0.000005723 0.000002384 + 26 6 0.000002555 -0.000009589 0.000007671 + 27 6 0.000011293 0.000000188 -0.000013565 + 28 6 -0.000031511 0.000000243 0.000015742 + 29 7 0.000024405 0.000017361 -0.000009454 + 30 6 -0.000004568 -0.000002331 -0.000002521 + 31 1 -0.000000163 -0.000001394 0.000000034 + 32 1 0.000004211 -0.000000589 -0.000003818 + 33 1 -0.000001391 0.000002468 0.000000968 + 34 1 -0.000000521 -0.000002588 -0.000004234 + 35 1 -0.000001111 0.000002632 -0.000000739 + 36 1 -0.000000677 0.000001928 0.000002077 + 37 6 0.000002475 -0.000000932 -0.000003702 + 38 1 0.000000309 0.000003463 -0.000001084 + 39 1 0.000001352 0.000001330 -0.000001654 + 40 1 0.000000288 -0.000002238 0.000004522 + 41 1 0.000002307 -0.000003705 0.000000462 + 42 1 -0.000001615 -0.000001298 -0.000002907 + 43 1 0.000001768 0.000002660 0.000002390 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000099659 RMS 0.000026993 + Leave Link 716 at Tue Dec 19 08:08:04 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000066675 RMS 0.000012592 + Search for a local minimum. + Step number 17 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 9 10 11 + 12 13 14 15 16 + 17 + DE= -5.98D-07 DEPred=-3.62D-07 R= 1.65D+00 + Trust test= 1.65D+00 RLast= 1.29D-02 DXMaxT set to 4.93D-01 + ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 0 + Eigenvalues --- 0.00049 0.00159 0.00476 0.00878 0.01009 + Eigenvalues --- 0.01510 0.01580 0.01703 0.01737 0.01806 + Eigenvalues --- 0.01955 0.02019 0.02032 0.02061 0.02080 + Eigenvalues --- 0.02098 0.02103 0.02122 0.02156 0.02165 + Eigenvalues --- 0.02172 0.02182 0.02188 0.02201 0.02204 + Eigenvalues --- 0.02216 0.02222 0.02251 0.02289 0.02314 + Eigenvalues --- 0.02599 0.03177 0.03702 0.06627 0.07108 + Eigenvalues --- 0.07150 0.07186 0.07231 0.07492 0.07520 + Eigenvalues --- 0.09388 0.11533 0.11815 0.13118 0.13835 + Eigenvalues --- 0.14119 0.14660 0.15788 0.15866 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 + Eigenvalues --- 0.16006 0.16018 0.16026 0.16032 0.16084 + Eigenvalues --- 0.16132 0.18478 0.19939 0.21332 0.22031 + Eigenvalues --- 0.22113 0.22167 0.23162 0.23525 0.23711 + Eigenvalues --- 0.24607 0.24745 0.24891 0.24916 0.25017 + Eigenvalues --- 0.25148 0.28335 0.32439 0.33253 0.33268 + Eigenvalues --- 0.33311 0.33368 0.33457 0.33539 0.33541 + Eigenvalues --- 0.33670 0.33729 0.33877 0.33903 0.34007 + Eigenvalues --- 0.34170 0.34564 0.34567 0.34686 0.34737 + Eigenvalues --- 0.34809 0.34927 0.35337 0.35634 0.39904 + Eigenvalues --- 0.40706 0.41693 0.42150 0.42439 0.43280 + Eigenvalues --- 0.43676 0.44279 0.45458 0.46151 0.46206 + Eigenvalues --- 0.46336 0.47101 0.47147 0.49643 0.51886 + Eigenvalues --- 0.52867 0.55088 0.55258 + RFO step: Lambda=-2.41502743D-07 EMin= 4.86728820D-04 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00047825 RMS(Int)= 0.00000018 + Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000003 + ITry= 1 IFail=0 DXMaxC= 2.59D-03 DCOld= 1.00D+10 DXMaxT= 4.93D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63834 0.00007 0.00000 0.00020 0.00020 2.63854 + R2 2.63241 -0.00005 0.00000 -0.00016 -0.00016 2.63226 + R3 3.94021 0.00001 0.00000 0.00008 0.00008 3.94029 + R4 7.03211 -0.00002 0.00000 0.00050 0.00050 7.03261 + R5 2.62946 -0.00004 0.00000 -0.00014 -0.00014 2.62932 + R6 2.06252 0.00001 0.00000 0.00005 0.00005 2.06257 + R7 2.64813 0.00006 0.00000 0.00021 0.00021 2.64834 + R8 2.06674 -0.00000 0.00000 -0.00002 -0.00002 2.06672 + R9 2.64052 -0.00003 0.00000 -0.00010 -0.00010 2.64042 + R10 2.83509 0.00000 0.00000 0.00000 0.00000 2.83509 + R11 2.63690 0.00005 0.00000 0.00017 0.00017 2.63707 + R12 2.06527 0.00002 0.00000 0.00006 0.00006 2.06533 + R13 2.06121 0.00006 0.00000 0.00021 0.00021 2.06142 + R14 2.07583 0.00000 0.00000 0.00000 0.00000 2.07583 + R15 2.08307 -0.00001 0.00000 -0.00003 -0.00003 2.08304 + R16 2.08077 0.00001 0.00000 0.00005 0.00005 2.08082 + R17 8.90040 0.00002 0.00000 0.00151 0.00151 8.90191 + R18 4.33613 -0.00002 0.00000 -0.00013 -0.00013 4.33600 + R19 3.73848 0.00003 0.00000 0.00019 0.00019 3.73867 + R20 3.74319 0.00001 0.00000 0.00016 0.00016 3.74335 + R21 2.53830 -0.00003 0.00000 -0.00007 -0.00007 2.53824 + R22 2.54516 0.00000 0.00000 0.00001 0.00001 2.54517 + R23 2.64104 0.00002 0.00000 0.00005 0.00005 2.64109 + R24 2.81831 0.00000 0.00000 0.00001 0.00001 2.81832 + R25 2.62672 -0.00001 0.00000 -0.00004 -0.00004 2.62669 + R26 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 + R27 2.62630 0.00001 0.00000 0.00004 0.00004 2.62634 + R28 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 + R29 2.63421 -0.00001 0.00000 -0.00003 -0.00003 2.63418 + R30 2.05901 0.00000 0.00000 0.00000 0.00000 2.05902 + R31 2.79060 0.00000 0.00000 0.00001 0.00001 2.79061 + R32 2.63591 -0.00000 0.00000 -0.00001 -0.00001 2.63590 + R33 2.54330 -0.00000 0.00000 -0.00001 -0.00001 2.54329 + R34 2.62514 0.00001 0.00000 0.00002 0.00002 2.62516 + R35 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 + R36 2.62882 -0.00001 0.00000 -0.00001 -0.00001 2.62881 + R37 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 + R38 2.64023 0.00001 0.00000 0.00002 0.00002 2.64026 + R39 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 + R40 2.53847 -0.00001 0.00000 -0.00003 -0.00003 2.53845 + R41 2.81849 0.00000 0.00000 -0.00000 -0.00000 2.81849 + R42 2.07953 -0.00000 0.00000 -0.00000 -0.00000 2.07953 + R43 2.08127 -0.00000 0.00000 -0.00001 -0.00001 2.08126 + R44 2.07376 -0.00000 0.00000 -0.00001 -0.00001 2.07375 + R45 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 + R46 2.08130 -0.00000 0.00000 -0.00002 -0.00002 2.08128 + R47 2.07372 0.00000 0.00000 0.00000 0.00000 2.07372 + A1 2.10256 -0.00001 0.00000 -0.00004 -0.00004 2.10252 + A2 2.08833 0.00000 0.00000 -0.00002 -0.00002 2.08831 + A3 1.89627 -0.00002 0.00000 -0.00013 -0.00013 1.89615 + A4 2.09228 0.00001 0.00000 0.00006 0.00006 2.09234 + A5 0.96512 0.00000 0.00000 -0.00019 -0.00019 0.96493 + A6 2.08268 0.00001 0.00000 0.00007 0.00007 2.08275 + A7 2.10216 -0.00002 0.00000 -0.00019 -0.00019 2.10196 + A8 2.09832 0.00001 0.00000 0.00013 0.00013 2.09845 + A9 2.11926 -0.00001 0.00000 -0.00007 -0.00007 2.11920 + A10 2.07728 0.00001 0.00000 0.00005 0.00005 2.07733 + A11 2.08662 0.00000 0.00000 0.00002 0.00002 2.08664 + A12 2.05948 0.00001 0.00000 0.00003 0.00003 2.05950 + A13 2.10520 -0.00002 0.00000 -0.00015 -0.00015 2.10505 + A14 2.11846 0.00002 0.00000 0.00012 0.00012 2.11859 + A15 2.12011 -0.00000 0.00000 -0.00001 -0.00001 2.12010 + A16 2.09944 0.00002 0.00000 0.00015 0.00015 2.09959 + A17 2.06352 -0.00002 0.00000 -0.00014 -0.00014 2.06338 + A18 2.08158 0.00001 0.00000 0.00002 0.00002 2.08160 + A19 2.11656 0.00000 0.00000 0.00009 0.00009 2.11665 + A20 2.08504 -0.00001 0.00000 -0.00011 -0.00011 2.08492 + A21 1.94696 0.00001 0.00000 0.00004 0.00004 1.94701 + A22 1.93580 0.00000 0.00000 0.00009 0.00009 1.93590 + A23 1.94286 0.00000 0.00000 -0.00002 -0.00002 1.94284 + A24 1.87765 -0.00000 0.00000 0.00002 0.00002 1.87767 + A25 1.88935 -0.00001 0.00000 -0.00011 -0.00011 1.88924 + A26 1.86799 -0.00000 0.00000 -0.00002 -0.00002 1.86796 + A27 1.92691 0.00002 0.00000 0.00043 0.00043 1.92734 + A28 1.23829 -0.00002 0.00000 -0.00019 -0.00019 1.23810 + A29 1.32122 -0.00002 0.00000 0.00004 0.00004 1.32126 + A30 1.97763 0.00003 0.00000 0.00059 0.00059 1.97822 + A31 0.89285 -0.00001 0.00000 -0.00013 -0.00013 0.89272 + A32 1.56198 -0.00001 0.00000 -0.00009 -0.00009 1.56189 + A33 2.42653 0.00005 0.00000 0.00043 0.00043 2.42696 + A34 2.42362 -0.00003 0.00000 -0.00030 -0.00030 2.42332 + A35 1.43171 -0.00002 0.00000 -0.00010 -0.00010 1.43161 + A36 2.18843 -0.00001 0.00000 -0.00006 -0.00006 2.18838 + A37 1.99314 0.00001 0.00000 0.00004 0.00004 1.99318 + A38 2.10144 0.00001 0.00000 0.00002 0.00002 2.10146 + A39 2.10298 0.00000 0.00000 0.00002 0.00002 2.10300 + A40 2.04645 -0.00000 0.00000 -0.00002 -0.00002 2.04643 + A41 2.13369 -0.00000 0.00000 0.00001 0.00001 2.13370 + A42 2.08872 -0.00000 0.00000 -0.00002 -0.00002 2.08870 + A43 2.08344 0.00000 0.00000 -0.00001 -0.00001 2.08343 + A44 2.11098 0.00000 0.00000 0.00003 0.00003 2.11101 + A45 2.07915 -0.00000 0.00000 -0.00001 -0.00001 2.07915 + A46 2.10375 0.00001 0.00000 0.00005 0.00005 2.10380 + A47 2.10028 -0.00000 0.00000 -0.00004 -0.00004 2.10023 + A48 2.07056 0.00000 0.00000 0.00002 0.00002 2.07058 + A49 2.10424 -0.00000 0.00000 -0.00002 -0.00002 2.10422 + A50 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 + A51 2.12333 -0.00000 0.00000 -0.00003 -0.00003 2.12330 + A52 2.00010 -0.00000 0.00000 -0.00001 -0.00001 2.00009 + A53 2.15947 0.00001 0.00000 0.00003 0.00003 2.15950 + A54 2.16068 0.00001 0.00000 0.00003 0.00003 2.16071 + A55 1.99970 -0.00001 0.00000 -0.00003 -0.00003 1.99966 + A56 2.12265 0.00000 0.00000 -0.00000 -0.00000 2.12264 + A57 2.07056 -0.00000 0.00000 -0.00001 -0.00001 2.07055 + A58 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 + A59 2.10513 0.00000 0.00000 0.00001 0.00001 2.10513 + A60 2.07953 0.00000 0.00000 0.00001 0.00001 2.07954 + A61 2.10032 -0.00000 0.00000 -0.00002 -0.00002 2.10030 + A62 2.10332 0.00000 0.00000 0.00001 0.00001 2.10333 + A63 2.08769 -0.00000 0.00000 -0.00000 -0.00000 2.08768 + A64 2.11086 0.00000 0.00000 0.00001 0.00001 2.11087 + A65 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 + A66 2.10338 -0.00000 0.00000 -0.00002 -0.00002 2.10336 + A67 2.13459 -0.00001 0.00000 -0.00001 -0.00001 2.13458 + A68 2.04502 0.00001 0.00000 0.00003 0.00003 2.04504 + A69 1.98964 0.00002 0.00000 0.00005 0.00005 1.98969 + A70 2.18732 -0.00002 0.00000 -0.00010 -0.00010 2.18722 + A71 2.10223 0.00001 0.00000 0.00003 0.00003 2.10226 + A72 1.93308 -0.00000 0.00000 -0.00008 -0.00008 1.93300 + A73 1.91971 -0.00000 0.00000 0.00003 0.00003 1.91974 + A74 1.94587 0.00000 0.00000 0.00005 0.00005 1.94591 + A75 1.84783 0.00000 0.00000 0.00002 0.00002 1.84785 + A76 1.91178 -0.00000 0.00000 -0.00005 -0.00005 1.91173 + A77 1.90283 0.00000 0.00000 0.00004 0.00004 1.90287 + A78 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 + A79 1.91962 0.00000 0.00000 0.00002 0.00002 1.91964 + A80 1.94818 -0.00000 0.00000 -0.00000 -0.00000 1.94817 + A81 1.84505 -0.00000 0.00000 -0.00002 -0.00002 1.84503 + A82 1.91744 -0.00000 0.00000 -0.00005 -0.00005 1.91739 + A83 1.90040 0.00000 0.00000 0.00004 0.00004 1.90044 + D1 0.02560 -0.00000 0.00000 0.00008 0.00008 0.02568 + D2 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 08:08:04 2023, MaxMem= 4718592000 cpu: 5.5 elap: 0.2 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.432898 -0.941512 -2.188742 + 2 6 0 0.939989 -0.721611 -2.316620 + 3 6 0 1.825747 -1.485581 -1.563155 + 4 6 0 1.370130 -2.476829 -0.683453 + 5 6 0 -0.009622 -2.655487 -0.554331 + 6 6 0 -0.915269 -1.893999 -1.294124 + 7 1 0 1.316673 0.036401 -3.005697 + 8 1 0 2.900059 -1.309486 -1.667738 + 9 6 0 2.342791 -3.324577 0.082084 + 10 1 0 1.841346 -3.902161 0.870509 + 11 1 0 2.849763 -4.041324 -0.584480 + 12 1 0 3.127002 -2.709928 0.550796 + 13 1 0 -0.406796 -3.392779 0.147908 + 14 1 0 -1.985874 -2.058100 -1.164336 + 15 53 0 -1.766688 0.157433 -3.355370 + 16 35 0 -2.641844 -1.983942 2.182655 + 17 28 0 -1.428452 -0.234677 1.326768 + 18 7 0 -1.715080 1.390083 0.234917 + 19 6 0 -2.909514 1.862534 -0.157819 + 20 6 0 -2.993346 3.022490 -0.932911 + 21 6 0 -1.829948 3.678955 -1.317112 + 22 6 0 -0.601095 3.167499 -0.917271 + 23 6 0 -0.580405 2.016741 -0.130873 + 24 6 0 0.656541 1.404978 0.394892 + 25 6 0 1.938458 1.864809 0.093438 + 26 6 0 3.027524 1.232650 0.680047 + 27 6 0 2.806202 0.172147 1.552703 + 28 6 0 1.499028 -0.248001 1.811236 + 29 7 0 0.457334 0.362784 1.222817 + 30 6 0 -4.117896 1.091734 0.254410 + 31 1 0 -3.973517 3.394331 -1.235379 + 32 1 0 -1.878718 4.582341 -1.928613 + 33 1 0 0.325497 3.663222 -1.205162 + 34 1 0 2.084092 2.700321 -0.590660 + 35 1 0 4.043608 1.568662 0.462136 + 36 1 0 3.639382 -0.335222 2.041979 + 37 6 0 1.191313 -1.358162 2.758532 + 38 1 0 -4.134741 0.947028 1.345166 + 39 1 0 -4.087455 0.081455 -0.183072 + 40 1 0 -5.041540 1.591660 -0.063720 + 41 1 0 0.503417 -2.081781 2.296256 + 42 1 0 0.661763 -0.964641 3.640422 + 43 1 0 2.103041 -1.870461 3.090969 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396255 0.000000 + 3 C 2.406002 1.391376 0.000000 + 4 C 2.806064 2.435784 1.401440 0.000000 + 5 C 2.405862 2.783397 2.398955 1.397249 0.000000 + 6 C 1.392930 2.421151 2.784305 2.436320 1.395476 + 7 H 2.164423 1.091467 2.157895 3.422280 3.874857 + 8 H 3.393442 2.146746 1.093660 2.161525 3.393765 + 9 C 4.305821 3.807501 2.521121 1.500265 2.527163 + 10 H 4.826659 4.591964 3.429697 2.160652 2.647725 + 11 H 4.791487 4.203336 2.922026 2.155633 3.177661 + 12 H 4.827551 4.118071 2.767866 2.159701 3.326061 + 13 H 3.386638 3.875934 3.398439 2.165084 1.092925 + 14 H 2.169772 3.416816 3.874956 3.416041 2.152800 + 15 I 2.085114 3.029492 4.337870 4.890613 4.341154 + 16 Br 5.007515 5.887824 5.851395 4.955143 3.856249 + 17 Ni 3.721498 4.372744 4.528380 4.110996 3.378155 + 18 N 3.599229 4.244877 4.903056 5.031395 4.460733 + 19 C 4.256871 5.114381 5.967205 6.117328 5.383225 + 20 C 4.883269 5.603933 6.628994 7.024575 6.425368 + 21 C 4.905120 5.294954 6.332224 6.966756 6.634800 + 22 C 4.304521 4.411156 5.287521 5.983213 5.864191 + 23 C 3.606639 3.819379 4.484112 4.929716 4.725974 + 24 C 3.656236 3.457604 3.681891 4.091512 4.222817 + 25 C 4.325172 3.673539 3.739267 4.447064 4.964645 + 26 C 4.993141 4.142096 3.723574 4.285595 5.085820 + 27 C 5.072516 4.387849 3.663049 3.752303 4.512646 + 28 C 4.495900 4.192377 3.608998 3.347800 3.697016 + 29 N 3.759313 3.733159 3.612567 3.539839 3.533591 + 30 C 4.866446 5.956560 6.728520 6.613067 5.619043 + 31 H 5.678417 6.500200 7.586332 7.957996 7.264750 + 32 H 5.715856 6.018934 7.118728 7.870026 7.600548 + 33 H 4.769295 4.565052 5.374856 6.250093 6.360973 + 34 H 4.706597 3.999691 4.305143 5.226971 5.750621 + 35 H 5.776438 4.753871 4.283586 4.982556 5.941828 + 36 H 5.903393 5.141343 4.196378 4.142942 5.043777 + 37 C 5.223712 5.121086 4.369865 3.623624 3.755044 + 38 H 5.455156 6.476566 7.064229 6.792768 5.796793 + 39 H 4.292431 5.520157 6.271059 6.048175 4.925181 + 40 H 5.672060 6.797460 7.673157 7.618804 6.602966 + 41 H 4.721451 4.829004 4.122992 3.128246 2.952659 + 42 H 5.931101 5.968485 5.357560 4.635126 4.572272 + 43 H 5.930369 5.649297 4.678236 3.892442 4.285770 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411377 0.000000 + 8 H 3.877882 2.471570 0.000000 + 9 C 3.815161 4.677978 2.726356 0.000000 + 10 H 4.039465 5.550903 3.779621 1.098483 0.000000 + 11 H 4.392045 4.984024 2.939204 1.102295 1.775743 + 12 H 4.517679 4.844405 2.633370 1.101123 1.782287 + 13 H 2.141107 4.967378 4.309521 2.751220 2.415733 + 14 H 1.090856 4.322541 4.968518 4.679195 4.710495 + 15 I 3.030185 3.105485 5.174793 6.389703 6.881589 + 16 Br 3.882929 6.831591 6.781821 5.572817 5.049781 + 17 Ni 3.144166 5.136092 5.371991 5.031798 4.934591 + 18 N 3.709833 4.639564 5.675145 6.222354 6.407808 + 19 C 4.402243 5.413485 6.789160 7.385823 7.540546 + 20 C 5.349836 5.638212 7.351068 8.354031 8.635819 + 21 C 5.647564 5.101052 6.883345 8.271575 8.702724 + 22 C 5.085223 4.224113 5.732772 7.198071 7.690369 + 23 C 4.093797 3.973067 5.053649 6.092627 6.473102 + 24 C 4.025744 3.724619 4.081193 5.030903 5.458544 + 25 C 4.919118 3.651620 3.755338 5.205126 5.819898 + 26 C 5.405452 4.235887 3.462774 4.647014 5.273479 + 27 C 5.120814 4.797514 3.546165 3.821590 4.242207 + 28 C 4.263966 4.828766 3.897807 3.628667 3.788805 + 29 N 3.648575 4.327276 4.137475 4.295678 4.497707 + 30 C 4.644285 6.424684 7.662389 7.827770 7.799432 + 31 H 6.109236 6.511208 8.340196 9.315320 9.564842 + 32 H 6.578282 5.660053 7.590677 9.186043 9.677848 + 33 H 5.694746 4.168716 5.618734 7.386190 7.990071 + 34 H 5.531619 3.676657 4.231364 6.067858 6.766587 + 35 H 6.298011 4.670104 3.758697 5.194324 5.911567 + 36 H 5.856980 5.568853 3.906123 3.802444 4.162731 + 37 C 4.598785 5.931851 4.744897 3.515119 3.234054 + 38 H 5.040068 7.034000 7.978587 7.861323 7.710613 + 39 H 3.898669 6.097035 7.277657 7.281444 7.220105 + 40 H 5.539840 7.176414 8.605725 8.872372 8.856014 + 41 H 3.865069 5.767043 4.696124 3.135347 2.671441 + 42 H 5.263124 6.752917 5.771087 4.588782 4.206288 + 43 H 5.323512 6.436135 4.857492 3.350421 3.021048 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.771533 0.000000 + 13 H 3.400320 3.621648 0.000000 + 14 H 5.258592 5.432132 2.448844 0.000000 + 15 I 6.827811 6.886806 5.169745 3.123661 0.000000 + 16 Br 6.484412 6.039007 3.334735 3.411472 6.001758 + 17 Ni 6.037098 5.242248 3.522371 3.137066 4.710686 + 18 N 7.142085 6.352608 4.959330 3.731113 3.796347 + 19 C 8.258743 7.605857 5.828840 4.151814 3.799704 + 20 C 9.173919 8.515906 7.001006 5.184685 3.947347 + 21 C 9.057546 8.299292 7.360779 5.741206 4.069350 + 22 C 7.999143 7.113233 6.649031 5.411612 4.045174 + 23 C 6.976529 6.045738 5.419481 4.432575 3.906619 + 24 C 5.952445 4.802077 4.920382 4.626711 4.636041 + 25 C 6.014354 4.748688 5.757206 5.689603 5.342051 + 26 C 5.426364 3.945951 5.785527 6.274149 6.358078 + 27 C 4.724699 3.068075 5.000550 5.943088 6.708258 + 28 C 4.685429 3.209376 4.035896 4.926969 6.125610 + 29 N 5.327870 4.125566 4.000800 4.186698 5.093941 + 30 C 8.694843 8.187126 5.821896 4.059534 4.408129 + 31 H 10.112852 9.532564 7.791011 5.803859 4.454432 + 32 H 9.926369 9.185961 8.371441 6.685137 4.650591 + 33 H 8.131248 7.179754 7.221787 6.170707 4.614238 + 34 H 6.784988 5.626844 6.623886 6.287789 5.379443 + 35 H 5.830318 4.376569 6.672386 7.221736 7.093974 + 36 H 4.610529 2.850507 5.413660 6.700169 7.655043 + 37 C 4.596253 3.232377 3.675456 5.096402 6.958921 + 38 H 8.797186 8.169287 5.845077 4.466097 5.322233 + 39 H 8.079816 7.770377 5.072189 3.155506 3.931311 + 40 H 9.709498 9.252371 6.809572 4.885612 4.859693 + 41 H 4.200451 3.213160 2.676304 4.262959 6.489093 + 42 H 5.665961 4.320789 4.385810 5.593865 7.489828 + 43 H 4.333493 2.864555 4.156722 5.904409 7.787326 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.294513 0.000000 + 18 N 4.004575 1.978419 0.000000 + 19 C 4.510525 2.965777 1.343177 0.000000 + 20 C 5.907171 4.261946 2.379609 1.397603 0.000000 + 21 C 6.706410 4.740023 2.767837 2.410147 1.389983 + 22 C 6.349137 4.158730 2.393263 2.758351 2.396693 + 23 C 5.060376 2.812968 1.346844 2.334364 2.734425 + 24 C 5.055711 2.811416 2.377057 3.637525 4.207265 + 25 C 6.336945 4.155121 3.686966 4.854479 5.168782 + 26 C 6.689247 4.735718 4.766049 6.028863 6.485063 + 27 C 5.892942 4.260147 4.864352 6.201024 6.923690 + 28 C 4.505359 2.967327 3.936825 5.269419 6.197409 + 29 N 4.004162 1.980898 2.598206 3.935870 4.860905 + 30 C 3.918755 3.184718 2.421346 1.491393 2.530249 + 31 H 6.510156 5.119732 3.358470 2.153983 1.091095 + 32 H 7.784661 5.831287 3.859812 3.405231 2.160313 + 33 H 7.223079 4.967960 3.377120 3.847688 3.391073 + 34 H 7.208888 4.962732 4.102683 5.081864 5.099148 + 35 H 7.763791 5.826068 5.765935 6.986889 7.319734 + 36 H 6.495526 5.119041 5.908673 7.249640 8.007326 + 37 C 3.926363 3.189880 4.729546 5.974509 7.094239 + 38 H 3.394218 2.953094 2.698835 2.144364 3.286329 + 39 H 3.457212 3.074060 2.741420 2.135514 3.226301 + 40 H 4.856920 4.280580 3.345915 2.151223 2.645348 + 41 H 3.148832 2.843205 4.607026 5.764390 6.979144 + 42 H 3.752050 3.202318 4.774052 5.930731 7.083249 + 43 H 4.832374 4.273130 5.776351 7.043833 8.130544 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389798 0.000000 + 23 C 2.394049 1.393949 0.000000 + 24 C 3.779491 2.531778 1.476725 0.000000 + 25 C 4.413802 3.027848 2.533391 1.394859 0.000000 + 26 C 5.793797 4.411569 3.780151 2.394279 1.389173 + 27 C 6.482856 5.165518 4.207858 2.735223 2.397403 + 28 C 6.024086 4.849836 3.636604 2.334128 2.758241 + 29 N 4.762340 3.683297 2.375911 1.345850 2.392761 + 30 C 3.794483 4.248473 3.676673 4.786763 6.107616 + 31 H 2.163927 3.394978 3.825035 5.296484 6.249531 + 32 H 1.091979 2.157988 3.391133 4.682077 5.103381 + 33 H 2.158407 1.089585 2.164637 2.787369 2.742680 + 34 H 4.099410 2.745025 2.788948 2.164978 1.089623 + 35 H 6.489817 5.102187 4.683368 3.391687 2.157615 + 36 H 7.570381 6.245627 5.297133 3.826034 3.395599 + 37 C 7.149226 6.099661 4.783055 3.675285 4.248352 + 38 H 4.456817 4.747185 3.994531 4.906028 6.268404 + 39 H 4.395951 4.713536 4.005927 4.958956 6.290344 + 40 H 4.030150 4.788462 4.481844 5.719553 6.987107 + 41 H 7.189373 6.253131 4.885029 3.974433 4.742080 + 42 H 7.235243 6.280283 4.965309 4.018530 4.713474 + 43 H 8.105282 6.982792 5.717648 4.482153 4.792132 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391107 0.000000 + 28 C 2.410024 1.397164 0.000000 + 29 N 2.767154 2.379569 1.343287 0.000000 + 30 C 7.159473 7.104530 5.980672 4.733066 0.000000 + 31 H 7.573394 8.007525 7.245495 5.904697 2.746319 + 32 H 6.488201 7.315589 6.980533 5.761364 4.686559 + 33 H 4.094221 5.093851 5.076760 4.099433 5.337288 + 34 H 2.158429 3.392213 3.847597 3.376258 6.462689 + 35 H 1.092161 2.161195 3.405176 3.859293 8.178066 + 36 H 2.165052 1.091331 2.154522 3.359117 8.087457 + 37 C 3.795270 2.530560 1.491481 2.420496 6.360842 + 38 H 7.198750 6.987145 5.777946 4.630709 1.100442 + 39 H 7.259004 7.109405 5.940925 4.765582 1.101354 + 40 H 8.111219 8.137253 7.048321 5.779526 1.097383 + 41 H 4.468635 3.306944 2.142250 2.670261 5.966311 + 42 H 4.380494 3.201480 2.135534 2.765621 6.207971 + 43 H 4.036894 2.651970 2.152888 3.344507 7.451223 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506017 0.000000 + 33 H 4.307521 2.495341 0.000000 + 34 H 6.131227 4.586500 2.097010 0.000000 + 35 H 8.395769 7.062004 4.581639 2.495743 0.000000 + 36 H 9.088832 8.390319 6.124811 4.308623 2.506806 + 37 C 8.075455 8.166026 6.455602 5.337173 4.687784 + 38 H 3.560126 5.387278 5.811678 6.745023 8.249337 + 39 H 3.477855 5.308804 5.774761 6.716589 8.291095 + 40 H 2.400641 4.735550 5.865095 7.230589 9.100383 + 41 H 7.905895 8.242245 6.730278 5.805283 5.405801 + 42 H 8.016227 8.260581 6.708940 5.775553 5.287343 + 43 H 9.130163 9.093364 7.227590 5.869139 4.743852 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.748253 0.000000 + 38 H 7.909911 5.973136 0.000000 + 39 H 8.051613 6.212158 1.756975 0.000000 + 40 H 9.138120 7.450839 1.795214 1.790319 0.000000 + 41 H 3.598528 1.100238 5.620566 5.648252 7.057634 + 42 H 3.437644 1.101368 5.650586 6.186153 7.265191 + 43 H 2.411988 1.097366 7.063710 7.269907 8.543031 + 41 42 43 + 41 H 0.000000 + 42 H 1.754952 0.000000 + 43 H 1.798617 1.788768 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.14D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.910574 -1.211745 -1.445441 + 2 6 0 0.534510 -2.484681 -1.012156 + 3 6 0 -0.785006 -2.896521 -1.170875 + 4 6 0 -1.744026 -2.063841 -1.763293 + 5 6 0 -1.346307 -0.784890 -2.161301 + 6 6 0 -0.030109 -0.349024 -2.003189 + 7 1 0 1.268545 -3.154082 -0.560053 + 8 1 0 -1.073884 -3.894818 -0.830222 + 9 6 0 -3.149583 -2.545238 -1.971767 + 10 1 0 -3.821206 -1.721641 -2.249750 + 11 1 0 -3.192890 -3.296526 -2.777214 + 12 1 0 -3.547876 -3.023214 -1.063267 + 13 1 0 -2.071922 -0.091525 -2.593982 + 14 1 0 0.243525 0.657761 -2.321741 + 15 53 0 2.897610 -0.605988 -1.265321 + 16 35 0 -2.021890 2.819022 -0.967122 + 17 28 0 -1.038806 1.318848 0.463896 + 18 7 0 0.699852 1.029874 1.362618 + 19 6 0 1.732512 1.888738 1.353197 + 20 6 0 2.919384 1.578133 2.022640 + 21 6 0 3.037886 0.361760 2.684792 + 22 6 0 1.966575 -0.523465 2.670387 + 23 6 0 0.802053 -0.152038 2.000294 + 24 6 0 -0.417612 -0.983261 1.953350 + 25 6 0 -0.506882 -2.261874 2.503630 + 26 6 0 -1.720719 -2.933748 2.433020 + 27 6 0 -2.806346 -2.309702 1.827083 + 28 6 0 -2.654384 -1.029764 1.287887 + 29 7 0 -1.469373 -0.400146 1.349125 + 30 6 0 1.556761 3.159718 0.592952 + 31 1 0 3.743956 2.292552 2.009450 + 32 1 0 3.961306 0.101593 3.206354 + 33 1 0 2.034045 -1.483268 3.181681 + 34 1 0 0.357922 -2.726602 2.976305 + 35 1 0 -1.821281 -3.936828 2.853178 + 36 1 0 -3.777520 -2.804182 1.769520 + 37 6 0 -3.784759 -0.293546 0.651685 + 38 1 0 0.654603 3.693163 0.928393 + 39 1 0 1.397901 2.940983 -0.474708 + 40 1 0 2.430757 3.815011 0.697693 + 41 1 0 -3.484182 0.104294 -0.329081 + 42 1 0 -4.052276 0.584439 1.260444 + 43 1 0 -4.670659 -0.931385 0.539633 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1760340 0.1331336 0.1185062 + Leave Link 202 at Tue Dec 19 08:08:04 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.2534486016 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0723082816 Hartrees. + Nuclear repulsion after empirical dispersion term = 3606.1811403200 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 08:08:04 2023, MaxMem= 4718592000 cpu: 0.7 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24500 LenP2D= 63772. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 08:08:05 2023, MaxMem= 4718592000 cpu: 20.3 elap: 0.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 08:08:05 2023, MaxMem= 4718592000 cpu: 2.4 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000187 0.000046 -0.000368 Ang= 0.05 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + Leave Link 401 at Tue Dec 19 08:08:05 2023, MaxMem= 4718592000 cpu: 13.3 elap: 0.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.26025589745 + DIIS: error= 2.13D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.26025589745 IErMin= 1 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-06 BMatP= 2.16D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.470 Goal= None Shift= 0.000 + Gap= 0.444 Goal= None Shift= 0.000 + RMSDP=2.43D-06 MaxDP=1.73D-04 OVMax= 1.65D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.43D-06 CP: 1.00D+00 + E= -5223.26025666869 Delta-E= -0.000000771233 Rises=F Damp=F + DIIS: error= 2.29D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.26025666869 IErMin= 2 ErrMin= 2.29D-06 + ErrMax= 2.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 2.16D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.508D-01 0.105D+01 + Coeff: -0.508D-01 0.105D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.88D-07 MaxDP=2.59D-05 DE=-7.71D-07 OVMax= 9.16D-05 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.52D-07 CP: 1.00D+00 1.08D+00 + E= -5223.26025666170 Delta-E= 0.000000006985 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -5223.26025666869 IErMin= 2 ErrMin= 2.29D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 3.57D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.477D-01 0.795D+00 0.253D+00 + Coeff: -0.477D-01 0.795D+00 0.253D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.90D-07 MaxDP=2.95D-05 DE= 6.98D-09 OVMax= 1.03D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.09D-07 CP: 1.00D+00 1.09D+00 5.59D-01 + E= -5223.26025668234 Delta-E= -0.000000020636 Rises=F Damp=F + DIIS: error= 3.56D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.26025668234 IErMin= 2 ErrMin= 2.29D-06 + ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 3.57D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.237D-01 0.317D+00 0.227D+00 0.480D+00 + Coeff: -0.237D-01 0.317D+00 0.227D+00 0.480D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.34D-07 MaxDP=7.64D-06 DE=-2.06D-08 OVMax= 2.80D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.17D-07 CP: 1.00D+00 1.09D+00 5.30D-01 7.13D-01 + E= -5223.26025668487 Delta-E= -0.000000002534 Rises=F Damp=F + DIIS: error= 7.63D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.26025668487 IErMin= 5 ErrMin= 7.63D-07 + ErrMax= 7.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 2.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.628D-02 0.545D-01 0.104D+00 0.315D+00 0.533D+00 + Coeff: -0.628D-02 0.545D-01 0.104D+00 0.315D+00 0.533D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.97D-08 MaxDP=3.64D-06 DE=-2.53D-09 OVMax= 1.45D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 4.86D-08 CP: 1.00D+00 1.09D+00 5.95D-01 7.97D-01 6.91D-01 + E= -5223.26025668559 Delta-E= -0.000000000717 Rises=F Damp=F + DIIS: error= 5.28D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26025668559 IErMin= 6 ErrMin= 5.28D-07 + ErrMax= 5.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-10 BMatP= 2.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.575D-03-0.240D-01 0.222D-01 0.871D-01 0.289D+00 0.625D+00 + Coeff: 0.575D-03-0.240D-01 0.222D-01 0.871D-01 0.289D+00 0.625D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.96D-08 MaxDP=3.09D-06 DE=-7.17D-10 OVMax= 1.31D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.30D-08 CP: 1.00D+00 1.10D+00 6.07D-01 8.31D-01 8.31D-01 + CP: 1.01D+00 + E= -5223.26025668581 Delta-E= -0.000000000226 Rises=F Damp=F + DIIS: error= 4.75D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26025668581 IErMin= 7 ErrMin= 4.75D-07 + ErrMax= 4.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-11 BMatP= 3.18D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.134D-02-0.203D-01-0.680D-02-0.155D-01 0.340D-01 0.247D+00 + Coeff-Com: 0.760D+00 + Coeff: 0.134D-02-0.203D-01-0.680D-02-0.155D-01 0.340D-01 0.247D+00 + Coeff: 0.760D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.44D-08 MaxDP=3.24D-06 DE=-2.26D-10 OVMax= 1.40D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.36D-08 CP: 1.00D+00 1.10D+00 6.13D-01 8.64D-01 8.89D-01 + CP: 1.29D+00 1.48D+00 + E= -5223.26025668595 Delta-E= -0.000000000138 Rises=F Damp=F + DIIS: error= 4.09D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.26025668595 IErMin= 8 ErrMin= 4.09D-07 + ErrMax= 4.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-11 BMatP= 8.35D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.202D-03 0.908D-02-0.171D-01-0.768D-01-0.199D+00-0.359D+00 + Coeff-Com: 0.350D+00 0.129D+01 + Coeff: 0.202D-03 0.908D-02-0.171D-01-0.768D-01-0.199D+00-0.359D+00 + Coeff: 0.350D+00 0.129D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.50D-08 MaxDP=6.30D-06 DE=-1.38D-10 OVMax= 2.75D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.03D-08 CP: 1.00D+00 1.10D+00 6.26D-01 8.98D-01 1.00D+00 + CP: 1.79D+00 2.82D+00 1.83D+00 + E= -5223.26025668614 Delta-E= -0.000000000189 Rises=F Damp=F + DIIS: error= 2.76D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26025668614 IErMin= 9 ErrMin= 2.76D-07 + ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-11 BMatP= 5.56D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.917D-03 0.242D-01-0.940D-02-0.506D-01-0.197D+00-0.494D+00 + Coeff-Com: -0.281D+00 0.107D+01 0.943D+00 + Coeff: -0.917D-03 0.242D-01-0.940D-02-0.506D-01-0.197D+00-0.494D+00 + Coeff: -0.281D+00 0.107D+01 0.943D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.78D-08 MaxDP=6.72D-06 DE=-1.89D-10 OVMax= 2.97D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.82D-08 CP: 1.00D+00 1.10D+00 6.31D-01 9.44D-01 1.11D+00 + CP: 2.31D+00 3.00D+00 3.00D+00 1.38D+00 + E= -5223.26025668623 Delta-E= -0.000000000087 Rises=F Damp=F + DIIS: error= 1.29D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26025668623 IErMin=10 ErrMin= 1.29D-07 + ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 3.61D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.720D-03 0.129D-01 0.266D-03-0.224D-02-0.502D-01-0.174D+00 + Coeff-Com: -0.328D+00 0.150D+00 0.643D+00 0.748D+00 + Coeff: -0.720D-03 0.129D-01 0.266D-03-0.224D-02-0.502D-01-0.174D+00 + Coeff: -0.328D+00 0.150D+00 0.643D+00 0.748D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.51D-08 MaxDP=3.41D-06 DE=-8.73D-11 OVMax= 1.55D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 9.93D-09 CP: 1.00D+00 1.10D+00 6.38D-01 9.55D-01 1.16D+00 + CP: 2.57D+00 3.00D+00 3.00D+00 2.09D+00 1.59D+00 + E= -5223.26025668629 Delta-E= -0.000000000060 Rises=F Damp=F + DIIS: error= 5.38D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26025668629 IErMin=11 ErrMin= 5.38D-08 + ErrMax= 5.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-12 BMatP= 1.50D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.332D-05-0.362D-02 0.276D-02 0.231D-01 0.586D-01 0.130D+00 + Coeff-Com: -0.488D-01-0.416D+00-0.643D-01 0.451D+00 0.868D+00 + Coeff: 0.332D-05-0.362D-02 0.276D-02 0.231D-01 0.586D-01 0.130D+00 + Coeff: -0.488D-01-0.416D+00-0.643D-01 0.451D+00 0.868D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.41D-08 MaxDP=1.76D-06 DE=-6.00D-11 OVMax= 8.45D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.95D-09 CP: 1.00D+00 1.10D+00 6.38D-01 9.66D-01 1.18D+00 + CP: 2.69D+00 3.00D+00 3.00D+00 2.51D+00 1.94D+00 + CP: 1.37D+00 + E= -5223.26025668630 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 2.12D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.26025668630 IErMin=12 ErrMin= 2.12D-08 + ErrMax= 2.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 5.55D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.122D-03-0.435D-02 0.134D-02 0.141D-01 0.425D-01 0.105D+00 + Coeff-Com: 0.272D-01-0.267D+00-0.152D+00 0.139D+00 0.529D+00 0.565D+00 + Coeff: 0.122D-03-0.435D-02 0.134D-02 0.141D-01 0.425D-01 0.105D+00 + Coeff: 0.272D-01-0.267D+00-0.152D+00 0.139D+00 0.529D+00 0.565D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.48D-09 MaxDP=3.20D-07 DE=-1.09D-11 OVMax= 1.69D-06 + + SCF Done: E(UPBE1PBE) = -5223.26025669 A.U. after 12 cycles + NFock= 12 Conv=0.35D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + = 0.00000000000 + KE= 5.024883899631D+03 PE=-1.955537454155D+04 EE= 5.701049244912D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7794, after 0.7504 + Leave Link 502 at Tue Dec 19 08:09:10 2023, MaxMem= 4718592000 cpu: 2327.0 elap: 65.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24500 LenP2D= 63772. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 08:09:11 2023, MaxMem= 4718592000 cpu: 29.8 elap: 0.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 08:09:11 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 08:09:26 2023, MaxMem= 4718592000 cpu: 527.6 elap: 14.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 8.93912167D-01-2.58312685D+00 2.07647038D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000023582 0.000004437 0.000002726 + 2 6 0.000013834 -0.000000789 0.000000469 + 3 6 -0.000013022 0.000008504 -0.000010117 + 4 6 -0.000021196 0.000002984 0.000007367 + 5 6 0.000029788 -0.000011892 0.000009979 + 6 6 -0.000011552 -0.000008061 -0.000011229 + 7 1 -0.000003640 -0.000000340 0.000005197 + 8 1 0.000000981 -0.000003653 0.000006285 + 9 6 0.000004689 0.000010807 0.000005523 + 10 1 -0.000000331 -0.000000257 0.000003942 + 11 1 -0.000001267 -0.000002931 -0.000002328 + 12 1 -0.000001204 -0.000000970 -0.000001992 + 13 1 -0.000002379 0.000009225 -0.000002553 + 14 1 0.000021307 0.000006601 -0.000002611 + 15 53 0.000007889 0.000007674 -0.000002092 + 16 35 0.000029450 -0.000003355 0.000004898 + 17 28 -0.000065625 -0.000003184 0.000041817 + 18 7 0.000026842 -0.000001713 -0.000048139 + 19 6 0.000006627 -0.000005038 0.000017161 + 20 6 -0.000001045 0.000004152 -0.000002685 + 21 6 -0.000005047 -0.000002113 0.000000122 + 22 6 0.000004622 -0.000003802 0.000002456 + 23 6 -0.000003601 0.000003095 -0.000003198 + 24 6 0.000004595 -0.000004860 0.000000783 + 25 6 0.000001728 0.000001917 0.000000145 + 26 6 -0.000003206 -0.000003007 0.000001721 + 27 6 0.000003594 0.000002201 -0.000006140 + 28 6 -0.000011718 -0.000000972 0.000012752 + 29 7 0.000011006 -0.000000060 -0.000016304 + 30 6 0.000000537 -0.000004178 -0.000002552 + 31 1 -0.000000715 -0.000000146 -0.000000947 + 32 1 0.000000237 -0.000001231 -0.000001090 + 33 1 -0.000000285 0.000000045 -0.000001504 + 34 1 -0.000001002 0.000000154 -0.000001239 + 35 1 -0.000000034 0.000001216 -0.000000354 + 36 1 0.000000240 0.000001238 0.000000504 + 37 6 0.000006130 -0.000000671 -0.000002613 + 38 1 -0.000000565 0.000000349 0.000000821 + 39 1 -0.000000671 -0.000000584 -0.000002428 + 40 1 -0.000001091 -0.000000555 -0.000000475 + 41 1 0.000000556 -0.000001347 -0.000000181 + 42 1 -0.000004059 -0.000001537 -0.000001832 + 43 1 0.000002185 0.000002648 -0.000000063 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000065625 RMS 0.000010983 + Leave Link 716 at Tue Dec 19 08:09:26 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000037427 RMS 0.000007088 + Search for a local minimum. + Step number 18 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 9 10 11 + 12 13 14 15 16 + 17 18 + DE= -1.74D-07 DEPred=-1.21D-07 R= 1.44D+00 + Trust test= 1.44D+00 RLast= 4.68D-03 DXMaxT set to 4.93D-01 + ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 0 + Eigenvalues --- 0.00050 0.00156 0.00419 0.00875 0.00983 + Eigenvalues --- 0.01478 0.01585 0.01701 0.01743 0.01803 + Eigenvalues --- 0.01953 0.01973 0.02028 0.02062 0.02079 + Eigenvalues --- 0.02098 0.02117 0.02121 0.02153 0.02163 + Eigenvalues --- 0.02168 0.02174 0.02189 0.02199 0.02204 + Eigenvalues --- 0.02208 0.02223 0.02231 0.02295 0.02320 + Eigenvalues --- 0.02609 0.03186 0.03727 0.06466 0.06972 + Eigenvalues --- 0.07150 0.07197 0.07216 0.07494 0.07532 + Eigenvalues --- 0.08721 0.10275 0.11571 0.12533 0.13810 + Eigenvalues --- 0.14008 0.14793 0.15760 0.15952 0.15996 + Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16004 + Eigenvalues --- 0.16007 0.16017 0.16028 0.16062 0.16072 + Eigenvalues --- 0.16191 0.17594 0.20131 0.21203 0.22049 + Eigenvalues --- 0.22112 0.22190 0.23224 0.23537 0.23773 + Eigenvalues --- 0.24522 0.24791 0.24892 0.24928 0.25017 + Eigenvalues --- 0.25267 0.27143 0.32440 0.33253 0.33269 + Eigenvalues --- 0.33333 0.33368 0.33456 0.33541 0.33546 + Eigenvalues --- 0.33675 0.33733 0.33872 0.33893 0.33986 + Eigenvalues --- 0.34186 0.34564 0.34567 0.34686 0.34737 + Eigenvalues --- 0.34809 0.34926 0.35343 0.35659 0.40114 + Eigenvalues --- 0.41465 0.42140 0.42231 0.42503 0.43603 + Eigenvalues --- 0.44241 0.44819 0.45808 0.46178 0.46334 + Eigenvalues --- 0.46817 0.47092 0.47148 0.49681 0.52852 + Eigenvalues --- 0.55005 0.55123 0.58245 + RFO step: Lambda=-1.37895722D-07 EMin= 4.98887985D-04 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00043655 RMS(Int)= 0.00000013 + Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 + ITry= 1 IFail=0 DXMaxC= 2.32D-03 DCOld= 1.00D+10 DXMaxT= 4.93D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63854 0.00000 0.00000 0.00012 0.00012 2.63866 + R2 2.63226 -0.00001 0.00000 -0.00010 -0.00010 2.63216 + R3 3.94029 -0.00001 0.00000 0.00005 0.00005 3.94034 + R4 7.03261 -0.00002 0.00000 0.00032 0.00032 7.03293 + R5 2.62932 -0.00001 0.00000 -0.00009 -0.00009 2.62923 + R6 2.06257 -0.00000 0.00000 0.00002 0.00002 2.06260 + R7 2.64834 -0.00000 0.00000 0.00012 0.00012 2.64846 + R8 2.06672 -0.00000 0.00000 -0.00001 -0.00001 2.06671 + R9 2.64042 -0.00002 0.00000 -0.00008 -0.00008 2.64034 + R10 2.83509 -0.00000 0.00000 0.00000 0.00000 2.83509 + R11 2.63707 0.00000 0.00000 0.00011 0.00011 2.63717 + R12 2.06533 -0.00001 0.00000 0.00002 0.00002 2.06535 + R13 2.06142 -0.00002 0.00000 0.00009 0.00009 2.06151 + R14 2.07583 0.00000 0.00000 0.00001 0.00001 2.07584 + R15 2.08304 0.00000 0.00000 -0.00001 -0.00001 2.08303 + R16 2.08082 -0.00000 0.00000 0.00002 0.00002 2.08084 + R17 8.90191 0.00001 0.00000 0.00109 0.00109 8.90300 + R18 4.33600 -0.00001 0.00000 -0.00014 -0.00014 4.33587 + R19 3.73867 0.00001 0.00000 0.00016 0.00016 3.73883 + R20 3.74335 0.00001 0.00000 0.00017 0.00017 3.74353 + R21 2.53824 -0.00001 0.00000 -0.00005 -0.00005 2.53818 + R22 2.54517 -0.00000 0.00000 -0.00000 -0.00000 2.54517 + R23 2.64109 0.00000 0.00000 0.00003 0.00003 2.64112 + R24 2.81832 0.00000 0.00000 0.00001 0.00001 2.81833 + R25 2.62669 -0.00000 0.00000 -0.00002 -0.00002 2.62666 + R26 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 + R27 2.62634 0.00000 0.00000 0.00003 0.00003 2.62637 + R28 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 + R29 2.63418 -0.00000 0.00000 -0.00002 -0.00002 2.63416 + R30 2.05902 0.00000 0.00000 0.00000 0.00000 2.05902 + R31 2.79061 -0.00000 0.00000 0.00000 0.00000 2.79061 + R32 2.63590 -0.00000 0.00000 -0.00001 -0.00001 2.63589 + R33 2.54329 -0.00000 0.00000 -0.00001 -0.00001 2.54328 + R34 2.62516 -0.00000 0.00000 0.00001 0.00001 2.62516 + R35 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 + R36 2.62881 -0.00000 0.00000 -0.00001 -0.00001 2.62880 + R37 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 + R38 2.64026 0.00000 0.00000 0.00002 0.00002 2.64028 + R39 2.06232 0.00000 0.00000 -0.00000 -0.00000 2.06232 + R40 2.53845 0.00000 0.00000 -0.00001 -0.00001 2.53843 + R41 2.81849 -0.00000 0.00000 -0.00001 -0.00001 2.81848 + R42 2.07953 0.00000 0.00000 0.00000 0.00000 2.07954 + R43 2.08126 0.00000 0.00000 -0.00000 -0.00000 2.08126 + R44 2.07375 0.00000 0.00000 -0.00001 -0.00001 2.07375 + R45 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 + R46 2.08128 -0.00000 0.00000 -0.00001 -0.00001 2.08127 + R47 2.07372 0.00000 0.00000 0.00000 0.00000 2.07372 + A1 2.10252 -0.00001 0.00000 -0.00003 -0.00003 2.10249 + A2 2.08831 -0.00000 0.00000 -0.00004 -0.00004 2.08826 + A3 1.89615 -0.00001 0.00000 -0.00015 -0.00015 1.89599 + A4 2.09234 0.00001 0.00000 0.00007 0.00007 2.09241 + A5 0.96493 -0.00000 0.00000 -0.00007 -0.00007 0.96486 + A6 2.08275 -0.00000 0.00000 0.00003 0.00003 2.08277 + A7 2.10196 -0.00000 0.00000 -0.00011 -0.00011 2.10185 + A8 2.09845 0.00000 0.00000 0.00008 0.00008 2.09853 + A9 2.11920 0.00001 0.00000 -0.00002 -0.00002 2.11917 + A10 2.07733 0.00000 0.00000 0.00006 0.00006 2.07739 + A11 2.08664 -0.00001 0.00000 -0.00003 -0.00003 2.08661 + A12 2.05950 0.00000 0.00000 0.00002 0.00002 2.05952 + A13 2.10505 -0.00000 0.00000 -0.00009 -0.00009 2.10496 + A14 2.11859 0.00000 0.00000 0.00007 0.00007 2.11866 + A15 2.12010 -0.00000 0.00000 -0.00002 -0.00002 2.12009 + A16 2.09959 0.00001 0.00000 0.00012 0.00012 2.09971 + A17 2.06338 -0.00000 0.00000 -0.00010 -0.00010 2.06328 + A18 2.08160 0.00001 0.00000 0.00003 0.00003 2.08163 + A19 2.11665 -0.00001 0.00000 0.00003 0.00003 2.11668 + A20 2.08492 -0.00000 0.00000 -0.00006 -0.00006 2.08487 + A21 1.94701 0.00000 0.00000 0.00003 0.00003 1.94704 + A22 1.93590 -0.00000 0.00000 0.00002 0.00002 1.93592 + A23 1.94284 0.00000 0.00000 0.00000 0.00000 1.94284 + A24 1.87767 0.00000 0.00000 -0.00001 -0.00001 1.87766 + A25 1.88924 0.00000 0.00000 -0.00005 -0.00005 1.88920 + A26 1.86796 0.00000 0.00000 -0.00000 -0.00000 1.86796 + A27 1.92734 0.00002 0.00000 0.00023 0.00023 1.92757 + A28 1.23810 -0.00002 0.00000 -0.00031 -0.00031 1.23778 + A29 1.32126 -0.00002 0.00000 0.00003 0.00003 1.32129 + A30 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in Energy=-6.894844D-08 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 08:09:27 2023, MaxMem= 4718592000 cpu: 11.9 elap: 0.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.433166 -0.941228 -2.188947 + 2 6 0 0.939777 -0.721191 -2.316707 + 3 6 0 1.825536 -1.485064 -1.563235 + 4 6 0 1.369912 -2.476391 -0.683524 + 5 6 0 -0.009788 -2.655153 -0.554475 + 6 6 0 -0.915476 -1.893741 -1.294402 + 7 1 0 1.316343 0.036906 -3.005773 + 8 1 0 2.899843 -1.308907 -1.667711 + 9 6 0 2.342685 -3.323994 0.082033 + 10 1 0 1.841387 -3.901423 0.870670 + 11 1 0 2.849567 -4.040878 -0.584443 + 12 1 0 3.126965 -2.709251 0.550528 + 13 1 0 -0.407066 -3.392445 0.147724 + 14 1 0 -1.986111 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7.385104 7.539801 + 20 C 5.349299 5.637477 7.350310 8.353282 8.635061 + 21 C 5.646977 5.100170 6.882456 8.270727 8.701865 + 22 C 5.084675 4.223232 5.731808 7.197156 7.689427 + 23 C 4.093328 3.972386 5.052765 6.091732 6.472158 + 24 C 4.025488 3.724244 4.080368 5.029986 5.457527 + 25 C 4.918796 3.651138 3.754265 5.204051 5.818741 + 26 C 5.405372 4.235862 3.462029 4.646056 5.272357 + 27 C 5.121035 4.797870 3.545991 3.820957 4.241272 + 28 C 4.264311 4.829153 3.897775 3.628225 3.788029 + 29 N 3.648710 4.327364 4.137126 4.295066 4.496895 + 30 C 4.643927 6.424268 7.661861 7.827178 7.798818 + 31 H 6.108701 6.510488 8.339475 9.314609 9.564134 + 32 H 6.577664 5.659080 7.589730 9.185164 9.676970 + 33 H 5.694256 4.167836 5.617737 7.385269 7.989117 + 34 H 5.531059 3.675707 4.229984 6.066631 6.765333 + 35 H 6.297888 4.670041 3.757897 5.193336 5.910424 + 36 H 5.857345 5.569407 3.906281 3.802077 4.161963 + 37 C 4.599356 5.932381 4.745164 3.515093 3.233606 + 38 H 5.039923 7.033666 7.978128 7.860840 7.710088 + 39 H 3.898333 6.096783 7.277240 7.280884 7.219528 + 40 H 5.539409 7.175926 8.605170 8.871769 8.855404 + 41 H 3.865728 5.767370 4.695798 3.134401 2.670075 + 42 H 5.262838 6.752949 5.771172 4.588660 4.205760 + 43 H 5.324852 6.437351 4.858623 3.351607 3.021789 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.771536 0.000000 + 13 H 3.400322 3.621930 0.000000 + 14 H 5.258549 5.432267 2.448778 0.000000 + 15 I 6.827844 6.886803 5.169783 3.123777 0.000000 + 16 Br 6.483585 6.038344 3.334246 3.412253 6.002850 + 17 Ni 6.036612 5.241899 3.521928 3.137255 4.711263 + 18 N 7.141328 6.351878 4.958659 3.730847 3.796451 + 19 C 8.258051 7.605172 5.828187 4.151501 3.799739 + 20 C 9.173212 8.515153 7.000354 5.184308 3.947158 + 21 C 9.056760 8.298410 7.360101 5.740809 4.069068 + 22 C 7.998301 7.112276 6.648365 5.411284 4.045041 + 23 C 6.975698 6.044844 5.418830 4.432338 3.906701 + 24 C 5.951619 4.801145 4.919841 4.626661 4.636339 + 25 C 6.013375 4.747521 5.756636 5.689484 5.342238 + 26 C 5.425514 3.944850 5.785146 6.274208 6.358454 + 27 C 4.724172 3.067375 5.000427 5.943377 6.708845 + 28 C 4.685060 3.208995 4.035845 4.927363 6.126276 + 29 N 5.327336 4.124999 4.000521 4.186956 5.094510 + 30 C 8.694249 8.186591 5.821294 4.059284 4.408276 + 31 H 10.112180 9.531845 7.790364 5.803456 4.454175 + 32 H 9.925556 9.185024 8.370754 6.684708 4.650181 + 33 H 8.130413 7.178751 7.221178 6.170434 4.614125 + 34 H 6.783826 5.625520 6.623164 6.287468 5.379341 + 35 H 5.829415 4.375405 6.671997 7.221751 7.094282 + 36 H 4.610238 2.850122 5.413722 6.700562 7.655711 + 37 C 4.596182 3.232552 3.675718 5.096974 6.959672 + 38 H 8.796696 8.168864 5.844662 4.466098 5.322496 + 39 H 8.079241 7.769883 5.071532 3.155232 3.931644 + 40 H 9.708890 9.251818 6.808938 4.885257 4.859682 + 41 H 4.199399 3.212402 2.676343 4.263799 6.490063 + 42 H 5.665818 4.321120 4.385318 5.593473 7.489752 + 43 H 4.334593 2.865881 4.157992 5.905674 7.788633 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.294441 0.000000 + 18 N 4.004967 1.978506 0.000000 + 19 C 4.511144 2.965780 1.343149 0.000000 + 20 C 5.907811 4.261994 2.379604 1.397620 0.000000 + 21 C 6.706894 4.740101 2.767818 2.410138 1.389971 + 22 C 6.349432 4.158834 2.393240 2.758336 2.396699 + 23 C 5.060592 2.813095 1.346844 2.334356 2.734441 + 24 C 5.055613 2.811542 2.377052 3.637504 4.207279 + 25 C 6.336728 4.155231 3.686962 4.854472 5.168823 + 26 C 6.688800 4.735794 4.766033 6.028837 6.485089 + 27 C 5.892322 4.260189 4.864322 6.200965 6.923678 + 28 C 4.504741 2.967345 3.936782 5.269332 6.197365 + 29 N 4.003874 1.980989 2.598172 3.935797 4.860866 + 30 C 3.919544 3.184616 2.421317 1.491397 2.530273 + 31 H 6.510888 5.119750 3.358461 2.153999 1.091094 + 32 H 7.785172 5.831366 3.859794 3.405240 2.160320 + 33 H 7.223295 4.968088 3.377105 3.847674 3.391072 + 34 H 7.208765 4.962847 4.102688 5.081885 5.099224 + 35 H 7.763315 5.826143 5.765921 6.986870 7.319772 + 36 H 6.494773 5.119063 5.908639 7.249572 8.007308 + 37 C 3.925501 3.189862 4.729526 5.974430 7.094197 + 38 H 3.395063 2.953000 2.698833 2.144332 3.286276 + 39 H 3.457958 3.073875 2.741338 2.135530 3.226380 + 40 H 4.857738 4.280478 3.345901 2.151244 2.645394 + 41 H 3.148783 2.843973 4.607665 5.765062 6.979792 + 42 H 3.750082 3.201345 4.773315 5.929821 7.082462 + 43 H 4.831688 4.273252 5.776393 7.043825 8.130544 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389813 0.000000 + 23 C 2.394057 1.393938 0.000000 + 24 C 3.779511 2.531789 1.476728 0.000000 + 25 C 4.413863 3.027895 2.533399 1.394854 0.000000 + 26 C 5.793849 4.411611 3.780153 2.394271 1.389177 + 27 C 6.482869 5.165530 4.207847 2.735214 2.397406 + 28 C 6.024066 4.849824 3.636585 2.334125 2.758253 + 29 N 4.762311 3.683272 2.375890 1.345843 2.392757 + 30 C 3.794483 4.248463 3.676660 4.786723 6.107587 + 31 H 2.163926 3.394991 3.825050 5.296496 6.249576 + 32 H 1.091980 2.157983 3.391127 4.682083 5.103428 + 33 H 2.158414 1.089585 2.164631 2.787396 2.742757 + 34 H 4.099514 2.745109 2.788965 2.164975 1.089624 + 35 H 6.489884 5.102238 4.683370 3.391677 2.157611 + 36 H 7.570390 6.245638 5.297121 3.826024 3.395602 + 37 C 7.149205 6.099654 4.783055 3.675297 4.248363 + 38 H 4.456742 4.747115 3.994496 4.905964 6.268346 + 39 H 4.395999 4.713545 4.005896 4.958888 6.290277 + 40 H 4.030182 4.788483 4.481855 5.719536 6.987111 + 41 H 7.189908 6.253558 4.885497 3.974705 4.742081 + 42 H 7.234653 6.279853 4.964832 4.018304 4.713569 + 43 H 8.105272 6.982782 5.717664 4.482158 4.792089 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391103 0.000000 + 28 C 2.410032 1.397175 0.000000 + 29 N 2.767145 2.379562 1.343280 0.000000 + 30 C 7.159414 7.104429 5.980540 4.732965 0.000000 + 31 H 7.573422 8.007507 7.245438 5.904649 2.746349 + 32 H 6.488244 7.315593 6.980505 5.761326 4.686587 + 33 H 4.094299 5.093899 5.076783 4.099433 5.337279 + 34 H 2.158439 3.392219 3.847609 3.376253 6.462691 + 35 H 1.092162 2.161197 3.405188 3.859284 8.178015 + 36 H 2.165049 1.091330 2.154529 3.359109 8.087343 + 37 C 3.795264 2.530551 1.491477 2.420515 6.360706 + 38 H 7.198649 6.986998 5.777772 4.630576 1.100443 + 39 H 7.258915 7.109285 5.940778 4.765470 1.101353 + 40 H 8.111188 8.137169 7.048197 5.779435 1.097380 + 41 H 4.468385 3.306617 2.142247 2.670667 5.967031 + 42 H 4.380848 3.201910 2.135551 2.765233 6.206840 + 43 H 4.036793 2.651856 2.152871 3.344551 7.451198 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506047 0.000000 + 33 H 4.307528 2.495317 0.000000 + 34 H 6.131313 4.586593 2.097139 0.000000 + 35 H 8.395812 7.062064 4.581729 2.495746 0.000000 + 36 H 9.088805 8.390320 6.124859 4.308630 2.506811 + 37 C 8.075394 8.165999 6.455626 5.337186 4.687778 + 38 H 3.560066 5.387217 5.811598 6.745008 8.249243 + 39 H 3.477963 5.308888 5.774784 6.716534 8.291011 + 40 H 2.400699 4.735619 5.865118 7.230635 9.100365 + 41 H 7.906570 8.242747 6.730614 5.805276 5.405438 + 42 H 8.015360 8.260029 6.708692 5.775666 5.287836 + 43 H 9.130150 9.093331 7.227583 5.869094 4.743728 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.748230 0.000000 + 38 H 7.909742 5.972974 0.000000 + 39 H 8.051486 6.211990 1.756993 0.000000 + 40 H 9.138019 7.450698 1.795193 1.790324 0.000000 + 41 H 3.597998 1.100238 5.621401 5.648844 7.058351 + 42 H 3.438293 1.101362 5.649417 6.184916 7.264057 + 43 H 2.411801 1.097367 7.063556 7.269998 8.542987 + 41 42 43 + 41 H 0.000000 + 42 H 1.754921 0.000000 + 43 H 1.798602 1.788793 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 6.62D-04 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.911785 -1.211049 -1.445272 + 2 6 0 0.536154 -2.484180 -1.011974 + 3 6 0 -0.783119 -2.896576 -1.170847 + 4 6 0 -1.742448 -2.064249 -1.763411 + 5 6 0 -1.345235 -0.785170 -2.161358 + 6 6 0 -0.029166 -0.348776 -2.003135 + 7 1 0 1.270489 -3.153195 -0.559760 + 8 1 0 -1.071669 -3.894973 -0.830226 + 9 6 0 -3.147757 -2.546327 -1.971987 + 10 1 0 -3.819843 -1.723027 -2.249746 + 11 1 0 -3.190708 -3.297442 -2.777607 + 12 1 0 -3.545802 -3.024718 -1.063586 + 13 1 0 -2.071008 -0.092009 -2.594132 + 14 1 0 0.244056 0.658170 -2.321690 + 15 53 0 2.898615 -0.604594 -1.264937 + 16 35 0 -2.023979 2.817913 -0.967067 + 17 28 0 -1.039577 1.318509 0.463737 + 18 7 0 0.699182 1.029929 1.362584 + 19 6 0 1.731411 1.889272 1.353513 + 20 6 0 2.918338 1.579098 2.023095 + 21 6 0 3.037269 0.362678 2.685059 + 22 6 0 1.966333 -0.523020 2.670358 + 23 6 0 0.801764 -0.152015 2.000136 + 24 6 0 -0.417581 -0.983697 1.952945 + 25 6 0 -0.506407 -2.262465 2.502926 + 26 6 0 -1.720026 -2.934727 2.432166 + 27 6 0 -2.805854 -2.310919 1.826355 + 28 6 0 -2.654319 -1.030808 1.287421 + 29 7 0 -1.469528 -0.400808 1.348840 + 30 6 0 1.555177 3.160303 0.593456 + 31 1 0 3.742587 2.293893 2.010144 + 32 1 0 3.960715 0.102798 3.206720 + 33 1 0 2.034131 -1.482839 3.181579 + 34 1 0 0.358575 -2.727030 2.975437 + 35 1 0 -1.820243 -3.937934 2.852107 + 36 1 0 -3.776868 -2.805702 1.768699 + 37 6 0 -3.784911 -0.294939 0.651212 + 38 1 0 0.652791 3.693301 0.928994 + 39 1 0 1.396442 2.941687 -0.474246 + 40 1 0 2.428874 3.815967 0.698348 + 41 1 0 -3.484737 0.102196 -0.329963 + 42 1 0 -4.052092 0.583511 1.259437 + 43 1 0 -4.670890 -0.932810 0.539964 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1760673 0.1331138 0.1184908 + Leave Link 202 at Tue Dec 19 08:09:27 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.2669835972 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0723113393 Hartrees. + Nuclear repulsion after empirical dispersion term = 3606.1946722579 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 08:09:27 2023, MaxMem= 4718592000 cpu: 0.8 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24501 LenP2D= 63771. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 08:09:28 2023, MaxMem= 4718592000 cpu: 20.5 elap: 0.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 08:09:28 2023, MaxMem= 4718592000 cpu: 2.5 elap: 0.2 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000043 0.000081 -0.000249 Ang= -0.03 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + Leave Link 401 at Tue Dec 19 08:09:28 2023, MaxMem= 4718592000 cpu: 13.4 elap: 0.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.26025624896 + DIIS: error= 1.72D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.26025624896 IErMin= 1 ErrMin= 1.72D-05 + ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 1.40D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.470 Goal= None Shift= 0.000 + Gap= 0.444 Goal= None Shift= 0.000 + RMSDP=1.92D-06 MaxDP=1.50D-04 OVMax= 1.49D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.92D-06 CP: 1.00D+00 + E= -5223.26025673532 Delta-E= -0.000000486356 Rises=F Damp=F + DIIS: error= 2.14D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.26025673532 IErMin= 2 ErrMin= 2.14D-06 + ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 1.40D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.455D-01 0.105D+01 + Coeff: -0.455D-01 0.105D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.28D-07 MaxDP=2.27D-05 DE=-4.86D-07 OVMax= 8.23D-05 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.07D-07 CP: 1.00D+00 1.07D+00 + E= -5223.26025672666 Delta-E= 0.000000008664 Rises=F Damp=F + DIIS: error= 9.31D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -5223.26025673532 IErMin= 2 ErrMin= 2.14D-06 + ErrMax= 9.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 2.57D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.463D-01 0.803D+00 0.243D+00 + Coeff: -0.463D-01 0.803D+00 0.243D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.53D-07 MaxDP=2.62D-05 DE= 8.66D-09 OVMax= 9.08D-05 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.78D-07 CP: 1.00D+00 1.08D+00 5.59D-01 + E= -5223.26025674460 Delta-E= -0.000000017941 Rises=F Damp=F + DIIS: error= 2.81D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.26025674460 IErMin= 2 ErrMin= 2.14D-06 + ErrMax= 2.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 2.57D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.253D-01 0.355D+00 0.205D+00 0.465D+00 + Coeff: -0.253D-01 0.355D+00 0.205D+00 0.465D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.19D-07 MaxDP=6.01D-06 DE=-1.79D-08 OVMax= 2.24D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.01D-07 CP: 1.00D+00 1.09D+00 5.01D-01 6.87D-01 + E= -5223.26025674642 Delta-E= -0.000000001819 Rises=F Damp=F + DIIS: error= 6.70D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.26025674642 IErMin= 5 ErrMin= 6.70D-07 + ErrMax= 6.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 1.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.652D-02 0.587D-01 0.843D-01 0.306D+00 0.558D+00 + Coeff: -0.652D-02 0.587D-01 0.843D-01 0.306D+00 0.558D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.00D-08 MaxDP=3.63D-06 DE=-1.82D-09 OVMax= 1.42D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 4.56D-08 CP: 1.00D+00 1.09D+00 5.54D-01 8.08D-01 7.60D-01 + E= -5223.26025674704 Delta-E= -0.000000000622 Rises=F Damp=F + DIIS: error= 5.30D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26025674704 IErMin= 6 ErrMin= 5.30D-07 + ErrMax= 5.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 1.83D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.646D-03-0.256D-01 0.158D-01 0.756D-01 0.298D+00 0.636D+00 + Coeff: 0.646D-03-0.256D-01 0.158D-01 0.756D-01 0.298D+00 0.636D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.14D-08 MaxDP=3.66D-06 DE=-6.22D-10 OVMax= 1.18D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.41D-08 CP: 1.00D+00 1.09D+00 5.73D-01 8.34D-01 9.32D-01 + CP: 1.09D+00 + E= -5223.26025674727 Delta-E= -0.000000000229 Rises=F Damp=F + DIIS: error= 4.76D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26025674727 IErMin= 7 ErrMin= 4.76D-07 + ErrMax= 4.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 2.98D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.173D-02-0.251D-01-0.108D-01-0.270D-01 0.251D-01 0.301D+00 + Coeff-Com: 0.735D+00 + Coeff: 0.173D-02-0.251D-01-0.108D-01-0.270D-01 0.251D-01 0.301D+00 + Coeff: 0.735D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.86D-08 MaxDP=3.91D-06 DE=-2.29D-10 OVMax= 1.27D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.51D-08 CP: 1.00D+00 1.09D+00 5.78D-01 8.84D-01 1.02D+00 + CP: 1.48D+00 1.43D+00 + E= -5223.26025674752 Delta-E= -0.000000000251 Rises=F Damp=F + DIIS: error= 4.09D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.26025674752 IErMin= 8 ErrMin= 4.09D-07 + ErrMax= 4.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-11 BMatP= 1.16D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.527D-03 0.934D-02-0.206D-01-0.972D-01-0.269D+00-0.409D+00 + Coeff-Com: 0.487D+00 0.130D+01 + Coeff: 0.527D-03 0.934D-02-0.206D-01-0.972D-01-0.269D+00-0.409D+00 + Coeff: 0.487D+00 0.130D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=8.67D-06 DE=-2.51D-10 OVMax= 2.72D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.22D-08 CP: 1.00D+00 1.09D+00 5.96D-01 9.44D-01 1.23D+00 + CP: 2.25D+00 2.95D+00 1.75D+00 + E= -5223.26025674783 Delta-E= -0.000000000307 Rises=F Damp=F + DIIS: error= 2.62D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26025674783 IErMin= 9 ErrMin= 2.62D-07 + ErrMax= 2.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-11 BMatP= 8.28D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D-02 0.352D-01-0.101D-01-0.705D-01-0.294D+00-0.700D+00 + Coeff-Com: -0.217D+00 0.130D+01 0.955D+00 + Coeff: -0.120D-02 0.352D-01-0.101D-01-0.705D-01-0.294D+00-0.700D+00 + Coeff: -0.217D+00 0.130D+01 0.955D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.17D-08 MaxDP=1.08D-05 DE=-3.07D-10 OVMax= 3.28D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.34D-08 CP: 1.00D+00 1.09D+00 6.10D-01 1.02D+00 1.47D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 1.37D+00 + E= -5223.26025674809 Delta-E= -0.000000000260 Rises=F Damp=F + DIIS: error= 1.30D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26025674809 IErMin=10 ErrMin= 1.30D-07 + ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 6.05D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.929D-03 0.173D-01 0.107D-02-0.159D-02-0.636D-01-0.227D+00 + Coeff-Com: -0.309D+00 0.227D+00 0.541D+00 0.817D+00 + Coeff: -0.929D-03 0.173D-01 0.107D-02-0.159D-02-0.636D-01-0.227D+00 + Coeff: -0.309D+00 0.227D+00 0.541D+00 0.817D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.29D-08 MaxDP=5.12D-06 DE=-2.60D-10 OVMax= 1.57D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.71D-08 CP: 1.00D+00 1.09D+00 6.18D-01 1.05D+00 1.57D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 2.01D+00 1.56D+00 + E= -5223.26025674821 Delta-E= -0.000000000120 Rises=F Damp=F + DIIS: error= 8.37D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26025674821 IErMin=11 ErrMin= 8.37D-08 + ErrMax= 8.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-12 BMatP= 1.83D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.712D-04-0.378D-02 0.250D-02 0.291D-01 0.773D-01 0.154D+00 + Coeff-Com: -0.866D-01-0.392D+00-0.645D-01 0.476D+00 0.808D+00 + Coeff: -0.712D-04-0.378D-02 0.250D-02 0.291D-01 0.773D-01 0.154D+00 + Coeff: -0.866D-01-0.392D+00-0.645D-01 0.476D+00 0.808D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.53D-08 MaxDP=2.39D-06 DE=-1.20D-10 OVMax= 7.93D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 6.02D-09 CP: 1.00D+00 1.09D+00 6.20D-01 1.06D+00 1.61D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 2.37D+00 1.81D+00 + CP: 1.37D+00 + E= -5223.26025674819 Delta-E= 0.000000000020 Rises=F Damp=F + DIIS: error= 6.02D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -5223.26025674821 IErMin=12 ErrMin= 6.02D-08 + ErrMax= 6.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-12 BMatP= 9.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.188D-03-0.691D-02 0.623D-03 0.196D-01 0.648D-01 0.160D+00 + Coeff-Com: 0.273D-01-0.308D+00-0.185D+00 0.803D-01 0.511D+00 0.637D+00 + Coeff: 0.188D-03-0.691D-02 0.623D-03 0.196D-01 0.648D-01 0.160D+00 + Coeff: 0.273D-01-0.308D+00-0.185D+00 0.803D-01 0.511D+00 0.637D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.40D-09 MaxDP=9.13D-07 DE= 2.00D-11 OVMax= 3.47D-06 + + SCF Done: E(UPBE1PBE) = -5223.26025675 A.U. after 12 cycles + NFock= 12 Conv=0.64D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + = 0.00000000000 + KE= 5.024883638817D+03 PE=-1.955540125009D+04 EE= 5.701062682264D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7794, after 0.7504 + Leave Link 502 at Tue Dec 19 08:10:34 2023, MaxMem= 4718592000 cpu: 2339.9 elap: 65.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24501 LenP2D= 63771. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 08:10:35 2023, MaxMem= 4718592000 cpu: 29.3 elap: 0.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 08:10:35 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 08:10:50 2023, MaxMem= 4718592000 cpu: 528.2 elap: 14.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 8.95451553D-01-2.58252768D+00 2.07614810D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000024399 0.000024327 -0.000017273 + 2 6 -0.000040091 0.000016051 -0.000023894 + 3 6 -0.000023379 -0.000030504 0.000025135 + 4 6 0.000021154 0.000029615 -0.000012707 + 5 6 -0.000018753 -0.000003005 -0.000007066 + 6 6 -0.000035883 -0.000040778 0.000028453 + 7 1 0.000001663 -0.000007424 0.000011409 + 8 1 0.000003001 -0.000001411 0.000004663 + 9 6 0.000004159 0.000010754 0.000019097 + 10 1 -0.000002570 -0.000000871 -0.000000055 + 11 1 -0.000000813 -0.000004394 -0.000006469 + 12 1 -0.000005771 -0.000003304 -0.000006790 + 13 1 0.000010922 0.000013601 -0.000004719 + 14 1 0.000051285 0.000011820 -0.000009130 + 15 53 0.000012411 0.000000244 0.000005106 + 16 35 0.000019867 -0.000008287 0.000006000 + 17 28 -0.000046828 0.000023237 0.000026433 + 18 7 0.000034185 -0.000016653 -0.000023926 + 19 6 -0.000009236 0.000005045 -0.000004525 + 20 6 -0.000004850 -0.000006492 0.000006223 + 21 6 0.000009667 -0.000001708 -0.000000499 + 22 6 -0.000000264 0.000004550 -0.000001366 + 23 6 -0.000005031 -0.000002170 -0.000001748 + 24 6 -0.000003061 -0.000003960 0.000003168 + 25 6 0.000005367 0.000000077 -0.000000211 + 26 6 -0.000005150 0.000002084 -0.000002673 + 27 6 -0.000002019 0.000001863 -0.000000463 + 28 6 0.000003770 0.000000800 0.000008381 + 29 7 0.000002210 -0.000011204 -0.000012825 + 30 6 0.000003246 -0.000002148 0.000001808 + 31 1 -0.000000908 0.000000550 -0.000000966 + 32 1 -0.000002326 -0.000001535 0.000000158 + 33 1 0.000000240 -0.000001199 -0.000002314 + 34 1 -0.000001069 0.000001910 0.000000917 + 35 1 0.000000395 0.000000258 0.000000101 + 36 1 0.000000475 0.000000870 -0.000000331 + 37 6 0.000006554 0.000000351 -0.000000773 + 38 1 -0.000001930 -0.000002224 0.000001955 + 39 1 -0.000000371 -0.000000402 -0.000002909 + 40 1 -0.000001716 0.000000308 -0.000002711 + 41 1 -0.000000550 0.000000504 -0.000000206 + 42 1 -0.000004290 -0.000001115 -0.000001218 + 43 1 0.000001888 0.000001971 -0.000001241 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000051285 RMS 0.000013324 + Leave Link 716 at Tue Dec 19 08:10:50 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000052944 RMS 0.000007501 + Search for a local minimum. + Step number 19 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 9 10 11 + 12 13 14 15 16 + 17 18 19 + DE= -6.19D-08 DEPred=-6.89D-08 R= 8.98D-01 + Trust test= 8.98D-01 RLast= 3.45D-03 DXMaxT set to 4.93D-01 + ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 0 + Eigenvalues --- 0.00049 0.00149 0.00364 0.00867 0.00948 + Eigenvalues --- 0.01366 0.01583 0.01682 0.01747 0.01805 + Eigenvalues --- 0.01907 0.01959 0.02027 0.02063 0.02081 + Eigenvalues --- 0.02089 0.02109 0.02126 0.02146 0.02165 + Eigenvalues --- 0.02172 0.02185 0.02189 0.02196 0.02204 + Eigenvalues --- 0.02207 0.02223 0.02225 0.02303 0.02319 + Eigenvalues --- 0.02637 0.03151 0.03681 0.05494 0.06948 + Eigenvalues --- 0.07153 0.07202 0.07214 0.07494 0.07536 + Eigenvalues --- 0.07924 0.09962 0.11609 0.12408 0.13905 + Eigenvalues --- 0.14036 0.14887 0.15756 0.15981 0.15985 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16004 + Eigenvalues --- 0.16007 0.16022 0.16025 0.16055 0.16098 + Eigenvalues --- 0.16669 0.16927 0.20019 0.21225 0.22043 + Eigenvalues --- 0.22117 0.22161 0.23185 0.23532 0.23759 + Eigenvalues --- 0.24421 0.24856 0.24892 0.24949 0.25016 + Eigenvalues --- 0.25692 0.26017 0.32440 0.33255 0.33269 + Eigenvalues --- 0.33331 0.33368 0.33456 0.33541 0.33544 + Eigenvalues --- 0.33674 0.33730 0.33855 0.33882 0.33974 + Eigenvalues --- 0.34198 0.34564 0.34567 0.34686 0.34737 + Eigenvalues --- 0.34810 0.34927 0.35344 0.35653 0.40155 + Eigenvalues --- 0.41559 0.42136 0.42343 0.42408 0.43628 + Eigenvalues --- 0.44249 0.45337 0.46075 0.46183 0.46335 + Eigenvalues --- 0.47065 0.47147 0.48802 0.49790 0.52849 + Eigenvalues --- 0.54863 0.55195 0.65186 + RFO step: Lambda=-1.19855372D-07 EMin= 4.86534553D-04 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00049961 RMS(Int)= 0.00000014 + Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 + ITry= 1 IFail=0 DXMaxC= 2.20D-03 DCOld= 1.00D+10 DXMaxT= 4.93D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63866 -0.00004 0.00000 0.00006 0.00006 2.63872 + R2 2.63216 0.00002 0.00000 -0.00005 -0.00005 2.63211 + R3 3.94034 -0.00002 0.00000 -0.00001 -0.00001 3.94033 + R4 7.03293 -0.00001 0.00000 0.00054 0.00054 7.03347 + R5 2.62923 0.00001 0.00000 -0.00005 -0.00005 2.62917 + R6 2.06260 -0.00001 0.00000 0.00000 0.00000 2.06260 + R7 2.64846 -0.00003 0.00000 0.00005 0.00005 2.64851 + R8 2.06671 0.00000 0.00000 -0.00000 -0.00000 2.06670 + R9 2.64034 -0.00001 0.00000 -0.00007 -0.00007 2.64027 + R10 2.83509 -0.00000 0.00000 -0.00000 -0.00000 2.83509 + R11 2.63717 -0.00002 0.00000 0.00005 0.00005 2.63723 + R12 2.06535 -0.00002 0.00000 -0.00000 -0.00000 2.06535 + R13 2.06151 -0.00005 0.00000 -0.00000 -0.00000 2.06150 + R14 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 + R15 2.08303 0.00001 0.00000 0.00000 0.00000 2.08303 + R16 2.08084 -0.00001 0.00000 -0.00000 -0.00000 2.08083 + R17 8.90300 0.00001 0.00000 0.00151 0.00151 8.90450 + R18 4.33587 -0.00000 0.00000 -0.00012 -0.00012 4.33575 + R19 3.73883 -0.00000 0.00000 0.00011 0.00011 3.73895 + R20 3.74353 0.00001 0.00000 0.00019 0.00019 3.74372 + R21 2.53818 0.00001 0.00000 -0.00003 -0.00003 2.53815 + R22 2.54517 -0.00001 0.00000 -0.00001 -0.00001 2.54516 + 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YES + Predicted change in Energy=-5.992994D-08 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 08:10:50 2023, MaxMem= 4718592000 cpu: 19.6 elap: 0.8 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.433516 -0.940878 -2.189208 + 2 6 0 0.939451 -0.720721 -2.316821 + 3 6 0 1.825171 -1.484485 -1.563244 + 4 6 0 1.369529 -2.475830 -0.683522 + 5 6 0 -0.010133 -2.654723 -0.554624 + 6 6 0 -0.915810 -1.893422 -1.294731 + 7 1 0 1.315979 0.037446 -3.005832 + 8 1 0 2.899480 -1.308254 -1.667540 + 9 6 0 2.342346 -3.323316 0.082108 + 10 1 0 1.841142 -3.900488 0.870996 + 11 1 0 2.849010 -4.040448 -0.584271 + 12 1 0 3.126782 -2.708537 0.550289 + 13 1 0 -0.407503 -3.391947 0.147589 + 14 1 0 -1.986441 -2.057734 -1.165065 + 15 53 0 -1.767115 0.157867 -3.356279 + 16 35 0 -2.639949 -1.984886 2.184248 + 17 28 0 -1.428500 -0.235045 1.327146 + 18 7 0 -1.714765 1.389490 0.234599 + 19 6 0 -2.909163 1.862049 -0.157962 + 20 6 0 -2.992994 3.022042 -0.933045 + 21 6 0 -1.829573 3.678369 -1.317353 + 22 6 0 -0.600712 3.166804 -0.917598 + 23 6 0 -0.580055 2.016081 -0.131180 + 24 6 0 0.656826 1.404331 0.394754 + 25 6 0 1.938794 1.863901 0.093149 + 26 6 0 3.027759 1.231856 0.680076 + 27 6 0 2.806277 0.171719 1.553124 + 28 6 0 1.499032 -0.248207 1.811761 + 29 7 0 0.457454 0.362510 1.223085 + 30 6 0 -4.117553 1.091329 0.254427 + 31 1 0 -3.973164 3.393970 -1.235408 + 32 1 0 -1.878259 4.581743 -1.928882 + 33 1 0 0.325887 3.662517 -1.205488 + 34 1 0 2.084542 2.699057 -0.591361 + 35 1 0 4.043887 1.567683 0.462080 + 36 1 0 3.639375 -0.335523 2.042670 + 37 6 0 1.191262 -1.358220 2.759193 + 38 1 0 -4.134328 0.946852 1.345218 + 39 1 0 -4.087152 0.080987 -0.182908 + 40 1 0 -5.041220 1.591214 -0.063689 + 41 1 0 0.505130 -2.083050 2.296192 + 42 1 0 0.659633 -0.965006 3.639953 + 43 1 0 2.103156 -1.869100 3.093356 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396350 0.000000 + 3 C 2.406036 1.391299 0.000000 + 4 C 2.806090 2.435783 1.401529 0.000000 + 5 C 2.405906 2.783417 2.398981 1.397171 0.000000 + 6 C 1.392852 2.421133 2.784296 2.436298 1.395560 + 7 H 2.164423 1.091479 2.157918 3.422359 3.874889 + 8 H 3.393519 2.146736 1.093653 2.161545 3.393731 + 9 C 4.305845 3.807424 2.521102 1.500265 2.527173 + 10 H 4.826822 4.591966 3.429702 2.160694 2.647932 + 11 H 4.791465 4.203419 2.922256 2.155631 3.177391 + 12 H 4.827545 4.117785 2.767583 2.159718 3.326255 + 13 H 3.386597 3.875959 3.398558 2.165147 1.092935 + 14 H 2.169749 3.416868 3.874990 3.416025 2.152865 + 15 I 2.085133 3.029503 4.337835 4.890657 4.341303 + 16 Br 5.008534 5.888110 5.850760 4.953892 3.855650 + 17 Ni 3.721953 4.372821 4.527894 4.110093 3.377523 + 18 N 3.598202 4.243535 4.901338 5.029564 4.459181 + 19 C 4.255724 5.113042 5.965569 6.115604 5.381722 + 20 C 4.881967 5.602431 6.627265 7.022853 6.423887 + 21 C 4.903728 5.293243 6.330299 6.964924 6.633263 + 22 C 4.303255 4.409397 5.285476 5.981301 5.862654 + 23 C 3.605628 3.817853 4.482173 4.927800 4.724460 + 24 C 3.655914 3.456640 3.680223 4.089776 4.221619 + 25 C 4.324789 3.672453 3.737410 4.445283 4.963456 + 26 C 4.993395 4.141857 3.722528 4.284397 5.085152 + 27 C 5.073380 4.388390 3.662968 3.751846 4.512599 + 28 C 4.496920 4.193040 3.609073 3.347463 3.697117 + 29 N 3.759840 3.733182 3.611879 3.538814 3.533070 + 30 C 4.865526 5.955512 6.727162 6.611538 5.617683 + 31 H 5.677124 6.498762 7.584687 7.956349 7.263316 + 32 H 5.714402 6.017151 7.116755 7.868188 7.599007 + 33 H 4.768191 4.563364 5.372846 6.248275 6.359564 + 34 H 4.705620 3.997916 4.302773 5.224863 5.749085 + 35 H 5.776621 4.753589 4.282566 4.981425 5.941169 + 36 H 5.904548 5.142288 4.196911 4.143095 5.044159 + 37 C 5.225013 5.122083 4.370497 3.623965 3.755750 + 38 H 5.454512 6.475690 7.063015 6.791391 5.795665 + 39 H 4.291678 5.519334 6.269895 6.046759 4.923856 + 40 H 5.671002 6.796328 7.671761 7.617266 6.601578 + 41 H 4.722757 4.829541 4.122625 3.127324 2.952873 + 42 H 5.930824 5.968344 5.357387 4.634542 4.571456 + 43 H 5.933110 5.651814 4.680719 3.895015 4.288469 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411304 0.000000 + 8 H 3.877866 2.471721 0.000000 + 9 C 3.815215 4.677982 2.726196 0.000000 + 10 H 4.039737 5.550938 3.779408 1.098489 0.000000 + 11 H 4.391849 4.984311 2.939541 1.102292 1.775722 + 12 H 4.517860 4.844112 2.632722 1.101130 1.782266 + 13 H 2.141085 4.967413 4.309595 2.751485 2.416265 + 14 H 1.090900 4.322520 4.968544 4.679267 4.710805 + 15 I 3.030262 3.105284 5.174791 6.389743 6.881833 + 16 Br 3.883853 6.831992 6.780810 5.570786 5.047211 + 17 Ni 3.144408 5.136255 5.371344 5.030588 4.932961 + 18 N 3.708732 4.638300 5.673378 6.220446 6.405727 + 19 C 4.401052 5.412150 6.787487 7.384036 7.538632 + 20 C 5.348579 5.636622 7.349299 8.352243 8.633937 + 21 C 5.646267 5.099195 6.881351 8.269643 8.700696 + 22 C 5.084035 4.222241 5.730612 7.196017 7.688195 + 23 C 4.092773 3.971595 5.051610 6.090573 6.470884 + 24 C 4.025259 3.723821 4.079298 5.028854 5.456236 + 25 C 4.918582 3.650687 3.753067 5.202903 5.817454 + 26 C 5.405457 4.235885 3.461202 4.645100 5.271193 + 27 C 5.121428 4.798239 3.545657 3.820261 4.240243 + 28 C 4.264796 4.829524 3.897498 3.627558 3.786983 + 29 N 3.648902 4.327410 4.136503 4.294177 4.495744 + 30 C 4.643252 6.423646 7.660987 7.826179 7.797720 + 31 H 6.107982 6.509661 8.338518 9.313616 9.563064 + 32 H 6.576946 5.658058 7.588620 9.184092 9.675821 + 33 H 5.693701 4.166853 5.616533 7.384164 7.987918 + 34 H 5.530615 3.674852 4.228573 6.065394 6.764003 + 35 H 6.297954 4.670067 3.757122 5.192446 5.909332 + 36 H 5.857901 5.569977 3.906317 3.801710 4.161183 + 37 C 4.600054 5.932871 4.745153 3.514738 3.232764 + 38 H 5.039380 7.033101 7.977260 7.859841 7.708945 + 39 H 3.897672 6.096279 7.276479 7.279969 7.218554 + 40 H 5.538697 7.175262 8.604300 8.870790 8.854340 + 41 H 3.866492 5.767620 4.695146 3.133016 2.668181 + 42 H 5.262612 6.752937 5.770981 4.588182 4.204776 + 43 H 5.326356 6.438529 4.859508 3.352548 3.022264 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.771544 0.000000 + 13 H 3.400154 3.622208 0.000000 + 14 H 5.258333 5.432407 2.448721 0.000000 + 15 I 6.827773 6.886783 5.169799 3.123845 0.000000 + 16 Br 6.482184 6.037275 3.333409 3.413250 6.004220 + 17 Ni 6.035867 5.241399 3.521338 3.137612 4.712060 + 18 N 7.140225 6.350911 4.957686 3.730445 3.796583 + 19 C 8.256982 7.604243 5.827189 4.150948 3.799703 + 20 C 9.172209 8.514193 6.999414 5.183735 3.946941 + 21 C 9.055755 8.297356 7.359193 5.740268 4.068791 + 22 C 7.997260 7.111156 6.647494 5.410849 4.044919 + 23 C 6.974619 6.043762 5.417957 4.432021 3.906832 + 24 C 5.950611 4.800058 4.919163 4.626639 4.636746 + 25 C 6.012381 4.746313 5.756042 5.689446 5.342553 + 26 C 5.424732 3.943774 5.784819 6.274405 6.358965 + 27 C 4.723625 3.066640 5.000363 5.943834 6.709572 + 28 C 4.684496 3.208444 4.035771 4.927921 6.127091 + 29 N 5.326548 4.124233 4.000099 4.187299 5.095210 + 30 C 8.693190 8.185775 5.820279 4.058718 4.408300 + 31 H 10.111211 9.530925 7.789434 5.802851 4.453886 + 32 H 9.924577 9.183948 8.369862 6.684143 4.649785 + 33 H 8.129436 7.177611 7.220398 6.170070 4.614015 + 34 H 6.782728 5.624207 6.622437 6.287217 5.379376 + 35 H 5.828698 4.374348 6.671710 7.221919 7.094731 + 36 H 4.609985 2.849763 5.413897 6.701148 7.656515 + 37 C 4.595784 3.232469 3.675945 5.097737 6.960569 + 38 H 8.795630 8.168079 5.843691 4.465700 5.322619 + 39 H 8.078221 7.769161 5.070534 3.154638 3.931763 + 40 H 9.707850 9.251005 6.807927 4.884621 4.859568 + 41 H 4.197886 3.211304 2.676304 4.264842 6.491166 + 42 H 5.665314 4.321198 4.384681 5.593207 7.489807 + 43 H 4.335435 2.866995 4.159329 5.907161 7.790083 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.294379 0.000000 + 18 N 4.005435 1.978565 0.000000 + 19 C 4.511909 2.965756 1.343131 0.000000 + 20 C 5.908594 4.262009 2.379599 1.397629 0.000000 + 21 C 6.707487 4.740153 2.767798 2.410130 1.389966 + 22 C 6.349791 4.158928 2.393223 2.758329 2.396707 + 23 C 5.060840 2.813208 1.346840 2.334350 2.734451 + 24 C 5.055472 2.811670 2.377038 3.637482 4.207282 + 25 C 6.336462 4.155357 3.686946 4.854457 5.168839 + 26 C 6.688264 4.735899 4.766008 6.028805 6.485090 + 27 C 5.891574 4.260265 4.864288 6.200910 6.923649 + 28 C 4.503994 2.967400 3.936747 5.269266 6.197320 + 29 N 4.003499 1.981091 2.598140 3.935736 4.860823 + 30 C 3.920538 3.184494 2.421298 1.491402 2.530292 + 31 H 6.511804 5.119741 3.358456 2.154013 1.091094 + 32 H 7.785796 5.831419 3.859774 3.405240 2.160322 + 33 H 7.223548 4.968209 3.377094 3.847668 3.391077 + 34 H 7.208616 4.962971 4.102670 5.081880 5.099258 + 35 H 7.762749 5.826249 5.765897 6.986845 7.319783 + 36 H 6.493871 5.119123 5.908604 7.249514 8.007274 + 37 C 3.924468 3.189895 4.729533 5.974396 7.094175 + 38 H 3.395913 2.952747 2.698831 2.144333 3.286266 + 39 H 3.459140 3.073852 2.741297 2.135524 3.226406 + 40 H 4.858787 4.280350 3.345889 2.151257 2.645427 + 41 H 3.148602 2.844837 4.608323 5.765767 6.980460 + 42 H 3.747863 3.200346 4.772614 5.928971 7.081705 + 43 H 4.830832 4.273433 5.776454 7.043854 8.130555 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389821 0.000000 + 23 C 2.394056 1.393931 0.000000 + 24 C 3.779516 2.531794 1.476725 0.000000 + 25 C 4.413888 3.027913 2.533393 1.394853 0.000000 + 26 C 5.793861 4.411620 3.780141 2.394260 1.389176 + 27 C 6.482850 5.165518 4.207825 2.735196 2.397402 + 28 C 6.024032 4.849807 3.636567 2.334116 2.758264 + 29 N 4.762273 3.683247 2.375870 1.345835 2.392760 + 30 C 3.794486 4.248460 3.676650 4.786685 6.107554 + 31 H 2.163927 3.395002 3.825060 5.296498 6.249593 + 32 H 1.091980 2.157978 3.391119 4.682081 5.103446 + 33 H 2.158419 1.089586 2.164629 2.787418 2.742799 + 34 H 4.099562 2.745142 2.788960 2.164974 1.089624 + 35 H 6.489909 5.102255 4.683359 3.391667 2.157608 + 36 H 7.570369 6.245624 5.297098 3.826006 3.395596 + 37 C 7.149190 6.099657 4.783067 3.675307 4.248372 + 38 H 4.456722 4.747101 3.994479 4.905897 6.268291 + 39 H 4.395997 4.713523 4.005870 4.958856 6.290232 + 40 H 4.030207 4.788503 4.481860 5.719512 6.987099 + 41 H 7.190446 6.253983 4.885964 3.974960 4.742069 + 42 H 7.234084 6.279458 4.964388 4.018094 4.713681 + 43 H 8.105254 6.982764 5.717682 4.482151 4.792031 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391099 0.000000 + 28 C 2.410042 1.397184 0.000000 + 29 N 2.767145 2.379558 1.343278 0.000000 + 30 C 7.159358 7.104345 5.980441 4.732882 0.000000 + 31 H 7.573423 8.007473 7.245385 5.904601 2.746381 + 32 H 6.488252 7.315569 6.980466 5.761283 4.686605 + 33 H 4.094335 5.093912 5.076792 4.099430 5.337276 + 34 H 2.158446 3.392220 3.847620 3.376253 6.462672 + 35 H 1.092162 2.161196 3.405199 3.859284 8.177967 + 36 H 2.165043 1.091330 2.154533 3.359105 8.087253 + 37 C 3.795253 2.530533 1.491470 2.420540 6.360634 + 38 H 7.198551 6.986849 5.777593 4.630426 1.100446 + 39 H 7.258870 7.109248 5.940750 4.765450 1.101352 + 40 H 8.111150 8.137092 7.048097 5.779353 1.097380 + 41 H 4.468120 3.306269 2.142234 2.671066 5.967805 + 42 H 4.381221 3.202356 2.135575 2.764855 6.205788 + 43 H 4.036674 2.651724 2.152846 3.344597 7.451234 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506060 0.000000 + 33 H 4.307534 2.495302 0.000000 + 34 H 6.131353 4.586638 2.097206 0.000000 + 35 H 8.395826 7.062086 4.581772 2.495752 0.000000 + 36 H 9.088765 8.390292 6.124872 4.308631 2.506808 + 37 C 8.075360 8.165976 6.455647 5.337196 4.687762 + 38 H 3.560055 5.387208 5.811580 6.744991 8.249156 + 39 H 3.478017 5.308902 5.774767 6.716467 8.290963 + 40 H 2.400750 4.735666 5.865138 7.230646 9.100339 + 41 H 7.907279 8.243256 6.730932 5.805261 5.405055 + 42 H 8.014525 8.259493 6.708476 5.775789 5.288342 + 43 H 9.130157 9.093289 7.227554 5.869033 4.743577 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.748195 0.000000 + 38 H 7.909576 5.972821 0.000000 + 39 H 8.051453 6.211998 1.757019 0.000000 + 40 H 9.137932 7.450615 1.795181 1.790320 0.000000 + 41 H 3.597446 1.100239 5.622209 5.649606 7.059126 + 42 H 3.438957 1.101356 5.648280 6.183876 7.262985 + 43 H 2.411590 1.097367 7.063412 7.270258 8.542999 + 41 42 43 + 41 H 0.000000 + 42 H 1.754875 0.000000 + 43 H 1.798592 1.788830 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 8.60D-04 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.913340 -1.210050 -1.445159 + 2 6 0 0.538251 -2.483415 -1.011981 + 3 6 0 -0.780776 -2.896422 -1.171063 + 4 6 0 -1.740449 -2.064497 -1.763696 + 5 6 0 -1.343815 -0.785236 -2.161515 + 6 6 0 -0.027937 -0.348242 -2.003120 + 7 1 0 1.272865 -3.152047 -0.559655 + 8 1 0 -1.068955 -3.894954 -0.830530 + 9 6 0 -3.145470 -2.547314 -1.972499 + 10 1 0 -3.818060 -1.724302 -2.249902 + 11 1 0 -3.187948 -3.298072 -2.778479 + 12 1 0 -3.543246 -3.026365 -1.064330 + 13 1 0 -2.069819 -0.092311 -2.594274 + 14 1 0 0.244830 0.658862 -2.321558 + 15 53 0 2.899882 -0.602770 -1.264490 + 16 35 0 -2.026642 2.816502 -0.966834 + 17 28 0 -1.040577 1.318052 0.463725 + 18 7 0 0.698314 1.029905 1.362584 + 19 6 0 1.730037 1.889832 1.353934 + 20 6 0 2.916982 1.580220 2.023763 + 21 6 0 3.036443 0.363725 2.685484 + 22 6 0 1.966015 -0.522591 2.670333 + 23 6 0 0.801387 -0.152095 1.999946 + 24 6 0 -0.417543 -0.984362 1.952417 + 25 6 0 -0.505789 -2.263317 2.502055 + 26 6 0 -1.719090 -2.936123 2.431048 + 27 6 0 -2.805169 -2.312664 1.825333 + 28 6 0 -2.654209 -1.032330 1.286744 + 29 7 0 -1.469721 -0.401790 1.348428 + 30 6 0 1.553234 3.160916 0.594088 + 31 1 0 3.740818 2.295497 2.011175 + 32 1 0 3.959908 0.104240 3.207308 + 33 1 0 2.034232 -1.482465 3.181398 + 34 1 0 0.359398 -2.727608 2.974459 + 35 1 0 -1.818863 -3.939485 2.850723 + 36 1 0 -3.775950 -2.807882 1.767501 + 37 6 0 -3.785087 -0.296945 0.650499 + 38 1 0 0.650487 3.693343 0.929572 + 39 1 0 1.394849 2.942406 -0.473687 + 40 1 0 2.426530 3.817066 0.699279 + 41 1 0 -3.485309 0.099562 -0.331051 + 42 1 0 -4.052082 0.581924 1.258189 + 43 1 0 -4.671043 -0.934975 0.539984 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1761114 0.1330875 0.1184735 + Leave Link 202 at Tue Dec 19 08:10:50 2023, MaxMem= 4718592000 cpu: 0.3 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.2947970452 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0723155387 Hartrees. + Nuclear repulsion after empirical dispersion term = 3606.2224815065 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 08:10:51 2023, MaxMem= 4718592000 cpu: 0.8 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24501 LenP2D= 63773. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 08:10:51 2023, MaxMem= 4718592000 cpu: 22.6 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 08:10:51 2023, MaxMem= 4718592000 cpu: 2.1 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 -0.000087 0.000102 -0.000317 Ang= -0.04 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + Leave Link 401 at Tue Dec 19 08:10:52 2023, MaxMem= 4718592000 cpu: 11.3 elap: 0.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.26025621254 + DIIS: error= 2.33D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.26025621254 IErMin= 1 ErrMin= 2.33D-05 + ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 1.71D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.470 Goal= None Shift= 0.000 + Gap= 0.444 Goal= None Shift= 0.000 + RMSDP=2.12D-06 MaxDP=1.53D-04 OVMax= 1.52D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.12D-06 CP: 1.00D+00 + E= -5223.26025676395 Delta-E= -0.000000551410 Rises=F Damp=F + DIIS: error= 2.38D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.26025676395 IErMin= 2 ErrMin= 2.38D-06 + ErrMax= 2.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-08 BMatP= 1.71D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.400D-01 0.104D+01 + Coeff: -0.400D-01 0.104D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.90D-07 MaxDP=2.07D-05 DE=-5.51D-07 OVMax= 7.85D-05 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.71D-07 CP: 1.00D+00 1.06D+00 + E= -5223.26025675616 Delta-E= 0.000000007787 Rises=F Damp=F + DIIS: error= 8.69D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -5223.26025676395 IErMin= 2 ErrMin= 2.38D-06 + ErrMax= 8.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 3.00D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.412D-01 0.777D+00 0.264D+00 + Coeff: -0.412D-01 0.777D+00 0.264D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.79D-07 MaxDP=2.68D-05 DE= 7.79D-09 OVMax= 9.26D-05 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.93D-07 CP: 1.00D+00 1.08D+00 5.76D-01 + E= -5223.26025677492 Delta-E= -0.000000018757 Rises=F Damp=F + DIIS: error= 3.61D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.26025677492 IErMin= 2 ErrMin= 2.38D-06 + ErrMax= 3.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 3.00D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.253D-01 0.392D+00 0.233D+00 0.400D+00 + Coeff: -0.253D-01 0.392D+00 0.233D+00 0.400D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.38D-07 MaxDP=7.95D-06 DE=-1.88D-08 OVMax= 2.95D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.15D-07 CP: 1.00D+00 1.09D+00 4.97D-01 6.73D-01 + E= -5223.26025677768 Delta-E= -0.000000002761 Rises=F Damp=F + DIIS: error= 7.91D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.26025677768 IErMin= 5 ErrMin= 7.91D-07 + ErrMax= 7.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 2.47D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.621D-02 0.587D-01 0.893D-01 0.276D+00 0.582D+00 + Coeff: -0.621D-02 0.587D-01 0.893D-01 0.276D+00 0.582D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.05D-08 MaxDP=5.46D-06 DE=-2.76D-09 OVMax= 1.65D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 5.59D-08 CP: 1.00D+00 1.09D+00 5.60D-01 7.93D-01 8.22D-01 + E= -5223.26025677861 Delta-E= -0.000000000930 Rises=F Damp=F + DIIS: error= 6.23D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26025677861 IErMin= 6 ErrMin= 6.23D-07 + ErrMax= 6.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-10 BMatP= 2.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D-02-0.344D-01 0.974D-02 0.652D-01 0.301D+00 0.657D+00 + Coeff: 0.107D-02-0.344D-01 0.974D-02 0.652D-01 0.301D+00 0.657D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.98D-08 MaxDP=5.33D-06 DE=-9.30D-10 OVMax= 1.56D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.92D-08 CP: 1.00D+00 1.09D+00 5.78D-01 8.42D-01 1.01D+00 + CP: 1.15D+00 + E= -5223.26025677908 Delta-E= -0.000000000471 Rises=F Damp=F + DIIS: error= 5.54D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26025677908 IErMin= 7 ErrMin= 5.54D-07 + ErrMax= 5.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 4.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.195D-02-0.273D-01-0.189D-01-0.404D-01-0.258D-01 0.257D+00 + Coeff-Com: 0.854D+00 + Coeff: 0.195D-02-0.273D-01-0.189D-01-0.404D-01-0.258D-01 0.257D+00 + Coeff: 0.854D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.18D-08 MaxDP=6.49D-06 DE=-4.71D-10 OVMax= 1.81D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.79D-08 CP: 1.00D+00 1.09D+00 5.88D-01 9.09D-01 1.15D+00 + CP: 1.62D+00 1.59D+00 + E= -5223.26025677946 Delta-E= -0.000000000377 Rises=F Damp=F + DIIS: error= 4.63D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.26025677946 IErMin= 8 ErrMin= 4.63D-07 + ErrMax= 4.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 1.83D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.239D-03 0.203D-01-0.233D-01-0.106D+00-0.351D+00-0.539D+00 + Coeff-Com: 0.596D+00 0.140D+01 + Coeff: 0.239D-03 0.203D-01-0.233D-01-0.106D+00-0.351D+00-0.539D+00 + Coeff: 0.596D+00 0.140D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.92D-08 MaxDP=1.45D-05 DE=-3.77D-10 OVMax= 4.05D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.08D-08 CP: 1.00D+00 1.09D+00 6.14D-01 1.00D+00 1.44D+00 + CP: 2.59D+00 3.00D+00 1.91D+00 + E= -5223.26025678009 Delta-E= -0.000000000631 Rises=F Damp=F + DIIS: error= 2.79D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26025678009 IErMin= 9 ErrMin= 2.79D-07 + ErrMax= 2.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-11 BMatP= 1.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.131D-02 0.397D-01-0.704D-02-0.607D-01-0.289D+00-0.670D+00 + Coeff-Com: -0.132D+00 0.123D+01 0.888D+00 + Coeff: -0.131D-02 0.397D-01-0.704D-02-0.607D-01-0.289D+00-0.670D+00 + Coeff: -0.132D+00 0.123D+01 0.888D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.56D-08 MaxDP=1.42D-05 DE=-6.31D-10 OVMax= 3.99D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.88D-08 CP: 1.00D+00 1.09D+00 6.31D-01 1.10D+00 1.70D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 2.60D+00 + E= -5223.26025678043 Delta-E= -0.000000000344 Rises=F Damp=F + DIIS: error= 1.67D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26025678043 IErMin=10 ErrMin= 1.67D-07 + ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 8.82D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.789D-03 0.130D-01 0.442D-02 0.122D-01-0.983D-02-0.123D+00 + Coeff-Com: -0.298D+00 0.681D-01 0.463D+00 0.870D+00 + Coeff: -0.789D-03 0.130D-01 0.442D-02 0.122D-01-0.983D-02-0.123D+00 + Coeff: -0.298D+00 0.681D-01 0.463D+00 0.870D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.99D-08 MaxDP=6.67D-06 DE=-3.44D-10 OVMax= 1.96D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.13D-08 CP: 1.00D+00 1.09D+00 6.39D-01 1.13D+00 1.82D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.50D+00 + E= -5223.26025678048 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 1.07D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26025678048 IErMin=11 ErrMin= 1.07D-07 + ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 2.58D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.582D-04-0.838D-02 0.340D-02 0.344D-01 0.108D+00 0.210D+00 + Coeff-Com: -0.112D+00-0.461D+00-0.101D+00 0.483D+00 0.845D+00 + Coeff: 0.582D-04-0.838D-02 0.340D-02 0.344D-01 0.108D+00 0.210D+00 + Coeff: -0.112D+00-0.461D+00-0.101D+00 0.483D+00 0.845D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=3.20D-06 DE=-4.55D-11 OVMax= 1.04D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 9.18D-09 CP: 1.00D+00 1.09D+00 6.42D-01 1.14D+00 1.86D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.74D+00 + CP: 1.61D+00 + E= -5223.26025678057 Delta-E= -0.000000000091 Rises=F Damp=F + DIIS: error= 7.23D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.26025678057 IErMin=12 ErrMin= 7.23D-08 + ErrMax= 7.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-12 BMatP= 1.26D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.215D-03-0.806D-02 0.560D-03 0.180D-01 0.644D-01 0.153D+00 + Coeff-Com: 0.787D-02-0.285D+00-0.176D+00 0.645D-01 0.483D+00 0.677D+00 + Coeff: 0.215D-03-0.806D-02 0.560D-03 0.180D-01 0.644D-01 0.153D+00 + Coeff: 0.787D-02-0.285D+00-0.176D+00 0.645D-01 0.483D+00 0.677D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.82D-09 MaxDP=1.15D-06 DE=-9.09D-11 OVMax= 4.46D-06 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 4.27D-09 CP: 1.00D+00 1.09D+00 6.42D-01 1.15D+00 1.87D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.80D+00 + CP: 1.90D+00 1.33D+00 + E= -5223.26025678055 Delta-E= 0.000000000022 Rises=F Damp=F + DIIS: error= 6.02D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=12 EnMin= -5223.26025678057 IErMin=13 ErrMin= 6.02D-08 + ErrMax= 6.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-12 BMatP= 4.79D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.523D-04 0.103D-02-0.172D-02-0.969D-02-0.287D-01-0.406D-01 + Coeff-Com: 0.671D-01 0.119D+00-0.370D-01-0.252D+00-0.241D+00 0.384D+00 + Coeff-Com: 0.104D+01 + Coeff: 0.523D-04 0.103D-02-0.172D-02-0.969D-02-0.287D-01-0.406D-01 + Coeff: 0.671D-01 0.119D+00-0.370D-01-0.252D+00-0.241D+00 0.384D+00 + Coeff: 0.104D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.66D-09 MaxDP=1.06D-06 DE= 2.18D-11 OVMax= 4.95D-06 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 3.51D-09 CP: 1.00D+00 1.09D+00 6.44D-01 1.14D+00 1.89D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.86D+00 + CP: 2.15D+00 1.93D+00 1.80D+00 + E= -5223.26025678062 Delta-E= -0.000000000076 Rises=F Damp=F + DIIS: error= 4.42D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.26025678062 IErMin=14 ErrMin= 4.42D-08 + ErrMax= 4.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 2.41D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.114D-03 0.597D-02-0.188D-02-0.167D-01-0.592D-01-0.120D+00 + Coeff-Com: 0.425D-01 0.256D+00 0.790D-01-0.223D+00-0.470D+00-0.127D+00 + Coeff-Com: 0.756D+00 0.879D+00 + Coeff: -0.114D-03 0.597D-02-0.188D-02-0.167D-01-0.592D-01-0.120D+00 + Coeff: 0.425D-01 0.256D+00 0.790D-01-0.223D+00-0.470D+00-0.127D+00 + Coeff: 0.756D+00 0.879D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.44D-09 MaxDP=9.27D-07 DE=-7.64D-11 OVMax= 4.38D-06 + + SCF Done: E(UPBE1PBE) = -5223.26025678 A.U. after 14 cycles + NFock= 14 Conv=0.84D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + = 0.00000000000 + KE= 5.024883661965D+03 PE=-1.955545663091D+04 EE= 5.701090230660D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7794, after 0.7504 + Leave Link 502 at Tue Dec 19 08:12:11 2023, MaxMem= 4718592000 cpu: 2803.4 elap: 78.8 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24501 LenP2D= 63773. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 08:12:12 2023, MaxMem= 4718592000 cpu: 29.3 elap: 0.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 08:12:12 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 08:12:27 2023, MaxMem= 4718592000 cpu: 529.0 elap: 15.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 8.97419457D-01-2.58185339D+00 2.07562673D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000052657 0.000029891 -0.000030823 + 2 6 -0.000065687 0.000023877 -0.000029129 + 3 6 -0.000018632 -0.000048809 0.000044362 + 4 6 0.000049243 0.000037524 -0.000025468 + 5 6 -0.000052511 0.000007778 -0.000015697 + 6 6 -0.000036360 -0.000050511 0.000048524 + 7 1 0.000005769 -0.000010011 0.000010638 + 8 1 0.000003399 0.000001255 0.000000890 + 9 6 0.000002701 0.000004860 0.000020717 + 10 1 -0.000002830 -0.000000324 -0.000002366 + 11 1 -0.000000273 -0.000003550 -0.000005904 + 12 1 -0.000006378 -0.000003741 -0.000007750 + 13 1 0.000016905 0.000009671 -0.000003757 + 14 1 0.000048965 0.000010154 -0.000010394 + 15 53 0.000008393 -0.000001944 0.000006454 + 16 35 0.000009314 -0.000010414 0.000008380 + 17 28 -0.000026530 0.000041323 0.000006197 + 18 7 0.000033040 -0.000028387 -0.000001655 + 19 6 -0.000019665 0.000017264 -0.000012834 + 20 6 -0.000006352 -0.000014489 0.000009391 + 21 6 0.000017400 -0.000001742 -0.000002983 + 22 6 -0.000004886 0.000010559 -0.000002639 + 23 6 -0.000004455 -0.000006258 -0.000001254 + 24 6 -0.000008257 -0.000000415 0.000006181 + 25 6 0.000005880 -0.000001564 -0.000001401 + 26 6 -0.000004110 0.000005968 -0.000005113 + 27 6 -0.000005782 0.000000882 0.000004979 + 28 6 0.000014328 0.000002524 0.000001247 + 29 7 -0.000002535 -0.000020147 -0.000005590 + 30 6 0.000004267 -0.000001923 0.000002799 + 31 1 -0.000000745 0.000000351 -0.000001111 + 32 1 -0.000003778 -0.000001124 0.000000956 + 33 1 0.000000274 -0.000002023 -0.000002473 + 34 1 -0.000000884 0.000002339 0.000001867 + 35 1 0.000000478 -0.000000331 0.000000382 + 36 1 0.000000471 0.000000626 -0.000000742 + 37 6 0.000004386 0.000001687 0.000001373 + 38 1 -0.000001313 -0.000002989 0.000001106 + 39 1 -0.000001097 -0.000001179 -0.000002573 + 40 1 -0.000001522 -0.000000014 -0.000003642 + 41 1 -0.000001059 0.000002252 0.000000239 + 42 1 -0.000002960 -0.000000190 -0.000000169 + 43 1 0.000000732 0.000001295 -0.000001215 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000065687 RMS 0.000017663 + Leave Link 716 at Tue Dec 19 08:12:27 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000050567 RMS 0.000007991 + Search for a local minimum. + Step number 20 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 9 10 11 + 12 13 14 15 16 + 17 18 19 20 + DE= -3.24D-08 DEPred=-5.99D-08 R= 5.41D-01 + Trust test= 5.41D-01 RLast= 3.89D-03 DXMaxT set to 4.93D-01 + ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 0 + Eigenvalues --- 0.00050 0.00142 0.00318 0.00859 0.00912 + Eigenvalues --- 0.01268 0.01579 0.01674 0.01751 0.01802 + Eigenvalues --- 0.01894 0.01967 0.02028 0.02063 0.02073 + Eigenvalues --- 0.02083 0.02107 0.02125 0.02144 0.02165 + Eigenvalues --- 0.02171 0.02189 0.02192 0.02200 0.02206 + Eigenvalues --- 0.02208 0.02222 0.02224 0.02304 0.02311 + Eigenvalues --- 0.02654 0.03088 0.03656 0.05124 0.06883 + Eigenvalues --- 0.07144 0.07187 0.07212 0.07492 0.07518 + Eigenvalues --- 0.07678 0.09920 0.11639 0.12321 0.13905 + Eigenvalues --- 0.14060 0.14794 0.15737 0.15910 0.15990 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 + Eigenvalues --- 0.16008 0.16020 0.16027 0.16044 0.16095 + Eigenvalues --- 0.16382 0.17706 0.19900 0.21286 0.22025 + Eigenvalues --- 0.22125 0.22130 0.23103 0.23520 0.23705 + Eigenvalues --- 0.24401 0.24859 0.24892 0.24951 0.25019 + Eigenvalues --- 0.25332 0.26921 0.32441 0.33255 0.33268 + Eigenvalues --- 0.33321 0.33368 0.33456 0.33537 0.33543 + Eigenvalues --- 0.33670 0.33727 0.33852 0.33880 0.33973 + Eigenvalues --- 0.34209 0.34564 0.34567 0.34686 0.34737 + Eigenvalues --- 0.34811 0.34927 0.35344 0.35643 0.40151 + Eigenvalues --- 0.41539 0.42008 0.42176 0.42385 0.43630 + Eigenvalues --- 0.44239 0.45404 0.46121 0.46191 0.46335 + Eigenvalues --- 0.47047 0.47147 0.49544 0.50780 0.52842 + Eigenvalues --- 0.53886 0.55199 0.59586 + RFO step: Lambda=-9.58402291D-08 EMin= 5.00094568D-04 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00049243 RMS(Int)= 0.00000011 + Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 + ITry= 1 IFail=0 DXMaxC= 2.23D-03 DCOld= 1.00D+10 DXMaxT= 4.93D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63872 -0.00005 0.00000 -0.00002 -0.00002 2.63869 + R2 2.63211 0.00003 0.00000 0.00001 0.00001 2.63212 + R3 3.94033 -0.00001 0.00000 -0.00003 -0.00003 3.94030 + R4 7.03347 0.00001 0.00000 0.00076 0.00076 7.03424 + R5 2.62917 0.00003 0.00000 0.00001 0.00001 2.62918 + R6 2.06260 -0.00001 0.00000 -0.00002 -0.00002 2.06258 + R7 2.64851 -0.00005 0.00000 -0.00004 -0.00004 2.64847 + R8 2.06670 0.00000 0.00000 0.00000 0.00000 2.06671 + R9 2.64027 0.00001 0.00000 -0.00001 -0.00001 2.64026 + R10 2.83509 -0.00000 0.00000 -0.00000 -0.00000 2.83509 + R11 2.63723 -0.00004 0.00000 -0.00002 -0.00002 2.63721 + R12 2.06535 -0.00002 0.00000 -0.00003 -0.00003 2.06532 + R13 2.06150 -0.00005 0.00000 -0.00008 -0.00008 2.06143 + R14 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07585 + R15 2.08303 0.00001 0.00000 0.00001 0.00001 2.08304 + R16 2.08083 -0.00001 0.00000 -0.00002 -0.00002 2.08081 + R17 8.90450 0.00000 0.00000 0.00158 0.00158 8.90609 + R18 4.33575 0.00001 0.00000 -0.00005 -0.00005 4.33569 + R19 3.73895 -0.00002 0.00000 -0.00002 -0.00002 3.73892 + R20 3.74372 0.00000 0.00000 0.00017 0.00017 3.74389 + R21 2.53815 0.00002 0.00000 -0.00000 -0.00000 2.53815 + R22 2.54516 -0.00001 0.00000 -0.00001 -0.00001 2.54515 + R23 2.64114 -0.00001 0.00000 -0.00001 -0.00001 2.64113 + R24 2.81834 0.00000 0.00000 0.00001 0.00001 2.81835 + R25 2.62665 0.00001 0.00000 0.00001 0.00001 2.62666 + R26 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 + R27 2.62638 -0.00001 0.00000 -0.00000 -0.00000 2.62638 + R28 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 + R29 2.63415 0.00000 0.00000 -0.00000 -0.00000 2.63415 + R30 2.05902 0.00000 0.00000 0.00000 0.00000 2.05902 + R31 2.79061 -0.00001 0.00000 -0.00001 -0.00001 2.79060 + R32 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 + R33 2.54326 -0.00000 0.00000 -0.00001 -0.00001 2.54325 + R34 2.62516 -0.00001 0.00000 -0.00001 -0.00001 2.62515 + R35 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 + R36 2.62880 0.00000 0.00000 -0.00000 -0.00000 2.62879 + R37 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 + R38 2.64029 -0.00000 0.00000 0.00000 0.00000 2.64030 + R39 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 + R40 2.53843 0.00001 0.00000 0.00001 0.00001 2.53844 + R41 2.81847 -0.00000 0.00000 -0.00001 -0.00001 2.81845 + R42 2.07954 0.00000 0.00000 0.00001 0.00001 2.07955 + R43 2.08125 0.00000 0.00000 0.00000 0.00000 2.08126 + R44 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 + R45 2.07915 -0.00000 0.00000 0.00000 0.00000 2.07915 + R46 2.08126 0.00000 0.00000 -0.00001 -0.00001 2.08125 + R47 2.07372 -0.00000 0.00000 -0.00000 -0.00000 2.07372 + A1 2.10247 0.00000 0.00000 -0.00001 -0.00001 2.10246 + A2 2.08821 -0.00000 0.00000 -0.00004 -0.00004 2.08817 + A3 1.89578 -0.00000 0.00000 -0.00021 -0.00021 1.89557 + A4 2.09249 0.00000 0.00000 0.00005 0.00005 2.09253 + A5 0.96479 0.00000 0.00000 -0.00009 -0.00009 0.96470 + A6 2.08277 -0.00001 0.00000 -0.00002 -0.00002 2.08275 + A7 2.10181 0.00001 0.00000 0.00003 0.00003 2.10184 + A8 2.09858 -0.00001 0.00000 -0.00001 -0.00001 2.09857 + A9 2.11918 0.00001 0.00000 0.00003 0.00003 2.11921 + A10 2.07744 -0.00001 0.00000 0.00002 0.00002 2.07746 + A11 2.08655 -0.00001 0.00000 -0.00005 -0.00005 2.08650 + A12 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 + A13 2.10492 0.00002 0.00000 0.00001 0.00001 2.10493 + A14 2.11870 -0.00001 0.00000 -0.00001 -0.00001 2.11868 + A15 2.12007 0.00000 0.00000 -0.00001 -0.00001 2.12005 + A16 2.09979 -0.00001 0.00000 0.00002 0.00002 2.09981 + A17 2.06321 0.00001 0.00000 -0.00000 -0.00000 2.06321 + A18 2.08166 -0.00000 0.00000 0.00002 0.00002 2.08168 + A19 2.11667 -0.00001 0.00000 -0.00004 -0.00004 2.11663 + A20 2.08485 0.00001 0.00000 0.00002 0.00002 2.08487 + A21 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 + A22 1.93590 -0.00001 0.00000 -0.00006 -0.00006 1.93584 + A23 1.94285 -0.00000 0.00000 0.00002 0.00002 1.94288 + A24 1.87763 0.00000 0.00000 -0.00003 -0.00003 1.87761 + A25 1.88919 0.00001 0.00000 0.00004 0.00004 1.88923 + A26 1.86797 0.00000 0.00000 0.00002 0.00002 1.86799 + A27 1.92778 0.00001 0.00000 0.00015 0.00015 1.92793 + A28 1.23735 -0.00001 0.00000 -0.00045 -0.00045 1.23690 + A29 1.32130 -0.00000 0.00000 -0.00001 -0.00001 1.32129 + A30 1.97898 0.00001 0.00000 0.00039 0.00039 1.97937 + A31 0.89221 -0.00001 0.00000 -0.00035 -0.00035 0.89186 + A32 1.56185 -0.00000 0.00000 -0.00007 -0.00007 1.56178 + A33 2.42811 0.00001 0.00000 0.00062 0.00062 2.42873 + A34 2.42237 -0.00002 0.00000 -0.00059 -0.00059 2.42177 + A35 1.43142 0.00000 0.00000 -0.00005 -0.00005 1.43137 + A36 2.18821 -0.00000 0.00000 -0.00008 -0.00008 2.18813 + A37 1.99331 0.00000 0.00000 0.00007 0.00007 1.99338 + A38 2.10150 -0.00000 0.00000 0.00001 0.00001 2.10151 + A39 2.10300 -0.00000 0.00000 -0.00000 -0.00000 2.10300 + A40 2.04641 0.00000 0.00000 -0.00001 -0.00001 2.04639 + A41 2.13371 0.00000 0.00000 0.00002 0.00002 2.13373 + A42 2.08867 0.00000 0.00000 -0.00001 -0.00001 2.08866 + A43 2.08344 0.00000 0.00000 0.00001 0.00001 2.08345 + A44 2.11104 -0.00000 0.00000 -0.00000 -0.00000 2.11103 + A45 2.07916 0.00000 0.00000 0.00001 0.00001 2.07917 + A46 2.10384 -0.00000 0.00000 -0.00001 -0.00001 2.10383 + A47 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 + A48 2.07058 -0.00000 0.00000 -0.00001 -0.00001 2.07057 + A49 2.10420 0.00000 0.00000 0.00000 0.00000 2.10420 + A50 2.10835 0.00000 0.00000 0.00000 0.00000 2.10836 + A51 2.12327 0.00000 0.00000 -0.00000 -0.00000 2.12327 + A52 2.00007 -0.00000 0.00000 -0.00001 -0.00001 2.00006 + A53 2.15955 -0.00000 0.00000 0.00001 0.00001 2.15956 + A54 2.16072 -0.00001 0.00000 -0.00002 -0.00002 2.16070 + A55 1.99962 0.00000 0.00000 -0.00000 -0.00000 1.99962 + A56 2.12267 0.00000 0.00000 0.00002 0.00002 2.12269 + A57 2.07053 0.00000 0.00000 -0.00001 -0.00001 2.07052 + A58 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 + A59 2.10515 0.00000 0.00000 0.00001 0.00001 2.10517 + A60 2.07955 -0.00000 0.00000 -0.00000 -0.00000 2.07954 + A61 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 + A62 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 + A63 2.08770 0.00000 0.00000 0.00001 0.00001 2.08771 + A64 2.11087 -0.00000 0.00000 -0.00001 -0.00001 2.11086 + A65 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08461 + A66 2.10333 0.00000 0.00000 -0.00001 -0.00001 2.10332 + A67 2.13453 -0.00000 0.00000 -0.00002 -0.00002 2.13451 + A68 2.04513 -0.00000 0.00000 0.00003 0.00003 2.04516 + A69 1.98980 -0.00001 0.00000 0.00001 0.00001 1.98980 + A70 2.18708 0.00001 0.00000 0.00000 0.00000 2.18709 + A71 2.10227 -0.00001 0.00000 -0.00001 -0.00001 2.10226 + A72 1.93294 0.00000 0.00000 0.00002 0.00002 1.93296 + A73 1.91974 -0.00000 0.00000 -0.00002 -0.00002 1.91972 + A74 1.94595 -0.00000 0.00000 -0.00000 -0.00000 1.94595 + A75 1.84792 -0.00000 0.00000 0.00003 0.00003 1.84795 + A76 1.91168 0.00000 0.00000 -0.00001 -0.00001 1.91167 + A77 1.90287 -0.00000 0.00000 -0.00002 -0.00002 1.90285 + A78 1.93015 -0.00000 0.00000 -0.00002 -0.00002 1.93013 + A79 1.91973 0.00000 0.00000 0.00005 0.00005 1.91977 + A80 1.94813 -0.00000 0.00000 -0.00002 -0.00002 1.94811 + A81 1.84493 -0.00000 0.00000 -0.00007 -0.00007 1.84486 + A82 1.91735 0.00000 0.00000 -0.00001 -0.00001 1.91735 + A83 1.90055 0.00000 0.00000 0.00007 0.00007 1.90062 + D1 0.02567 0.00000 0.00000 -0.00002 -0.00002 0.02565 + D2 -3.12377 0.00000 0.00000 0.00005 0.00005 -3.12372 + D3 -3.10929 -0.00000 0.00000 -0.00002 -0.00002 -3.10931 + D4 0.02445 -0.00000 0.00000 0.00005 0.00005 0.02450 + D5 1.07387 0.00000 0.00000 -0.00022 -0.00022 1.07364 + D6 -2.07558 0.00000 0.00000 -0.00015 -0.00015 -2.07573 + D7 -0.03284 -0.00000 0.00000 0.00007 0.00007 -0.03277 + D8 3.11291 -0.00000 0.00000 -0.00003 -0.00003 3.11288 + D9 3.10210 0.00000 0.00000 0.00007 0.00007 3.10217 + D10 -0.03533 0.00000 0.00000 -0.00003 -0.00003 -0.03536 + D11 -1.64673 0.00000 0.00000 0.00040 0.00040 -1.64634 + D12 1.49902 0.00000 0.00000 0.00030 0.00030 1.49932 + D13 -2.25611 0.00001 0.00000 0.00061 0.00061 -2.25550 + D14 1.64552 0.00000 0.00000 0.00004 0.00004 1.64556 + D15 0.13823 -0.00000 0.00000 -0.00002 -0.00002 0.13821 + D16 -0.25474 0.00001 0.00000 0.00073 0.00073 -0.25401 + D17 -2.63629 0.00000 0.00000 0.00015 0.00015 -2.63614 + D18 2.13960 -0.00000 0.00000 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Displacement 0.000492 0.001200 YES + Predicted change in Energy=-4.792242D-08 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 08:12:27 2023, MaxMem= 4718592000 cpu: 17.6 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.433831 -0.940463 -2.189472 + 2 6 0 0.939131 -0.720267 -2.316934 + 3 6 0 1.824770 -1.484001 -1.563224 + 4 6 0 1.369078 -2.475305 -0.683515 + 5 6 0 -0.010585 -2.654238 -0.554761 + 6 6 0 -0.916184 -1.893023 -1.295034 + 7 1 0 1.315736 0.037926 -3.005859 + 8 1 0 2.899094 -1.307749 -1.667350 + 9 6 0 2.341828 -3.322818 0.082169 + 10 1 0 1.840644 -3.899592 0.871363 + 11 1 0 2.848053 -4.040342 -0.584134 + 12 1 0 3.126588 -2.708144 0.549917 + 13 1 0 -0.408022 -3.391359 0.147502 + 14 1 0 -1.986792 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3.377223 + 18 N 3.597669 4.242845 4.900397 5.028505 4.458221 + 19 C 4.254998 5.112248 5.964597 6.114521 5.380678 + 20 C 4.881143 5.601556 6.626273 7.021789 6.422865 + 21 C 4.902913 5.292329 6.329289 6.963883 6.632303 + 22 C 4.302581 4.408538 5.284480 5.980296 5.861787 + 23 C 3.605136 3.817136 4.481214 4.926787 4.723616 + 24 C 3.655860 3.456297 3.679486 4.088957 4.221069 + 25 C 4.324733 3.672127 3.736722 4.444574 4.963023 + 26 C 4.993638 4.141908 3.722223 4.284016 5.085038 + 27 C 5.073900 4.388744 3.662996 3.751749 4.512766 + 28 C 4.497517 4.193416 3.609068 3.347299 3.697275 + 29 N 3.760191 3.733254 3.611508 3.538263 3.532822 + 30 C 4.864783 5.954731 6.726187 6.610418 5.616552 + 31 H 5.676264 6.497880 7.583703 7.955291 7.262278 + 32 H 5.713561 6.016225 7.115762 7.867174 7.598064 + 33 H 4.767590 4.562550 5.371900 6.247347 6.358795 + 34 H 4.705314 3.997336 4.301937 5.224058 5.748516 + 35 H 5.776834 4.753641 4.282331 4.981129 5.941095 + 36 H 5.905186 5.142800 4.197197 4.143288 5.044549 + 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7.707499 + 39 H 3.896705 6.095653 7.275532 7.278823 7.217264 + 40 H 5.537719 7.174571 8.603336 8.869639 8.852990 + 41 H 3.867281 5.767829 4.694465 3.131707 2.666296 + 42 H 5.262548 6.752951 5.770734 4.587713 4.203716 + 43 H 5.327775 6.439499 4.860145 3.353342 3.022568 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.771555 0.000000 + 13 H 3.399778 3.622456 0.000000 + 14 H 5.257956 5.432576 2.448704 0.000000 + 15 I 6.827640 6.886790 5.169809 3.123851 0.000000 + 16 Br 6.480538 6.036216 3.332459 3.414299 6.005626 + 17 Ni 6.035142 5.241100 3.520773 3.138051 4.712898 + 18 N 7.139142 6.350140 4.956632 3.729946 3.796693 + 19 C 8.255841 7.603462 5.826042 4.150184 3.799541 + 20 C 9.171152 8.513382 6.998309 5.182909 3.946520 + 21 C 9.054809 8.296508 7.358173 5.739525 4.068327 + 22 C 7.996390 7.110307 6.646579 5.410290 4.044685 + 23 C 6.973689 6.042948 5.417050 4.431623 3.906912 + 24 C 5.949867 4.799317 4.918521 4.626614 4.637133 + 25 C 6.011813 4.745539 5.755536 5.689422 5.342826 + 26 C 5.424441 3.943176 5.784602 6.274633 6.359410 + 27 C 4.723460 3.066328 5.000388 5.944333 6.710233 + 28 C 4.684119 3.208182 4.035740 4.928526 6.127871 + 29 N 5.325903 4.123737 3.999679 4.187654 5.095891 + 30 C 8.691878 8.185002 5.819001 4.057821 4.408112 + 31 H 10.110128 9.530122 7.788306 5.801952 4.453346 + 32 H 9.923685 9.183094 8.368862 6.683365 4.649183 + 33 H 8.128695 7.176765 7.219587 6.169586 4.613770 + 34 H 6.782125 5.623357 6.621823 6.286988 5.379393 + 35 H 5.828559 4.373784 6.671551 7.222119 7.095104 + 36 H 4.610116 2.849784 5.414159 6.701775 7.657235 + 37 C 4.595412 3.232521 3.676191 5.098575 6.961448 + 38 H 8.794301 8.167358 5.842402 4.464943 5.322542 + 39 H 8.076845 7.768394 5.069261 3.153677 3.931621 + 40 H 9.706534 9.250226 6.806643 4.883637 4.859211 + 41 H 4.196433 3.210398 2.676315 4.265932 6.492226 + 42 H 5.664822 4.321390 4.384147 5.593162 7.489984 + 43 H 4.336167 2.868066 4.160563 5.908615 7.791410 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.294351 0.000000 + 18 N 4.005859 1.978553 0.000000 + 19 C 4.512634 2.965687 1.343131 0.000000 + 20 C 5.909325 4.261957 2.379593 1.397626 0.000000 + 21 C 6.708035 4.740136 2.767781 2.410123 1.389970 + 22 C 6.350116 4.158961 2.393215 2.758332 2.396718 + 23 C 5.061050 2.813254 1.346833 2.334350 2.734455 + 24 C 5.055307 2.811750 2.377020 3.637470 4.207279 + 25 C 6.336186 4.155452 3.686923 4.854441 5.168835 + 26 C 6.687739 4.735998 4.765981 6.028783 6.485076 + 27 C 5.890849 4.260357 4.864261 6.200882 6.923625 + 28 C 4.503273 2.967488 3.936732 5.269244 6.197299 + 29 N 4.003110 1.981179 2.598119 3.935708 4.860797 + 30 C 3.921488 3.184351 2.421290 1.491406 2.530304 + 31 H 6.512675 5.119676 3.358456 2.154018 1.091095 + 32 H 7.786370 5.831402 3.859756 3.405230 2.160319 + 33 H 7.223766 4.968266 3.377088 3.847671 3.391087 + 34 H 7.208451 4.963052 4.102636 5.081856 5.099251 + 35 H 7.762196 5.826350 5.765873 6.986827 7.319778 + 36 H 6.493003 5.119213 5.908580 7.249487 8.007249 + 37 C 3.923480 3.189984 4.729558 5.974412 7.094183 + 38 H 3.396609 2.952429 2.698842 2.144352 3.286300 + 39 H 3.460401 3.073902 2.741283 2.135515 3.226379 + 40 H 4.859798 4.280199 3.345886 2.151261 2.645449 + 41 H 3.148321 2.845632 4.608861 5.766359 6.981001 + 42 H 3.745862 3.199538 4.772067 5.928339 7.081137 + 43 H 4.829983 4.273647 5.776520 7.043916 8.130583 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389821 0.000000 + 23 C 2.394050 1.393930 0.000000 + 24 C 3.779511 2.531798 1.476721 0.000000 + 25 C 4.413880 3.027908 2.533379 1.394855 0.000000 + 26 C 5.793844 4.411606 3.780121 2.394250 1.389170 + 27 C 6.482821 5.165498 4.207803 2.735176 2.397394 + 28 C 6.024008 4.849797 3.636559 2.334107 2.758272 + 29 N 4.762246 3.683236 2.375860 1.345829 2.392770 + 30 C 3.794492 4.248463 3.676642 4.786654 6.107522 + 31 H 2.163929 3.395009 3.825065 5.296496 6.249590 + 32 H 1.091979 2.157977 3.391112 4.682080 5.103445 + 33 H 2.158421 1.089587 2.164632 2.787435 2.742806 + 34 H 4.099554 2.745130 2.788936 2.164975 1.089624 + 35 H 6.489901 5.102247 4.683343 3.391662 2.157606 + 36 H 7.570339 6.245603 5.297077 3.825986 3.395586 + 37 C 7.149190 6.099669 4.783086 3.675311 4.248377 + 38 H 4.456770 4.747154 3.994505 4.905878 6.268296 + 39 H 4.395939 4.713459 4.005823 4.958811 6.290151 + 40 H 4.030231 4.788523 4.481863 5.719494 6.987083 + 41 H 7.190873 6.254321 4.886336 3.975153 4.742047 + 42 H 7.233654 6.279162 4.964041 4.017915 4.713775 + 43 H 8.105244 6.982753 5.717701 4.482139 4.791979 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391098 0.000000 + 28 C 2.410051 1.397186 0.000000 + 29 N 2.767152 2.379558 1.343283 0.000000 + 30 C 7.159317 7.104297 5.980397 4.732834 0.000000 + 31 H 7.573409 8.007448 7.245363 5.904575 2.746414 + 32 H 6.488241 7.315543 6.980444 5.761257 4.686611 + 33 H 4.094332 5.093903 5.076795 4.099432 5.337280 + 34 H 2.158448 3.392217 3.847628 3.376257 6.462633 + 35 H 1.092163 2.161194 3.405206 3.859292 8.177928 + 36 H 2.165038 1.091330 2.154533 3.359106 8.087205 + 37 C 3.795244 2.530515 1.491462 2.420558 6.360631 + 38 H 7.198533 6.986794 5.777509 4.630339 1.100449 + 39 H 7.258800 7.109214 5.940764 4.765459 1.101354 + 40 H 8.111121 8.137050 7.048054 5.779307 1.097382 + 41 H 4.467892 3.305971 2.142214 2.671380 5.968448 + 42 H 4.381538 3.202734 2.135597 2.764535 6.205025 + 43 H 4.036577 2.651613 2.152824 3.344634 7.451312 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506052 0.000000 + 33 H 4.307540 2.495303 0.000000 + 34 H 6.131345 4.586641 2.097211 0.000000 + 35 H 8.395820 7.062087 4.581776 2.495763 0.000000 + 36 H 9.088740 8.390265 6.124860 4.308627 2.506798 + 37 C 8.075369 8.165974 6.455663 5.337201 4.687744 + 38 H 3.560097 5.387260 5.811641 6.745013 8.249152 + 39 H 3.478017 5.308837 5.774693 6.716345 8.290877 + 40 H 2.400795 4.735692 5.865160 7.230627 9.100317 + 41 H 7.907862 8.243660 6.731170 5.805239 5.404728 + 42 H 8.013912 8.259096 6.708320 5.775886 5.288769 + 43 H 9.130192 9.093264 7.227521 5.868980 4.743448 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.748165 0.000000 + 38 H 7.909517 5.972762 0.000000 + 39 H 8.051428 6.212084 1.757046 0.000000 + 40 H 9.137889 7.450606 1.795180 1.790308 0.000000 + 41 H 3.596979 1.100239 5.622866 5.650272 7.059774 + 42 H 3.439528 1.101351 5.647464 6.183159 7.262211 + 43 H 2.411416 1.097367 7.063359 7.270535 8.543061 + 41 42 43 + 41 H 0.000000 + 42 H 1.754827 0.000000 + 43 H 1.798587 1.788871 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 8.81D-04 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.914925 -1.209047 -1.445085 + 2 6 0 0.540382 -2.482626 -1.012108 + 3 6 0 -0.778435 -2.896218 -1.171443 + 4 6 0 -1.738418 -2.064694 -1.764087 + 5 6 0 -1.342344 -0.785204 -2.161699 + 6 6 0 -0.026689 -0.347639 -2.003111 + 7 1 0 1.275205 -3.150950 -0.559687 + 8 1 0 -1.066239 -3.894907 -0.831047 + 9 6 0 -3.143153 -2.548184 -1.973252 + 10 1 0 -3.816212 -1.725384 -2.250149 + 11 1 0 -3.185116 -3.298394 -2.779781 + 12 1 0 -3.540680 -3.028112 -1.065450 + 13 1 0 -2.068619 -0.092532 -2.594372 + 14 1 0 0.245666 0.659595 -2.321352 + 15 53 0 2.901146 -0.600904 -1.263990 + 16 35 0 -2.029423 2.815023 -0.966531 + 17 28 0 -1.041619 1.317585 0.463844 + 18 7 0 0.697406 1.029919 1.362571 + 19 6 0 1.728647 1.890426 1.354223 + 20 6 0 2.915637 1.581391 2.024232 + 21 6 0 3.035666 0.364843 2.685760 + 22 6 0 1.965754 -0.522089 2.670258 + 23 6 0 0.801025 -0.152120 1.999757 + 24 6 0 -0.417468 -0.985004 1.951950 + 25 6 0 -0.505060 -2.264142 2.501272 + 26 6 0 -1.717991 -2.937574 2.430010 + 27 6 0 -2.804353 -2.314548 1.824363 + 28 6 0 -2.654053 -1.033994 1.286107 + 29 7 0 -1.469908 -0.402826 1.348051 + 30 6 0 1.551274 3.161477 0.594447 + 31 1 0 3.739076 2.297131 2.011916 + 32 1 0 3.959187 0.105797 3.207702 + 33 1 0 2.034434 -1.482019 3.181156 + 34 1 0 0.360348 -2.728077 2.973622 + 35 1 0 -1.817264 -3.941094 2.849431 + 36 1 0 -3.774861 -2.810279 1.766329 + 37 6 0 -3.785258 -0.299157 0.649829 + 38 1 0 0.648158 3.693378 0.929783 + 39 1 0 1.393268 2.942948 -0.473383 + 40 1 0 2.424179 3.818113 0.699866 + 41 1 0 -3.485831 0.096902 -0.332009 + 42 1 0 -4.052234 0.580014 1.257082 + 43 1 0 -4.671097 -0.937446 0.539877 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1761582 0.1330607 0.1184568 + Leave Link 202 at Tue Dec 19 08:12:27 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.3235627494 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0723193950 Hartrees. + Nuclear repulsion after empirical dispersion term = 3606.2512433544 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 08:12:27 2023, MaxMem= 4718592000 cpu: 0.8 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24501 LenP2D= 63775. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 08:12:28 2023, MaxMem= 4718592000 cpu: 20.7 elap: 0.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 08:12:28 2023, MaxMem= 4718592000 cpu: 2.2 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 -0.000092 0.000097 -0.000328 Ang= -0.04 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + Leave Link 401 at Tue Dec 19 08:12:29 2023, MaxMem= 4718592000 cpu: 14.1 elap: 0.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.26025630818 + DIIS: error= 2.49D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.26025630818 IErMin= 1 ErrMin= 2.49D-05 + ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 1.53D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.470 Goal= None Shift= 0.000 + Gap= 0.444 Goal= None Shift= 0.000 + RMSDP=2.01D-06 MaxDP=1.28D-04 OVMax= 1.33D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.01D-06 CP: 1.00D+00 + E= -5223.26025678190 Delta-E= -0.000000473723 Rises=F Damp=F + DIIS: error= 2.53D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.26025678190 IErMin= 2 ErrMin= 2.53D-06 + ErrMax= 2.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-08 BMatP= 1.53D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.362D-01 0.104D+01 + Coeff: -0.362D-01 0.104D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.91D-07 MaxDP=1.69D-05 DE=-4.74D-07 OVMax= 5.98D-05 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.77D-07 CP: 1.00D+00 1.06D+00 + E= -5223.26025677945 Delta-E= 0.000000002448 Rises=F Damp=F + DIIS: error= 5.34D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -5223.26025678190 IErMin= 2 ErrMin= 2.53D-06 + ErrMax= 5.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-08 BMatP= 2.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.364D-01 0.715D+00 0.322D+00 + Coeff: -0.364D-01 0.715D+00 0.322D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.74D-07 MaxDP=2.01D-05 DE= 2.45D-09 OVMax= 7.05D-05 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.75D-07 CP: 1.00D+00 1.07D+00 5.66D-01 + E= -5223.26025679192 Delta-E= -0.000000012466 Rises=F Damp=F + DIIS: error= 3.83D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.26025679192 IErMin= 2 ErrMin= 2.53D-06 + ErrMax= 3.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 2.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.245D-01 0.407D+00 0.286D+00 0.332D+00 + Coeff: -0.245D-01 0.407D+00 0.286D+00 0.332D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.20D-07 MaxDP=9.57D-06 DE=-1.25D-08 OVMax= 3.42D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.04D-07 CP: 1.00D+00 1.08D+00 5.05D-01 7.07D-01 + E= -5223.26025679461 Delta-E= -0.000000002687 Rises=F Damp=F + DIIS: error= 9.66D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.26025679461 IErMin= 5 ErrMin= 9.66D-07 + ErrMax= 9.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-09 BMatP= 2.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.641D-02 0.658D-01 0.112D+00 0.269D+00 0.559D+00 + Coeff: -0.641D-02 0.658D-01 0.112D+00 0.269D+00 0.559D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.91D-08 MaxDP=5.65D-06 DE=-2.69D-09 OVMax= 1.64D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 5.69D-08 CP: 1.00D+00 1.08D+00 5.71D-01 8.04D-01 8.51D-01 + E= -5223.26025679549 Delta-E= -0.000000000884 Rises=F Damp=F + DIIS: error= 6.09D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26025679549 IErMin= 6 ErrMin= 6.09D-07 + ErrMax= 6.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-10 BMatP= 3.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-02-0.363D-01 0.926D-02 0.781D-01 0.293D+00 0.655D+00 + Coeff: 0.101D-02-0.363D-01 0.926D-02 0.781D-01 0.293D+00 0.655D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.12D-08 MaxDP=5.51D-06 DE=-8.84D-10 OVMax= 1.53D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.04D-08 CP: 1.00D+00 1.09D+00 5.88D-01 8.96D-01 1.04D+00 + CP: 1.13D+00 + E= -5223.26025679601 Delta-E= -0.000000000526 Rises=F Damp=F + DIIS: error= 5.37D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26025679601 IErMin= 7 ErrMin= 5.37D-07 + ErrMax= 5.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 4.31D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-02-0.336D-01-0.250D-01-0.308D-01-0.593D-02 0.317D+00 + Coeff-Com: 0.776D+00 + Coeff: 0.216D-02-0.336D-01-0.250D-01-0.308D-01-0.593D-02 0.317D+00 + Coeff: 0.776D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.07D-08 MaxDP=6.28D-06 DE=-5.26D-10 OVMax= 1.66D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.93D-08 CP: 1.00D+00 1.09D+00 6.01D-01 9.64D-01 1.19D+00 + CP: 1.58D+00 1.48D+00 + E= -5223.26025679641 Delta-E= -0.000000000395 Rises=F Damp=F + DIIS: error= 4.56D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.26025679641 IErMin= 8 ErrMin= 4.56D-07 + ErrMax= 4.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 2.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.761D-03 0.107D-01-0.302D-01-0.102D+00-0.303D+00-0.405D+00 + Coeff-Com: 0.596D+00 0.123D+01 + Coeff: 0.761D-03 0.107D-01-0.302D-01-0.102D+00-0.303D+00-0.405D+00 + Coeff: 0.596D+00 0.123D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.96D-08 MaxDP=1.30D-05 DE=-3.95D-10 OVMax= 3.43D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.82D-08 CP: 1.00D+00 1.09D+00 6.23D-01 1.09D+00 1.47D+00 + CP: 2.39D+00 3.00D+00 1.76D+00 + E= -5223.26025679697 Delta-E= -0.000000000560 Rises=F Damp=F + DIIS: error= 3.05D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26025679697 IErMin= 9 ErrMin= 3.05D-07 + ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-11 BMatP= 1.48D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D-02 0.407D-01-0.610D-02-0.673D-01-0.271D+00-0.648D+00 + Coeff-Com: -0.140D+00 0.112D+01 0.973D+00 + Coeff: -0.121D-02 0.407D-01-0.610D-02-0.673D-01-0.271D+00-0.648D+00 + Coeff: -0.140D+00 0.112D+01 0.973D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=9.07D-08 MaxDP=1.52D-05 DE=-5.60D-10 OVMax= 4.04D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.61D-08 CP: 1.00D+00 1.09D+00 6.45D-01 1.22D+00 1.79D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 1.53D+00 + E= -5223.26025679739 Delta-E= -0.000000000417 Rises=F Damp=F + DIIS: error= 1.85D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26025679739 IErMin=10 ErrMin= 1.85D-07 + ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 9.56D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.949D-03 0.176D-01 0.760D-02 0.776D-02-0.236D-01-0.178D+00 + Coeff-Com: -0.303D+00 0.976D-01 0.522D+00 0.853D+00 + Coeff: -0.949D-03 0.176D-01 0.760D-02 0.776D-02-0.236D-01-0.178D+00 + Coeff: -0.303D+00 0.976D-01 0.522D+00 0.853D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.29D-08 MaxDP=7.29D-06 DE=-4.17D-10 OVMax= 2.01D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.86D-08 CP: 1.00D+00 1.09D+00 6.52D-01 1.27D+00 1.92D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 2.32D+00 1.57D+00 + E= -5223.26025679750 Delta-E= -0.000000000118 Rises=F Damp=F + DIIS: error= 1.21D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26025679750 IErMin=11 ErrMin= 1.21D-07 + ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 3.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.878D-04-0.671D-02 0.687D-02 0.362D-01 0.104D+00 0.186D+00 + Coeff-Com: -0.128D+00-0.441D+00-0.113D+00 0.534D+00 0.822D+00 + Coeff: -0.878D-04-0.671D-02 0.687D-02 0.362D-01 0.104D+00 0.186D+00 + Coeff: -0.128D+00-0.441D+00-0.113D+00 0.534D+00 0.822D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.46D-08 MaxDP=3.96D-06 DE=-1.18D-10 OVMax= 1.18D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 9.42D-09 CP: 1.00D+00 1.09D+00 6.55D-01 1.28D+00 1.98D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 2.84D+00 1.89D+00 + CP: 1.43D+00 + E= -5223.26025679753 Delta-E= -0.000000000027 Rises=F Damp=F + DIIS: error= 7.91D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.26025679753 IErMin=12 ErrMin= 7.91D-08 + ErrMax= 7.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-12 BMatP= 1.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.237D-03-0.103D-01 0.163D-02 0.241D-01 0.753D-01 0.185D+00 + Coeff-Com: 0.118D-01-0.328D+00-0.249D+00 0.791D-01 0.549D+00 0.661D+00 + Coeff: 0.237D-03-0.103D-01 0.163D-02 0.241D-01 0.753D-01 0.185D+00 + Coeff: 0.118D-01-0.328D+00-0.249D+00 0.791D-01 0.549D+00 0.661D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.20D-08 MaxDP=1.70D-06 DE=-2.73D-11 OVMax= 5.77D-06 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 5.46D-09 CP: 1.00D+00 1.09D+00 6.56D-01 1.29D+00 2.00D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.01D+00 + CP: 1.69D+00 1.39D+00 + E= -5223.26025679759 Delta-E= -0.000000000060 Rises=F Damp=F + DIIS: error= 6.08D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.26025679759 IErMin=13 ErrMin= 6.08D-08 + ErrMax= 6.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-12 BMatP= 7.51D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.951D-04-0.420D-03-0.208D-02-0.595D-02-0.174D-01-0.146D-01 + Coeff-Com: 0.598D-01 0.696D-01-0.412D-01-0.209D+00-0.166D+00 0.241D+00 + Coeff-Com: 0.109D+01 + Coeff: 0.951D-04-0.420D-03-0.208D-02-0.595D-02-0.174D-01-0.146D-01 + Coeff: 0.598D-01 0.696D-01-0.412D-01-0.209D+00-0.166D+00 0.241D+00 + Coeff: 0.109D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.04D-08 MaxDP=1.20D-06 DE=-6.00D-11 OVMax= 5.11D-06 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 4.31D-09 CP: 1.00D+00 1.09D+00 6.57D-01 1.29D+00 2.01D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.10D+00 + CP: 1.86D+00 1.95D+00 1.97D+00 + E= -5223.26025679756 Delta-E= 0.000000000029 Rises=F Damp=F + DIIS: error= 4.52D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=13 EnMin= -5223.26025679759 IErMin=14 ErrMin= 4.52D-08 + ErrMax= 4.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 2.36D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.939D-04 0.601D-02-0.243D-02-0.168D-01-0.547D-01-0.114D+00 + Coeff-Com: 0.327D-01 0.234D+00 0.112D+00-0.191D+00-0.427D+00-0.204D+00 + Coeff-Com: 0.759D+00 0.868D+00 + Coeff: -0.939D-04 0.601D-02-0.243D-02-0.168D-01-0.547D-01-0.114D+00 + Coeff: 0.327D-01 0.234D+00 0.112D+00-0.191D+00-0.427D+00-0.204D+00 + Coeff: 0.759D+00 0.868D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=8.44D-09 MaxDP=8.57D-07 DE= 2.91D-11 OVMax= 4.25D-06 + + SCF Done: E(UPBE1PBE) = -5223.26025680 A.U. after 14 cycles + NFock= 14 Conv=0.84D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + = 0.00000000000 + KE= 5.024883878309D+03 PE=-1.955551401938D+04 EE= 5.701118640923D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7794, after 0.7504 + Leave Link 502 at Tue Dec 19 08:13:45 2023, MaxMem= 4718592000 cpu: 2725.1 elap: 76.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24501 LenP2D= 63775. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 08:13:46 2023, MaxMem= 4718592000 cpu: 28.6 elap: 0.8 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 08:13:46 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 08:14:01 2023, MaxMem= 4718592000 cpu: 528.5 elap: 14.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 8.99524587D-01-2.58120722D+00 2.07497148D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000052511 0.000022322 -0.000029804 + 2 6 -0.000056512 0.000018379 -0.000018668 + 3 6 -0.000004372 -0.000040286 0.000040089 + 4 6 0.000050777 0.000026588 -0.000023382 + 5 6 -0.000057859 0.000012513 -0.000017749 + 6 6 -0.000016420 -0.000033578 0.000042793 + 7 1 0.000006825 -0.000007201 0.000004414 + 8 1 0.000002031 0.000003384 -0.000003000 + 9 6 0.000000028 -0.000002677 0.000012415 + 10 1 -0.000001154 0.000000854 -0.000002766 + 11 1 0.000000154 -0.000001318 -0.000001867 + 12 1 -0.000002995 -0.000001938 -0.000004685 + 13 1 0.000013911 0.000001130 -0.000000157 + 14 1 0.000020799 0.000003034 -0.000006106 + 15 53 0.000001978 -0.000003069 0.000003268 + 16 35 0.000001110 -0.000008583 0.000010290 + 17 28 -0.000010429 0.000042485 -0.000008516 + 18 7 0.000022560 -0.000030871 0.000012445 + 19 6 -0.000020076 0.000017359 -0.000017397 + 20 6 -0.000004713 -0.000014272 0.000008417 + 21 6 0.000015630 -0.000000443 -0.000002941 + 22 6 -0.000007484 0.000010278 -0.000003599 + 23 6 -0.000002015 -0.000005013 0.000001092 + 24 6 -0.000008769 0.000001458 0.000004885 + 25 6 0.000002799 -0.000001451 -0.000001430 + 26 6 -0.000001053 0.000006550 -0.000004852 + 27 6 -0.000006078 0.000000041 0.000007239 + 28 6 0.000015789 0.000004198 -0.000004483 + 29 7 -0.000002447 -0.000021563 0.000001039 + 30 6 0.000003178 -0.000000351 0.000004010 + 31 1 -0.000000500 -0.000000178 -0.000000834 + 32 1 -0.000003511 -0.000000609 0.000000547 + 33 1 -0.000000182 -0.000001818 -0.000001618 + 34 1 -0.000000536 0.000001719 0.000001657 + 35 1 0.000000181 -0.000000254 0.000000476 + 36 1 0.000000150 0.000000645 -0.000000513 + 37 6 0.000000994 0.000002130 0.000002359 + 38 1 -0.000000744 -0.000002722 -0.000000070 + 39 1 -0.000000674 -0.000000916 -0.000001874 + 40 1 -0.000000918 -0.000000692 -0.000002568 + 41 1 -0.000001036 0.000003263 0.000000963 + 42 1 -0.000000468 0.000000809 0.000000901 + 43 1 -0.000000459 0.000000663 -0.000000421 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000057859 RMS 0.000015220 + Leave Link 716 at Tue Dec 19 08:14:01 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000034604 RMS 0.000006432 + Search for a local minimum. + Step number 21 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 9 10 11 + 12 13 14 15 16 + 17 18 19 20 21 + DE= -1.69D-08 DEPred=-4.79D-08 R= 3.53D-01 + Trust test= 3.53D-01 RLast= 3.81D-03 DXMaxT set to 4.93D-01 + ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 + ITU= 0 + Eigenvalues --- 0.00051 0.00146 0.00271 0.00846 0.00888 + Eigenvalues --- 0.01219 0.01578 0.01669 0.01753 0.01802 + Eigenvalues --- 0.01895 0.01988 0.02025 0.02052 0.02068 + Eigenvalues --- 0.02084 0.02105 0.02123 0.02143 0.02165 + Eigenvalues --- 0.02171 0.02186 0.02189 0.02201 0.02205 + Eigenvalues --- 0.02217 0.02221 0.02224 0.02291 0.02319 + Eigenvalues --- 0.02624 0.03015 0.03708 0.05253 0.06911 + Eigenvalues --- 0.07115 0.07173 0.07212 0.07473 0.07500 + Eigenvalues --- 0.07621 0.09906 0.11654 0.12171 0.13850 + Eigenvalues --- 0.13925 0.14512 0.15679 0.15809 0.15991 + Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 + Eigenvalues --- 0.16009 0.16019 0.16031 0.16038 0.16086 + Eigenvalues --- 0.16215 0.18399 0.20020 0.21287 0.22049 + Eigenvalues --- 0.22112 0.22187 0.23083 0.23501 0.23698 + Eigenvalues --- 0.24380 0.24812 0.24879 0.24895 0.25021 + Eigenvalues --- 0.25115 0.28654 0.32451 0.33253 0.33268 + Eigenvalues --- 0.33303 0.33370 0.33457 0.33526 0.33543 + Eigenvalues --- 0.33668 0.33726 0.33876 0.33884 0.33987 + Eigenvalues --- 0.34208 0.34564 0.34567 0.34686 0.34737 + Eigenvalues --- 0.34811 0.34927 0.35339 0.35628 0.39843 + Eigenvalues --- 0.40441 0.41720 0.42153 0.42406 0.43625 + Eigenvalues --- 0.44202 0.45232 0.45933 0.46200 0.46334 + Eigenvalues --- 0.46799 0.47144 0.47502 0.49627 0.52821 + Eigenvalues --- 0.52883 0.55175 0.56294 + RFO step: Lambda=-6.18581594D-08 EMin= 5.11193112D-04 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00042539 RMS(Int)= 0.00000005 + Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 + ITry= 1 IFail=0 DXMaxC= 1.92D-03 DCOld= 1.00D+10 DXMaxT= 4.93D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63869 -0.00003 0.00000 -0.00007 -0.00007 2.63863 + R2 2.63212 0.00003 0.00000 0.00005 0.00005 2.63217 + R3 3.94030 -0.00000 0.00000 -0.00004 -0.00004 3.94026 + R4 7.03424 0.00002 0.00000 0.00098 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0.000425 0.001200 YES + Predicted change in Energy=-3.093016D-08 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 08:14:02 2023, MaxMem= 4718592000 cpu: 10.4 elap: 0.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.433822 -0.940068 -2.189779 + 2 6 0 0.939154 -0.720061 -2.317029 + 3 6 0 1.824566 -1.483922 -1.563138 + 4 6 0 1.368628 -2.475111 -0.683490 + 5 6 0 -0.011095 -2.653845 -0.554934 + 6 6 0 -0.916450 -1.892556 -1.295373 + 7 1 0 1.316030 0.038059 -3.005868 + 8 1 0 2.898935 -1.307814 -1.667092 + 9 6 0 2.341104 -3.322835 0.082308 + 10 1 0 1.839691 -3.899512 0.871425 + 11 1 0 2.847202 -4.040473 -0.583980 + 12 1 0 3.125967 -2.708358 0.550119 + 13 1 0 -0.408696 -3.390831 0.147354 + 14 1 0 -1.987068 -2.056659 -1.166036 + 15 53 0 -1.766906 0.158826 -3.357230 + 16 35 0 -2.637754 -1.985634 2.186069 + 17 28 0 -1.428327 -0.234972 1.327837 + 18 7 0 -1.714417 1.388966 0.234510 + 19 6 0 -2.908859 1.861369 -0.158145 + 20 6 0 -2.992782 3.021395 -0.933143 + 21 6 0 -1.829396 3.677845 -1.317390 + 22 6 0 -0.600498 3.166378 -0.917651 + 23 6 0 -0.579764 2.015664 -0.131214 + 24 6 0 0.657126 1.404076 0.394863 + 25 6 0 1.939066 1.863631 0.093085 + 26 6 0 3.028068 1.231726 0.680067 + 27 6 0 2.806650 0.171753 1.553330 + 28 6 0 1.499431 -0.248138 1.812162 + 29 7 0 0.457795 0.362458 1.223445 + 30 6 0 -4.117145 1.090355 0.254021 + 31 1 0 -3.972970 3.393249 -1.235544 + 32 1 0 -1.878172 4.581240 -1.928876 + 33 1 0 0.326066 3.662157 -1.205541 + 34 1 0 2.084737 2.698667 -0.591587 + 35 1 0 4.044184 1.567517 0.461954 + 36 1 0 3.639792 -0.335390 2.042903 + 37 6 0 1.191809 -1.358110 2.759673 + 38 1 0 -4.134006 0.945624 1.344782 + 39 1 0 -4.086542 0.080138 -0.183599 + 40 1 0 -5.040879 1.590139 -0.064076 + 41 1 0 0.506778 -2.083706 2.296244 + 42 1 0 0.658893 -0.965185 3.639775 + 43 1 0 2.103878 -1.868051 3.094789 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396302 0.000000 + 3 C 2.405987 1.391326 0.000000 + 4 C 2.806080 2.435794 1.401469 0.000000 + 5 C 2.405919 2.783427 2.398926 1.397178 0.000000 + 6 C 1.392884 2.421114 2.784215 2.436258 1.395521 + 7 H 2.164420 1.091459 2.157894 3.422314 3.874879 + 8 H 3.393480 2.146767 1.093658 2.161456 3.393665 + 9 C 4.305830 3.807455 2.521093 1.500265 2.527146 + 10 H 4.826815 4.591962 3.429637 2.160690 2.647942 + 11 H 4.791265 4.203480 2.922412 2.155562 3.177019 + 12 H 4.827627 4.117767 2.767443 2.159730 3.326450 + 13 H 3.386600 3.875938 3.398463 2.165116 1.092907 + 14 H 2.169654 3.416731 3.874826 3.415940 2.152800 + 15 I 2.085095 3.029393 4.337748 4.890611 4.341296 + 16 Br 5.009848 5.888450 5.849836 4.952278 3.854730 + 17 Ni 3.722879 4.373251 4.527575 4.109333 3.377028 + 18 N 3.597430 4.242616 4.899942 5.027821 4.457448 + 19 C 4.254574 5.111924 5.964084 6.113750 5.379743 + 20 C 4.880635 5.601228 6.625830 7.021096 6.421981 + 21 C 4.902430 5.292044 6.328955 6.963336 6.631580 + 22 C 4.302208 4.408310 5.284210 5.979856 5.861224 + 23 C 3.604905 3.816948 4.480883 4.926286 4.723053 + 24 C 3.655893 3.456277 3.679295 4.088663 4.220823 + 25 C 4.324673 3.672048 3.736616 4.444451 4.962927 + 26 C 4.993735 4.141934 3.722248 4.284118 5.085214 + 27 C 5.074216 4.388912 3.663075 3.751954 4.513143 + 28 C 4.497974 4.193667 3.609090 3.347356 3.697602 + 29 N 3.760539 3.733431 3.611403 3.538053 3.532785 + 30 C 4.864324 5.954332 6.725541 6.609477 5.615433 + 31 H 5.675717 6.497529 7.583240 7.954563 7.261337 + 32 H 5.713061 6.015961 7.115492 7.866688 7.597378 + 33 H 4.767246 4.562359 5.371732 6.247042 6.358368 + 34 H 4.705078 3.997151 4.301820 5.223910 5.748325 + 35 H 5.776868 4.753627 4.282404 4.981313 5.941316 + 36 H 5.905554 5.142997 4.197345 4.143647 5.045093 + 37 C 5.226329 5.122874 4.370687 3.624131 3.756664 + 38 H 5.453469 6.474591 7.061394 6.789278 5.793401 + 39 H 4.290448 5.518103 6.268222 6.044672 4.921566 + 40 H 5.669703 6.795117 7.670161 7.615228 6.599323 + 41 H 4.724092 4.829986 4.122031 3.126467 2.953382 + 42 H 5.931135 5.968429 5.357070 4.634029 4.571219 + 43 H 5.935296 5.653515 4.682078 3.896730 4.290811 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411310 0.000000 + 8 H 3.877791 2.471697 0.000000 + 9 C 3.815149 4.677951 2.726148 0.000000 + 10 H 4.039703 5.550865 3.779281 1.098489 0.000000 + 11 H 4.391436 4.984422 2.939938 1.102307 1.775712 + 12 H 4.518020 4.843937 2.632316 1.101108 1.782300 + 13 H 2.141052 4.967372 4.309478 2.751410 2.416253 + 14 H 1.090816 4.322416 4.968385 4.679171 4.710780 + 15 I 3.030297 3.105243 5.174714 6.389690 6.881800 + 16 Br 3.884841 6.832566 6.779470 5.568029 5.043683 + 17 Ni 3.144970 5.136832 5.370827 5.029399 4.931238 + 18 N 3.707517 4.637738 5.672013 6.218640 6.403542 + 19 C 4.399425 5.411439 6.786097 7.382134 7.536345 + 20 C 5.346894 5.635809 7.347997 8.350493 8.631814 + 21 C 5.644761 5.098304 6.880131 8.268117 8.698820 + 22 C 5.082845 4.221387 5.729405 7.194639 7.686489 + 23 C 4.091798 3.970968 5.050324 6.089059 6.469031 + 24 C 4.025024 3.723590 4.078199 5.027639 5.454688 + 25 C 4.918408 3.650260 3.752017 5.202036 5.816314 + 26 C 5.405805 4.235804 3.460505 4.644703 5.270528 + 27 C 5.122300 4.798553 3.545243 3.820050 4.239718 + 28 C 4.265837 4.830007 3.897015 3.626923 3.785934 + 29 N 3.649395 4.327689 4.135719 4.293068 4.494213 + 30 C 4.641425 6.422896 7.659456 7.823984 7.795118 + 31 H 6.106195 6.508829 8.337223 9.311823 9.560894 + 32 H 6.575430 5.657149 7.587505 9.182677 9.674056 + 33 H 5.692693 4.165968 5.615451 7.383025 7.986469 + 34 H 5.530079 3.674030 4.227472 6.064516 6.762871 + 35 H 6.298269 4.669888 3.756589 5.192317 5.908965 + 36 H 5.859027 5.570407 3.906218 3.802020 4.161213 + 37 C 4.601499 5.933480 4.744792 3.514158 3.231711 + 38 H 5.037693 7.032406 7.975689 7.857521 7.706132 + 39 H 3.895772 6.095470 7.274891 7.277744 7.216018 + 40 H 5.536801 7.174495 8.602815 8.868620 8.851761 + 41 H 3.868052 5.767944 4.693874 3.130767 2.665317 + 42 H 5.262833 6.752993 5.770443 4.587365 4.203370 + 43 H 5.328837 6.439874 4.860194 3.353761 3.023240 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.771559 0.000000 + 13 H 3.399671 3.622407 0.000000 + 14 H 5.257802 5.432589 2.448728 0.000000 + 15 I 6.827520 6.886822 5.169807 3.123808 0.000000 + 16 Br 6.479220 6.034827 3.331612 3.415413 6.007100 + 17 Ni 6.034653 5.240618 3.520317 3.138493 4.713764 + 18 N 7.138425 6.349566 4.955700 3.729369 3.796920 + 19 C 8.255018 7.602839 5.824925 4.149275 3.799587 + 20 C 9.170459 8.512885 6.997257 5.181923 3.946299 + 21 C 9.054331 8.296192 7.357312 5.738667 4.067966 + 22 C 7.996041 7.110092 6.645902 5.409656 4.044431 + 23 C 6.973227 6.042602 5.416369 4.431159 3.906960 + 24 C 5.949595 4.799103 4.918167 4.626538 4.637325 + 25 C 6.011787 4.745597 5.755372 5.689340 5.342777 + 26 C 5.424630 3.943442 5.784735 6.274804 6.359454 + 27 C 4.723620 3.066502 5.000722 5.944788 6.710527 + 28 C 4.683993 3.207967 4.035970 4.929106 6.128393 + 29 N 5.325586 4.123399 3.999495 4.187971 5.096405 + 30 C 8.690787 8.184166 5.817646 4.056783 4.408232 + 31 H 10.109377 9.529590 7.787181 5.800873 4.453062 + 32 H 9.923299 9.182868 8.368035 6.682476 4.648691 + 33 H 8.128529 7.176715 7.219061 6.169036 4.613418 + 34 H 6.782140 5.623484 6.621573 6.286710 5.379102 + 35 H 5.828919 4.374243 6.671756 7.222257 7.095022 + 36 H 4.610462 2.850158 5.414710 6.702359 7.657550 + 37 C 4.595151 3.232068 3.676654 5.099453 6.962154 + 38 H 8.793097 8.166411 5.840942 4.463995 5.322700 + 39 H 8.075676 7.767517 5.067909 3.152597 3.931773 + 40 H 9.705458 9.249415 6.805283 4.882541 4.859261 + 41 H 4.195499 3.209251 2.676639 4.267011 6.493101 + 42 H 5.664469 4.321005 4.384120 5.593590 7.490393 + 43 H 4.336507 2.868123 4.161642 5.909826 7.792288 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.294361 0.000000 + 18 N 4.006127 1.978481 0.000000 + 19 C 4.513122 2.965597 1.343143 0.000000 + 20 C 5.909811 4.261863 2.379591 1.397614 0.000000 + 21 C 6.708403 4.740066 2.767776 2.410120 1.389978 + 22 C 6.350332 4.158930 2.393216 2.758338 2.396724 + 23 C 5.061177 2.813228 1.346827 2.334356 2.734454 + 24 C 5.055174 2.811767 2.377007 3.637470 4.207274 + 25 C 6.335985 4.155489 3.686903 4.854431 5.168819 + 26 C 6.687375 4.736060 4.765964 6.028777 6.485059 + 27 C 5.890349 4.260434 4.864251 6.200886 6.923613 + 28 C 4.502777 2.967577 3.936740 5.269265 6.197300 + 29 N 4.002825 1.981231 2.598118 3.935719 4.860792 + 30 C 3.922132 3.184230 2.421291 1.491408 2.530309 + 31 H 6.513264 5.119582 3.358462 2.154014 1.091095 + 32 H 7.786756 5.831333 3.859750 3.405217 2.160314 + 33 H 7.223904 4.968251 3.377087 3.847677 3.391096 + 34 H 7.208327 4.963069 4.102601 5.081825 5.099218 + 35 H 7.761813 5.826413 5.765856 6.986822 7.319764 + 36 H 6.492409 5.119300 5.908574 7.249496 8.007240 + 37 C 3.922800 3.190095 4.729590 5.974461 7.094206 + 38 H 3.396881 2.952083 2.698827 2.144380 3.286360 + 39 H 3.461463 3.074059 2.741317 2.135502 3.226317 + 40 H 4.860485 4.280068 3.345889 2.151261 2.645462 + 41 H 3.147990 2.846096 4.609111 5.766647 6.981255 + 42 H 3.744657 3.199180 4.771840 5.928108 7.080899 + 43 H 4.829356 4.273820 5.776568 7.043982 8.130612 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389814 0.000000 + 23 C 2.394043 1.393935 0.000000 + 24 C 3.779502 2.531801 1.476718 0.000000 + 25 C 4.413856 3.027891 2.533364 1.394859 0.000000 + 26 C 5.793815 4.411583 3.780104 2.394245 1.389164 + 27 C 6.482795 5.165479 4.207789 2.735163 2.397387 + 28 C 6.023997 4.849794 3.636560 2.334101 2.758274 + 29 N 4.762234 3.683237 2.375862 1.345826 2.392781 + 30 C 3.794500 4.248469 3.676638 4.786640 6.107500 + 31 H 2.163932 3.395010 3.825066 5.296492 6.249572 + 32 H 1.091978 2.157977 3.391111 4.682080 5.103433 + 33 H 2.158419 1.089586 2.164635 2.787440 2.742790 + 34 H 4.099515 2.745097 2.788907 2.164977 1.089624 + 35 H 6.489876 5.102228 4.683330 3.391662 2.157607 + 36 H 7.570313 6.245583 5.297064 3.825973 3.395578 + 37 C 7.149194 6.099677 4.783100 3.675307 4.248376 + 38 H 4.456840 4.747213 3.994520 4.905861 6.268309 + 39 H 4.395872 4.713408 4.005808 4.958812 6.290100 + 40 H 4.030252 4.788538 4.481866 5.719485 6.987069 + 41 H 7.191073 6.254483 4.886508 3.975233 4.742028 + 42 H 7.233451 6.279014 4.963879 4.017818 4.713816 + 43 H 8.105241 6.982750 5.717716 4.482132 4.791956 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391099 0.000000 + 28 C 2.410055 1.397184 0.000000 + 29 N 2.767163 2.379561 1.343288 0.000000 + 30 C 7.159300 7.104292 5.980410 4.732832 0.000000 + 31 H 7.573392 8.007439 7.245370 5.904574 2.746435 + 32 H 6.488221 7.315523 6.980435 5.761249 4.686610 + 33 H 4.094304 5.093877 5.076783 4.099431 5.337285 + 34 H 2.158447 3.392214 3.847630 3.376264 6.462590 + 35 H 1.092163 2.161191 3.405206 3.859303 8.177910 + 36 H 2.165036 1.091330 2.154529 3.359108 8.087207 + 37 C 3.795241 2.530505 1.491457 2.420563 6.360682 + 38 H 7.198542 6.986778 5.777467 4.630274 1.100451 + 39 H 7.258770 7.109247 5.940869 4.765550 1.101357 + 40 H 8.111110 8.137046 7.048063 5.779301 1.097385 + 41 H 4.467775 3.305817 2.142196 2.671520 5.968753 + 42 H 4.381698 3.202927 2.135610 2.764368 6.204766 + 43 H 4.036536 2.651563 2.152813 3.344651 7.451394 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506035 0.000000 + 33 H 4.307542 2.495314 0.000000 + 34 H 6.131308 4.586619 2.097183 0.000000 + 35 H 8.395805 7.062074 4.581753 2.495772 0.000000 + 36 H 9.088734 8.390244 6.124830 4.308623 2.506788 + 37 C 8.075401 8.165975 6.455657 5.337200 4.687733 + 38 H 3.560180 5.387331 5.811708 6.745032 8.249177 + 39 H 3.477958 5.308749 5.774629 6.716237 8.290822 + 40 H 2.400827 4.735703 5.865177 7.230595 9.100307 + 41 H 7.908141 8.243854 6.731278 5.805223 5.404561 + 42 H 8.013666 8.258899 6.708216 5.775922 5.288981 + 43 H 9.130232 9.093255 7.227493 5.868956 4.743388 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.748151 0.000000 + 38 H 7.909507 5.972722 0.000000 + 39 H 8.051472 6.212277 1.757062 0.000000 + 40 H 9.137892 7.450646 1.795188 1.790293 0.000000 + 41 H 3.596744 1.100238 5.623077 5.650702 7.060081 + 42 H 3.439826 1.101349 5.647129 6.183044 7.261928 + 43 H 2.411336 1.097366 7.063320 7.270802 8.543129 + 41 42 43 + 41 H 0.000000 + 42 H 1.754795 0.000000 + 43 H 1.798586 1.788899 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 9.10D-04 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.916323 -1.208539 -1.444857 + 2 6 0 0.542287 -2.482240 -1.011913 + 3 6 0 -0.776357 -2.896391 -1.171429 + 4 6 0 -1.736607 -2.065322 -1.764186 + 5 6 0 -1.341035 -0.785648 -2.161759 + 6 6 0 -0.025612 -0.347533 -2.003028 + 7 1 0 1.277278 -3.150269 -0.559356 + 8 1 0 -1.063780 -3.895198 -0.831046 + 9 6 0 -3.141090 -2.549418 -1.973649 + 10 1 0 -3.814443 -1.726895 -2.250652 + 11 1 0 -3.182515 -3.299580 -2.780259 + 12 1 0 -3.538580 -3.029603 -1.065981 + 13 1 0 -2.067596 -0.093307 -2.594444 + 14 1 0 0.246383 0.659766 -2.321222 + 15 53 0 2.902232 -0.599531 -1.263482 + 16 35 0 -2.032268 2.813367 -0.966674 + 17 28 0 -1.042688 1.317168 0.463784 + 18 7 0 0.696542 1.030486 1.362271 + 19 6 0 1.727251 1.891649 1.353827 + 20 6 0 2.914368 1.583502 2.023993 + 21 6 0 3.035132 0.367129 2.685728 + 22 6 0 1.965817 -0.520513 2.670258 + 23 6 0 0.800890 -0.151392 1.999625 + 24 6 0 -0.417063 -0.985061 1.951860 + 25 6 0 -0.503789 -2.264244 2.501225 + 26 6 0 -1.716252 -2.938506 2.429953 + 27 6 0 -2.803024 -2.316235 1.824261 + 28 6 0 -2.653598 -1.035588 1.285989 + 29 7 0 -1.469886 -0.403600 1.347944 + 30 6 0 1.549121 3.162419 0.593755 + 31 1 0 3.737350 2.299768 2.011637 + 32 1 0 3.958779 0.108789 3.207795 + 33 1 0 2.035092 -1.480335 3.181277 + 34 1 0 0.361924 -2.727560 2.973623 + 35 1 0 -1.814858 -3.942082 2.849395 + 36 1 0 -3.773186 -2.812639 1.766207 + 37 6 0 -3.785283 -0.301579 0.649621 + 38 1 0 0.645578 3.693786 0.928797 + 39 1 0 1.391489 2.943534 -0.474060 + 40 1 0 2.421564 3.819673 0.699172 + 41 1 0 -3.486207 0.094246 -0.332418 + 42 1 0 -4.052593 0.577724 1.256531 + 43 1 0 -4.670802 -0.940377 0.540050 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1761922 0.1330351 0.1184405 + Leave Link 202 at Tue Dec 19 08:14:02 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.3134766941 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0723200009 Hartrees. + Nuclear repulsion after empirical dispersion term = 3606.2411566933 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 08:14:02 2023, MaxMem= 4718592000 cpu: 0.7 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24501 LenP2D= 63774. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 08:14:02 2023, MaxMem= 4718592000 cpu: 20.1 elap: 0.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 08:14:02 2023, MaxMem= 4718592000 cpu: 2.2 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000035 0.000053 -0.000340 Ang= 0.04 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + Leave Link 401 at Tue Dec 19 08:14:03 2023, MaxMem= 4718592000 cpu: 14.7 elap: 0.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.26025652775 + DIIS: error= 2.46D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.26025652775 IErMin= 1 ErrMin= 2.46D-05 + ErrMax= 2.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 1.04D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.470 Goal= None Shift= 0.000 + Gap= 0.444 Goal= None Shift= 0.000 + RMSDP=1.59D-06 MaxDP=6.49D-05 OVMax= 1.13D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.59D-06 CP: 1.00D+00 + E= -5223.26025681896 Delta-E= -0.000000291206 Rises=F Damp=F + DIIS: error= 2.35D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.26025681896 IErMin= 2 ErrMin= 2.35D-06 + ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 1.04D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.264D-01 0.103D+01 + Coeff: -0.264D-01 0.103D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.37D-07 MaxDP=1.75D-05 DE=-2.91D-07 OVMax= 4.37D-05 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.33D-07 CP: 1.00D+00 1.03D+00 + E= -5223.26025681626 Delta-E= 0.000000002694 Rises=F Damp=F + DIIS: error= 3.43D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -5223.26025681896 IErMin= 2 ErrMin= 2.35D-06 + ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-08 BMatP= 1.87D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.307D-01 0.649D+00 0.382D+00 + Coeff: -0.307D-01 0.649D+00 0.382D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.64D-07 MaxDP=1.03D-05 DE= 2.69D-09 OVMax= 2.97D-05 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.33D-07 CP: 1.00D+00 1.07D+00 4.84D-01 + E= -5223.26025682667 Delta-E= -0.000000010410 Rises=F Damp=F + DIIS: error= 1.68D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.26025682667 IErMin= 4 ErrMin= 1.68D-06 + ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-09 BMatP= 1.87D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.183D-01 0.333D+00 0.267D+00 0.418D+00 + Coeff: -0.183D-01 0.333D+00 0.267D+00 0.418D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.90D-08 MaxDP=6.68D-06 DE=-1.04D-08 OVMax= 2.48D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.34D-08 CP: 1.00D+00 1.07D+00 4.97D-01 7.94D-01 + E= -5223.26025682717 Delta-E= -0.000000000498 Rises=F Damp=F + DIIS: error= 1.71D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.26025682717 IErMin= 4 ErrMin= 1.68D-06 + ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-09 BMatP= 6.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.659D-02 0.849D-01 0.124D+00 0.440D+00 0.358D+00 + Coeff: -0.659D-02 0.849D-01 0.124D+00 0.440D+00 0.358D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.08D-08 MaxDP=4.69D-06 DE=-4.98D-10 OVMax= 1.58D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 4.33D-08 CP: 1.00D+00 1.07D+00 5.36D-01 8.80D-01 7.68D-01 + E= -5223.26025682787 Delta-E= -0.000000000702 Rises=F Damp=F + DIIS: error= 4.54D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26025682787 IErMin= 6 ErrMin= 4.54D-07 + ErrMax= 4.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-10 BMatP= 5.42D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.562D-03-0.326D-01 0.125D-01 0.188D+00 0.228D+00 0.603D+00 + Coeff: 0.562D-03-0.326D-01 0.125D-01 0.188D+00 0.228D+00 0.603D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.27D-08 MaxDP=3.40D-06 DE=-7.02D-10 OVMax= 1.26D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.47D-08 CP: 1.00D+00 1.07D+00 5.50D-01 1.02D+00 8.78D-01 + CP: 1.05D+00 + E= -5223.26025682810 Delta-E= -0.000000000227 Rises=F Damp=F + DIIS: error= 4.02D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26025682810 IErMin= 7 ErrMin= 4.02D-07 + ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 3.54D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.212D-02-0.416D-01-0.246D-01-0.427D-02 0.368D-01 0.345D+00 + Coeff-Com: 0.686D+00 + Coeff: 0.212D-02-0.416D-01-0.246D-01-0.427D-02 0.368D-01 0.345D+00 + Coeff: 0.686D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.82D-08 MaxDP=3.70D-06 DE=-2.27D-10 OVMax= 1.31D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.62D-08 CP: 1.00D+00 1.07D+00 5.61D-01 1.09D+00 1.05D+00 + CP: 1.39D+00 1.30D+00 + E= -5223.26025682826 Delta-E= -0.000000000158 Rises=F Damp=F + DIIS: error= 3.48D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.26025682826 IErMin= 8 ErrMin= 3.48D-07 + ErrMax= 3.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-11 BMatP= 1.29D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.111D-02-0.399D-02-0.262D-01-0.140D+00-0.154D+00-0.213D+00 + Coeff-Com: 0.432D+00 0.110D+01 + Coeff: 0.111D-02-0.399D-02-0.262D-01-0.140D+00-0.154D+00-0.213D+00 + Coeff: 0.432D+00 0.110D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=4.61D-08 MaxDP=6.73D-06 DE=-1.58D-10 OVMax= 2.33D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.30D-08 CP: 1.00D+00 1.08D+00 5.75D-01 1.21D+00 1.26D+00 + CP: 1.92D+00 2.40D+00 1.73D+00 + E= -5223.26025682853 Delta-E= -0.000000000266 Rises=F Damp=F + DIIS: error= 2.45D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26025682853 IErMin= 9 ErrMin= 2.45D-07 + ErrMax= 2.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-11 BMatP= 7.80D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.889D-03 0.332D-01-0.895D-03-0.109D+00-0.160D+00-0.469D+00 + Coeff-Com: -0.256D+00 0.875D+00 0.109D+01 + Coeff: -0.889D-03 0.332D-01-0.895D-03-0.109D+00-0.160D+00-0.469D+00 + Coeff: -0.256D+00 0.875D+00 0.109D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.85D-08 MaxDP=8.95D-06 DE=-2.66D-10 OVMax= 3.03D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.13D-08 CP: 1.00D+00 1.08D+00 5.89D-01 1.33D+00 1.55D+00 + CP: 2.58D+00 3.00D+00 3.00D+00 1.67D+00 + E= -5223.26025682879 Delta-E= -0.000000000266 Rises=F Damp=F + DIIS: error= 1.29D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26025682879 IErMin=10 ErrMin= 1.29D-07 + ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 4.79D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.951D-03 0.194D-01 0.103D-01 0.659D-02-0.209D-01-0.152D+00 + Coeff-Com: -0.329D+00-0.346D-01 0.590D+00 0.911D+00 + Coeff: -0.951D-03 0.194D-01 0.103D-01 0.659D-02-0.209D-01-0.152D+00 + Coeff: -0.329D+00-0.346D-01 0.590D+00 0.911D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.47D-08 MaxDP=5.47D-06 DE=-2.66D-10 OVMax= 1.78D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.32D-08 CP: 1.00D+00 1.08D+00 5.93D-01 1.39D+00 1.68D+00 + CP: 2.93D+00 3.00D+00 3.00D+00 2.58D+00 2.05D+00 + E= -5223.26025682885 Delta-E= -0.000000000055 Rises=F Damp=F + DIIS: error= 8.50D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26025682885 IErMin=11 ErrMin= 8.50D-08 + ErrMax= 8.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-12 BMatP= 1.86D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.133D-03-0.450D-02 0.623D-02 0.534D-01 0.631D-01 0.138D+00 + Coeff-Com: -0.637D-01-0.428D+00-0.184D+00 0.505D+00 0.914D+00 + Coeff: -0.133D-03-0.450D-02 0.623D-02 0.534D-01 0.631D-01 0.138D+00 + Coeff: -0.637D-01-0.428D+00-0.184D+00 0.505D+00 0.914D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.16D-08 MaxDP=3.34D-06 DE=-5.46D-11 OVMax= 1.04D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 8.01D-09 CP: 1.00D+00 1.08D+00 5.96D-01 1.41D+00 1.75D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.77D+00 + CP: 1.44D+00 + E= -5223.26025682882 Delta-E= 0.000000000024 Rises=F Damp=F + DIIS: error= 5.32D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -5223.26025682885 IErMin=12 ErrMin= 5.32D-08 + ErrMax= 5.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-12 BMatP= 7.67D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.225D-03-0.975D-02 0.724D-03 0.358D-01 0.463D-01 0.147D+00 + Coeff-Com: 0.632D-01-0.278D+00-0.322D+00 0.398D-01 0.627D+00 0.650D+00 + Coeff: 0.225D-03-0.975D-02 0.724D-03 0.358D-01 0.463D-01 0.147D+00 + Coeff: 0.632D-01-0.278D+00-0.322D+00 0.398D-01 0.627D+00 0.650D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.01D-08 MaxDP=1.45D-06 DE= 2.36D-11 OVMax= 4.37D-06 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 5.07D-09 CP: 1.00D+00 1.08D+00 5.96D-01 1.42D+00 1.77D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.68D+00 1.62D+00 + E= -5223.26025682883 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 4.00D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=11 EnMin= -5223.26025682885 IErMin=13 ErrMin= 4.00D-08 + ErrMax= 4.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 4.42D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D-03-0.144D-02-0.189D-02-0.637D-02-0.992D-02-0.544D-02 + Coeff-Com: 0.437D-01 0.696D-01-0.348D-01-0.180D+00-0.152D+00 0.215D+00 + Coeff-Com: 0.106D+01 + Coeff: 0.118D-03-0.144D-02-0.189D-02-0.637D-02-0.992D-02-0.544D-02 + Coeff: 0.437D-01 0.696D-01-0.348D-01-0.180D+00-0.152D+00 0.215D+00 + Coeff: 0.106D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.55D-09 MaxDP=9.25D-07 DE=-9.09D-12 OVMax= 3.66D-06 + + SCF Done: E(UPBE1PBE) = -5223.26025683 A.U. after 13 cycles + NFock= 13 Conv=0.76D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + = 0.00000000000 + KE= 5.024884110580D+03 PE=-1.955549373725D+04 EE= 5.701108213147D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7794, after 0.7504 + Leave Link 502 at Tue Dec 19 08:15:14 2023, MaxMem= 4718592000 cpu: 2534.7 elap: 70.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24501 LenP2D= 63774. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 08:15:15 2023, MaxMem= 4718592000 cpu: 28.8 elap: 0.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 08:15:15 2023, MaxMem= 4718592000 cpu: 0.3 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 08:15:30 2023, MaxMem= 4718592000 cpu: 523.8 elap: 14.8 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 9.01846448D-01-2.58006967D+00 2.07481822D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000032982 0.000009662 -0.000018219 + 2 6 -0.000027752 0.000007242 -0.000003768 + 3 6 0.000008249 -0.000018309 0.000022488 + 4 6 0.000033142 0.000008248 -0.000013713 + 5 6 -0.000039521 0.000011502 -0.000011375 + 6 6 0.000005599 -0.000009476 0.000022495 + 7 1 0.000005005 -0.000002411 -0.000001978 + 8 1 0.000000304 0.000003550 -0.000004554 + 9 6 -0.000001392 -0.000006862 0.000001237 + 10 1 0.000000832 0.000001922 -0.000000924 + 11 1 0.000000098 0.000000765 0.000002473 + 12 1 0.000000938 0.000000244 -0.000000627 + 13 1 0.000006484 -0.000005856 0.000002772 + 14 1 -0.000008389 -0.000003242 -0.000000450 + 15 53 -0.000004025 -0.000001039 -0.000001217 + 16 35 -0.000002207 -0.000003877 0.000010014 + 17 28 -0.000002979 0.000028782 -0.000012844 + 18 7 0.000009449 -0.000024746 0.000013089 + 19 6 -0.000013244 0.000013102 -0.000010720 + 20 6 -0.000002017 -0.000009492 0.000003793 + 21 6 0.000007995 0.000000261 -0.000002736 + 22 6 -0.000006662 0.000006306 -0.000002504 + 23 6 0.000000282 -0.000002109 0.000001785 + 24 6 -0.000005898 0.000003063 0.000002858 + 25 6 -0.000000449 -0.000000680 -0.000001153 + 26 6 0.000001452 0.000004509 -0.000002577 + 27 6 -0.000003853 0.000000022 0.000006286 + 28 6 0.000010312 0.000004556 -0.000006150 + 29 7 -0.000000034 -0.000017492 0.000002749 + 30 6 0.000001272 -0.000000206 0.000002406 + 31 1 -0.000000275 -0.000000925 -0.000000709 + 32 1 -0.000002228 -0.000000197 -0.000000268 + 33 1 -0.000000563 -0.000001065 -0.000000711 + 34 1 -0.000000237 0.000000656 0.000000513 + 35 1 -0.000000231 0.000000201 0.000000250 + 36 1 -0.000000189 0.000000738 -0.000000229 + 37 6 -0.000001650 0.000001572 0.000001704 + 38 1 0.000000259 -0.000001449 -0.000001266 + 39 1 -0.000000582 -0.000000983 -0.000000862 + 40 1 -0.000000148 -0.000001412 -0.000001010 + 41 1 -0.000000785 0.000002978 0.000001450 + 42 1 0.000001708 0.000001500 0.000001551 + 43 1 -0.000001050 0.000000447 0.000000650 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000039521 RMS 0.000009144 + Leave Link 716 at Tue Dec 19 08:15:30 2023, MaxMem= 4718592000 cpu: 0.7 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000026284 RMS 0.000004352 + Search for a local minimum. + Step number 22 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 9 10 11 + 12 13 14 15 16 + 17 18 19 20 21 + 22 + DE= -3.13D-08 DEPred=-3.09D-08 R= 1.01D+00 + Trust test= 1.01D+00 RLast= 2.94D-03 DXMaxT set to 4.93D-01 + ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 + ITU= 1 0 + Eigenvalues --- 0.00051 0.00145 0.00231 0.00830 0.00880 + Eigenvalues --- 0.01200 0.01582 0.01661 0.01754 0.01800 + Eigenvalues --- 0.01894 0.01978 0.02016 0.02053 0.02070 + Eigenvalues --- 0.02087 0.02101 0.02120 0.02143 0.02165 + Eigenvalues --- 0.02168 0.02176 0.02189 0.02198 0.02205 + Eigenvalues --- 0.02214 0.02224 0.02228 0.02288 0.02332 + Eigenvalues --- 0.02573 0.03001 0.03744 0.05285 0.06915 + Eigenvalues --- 0.07080 0.07164 0.07212 0.07374 0.07497 + Eigenvalues --- 0.07616 0.09911 0.11506 0.12051 0.13236 + Eigenvalues --- 0.13912 0.14351 0.15620 0.15784 0.15992 + Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 + Eigenvalues --- 0.16009 0.16017 0.16033 0.16038 0.16077 + Eigenvalues --- 0.16189 0.17949 0.20100 0.21217 0.22063 + Eigenvalues --- 0.22106 0.22242 0.23208 0.23479 0.23773 + Eigenvalues --- 0.24286 0.24603 0.24873 0.24896 0.25016 + Eigenvalues --- 0.25125 0.27796 0.32450 0.33251 0.33269 + Eigenvalues --- 0.33335 0.33371 0.33457 0.33523 0.33543 + Eigenvalues --- 0.33676 0.33730 0.33876 0.33901 0.34008 + Eigenvalues --- 0.34154 0.34564 0.34567 0.34687 0.34737 + Eigenvalues --- 0.34809 0.34927 0.35336 0.35659 0.38172 + Eigenvalues --- 0.40235 0.41751 0.42152 0.42410 0.43596 + Eigenvalues --- 0.44016 0.44383 0.45631 0.46185 0.46335 + Eigenvalues --- 0.46451 0.47095 0.47153 0.49650 0.52856 + Eigenvalues --- 0.54475 0.55139 0.57004 + RFO step: Lambda=-3.81102968D-08 EMin= 5.10995650D-04 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00040040 RMS(Int)= 0.00000003 + Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 + ITry= 1 IFail=0 DXMaxC= 1.84D-03 DCOld= 1.00D+10 DXMaxT= 4.93D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63863 -0.00001 0.00000 -0.00006 -0.00006 2.63857 + R2 2.63217 0.00001 0.00000 0.00005 0.00005 2.63222 + R3 3.94026 0.00000 0.00000 -0.00001 -0.00001 3.94025 + R4 7.03522 0.00002 0.00000 0.00103 0.00103 7.03625 + R5 2.62923 0.00002 0.00000 0.00005 0.00005 2.62927 + R6 2.06256 0.00000 0.00000 -0.00001 -0.00001 2.06255 + R7 2.64839 -0.00001 0.00000 -0.00006 -0.00006 2.64833 + R8 2.06671 0.00000 0.00000 0.00001 0.00001 2.06672 + R9 2.64028 0.00003 0.00000 0.00005 0.00005 2.64033 + R10 2.83509 0.00000 0.00000 0.00000 0.00000 2.83509 + R11 2.63715 -0.00001 0.00000 -0.00005 -0.00005 2.63710 + R12 2.06529 0.00000 0.00000 -0.00001 -0.00001 2.06528 + R13 2.06134 0.00001 0.00000 -0.00003 -0.00003 2.06131 + R14 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 + R15 2.08306 -0.00000 0.00000 0.00000 0.00000 2.08306 + R16 2.08079 -0.00000 0.00000 -0.00001 -0.00001 2.08078 + R17 8.90772 -0.00000 0.00000 0.00142 0.00142 8.90914 + R18 4.33571 0.00001 0.00000 0.00005 0.00005 4.33577 + R19 3.73879 -0.00002 0.00000 -0.00019 -0.00019 3.73860 + R20 3.74398 -0.00000 0.00000 0.00004 0.00004 3.74403 + R21 2.53817 0.00001 0.00000 0.00003 0.00003 2.53820 + R22 2.54513 -0.00000 0.00000 -0.00000 -0.00000 2.54513 + R23 2.64111 -0.00001 0.00000 -0.00002 -0.00002 2.64108 + R24 2.81835 -0.00000 0.00000 0.00000 0.00000 2.81835 + R25 2.62668 0.00000 0.00000 0.00002 0.00002 2.62669 + R26 2.06187 -0.00000 0.00000 0.00000 0.00000 2.06187 + R27 2.62637 -0.00000 0.00000 -0.00001 -0.00001 2.62635 + R28 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 + R29 2.63416 0.00001 0.00000 0.00001 0.00001 2.63417 + R30 2.05902 -0.00000 0.00000 -0.00000 -0.00000 2.05902 + R31 2.79059 0.00000 0.00000 -0.00000 -0.00000 2.79059 + R32 2.63590 0.00000 0.00000 0.00001 0.00001 2.63591 + R33 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 + R34 2.62514 0.00000 0.00000 -0.00001 -0.00001 2.62513 + R35 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 + R36 2.62880 0.00000 0.00000 0.00000 0.00000 2.62880 + R37 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 + R38 2.64029 -0.00000 0.00000 -0.00001 -0.00001 2.64029 + R39 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 + R40 2.53845 0.00000 0.00000 0.00001 0.00001 2.53845 + R41 2.81845 0.00000 0.00000 -0.00000 -0.00000 2.81844 + R42 2.07955 -0.00000 0.00000 0.00000 0.00000 2.07955 + R43 2.08126 0.00000 0.00000 0.00000 0.00000 2.08127 + R44 2.07376 -0.00000 0.00000 0.00000 0.00000 2.07376 + R45 2.07915 -0.00000 0.00000 -0.00000 -0.00000 2.07915 + R46 2.08125 0.00000 0.00000 -0.00000 -0.00000 2.08125 + R47 2.07372 -0.00000 0.00000 -0.00000 -0.00000 2.07372 + A1 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 + A2 2.08816 0.00000 0.00000 0.00002 0.00002 2.08819 + A3 1.89540 0.00001 0.00000 -0.00008 -0.00008 1.89532 + A4 2.09254 -0.00000 0.00000 -0.00003 -0.00003 2.09251 + A5 0.96457 0.00000 0.00000 -0.00014 -0.00014 0.96443 + A6 2.08273 0.00000 0.00000 -0.00001 -0.00001 2.08272 + A7 2.10190 0.00000 0.00000 0.00006 0.00006 2.10196 + A8 2.09853 -0.00001 0.00000 -0.00005 -0.00005 2.09848 + A9 2.11924 -0.00000 0.00000 0.00001 0.00001 2.11925 + A10 2.07744 -0.00000 0.00000 -0.00003 -0.00003 2.07741 + A11 2.08649 0.00001 0.00000 0.00002 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-0.00009 1.32114 + A30 1.97977 0.00000 0.00000 0.00036 0.00036 1.98013 + A31 0.89155 -0.00001 0.00000 -0.00023 -0.00023 0.89132 + A32 1.56161 0.00000 0.00000 -0.00020 -0.00020 1.56141 + A33 2.42917 -0.00000 0.00000 0.00026 0.00026 2.42943 + A34 2.42131 -0.00000 0.00000 -0.00030 -0.00030 2.42101 + A35 1.43138 0.00001 0.00000 0.00004 0.00004 1.43142 + A36 2.18809 0.00000 0.00000 -0.00002 -0.00002 2.18807 + A37 1.99343 0.00000 0.00000 0.00003 0.00003 1.99346 + A38 2.10151 -0.00000 0.00000 -0.00001 -0.00001 2.10151 + A39 2.10300 0.00000 0.00000 -0.00000 -0.00000 2.10300 + A40 2.04637 -0.00000 0.00000 -0.00002 -0.00002 2.04636 + A41 2.13375 0.00000 0.00000 0.00002 0.00002 2.13377 + A42 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 + A43 2.08346 -0.00000 0.00000 0.00000 0.00000 2.08347 + A44 2.11103 -0.00000 0.00000 -0.00001 -0.00001 2.11102 + A45 2.07917 -0.00000 0.00000 0.00000 0.00000 2.07918 + A46 2.10381 -0.00000 0.00000 -0.00002 -0.00002 2.10379 + A47 2.10019 0.00000 0.00000 0.00002 0.00002 2.10021 + A48 2.07056 0.00000 0.00000 -0.00000 -0.00000 2.07056 + A49 2.10421 -0.00000 0.00000 0.00001 0.00001 2.10422 + A50 2.10836 -0.00000 0.00000 -0.00001 -0.00001 2.10835 + A51 2.12327 -0.00000 0.00000 0.00000 0.00000 2.12327 + A52 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 + A53 2.15957 0.00000 0.00000 0.00000 0.00000 2.15957 + A54 2.16068 -0.00000 0.00000 -0.00002 -0.00002 2.16067 + A55 1.99963 0.00000 0.00000 0.00001 0.00001 1.99964 + A56 2.12270 -0.00000 0.00000 0.00001 0.00001 2.12271 + A57 2.07052 0.00000 0.00000 -0.00000 -0.00000 2.07052 + A58 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 + A59 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10518 + A60 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 + A61 2.10029 0.00000 0.00000 0.00001 0.00001 2.10030 + A62 2.10333 -0.00000 0.00000 -0.00001 -0.00001 2.10333 + A63 2.08771 -0.00000 0.00000 0.00000 0.00000 2.08772 + A64 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11085 + A65 2.08461 0.00000 0.00000 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0.00002 0.00002 1.90069 + D1 0.02566 0.00000 0.00000 0.00005 0.00005 0.02571 + D2 -3.12369 -0.00000 0.00000 0.00001 0.00001 -3.12368 + D3 -3.10933 0.00001 0.00000 0.00001 0.00001 -3.10931 + D4 0.02451 0.00000 0.00000 -0.00003 -0.00003 0.02448 + D5 1.07342 0.00001 0.00000 -0.00016 -0.00016 1.07326 + D6 -2.07593 0.00000 0.00000 -0.00020 -0.00020 -2.07613 + D7 -0.03276 -0.00000 0.00000 -0.00004 -0.00004 -0.03280 + D8 3.11288 0.00000 0.00000 0.00001 0.00001 3.11289 + D9 3.10221 -0.00001 0.00000 0.00000 0.00000 3.10221 + D10 -0.03534 -0.00000 0.00000 0.00005 0.00005 -0.03529 + D11 -1.64603 -0.00001 0.00000 0.00015 0.00015 -1.64588 + D12 1.49960 -0.00001 0.00000 0.00020 0.00020 1.49980 + D13 -2.25482 0.00000 0.00000 0.00060 0.00060 -2.25422 + D14 1.64584 0.00001 0.00000 0.00038 0.00038 1.64622 + D15 0.13838 0.00000 0.00000 0.00026 0.00026 0.13864 + D16 -0.25324 0.00000 0.00000 0.00065 0.00065 -0.25259 + D17 -2.63576 0.00001 0.00000 0.00043 0.00043 -2.63533 + D18 2.13997 0.00000 0.00000 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-0.06586 + D89 -0.07220 -0.00000 0.00000 -0.00014 -0.00014 -0.07234 + D90 3.04994 -0.00000 0.00000 -0.00009 -0.00009 3.04985 + D91 3.10826 -0.00000 0.00000 0.00007 0.00007 3.10834 + D92 -0.03711 0.00000 0.00000 0.00008 0.00008 -0.03703 + D93 -0.01256 -0.00000 0.00000 0.00002 0.00002 -0.01254 + D94 3.12525 0.00000 0.00000 0.00002 0.00002 3.12528 + D95 0.13799 -0.00000 0.00000 -0.00009 -0.00009 0.13791 + D96 -3.09499 0.00000 0.00000 -0.00006 -0.00006 -3.09505 + D97 -3.02258 -0.00000 0.00000 -0.00004 -0.00004 -3.02262 + D98 0.02762 0.00000 0.00000 -0.00001 -0.00001 0.02762 + D99 -0.00774 -0.00000 0.00000 -0.00001 -0.00001 -0.00774 + D100 3.13963 0.00000 0.00000 -0.00001 -0.00001 3.13962 + D101 3.13764 -0.00000 0.00000 -0.00002 -0.00002 3.13762 + D102 0.00182 -0.00000 0.00000 -0.00002 -0.00002 0.00180 + D103 0.01313 0.00000 0.00000 -0.00001 -0.00001 0.01312 + D104 -3.12463 0.00000 0.00000 -0.00001 -0.00001 -3.12464 + D105 -3.13425 -0.00000 0.00000 -0.00001 -0.00001 -3.13426 + D106 0.01118 0.00000 0.00000 -0.00001 -0.00001 0.01117 + D107 0.00144 0.00000 0.00000 0.00002 0.00002 0.00145 + D108 -3.11825 0.00000 0.00000 0.00001 0.00001 -3.11824 + D109 3.13925 -0.00000 0.00000 0.00002 0.00002 3.13927 + D110 0.01957 0.00000 0.00000 0.00001 0.00001 0.01958 + D111 3.01744 0.00000 0.00000 0.00002 0.00002 3.01746 + D112 -0.02181 -0.00000 0.00000 -0.00001 -0.00001 -0.02182 + D113 -0.14497 -0.00000 0.00000 0.00002 0.00002 -0.14495 + D114 3.09897 -0.00000 0.00000 -0.00000 -0.00000 3.09897 + D115 -2.27915 -0.00000 0.00000 0.00008 0.00008 -2.27907 + D116 1.97285 -0.00000 0.00000 0.00011 0.00011 1.97295 + D117 -0.13895 -0.00000 0.00000 0.00008 0.00008 -0.13887 + D118 0.88366 -0.00000 0.00000 0.00007 0.00007 0.88373 + D119 -1.14753 -0.00000 0.00000 0.00010 0.00010 -1.14743 + D120 3.02386 0.00000 0.00000 0.00007 0.00007 3.02393 + Item Value Threshold Converged? + Maximum Force 0.000026 0.000450 YES + RMS Force 0.000004 0.000300 YES + Maximum Displacement 0.001836 0.001800 NO + RMS Displacement 0.000400 0.001200 YES + Predicted change in Energy=-1.905576D-08 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 08:15:30 2023, MaxMem= 4718592000 cpu: 21.9 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.433593 -0.939741 -2.190066 + 2 6 0 0.939419 -0.720033 -2.317115 + 3 6 0 1.824568 -1.484106 -1.563085 + 4 6 0 1.368307 -2.475169 -0.683515 + 5 6 0 -0.011501 -2.653567 -0.555116 + 6 6 0 -0.916569 -1.892106 -1.295676 + 7 1 0 1.316613 0.037966 -3.005906 + 8 1 0 2.898988 -1.308231 -1.666929 + 9 6 0 2.340447 -3.323184 0.082391 + 10 1 0 1.838719 -3.899919 0.871263 + 11 1 0 2.846592 -4.040782 -0.583908 + 12 1 0 3.125292 -2.708925 0.550506 + 13 1 0 -0.409301 -3.390445 0.147164 + 14 1 0 -1.987229 -2.055956 -1.166526 + 15 53 0 -1.766307 0.159406 -3.357693 + 16 35 0 -2.637061 -1.985679 2.186808 + 17 28 0 -1.428210 -0.234803 1.328128 + 18 7 0 -1.714360 1.388850 0.234572 + 19 6 0 -2.908849 1.861115 -0.158160 + 20 6 0 -2.992866 3.021142 -0.933123 + 21 6 0 -1.829533 3.677755 -1.317283 + 22 6 0 -0.600599 3.166416 -0.917516 + 23 6 0 -0.579766 2.015673 -0.131114 + 24 6 0 0.657173 1.404180 0.394956 + 25 6 0 1.939075 1.863778 0.093063 + 26 6 0 3.028145 1.231927 0.679970 + 27 6 0 2.806832 0.171971 1.553283 + 28 6 0 1.499653 -0.247950 1.812245 + 29 7 0 0.457940 0.362586 1.223592 + 30 6 0 -4.117049 1.089898 0.253882 + 31 1 0 -3.973079 3.392890 -1.235573 + 32 1 0 -1.878404 4.581174 -1.928724 + 33 1 0 0.325925 3.662292 -1.205367 + 34 1 0 2.084657 2.698808 -0.591634 + 35 1 0 4.044235 1.567738 0.461766 + 36 1 0 3.640032 -0.335138 2.042792 + 37 6 0 1.192141 -1.357894 2.759820 + 38 1 0 -4.133915 0.944979 1.344620 + 39 1 0 -4.086327 0.079759 -0.183916 + 40 1 0 -5.040837 1.589616 -0.064162 + 41 1 0 0.507153 -2.083561 2.296439 + 42 1 0 0.659192 -0.964976 3.639905 + 43 1 0 2.104254 -1.867751 3.094941 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396271 0.000000 + 3 C 2.405978 1.391351 0.000000 + 4 C 2.806079 2.435795 1.401436 0.000000 + 5 C 2.405914 2.783423 2.398914 1.397205 0.000000 + 6 C 1.392911 2.421112 2.784206 2.436260 1.395493 + 7 H 2.164423 1.091454 2.157882 3.422283 3.874869 + 8 H 3.393457 2.146772 1.093661 2.161442 3.393671 + 9 C 4.305829 3.807480 2.521097 1.500266 2.527144 + 10 H 4.826779 4.591968 3.429636 2.160679 2.647879 + 11 H 4.791223 4.203415 2.922313 2.155549 3.177088 + 12 H 4.827671 4.117886 2.767550 2.159733 3.326400 + 13 H 3.386619 3.875928 3.398419 2.165097 1.092900 + 14 H 2.169645 3.416697 3.874800 3.415943 2.152781 + 15 I 2.085091 3.029384 4.337757 4.890605 4.341267 + 16 Br 5.010618 5.888836 5.849736 4.951901 3.854581 + 17 Ni 3.723425 4.373661 4.527741 4.109313 3.376995 + 18 N 3.597440 4.242763 4.899945 5.027561 4.456959 + 19 C 4.254448 5.112003 5.964022 6.113381 5.379085 + 20 C 4.880407 5.601311 6.625842 7.020795 6.421351 + 21 C 4.902210 5.292191 6.329113 6.963211 6.631122 + 22 C 4.302069 4.408516 5.284462 5.979868 5.860936 + 23 C 3.604875 3.817146 4.481051 4.926235 4.722765 + 24 C 3.655965 3.456482 3.679529 4.088785 4.220791 + 25 C 4.324575 3.672103 3.736878 4.444694 4.962992 + 26 C 4.993684 4.141913 3.722463 4.284474 5.085465 + 27 C 5.074339 4.388949 3.663219 3.752328 4.513536 + 28 C 4.498278 4.193845 3.609224 3.347621 3.697970 + 29 N 3.760844 3.733696 3.611580 3.538174 3.532897 + 30 C 4.864171 5.954304 6.725301 6.608899 5.614582 + 31 H 5.675447 6.497576 7.583209 7.954199 7.260631 + 32 H 5.712818 6.016126 7.115709 7.866617 7.596948 + 33 H 4.767096 4.562579 5.372086 6.247185 6.358205 + 34 H 4.704849 3.997165 4.302108 5.224140 5.748316 + 35 H 5.776730 4.753521 4.282603 4.981702 5.941587 + 36 H 5.905680 5.142980 4.197426 4.144058 5.045586 + 37 C 5.226781 5.123085 4.370744 3.624347 3.757170 + 38 H 5.453307 6.474510 7.061071 6.788607 5.792481 + 39 H 4.290278 5.518000 6.267891 6.044029 4.920678 + 40 H 5.669551 6.795125 7.669962 7.614670 6.598474 + 41 H 4.724622 4.830211 4.121996 3.126510 2.953858 + 42 H 5.931558 5.968635 5.357117 4.634165 4.571584 + 43 H 5.935754 5.653711 4.682159 3.897089 4.291485 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411330 0.000000 + 8 H 3.877785 2.471643 0.000000 + 9 C 3.815128 4.677943 2.726193 0.000000 + 10 H 4.039623 5.550854 3.779344 1.098486 0.000000 + 11 H 4.391447 4.984286 2.939816 1.102308 1.775717 + 12 H 4.517989 4.844048 2.632523 1.101103 1.782308 + 13 H 2.141058 4.967357 4.309446 2.751332 2.416087 + 14 H 1.090798 4.322408 4.968362 4.679149 4.710697 + 15 I 3.030292 3.105301 5.174709 6.389682 6.881744 + 16 Br 3.885427 6.833079 6.779238 5.567142 5.042577 + 17 Ni 3.145279 5.137345 5.370965 5.029188 4.930987 + 18 N 3.707129 4.638145 5.672119 6.218351 6.403189 + 19 C 4.398840 5.411844 6.786171 7.381730 7.535824 + 20 C 5.346257 5.636255 7.348189 8.350207 8.631403 + 21 C 5.644229 5.098798 6.880495 8.268069 8.698675 + 22 C 5.082469 4.221880 5.729851 7.194753 7.686553 + 23 C 4.091501 3.971399 5.050623 6.089058 6.469008 + 24 C 4.024973 3.723878 4.078514 5.027831 5.454942 + 25 C 4.918329 3.650295 3.752418 5.202479 5.816861 + 26 C 5.405880 4.235631 3.460784 4.645328 5.271355 + 27 C 5.122567 4.798428 3.545314 3.820621 4.240599 + 28 C 4.266210 4.830096 3.897048 3.627174 3.786462 + 29 N 3.649606 4.327973 4.135874 4.293143 4.494401 + 30 C 4.640749 6.423197 7.659328 7.823295 7.794267 + 31 H 6.105493 6.509257 8.337380 9.311460 9.560377 + 32 H 6.574895 5.657667 7.587958 9.182710 9.673980 + 33 H 5.692389 4.166430 5.616030 7.383326 7.986738 + 34 H 5.529876 3.674055 4.227973 6.064992 6.763413 + 35 H 6.298309 4.669569 3.756878 5.193067 5.909929 + 36 H 5.859363 5.570174 3.906160 3.802699 4.162316 + 37 C 4.602075 5.933593 4.744671 3.514200 3.232121 + 38 H 5.037016 7.032638 7.975469 7.856704 7.705159 + 39 H 3.895077 6.095665 7.274645 7.276974 7.215082 + 40 H 5.536118 7.174862 8.602744 8.867944 8.850893 + 41 H 3.868711 5.768099 4.693645 3.130437 2.665212 + 42 H 5.263322 6.753140 5.770355 4.587338 4.203636 + 43 H 5.329492 6.439913 4.860049 3.354032 3.024064 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.771556 0.000000 + 13 H 3.399742 3.622223 0.000000 + 14 H 5.257833 5.432536 2.448775 0.000000 + 15 I 6.827467 6.886878 5.169810 3.123756 0.000000 + 16 Br 6.478485 6.033679 3.331130 3.416441 6.008419 + 17 Ni 6.034509 5.240263 3.520075 3.138853 4.714513 + 18 N 7.138144 6.349316 4.955046 3.728837 3.797184 + 19 C 8.254620 7.602522 5.824075 4.148449 3.799767 + 20 C 9.170168 8.512736 6.996447 5.180994 3.946203 + 21 C 9.054269 8.296301 7.356705 5.737860 4.067683 + 22 C 7.996132 7.110343 6.645492 5.409059 4.044187 + 23 C 6.973206 6.042672 5.415959 4.430711 3.906971 + 24 C 5.949735 4.799317 4.918048 4.626406 4.637359 + 25 C 6.012129 4.746154 5.755402 5.689178 5.342514 + 26 C 5.425110 3.944175 5.785001 6.274847 6.359229 + 27 C 4.724029 3.067008 5.001148 5.945085 6.710547 + 28 C 4.684161 3.207972 4.036319 4.929534 6.128678 + 29 N 5.325633 4.123347 3.999506 4.188181 5.096737 + 30 C 8.690113 8.183553 5.816550 4.055870 4.408546 + 31 H 10.109009 9.529380 7.786277 5.799852 4.452937 + 32 H 9.923319 9.183088 8.367454 6.681638 4.648285 + 33 H 8.128796 7.177183 7.218795 6.168513 4.613041 + 34 H 6.782528 5.624143 6.621530 6.286378 5.378621 + 35 H 5.829518 4.375178 6.672071 7.222261 7.094650 + 36 H 4.610954 2.850744 5.415294 6.702761 7.657566 + 37 C 4.595173 3.231629 3.677207 5.100184 6.962656 + 38 H 8.792299 8.165643 5.839739 4.463151 5.323011 + 39 H 8.074913 7.766825 5.066799 3.151668 3.932137 + 40 H 9.704796 9.248834 6.804175 4.881590 4.859567 + 41 H 4.195246 3.208429 2.677165 4.267883 6.493745 + 42 H 5.664442 4.320578 4.384498 5.594244 7.490905 + 43 H 4.336711 2.867794 4.162445 5.910648 7.792759 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.294388 0.000000 + 18 N 4.006252 1.978383 0.000000 + 19 C 4.513377 2.965505 1.343160 0.000000 + 20 C 5.910062 4.261758 2.379593 1.397601 0.000000 + 21 C 6.708595 4.739976 2.767780 2.410119 1.389987 + 22 C 6.350440 4.158864 2.393222 2.758342 2.396725 + 23 C 5.061230 2.813164 1.346825 2.334363 2.734454 + 24 C 5.055083 2.811744 2.377000 3.637478 4.207273 + 25 C 6.335859 4.155483 3.686891 4.854430 5.168809 + 26 C 6.687160 4.736086 4.765958 6.028784 6.485054 + 27 C 5.890057 4.260486 4.864254 6.200908 6.923618 + 28 C 4.502488 2.967647 3.936756 5.269302 6.197317 + 29 N 4.002645 1.981254 2.598128 3.935747 4.860802 + 30 C 3.922466 3.184131 2.421293 1.491409 2.530311 + 31 H 6.513574 5.119480 3.358469 2.154005 1.091096 + 32 H 7.786959 5.831244 3.859753 3.405207 2.160312 + 33 H 7.223969 4.968193 3.377088 3.847681 3.391100 + 34 H 7.208244 4.963044 4.102577 5.081805 5.099192 + 35 H 7.761588 5.826439 5.765850 6.986827 7.319760 + 36 H 6.492066 5.119365 5.908580 7.249522 8.007248 + 37 C 3.922402 3.190191 4.729612 5.974508 7.094228 + 38 H 3.396854 2.951778 2.698791 2.144397 3.286420 + 39 H 3.462187 3.074217 2.741365 2.135497 3.226252 + 40 H 4.860838 4.279959 3.345893 2.151260 2.645477 + 41 H 3.147646 2.846254 4.609127 5.766680 6.981274 + 42 H 3.744143 3.199174 4.771849 5.928154 7.080907 + 43 H 4.828942 4.273927 5.776589 7.044027 8.130634 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389806 0.000000 + 23 C 2.394041 1.393941 0.000000 + 24 C 3.779499 2.531807 1.476716 0.000000 + 25 C 4.413841 3.027884 2.533355 1.394862 0.000000 + 26 C 5.793800 4.411574 3.780097 2.394245 1.389161 + 27 C 6.482789 5.165475 4.207787 2.735158 2.397385 + 28 C 6.024001 4.849799 3.636566 2.334098 2.758273 + 29 N 4.762239 3.683247 2.375870 1.345827 2.392787 + 30 C 3.794509 4.248473 3.676636 4.786635 6.107486 + 31 H 2.163935 3.395007 3.825066 5.296492 6.249562 + 32 H 1.091977 2.157978 3.391115 4.682086 5.103432 + 33 H 2.158416 1.089586 2.164636 2.787442 2.742778 + 34 H 4.099486 2.745079 2.788889 2.164979 1.089624 + 35 H 6.489864 5.102222 4.683325 3.391666 2.157609 + 36 H 7.570308 6.245579 5.297063 3.825969 3.395575 + 37 C 7.149199 6.099680 4.783107 3.675300 4.248373 + 38 H 4.456901 4.747248 3.994515 4.905839 6.268317 + 39 H 4.395818 4.713377 4.005811 4.958828 6.290064 + 40 H 4.030275 4.788552 4.481871 5.719484 6.987064 + 41 H 7.191095 6.254508 4.886525 3.975233 4.742019 + 42 H 7.233424 6.278977 4.963856 4.017785 4.713813 + 43 H 8.105248 6.982756 5.717725 4.482131 4.791958 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391101 0.000000 + 28 C 2.410056 1.397180 0.000000 + 29 N 2.767170 2.379563 1.343292 0.000000 + 30 C 7.159296 7.104305 5.980441 4.732847 0.000000 + 31 H 7.573387 8.007448 7.245392 5.904588 2.746448 + 32 H 6.488217 7.315523 6.980441 5.761257 4.686610 + 33 H 4.094284 5.093859 5.076772 4.099431 5.337287 + 34 H 2.158445 3.392214 3.847629 3.376268 6.462558 + 35 H 1.092163 2.161190 3.405204 3.859310 8.177903 + 36 H 2.165037 1.091330 2.154525 3.359110 8.087226 + 37 C 3.795242 2.530503 1.491455 2.420558 6.360731 + 38 H 7.198555 6.986777 5.777443 4.630223 1.100452 + 39 H 7.258753 7.109289 5.940978 4.765651 1.101359 + 40 H 8.111112 8.137061 7.048090 5.779314 1.097386 + 41 H 4.467755 3.305787 2.142188 2.671527 5.968762 + 42 H 4.381727 3.202967 2.135613 2.764325 6.204848 + 43 H 4.036541 2.651564 2.152814 3.344653 7.451437 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506021 0.000000 + 33 H 4.307542 2.495326 0.000000 + 34 H 6.131278 4.586607 2.097167 0.000000 + 35 H 8.395800 7.062074 4.581738 2.495779 0.000000 + 36 H 9.088747 8.390245 6.124810 4.308622 2.506783 + 37 C 8.075433 8.165980 6.455642 5.337197 4.687730 + 38 H 3.560271 5.387395 5.811746 6.745046 8.249206 + 39 H 3.477879 5.308674 5.774588 6.716152 8.290779 + 40 H 2.400856 4.735715 5.865192 7.230575 9.100308 + 41 H 7.908166 8.243881 6.731294 5.805217 5.404531 + 42 H 8.013689 8.258862 6.708155 5.775915 5.289019 + 43 H 9.130261 9.093262 7.227481 5.868960 4.743387 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.748151 0.000000 + 38 H 7.909514 5.972679 0.000000 + 39 H 8.051521 6.212459 1.757069 0.000000 + 40 H 9.137912 7.450685 1.795197 1.790279 0.000000 + 41 H 3.596700 1.100238 5.622946 5.650855 7.060089 + 42 H 3.439894 1.101349 5.647136 6.183286 7.261983 + 43 H 2.411335 1.097365 7.063274 7.270969 8.543164 + 41 42 43 + 41 H 0.000000 + 42 H 1.754780 0.000000 + 43 H 1.798586 1.788908 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 9.07D-04 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.917398 -1.208538 -1.444489 + 2 6 0 0.543785 -2.482279 -1.011393 + 3 6 0 -0.774711 -2.896943 -1.171017 + 4 6 0 -1.735178 -2.066345 -1.764005 + 5 6 0 -1.340027 -0.786546 -2.161690 + 6 6 0 -0.024810 -0.347931 -2.002879 + 7 1 0 1.278928 -3.150016 -0.558663 + 8 1 0 -1.061773 -3.895821 -0.830530 + 9 6 0 -3.139451 -2.550965 -1.973658 + 10 1 0 -3.812986 -1.728747 -2.251113 + 11 1 0 -3.180410 -3.301408 -2.780034 + 12 1 0 -3.537015 -3.030987 -1.065941 + 13 1 0 -2.066842 -0.094572 -2.594522 + 14 1 0 0.246885 0.659391 -2.321193 + 15 53 0 2.903047 -0.598732 -1.262996 + 16 35 0 -2.034725 2.811842 -0.967208 + 17 28 0 -1.043613 1.316888 0.463535 + 18 7 0 0.695828 1.031406 1.361778 + 19 6 0 1.726046 1.893178 1.352971 + 20 6 0 2.913339 1.585999 2.023242 + 21 6 0 3.034833 0.369953 2.685463 + 22 6 0 1.966063 -0.518338 2.670329 + 23 6 0 0.800907 -0.150177 1.999553 + 24 6 0 -0.416525 -0.984620 1.952067 + 25 6 0 -0.502389 -2.263732 2.501740 + 26 6 0 -1.714400 -2.938819 2.430643 + 27 6 0 -2.801597 -2.317412 1.824822 + 28 6 0 -2.653039 -1.036790 1.286260 + 29 7 0 -1.469745 -0.403994 1.348038 + 30 6 0 1.547151 3.163515 0.592353 + 31 1 0 3.735900 2.302744 2.010601 + 32 1 0 3.958635 0.112396 3.207640 + 33 1 0 2.035921 -1.477936 3.181691 + 34 1 0 0.363638 -2.726352 2.974244 + 35 1 0 -1.812338 -3.942365 2.850315 + 36 1 0 -3.771425 -2.814481 1.766888 + 37 6 0 -3.785221 -0.303676 0.649749 + 38 1 0 0.643221 3.694435 0.927059 + 39 1 0 1.389800 2.944072 -0.475391 + 40 1 0 2.419158 3.821382 0.697575 + 41 1 0 -3.486442 0.092056 -0.332417 + 42 1 0 -4.053037 0.575648 1.256407 + 43 1 0 -4.670346 -0.943058 0.540408 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1762108 0.1330144 0.1184255 + Leave Link 202 at Tue Dec 19 08:15:30 2023, MaxMem= 4718592000 cpu: 0.3 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.2684685624 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0723178519 Hartrees. + Nuclear repulsion after empirical dispersion term = 3606.1961507105 Hartrees. + No density basis found on file 724. + Leave Link 301 at Tue Dec 19 08:15:30 2023, MaxMem= 4718592000 cpu: 0.7 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24501 LenP2D= 63774. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 08:15:31 2023, MaxMem= 4718592000 cpu: 20.9 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 08:15:31 2023, MaxMem= 4718592000 cpu: 2.3 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000139 0.000020 -0.000297 Ang= 0.04 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + Leave Link 401 at Tue Dec 19 08:15:32 2023, MaxMem= 4718592000 cpu: 14.2 elap: 0.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.26025659997 + DIIS: error= 2.63D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.26025659997 IErMin= 1 ErrMin= 2.63D-05 + ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-07 BMatP= 8.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.470 Goal= None Shift= 0.000 + Gap= 0.444 Goal= None Shift= 0.000 + RMSDP=1.43D-06 MaxDP=4.74D-05 OVMax= 9.23D-05 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.43D-06 CP: 1.00D+00 + E= -5223.26025686590 Delta-E= -0.000000265933 Rises=F Damp=F + DIIS: error= 2.42D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.26025686590 IErMin= 2 ErrMin= 2.42D-06 + ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 8.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.361D-01 0.104D+01 + Coeff: -0.361D-01 0.104D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.77D-07 MaxDP=1.49D-05 DE=-2.66D-07 OVMax= 3.86D-05 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.75D-07 CP: 1.00D+00 1.03D+00 + E= -5223.26025686384 Delta-E= 0.000000002059 Rises=F Damp=F + DIIS: error= 3.19D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -5223.26025686590 IErMin= 2 ErrMin= 2.42D-06 + ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-08 BMatP= 1.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.352D-01 0.647D+00 0.388D+00 + Coeff: -0.352D-01 0.647D+00 0.388D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.32D-07 MaxDP=1.11D-05 DE= 2.06D-09 OVMax= 2.71D-05 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.09D-07 CP: 1.00D+00 1.06D+00 4.68D-01 + E= -5223.26025687203 Delta-E= -0.000000008189 Rises=F Damp=F + DIIS: error= 6.81D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.26025687203 IErMin= 4 ErrMin= 6.81D-07 + ErrMax= 6.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 1.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.128D-01 0.190D+00 0.196D+00 0.627D+00 + Coeff: -0.128D-01 0.190D+00 0.196D+00 0.627D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=6.05D-08 MaxDP=3.29D-06 DE=-8.19D-09 OVMax= 1.17D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.43D-08 CP: 1.00D+00 1.07D+00 5.15D-01 8.27D-01 + E= -5223.26025687248 Delta-E= -0.000000000449 Rises=F Damp=F + DIIS: error= 3.21D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.26025687248 IErMin= 5 ErrMin= 3.21D-07 + ErrMax= 3.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-10 BMatP= 1.51D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.130D-02-0.261D-02 0.493D-01 0.377D+00 0.577D+00 + Coeff: -0.130D-02-0.261D-02 0.493D-01 0.377D+00 0.577D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.39D-08 MaxDP=3.22D-06 DE=-4.49D-10 OVMax= 1.03D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.67D-08 CP: 1.00D+00 1.07D+00 5.32D-01 9.99D-01 8.73D-01 + E= -5223.26025687261 Delta-E= -0.000000000133 Rises=F Damp=F + DIIS: error= 2.89D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.26025687261 IErMin= 6 ErrMin= 2.89D-07 + ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 4.33D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.140D-02-0.363D-01 0.164D-02 0.163D+00 0.401D+00 0.470D+00 + Coeff: 0.140D-02-0.363D-01 0.164D-02 0.163D+00 0.401D+00 0.470D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.84D-08 MaxDP=1.84D-06 DE=-1.33D-10 OVMax= 7.64D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.42D-08 CP: 1.00D+00 1.07D+00 5.42D-01 1.05D+00 1.05D+00 + CP: 1.01D+00 + E= -5223.26025687272 Delta-E= -0.000000000113 Rises=F Damp=F + DIIS: error= 2.69D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.26025687272 IErMin= 7 ErrMin= 2.69D-07 + ErrMax= 2.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 1.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.209D-02-0.382D-01-0.185D-01 0.130D-01 0.187D+00 0.481D+00 + Coeff-Com: 0.374D+00 + Coeff: 0.209D-02-0.382D-01-0.185D-01 0.130D-01 0.187D+00 0.481D+00 + Coeff: 0.374D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.48D-08 MaxDP=2.60D-06 DE=-1.13D-10 OVMax= 7.27D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 9.37D-09 CP: 1.00D+00 1.07D+00 5.47D-01 1.09D+00 1.18D+00 + CP: 1.27D+00 1.20D+00 + E= -5223.26025687272 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 2.29D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -5223.26025687272 IErMin= 8 ErrMin= 2.29D-07 + ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-11 BMatP= 1.52D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D-02-0.723D-02-0.237D-01-0.157D+00-0.214D+00 0.721D-01 + Coeff-Com: 0.387D+00 0.941D+00 + Coeff: 0.108D-02-0.723D-02-0.237D-01-0.157D+00-0.214D+00 0.721D-01 + Coeff: 0.387D+00 0.941D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.03D-08 MaxDP=5.27D-06 DE= 1.82D-12 OVMax= 1.68D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 9.81D-09 CP: 1.00D+00 1.07D+00 5.59D-01 1.18D+00 1.42D+00 + CP: 1.96D+00 2.11D+00 1.59D+00 + E= -5223.26025687295 Delta-E= -0.000000000227 Rises=F Damp=F + DIIS: error= 1.69D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.26025687295 IErMin= 9 ErrMin= 1.69D-07 + ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-11 BMatP= 4.90D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.754D-03 0.251D-01-0.498D-02-0.142D+00-0.332D+00-0.333D+00 + Coeff-Com: -0.442D-01 0.793D+00 0.104D+01 + Coeff: -0.754D-03 0.251D-01-0.498D-02-0.142D+00-0.332D+00-0.333D+00 + Coeff: -0.442D-01 0.793D+00 0.104D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.85D-08 MaxDP=7.33D-06 DE=-2.27D-10 OVMax= 2.21D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.08D-08 CP: 1.00D+00 1.07D+00 5.68D-01 1.27D+00 1.74D+00 + CP: 2.74D+00 3.00D+00 2.91D+00 1.65D+00 + E= -5223.26025687298 Delta-E= -0.000000000033 Rises=F Damp=F + DIIS: error= 8.97D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.26025687298 IErMin=10 ErrMin= 8.97D-08 + ErrMax= 8.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-12 BMatP= 2.77D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.855D-03 0.159D-01 0.758D-02-0.202D-02-0.761D-01-0.199D+00 + Coeff-Com: -0.228D+00-0.235D-01 0.541D+00 0.966D+00 + Coeff: -0.855D-03 0.159D-01 0.758D-02-0.202D-02-0.761D-01-0.199D+00 + Coeff: -0.228D+00-0.235D-01 0.541D+00 0.966D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.61D-08 MaxDP=5.20D-06 DE=-3.27D-11 OVMax= 1.51D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.35D-08 CP: 1.00D+00 1.07D+00 5.71D-01 1.32D+00 1.90D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 2.59D+00 2.13D+00 + E= -5223.26025687305 Delta-E= -0.000000000069 Rises=F Damp=F + DIIS: error= 5.67D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.26025687305 IErMin=11 ErrMin= 5.67D-08 + ErrMax= 5.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-12 BMatP= 9.83D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.644D-04-0.396D-02 0.587D-02 0.620D-01 0.114D+00 0.511D-01 + Coeff-Com: -0.767D-01-0.385D+00-0.211D+00 0.462D+00 0.982D+00 + Coeff: -0.644D-04-0.396D-02 0.587D-02 0.620D-01 0.114D+00 0.511D-01 + Coeff: -0.767D-01-0.385D+00-0.211D+00 0.462D+00 0.982D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.69D-08 MaxDP=3.35D-06 DE=-6.91D-11 OVMax= 9.36D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 5.71D-09 CP: 1.00D+00 1.07D+00 5.73D-01 1.34D+00 1.97D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.64D+00 + E= -5223.26025687302 Delta-E= 0.000000000033 Rises=F Damp=F + DIIS: error= 3.56D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -5223.26025687305 IErMin=12 ErrMin= 3.56D-08 + ErrMax= 3.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 3.81D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D-03-0.803D-02 0.136D-02 0.404D-01 0.972D-01 0.101D+00 + Coeff-Com: 0.103D-01-0.228D+00-0.317D+00-0.179D-01 0.645D+00 0.674D+00 + Coeff: 0.247D-03-0.803D-02 0.136D-02 0.404D-01 0.972D-01 0.101D+00 + Coeff: 0.103D-01-0.228D+00-0.317D+00-0.179D-01 0.645D+00 0.674D+00 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=7.79D-09 MaxDP=1.46D-06 DE= 3.27D-11 OVMax= 3.98D-06 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 5.19D-09 CP: 1.00D+00 1.07D+00 5.73D-01 1.34D+00 1.99D+00 + CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.91D+00 1.75D+00 + E= -5223.26025687301 Delta-E= 0.000000000013 Rises=F Damp=F + DIIS: error= 2.58D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=11 EnMin= -5223.26025687305 IErMin=13 ErrMin= 2.58D-08 + ErrMax= 2.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-13 BMatP= 2.08D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.116D-03-0.138D-02-0.160D-02-0.867D-02-0.129D-01 0.156D-01 + Coeff-Com: 0.166D-01 0.816D-01-0.242D-01-0.176D+00-0.163D+00 0.244D+00 + Coeff-Com: 0.103D+01 + Coeff: 0.116D-03-0.138D-02-0.160D-02-0.867D-02-0.129D-01 0.156D-01 + Coeff: 0.166D-01 0.816D-01-0.242D-01-0.176D+00-0.163D+00 0.244D+00 + Coeff: 0.103D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=5.33D-09 MaxDP=8.54D-07 DE= 1.27D-11 OVMax= 2.77D-06 + + SCF Done: E(UPBE1PBE) = -5223.26025687 A.U. after 13 cycles + NFock= 13 Conv=0.53D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + = 0.00000000000 + KE= 5.024884200703D+03 PE=-1.955540355891D+04 EE= 5.701062950627D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7794, after 0.7504 + Leave Link 502 at Tue Dec 19 08:16:45 2023, MaxMem= 4718592000 cpu: 2596.5 elap: 73.2 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24501 LenP2D= 63774. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Tue Dec 19 08:16:46 2023, MaxMem= 4718592000 cpu: 27.6 elap: 0.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 08:16:46 2023, MaxMem= 4718592000 cpu: 0.3 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 08:17:01 2023, MaxMem= 4718592000 cpu: 529.0 elap: 14.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 9.03949581D-01-2.57872956D+00 2.07510309D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000010945 0.000000752 -0.000003811 + 2 6 -0.000001009 -0.000002853 0.000004209 + 3 6 0.000011613 0.000001512 0.000004110 + 4 6 0.000010110 -0.000004398 -0.000001985 + 5 6 -0.000013290 0.000005404 -0.000004189 + 6 6 0.000015912 0.000007769 0.000002880 + 7 1 0.000001795 0.000001104 -0.000004610 + 8 1 -0.000000841 0.000002330 -0.000003358 + 9 6 -0.000001625 -0.000005670 -0.000005171 + 10 1 0.000001927 0.000002108 0.000001287 + 11 1 -0.000000108 0.000001265 0.000004299 + 12 1 0.000003152 0.000001678 0.000001942 + 13 1 0.000000010 -0.000007289 0.000003671 + 14 1 -0.000020823 -0.000005370 0.000003338 + 15 53 -0.000004811 0.000000050 -0.000003135 + 16 35 -0.000001882 0.000000988 0.000007783 + 17 28 -0.000001978 0.000009507 -0.000009359 + 18 7 -0.000000620 -0.000013727 0.000007155 + 19 6 -0.000004484 0.000004478 -0.000004368 + 20 6 0.000000254 -0.000003029 -0.000000092 + 21 6 0.000000416 0.000000651 -0.000001428 + 22 6 -0.000003731 0.000001052 -0.000001417 + 23 6 0.000001531 0.000001281 0.000001666 + 24 6 -0.000002072 0.000003206 -0.000000116 + 25 6 -0.000002322 0.000000315 -0.000000439 + 26 6 0.000001942 0.000001530 -0.000000222 + 27 6 -0.000000873 0.000001036 0.000003327 + 28 6 0.000002980 0.000003172 -0.000004658 + 29 7 0.000001747 -0.000010255 0.000000678 + 30 6 -0.000000410 0.000000018 0.000000815 + 31 1 -0.000000303 -0.000001344 -0.000000625 + 32 1 -0.000000857 -0.000000281 -0.000001061 + 33 1 -0.000000816 -0.000000256 -0.000000040 + 34 1 -0.000000167 -0.000000163 -0.000000444 + 35 1 -0.000000507 0.000000726 -0.000000056 + 36 1 -0.000000270 0.000000806 0.000000069 + 37 6 -0.000002365 0.000000393 0.000000126 + 38 1 0.000000450 -0.000000476 -0.000001340 + 39 1 -0.000000133 -0.000000732 -0.000000064 + 40 1 0.000000176 -0.000001512 0.000000187 + 41 1 -0.000000605 0.000002015 0.000001435 + 42 1 0.000002645 0.000001708 0.000001826 + 43 1 -0.000000704 0.000000500 0.000001184 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000020823 RMS 0.000004421 + Leave Link 716 at Tue Dec 19 08:17:01 2023, MaxMem= 4718592000 cpu: 0.6 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000021879 RMS 0.000002852 + Search for a local minimum. + Step number 23 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 9 10 11 + 12 13 14 15 16 + 17 18 19 20 21 + 22 23 + DE= -4.42D-08 DEPred=-1.91D-08 R= 2.32D+00 + Trust test= 2.32D+00 RLast= 2.47D-03 DXMaxT set to 4.93D-01 + ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 + ITU= 0 1 0 + Eigenvalues --- 0.00049 0.00143 0.00210 0.00837 0.00866 + Eigenvalues --- 0.01179 0.01583 0.01632 0.01749 0.01791 + Eigenvalues --- 0.01862 0.01919 0.02020 0.02058 0.02076 + Eigenvalues --- 0.02086 0.02099 0.02113 0.02137 0.02158 + Eigenvalues --- 0.02166 0.02173 0.02190 0.02195 0.02206 + Eigenvalues --- 0.02211 0.02224 0.02226 0.02291 0.02325 + Eigenvalues --- 0.02573 0.03049 0.03703 0.05206 0.06192 + Eigenvalues --- 0.07100 0.07160 0.07214 0.07250 0.07495 + Eigenvalues --- 0.07580 0.09900 0.11272 0.12262 0.13088 + Eigenvalues --- 0.13942 0.14336 0.15659 0.15798 0.15985 + Eigenvalues --- 0.15993 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 + Eigenvalues --- 0.16010 0.16010 0.16031 0.16050 0.16069 + Eigenvalues --- 0.16194 0.17011 0.19981 0.21259 0.22051 + Eigenvalues --- 0.22105 0.22177 0.23195 0.23482 0.23769 + Eigenvalues --- 0.24361 0.24604 0.24874 0.24898 0.25012 + Eigenvalues --- 0.25253 0.26369 0.32446 0.33252 0.33269 + Eigenvalues --- 0.33340 0.33368 0.33456 0.33526 0.33543 + Eigenvalues --- 0.33675 0.33729 0.33863 0.33883 0.33980 + Eigenvalues --- 0.34192 0.34564 0.34567 0.34686 0.34737 + Eigenvalues --- 0.34810 0.34927 0.35341 0.35660 0.39674 + Eigenvalues --- 0.40370 0.41803 0.42160 0.42398 0.43606 + Eigenvalues --- 0.44234 0.44296 0.45579 0.46179 0.46336 + Eigenvalues --- 0.46484 0.47083 0.47157 0.49669 0.52855 + Eigenvalues --- 0.54801 0.54962 0.55735 + RFO step: Lambda=-1.95039853D-08 EMin= 4.89401218D-04 + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00027600 RMS(Int)= 0.00000002 + Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.10D-03 DCOld= 1.00D+10 DXMaxT= 4.93D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63857 0.00000 0.00000 -0.00002 -0.00002 2.63855 + R2 2.63222 0.00000 0.00000 0.00002 0.00002 2.63224 + R3 3.94025 0.00001 0.00000 0.00001 0.00001 3.94026 + R4 7.03625 0.00001 0.00000 0.00078 0.00078 7.03703 + R5 2.62927 0.00000 0.00000 0.00003 0.00003 2.62930 + R6 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 + R7 2.64833 0.00001 0.00000 -0.00002 -0.00002 2.64831 + R8 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 + R9 2.64033 0.00002 0.00000 0.00004 0.00004 2.64037 + R10 2.83509 0.00000 0.00000 0.00000 0.00000 2.83509 + R11 2.63710 0.00000 0.00000 -0.00002 -0.00002 2.63708 + R12 2.06528 0.00001 0.00000 0.00001 0.00001 2.06529 + R13 2.06131 0.00002 0.00000 0.00002 0.00002 2.06133 + R14 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07583 + R15 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 + R16 2.08078 0.00000 0.00000 0.00000 0.00000 2.08079 + R17 8.90914 -0.00000 0.00000 0.00090 0.00090 8.91004 + R18 4.33577 0.00000 0.00000 0.00004 0.00004 4.33580 + R19 3.73860 -0.00001 0.00000 -0.00014 -0.00014 3.73846 + R20 3.74403 -0.00000 0.00000 0.00001 0.00001 3.74404 + R21 2.53820 0.00000 0.00000 0.00002 0.00002 2.53822 + R22 2.54513 0.00000 0.00000 0.00000 0.00000 2.54513 + R23 2.64108 -0.00000 0.00000 -0.00001 -0.00001 2.64107 + R24 2.81835 -0.00000 0.00000 0.00000 0.00000 2.81836 + R25 2.62669 0.00000 0.00000 0.00001 0.00001 2.62670 + R26 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 + R27 2.62635 -0.00000 0.00000 -0.00001 -0.00001 2.62634 + R28 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 + R29 2.63417 0.00000 0.00000 0.00001 0.00001 2.63417 + R30 2.05902 -0.00000 0.00000 -0.00000 -0.00000 2.05902 + R31 2.79059 0.00000 0.00000 0.00000 0.00000 2.79059 + R32 2.63591 -0.00000 0.00000 0.00000 0.00000 2.63591 + R33 2.54324 0.00000 0.00000 0.00000 0.00000 2.54325 + R34 2.62513 0.00000 0.00000 0.00000 0.00000 2.62513 + R35 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 + R36 2.62880 0.00000 0.00000 0.00000 0.00000 2.62880 + R37 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 + R38 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64028 + R39 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 + R40 2.53845 -0.00000 0.00000 0.00000 0.00000 2.53845 + R41 2.81844 0.00000 0.00000 0.00000 0.00000 2.81844 + R42 2.07955 -0.00000 0.00000 -0.00000 -0.00000 2.07955 + R43 2.08127 -0.00000 0.00000 0.00000 0.00000 2.08127 + R44 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 + R45 2.07915 -0.00000 0.00000 -0.00000 -0.00000 2.07915 + R46 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 + R47 2.07372 -0.00000 0.00000 -0.00000 -0.00000 2.07372 + A1 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 + A2 2.08819 0.00000 0.00000 0.00003 0.00003 2.08822 + A3 1.89532 0.00001 0.00000 0.00001 0.00001 1.89533 + A4 2.09251 -0.00000 0.00000 -0.00003 -0.00003 2.09248 + A5 0.96443 -0.00000 0.00000 -0.00011 -0.00011 0.96431 + A6 2.08272 0.00000 0.00000 0.00001 0.00001 2.08273 + A7 2.10196 -0.00000 0.00000 0.00002 0.00002 2.10198 + A8 2.09848 -0.00000 0.00000 -0.00003 -0.00003 2.09845 + A9 2.11925 -0.00000 0.00000 -0.00001 -0.00001 2.11924 + A10 2.07741 -0.00000 0.00000 -0.00003 -0.00003 2.07738 + A11 2.08651 0.00001 0.00000 0.00004 0.00004 2.08655 + A12 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 + A13 2.10502 0.00000 0.00000 0.00002 0.00002 2.10504 + A14 2.11861 -0.00000 0.00000 -0.00002 -0.00002 2.11859 + A15 2.12005 0.00000 0.00000 0.00001 0.00001 2.12006 + A16 2.09971 -0.00000 0.00000 -0.00004 -0.00004 2.09966 + A17 2.06331 0.00000 0.00000 0.00004 0.00004 2.06335 + A18 2.08168 -0.00000 0.00000 -0.00001 -0.00001 2.08167 + A19 2.11655 0.00000 0.00000 -0.00000 -0.00000 2.11655 + A20 2.08495 0.00000 0.00000 0.00001 0.00001 2.08496 + A21 1.94704 0.00000 0.00000 -0.00001 -0.00001 1.94703 + A22 1.93576 0.00000 0.00000 0.00001 0.00001 1.93578 + A23 1.94290 0.00000 0.00000 -0.00000 -0.00000 1.94290 + A24 1.87761 -0.00000 0.00000 0.00001 0.00001 1.87762 + A25 1.88930 -0.00000 0.00000 -0.00001 -0.00001 1.88929 + A26 1.86800 -0.00000 0.00000 -0.00001 -0.00001 1.86800 + A27 1.92825 0.00000 0.00000 0.00015 0.00015 1.92840 + A28 1.23632 -0.00000 0.00000 -0.00011 -0.00011 1.23621 + A29 1.32114 -0.00000 0.00000 -0.00010 -0.00010 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Displacement 0.000276 0.001200 YES + Predicted change in Energy=-9.752235D-09 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3963 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.3929 -DE/DX = 0.0 ! + ! R3 R(1,15) 2.0851 -DE/DX = 0.0 ! + ! R4 R(1,17) 3.7234 -DE/DX = 0.0 ! + ! R5 R(2,3) 1.3914 -DE/DX = 0.0 ! + ! R6 R(2,7) 1.0915 -DE/DX = 0.0 ! + ! R7 R(3,4) 1.4014 -DE/DX = 0.0 ! + ! R8 R(3,8) 1.0937 -DE/DX = 0.0 ! + ! R9 R(4,5) 1.3972 -DE/DX = 0.0 ! + ! R10 R(4,9) 1.5003 -DE/DX = 0.0 ! + ! R11 R(5,6) 1.3955 -DE/DX = 0.0 ! + ! R12 R(5,13) 1.0929 -DE/DX = 0.0 ! + ! R13 R(6,14) 1.0908 -DE/DX = 0.0 ! + ! R14 R(9,10) 1.0985 -DE/DX = 0.0 ! + ! R15 R(9,11) 1.1023 -DE/DX = 0.0 ! + ! R16 R(9,12) 1.1011 -DE/DX = 0.0 ! + ! R17 R(15,17) 4.7145 -DE/DX = 0.0 ! + ! R18 R(16,17) 2.2944 -DE/DX = 0.0 ! + ! R19 R(17,18) 1.9784 -DE/DX = 0.0 ! + ! R20 R(17,29) 1.9813 -DE/DX = 0.0 ! + ! R21 R(18,19) 1.3432 -DE/DX = 0.0 ! + ! R22 R(18,23) 1.3468 -DE/DX = 0.0 ! + ! R23 R(19,20) 1.3976 -DE/DX = 0.0 ! + ! R24 R(19,30) 1.4914 -DE/DX = 0.0 ! + ! R25 R(20,21) 1.39 -DE/DX = 0.0 ! + ! R26 R(20,31) 1.0911 -DE/DX = 0.0 ! + ! R27 R(21,22) 1.3898 -DE/DX = 0.0 ! + ! R28 R(21,32) 1.092 -DE/DX = 0.0 ! + ! R29 R(22,23) 1.3939 -DE/DX = 0.0 ! + ! R30 R(22,33) 1.0896 -DE/DX = 0.0 ! + ! R31 R(23,24) 1.4767 -DE/DX = 0.0 ! + ! R32 R(24,25) 1.3949 -DE/DX = 0.0 ! + ! R33 R(24,29) 1.3458 -DE/DX = 0.0 ! + ! R34 R(25,26) 1.3892 -DE/DX = 0.0 ! + ! R35 R(25,34) 1.0896 -DE/DX = 0.0 ! + ! R36 R(26,27) 1.3911 -DE/DX = 0.0 ! + ! R37 R(26,35) 1.0922 -DE/DX = 0.0 ! + ! R38 R(27,28) 1.3972 -DE/DX = 0.0 ! + ! R39 R(27,36) 1.0913 -DE/DX = 0.0 ! + ! R40 R(28,29) 1.3433 -DE/DX = 0.0 ! + ! R41 R(28,37) 1.4915 -DE/DX = 0.0 ! + ! R42 R(30,38) 1.1005 -DE/DX = 0.0 ! + ! R43 R(30,39) 1.1014 -DE/DX = 0.0 ! + ! R44 R(30,40) 1.0974 -DE/DX = 0.0 ! + ! R45 R(37,41) 1.1002 -DE/DX = 0.0 ! + ! R46 R(37,42) 1.1013 -DE/DX = 0.0 ! + ! R47 R(37,43) 1.0974 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 120.4625 -DE/DX = 0.0 ! + ! A2 A(2,1,15) 119.6443 -DE/DX = 0.0 ! + ! A3 A(2,1,17) 108.594 -DE/DX = 0.0 ! + ! A4 A(6,1,15) 119.8921 -DE/DX = 0.0 ! + ! A5 A(6,1,17) 55.2577 -DE/DX = 0.0 ! + ! A6 A(1,2,3) 119.3313 -DE/DX = 0.0 ! + ! A7 A(1,2,7) 120.4332 -DE/DX = 0.0 ! + ! A8 A(3,2,7) 120.234 -DE/DX = 0.0 ! + ! A9 A(2,3,4) 121.424 -DE/DX = 0.0 ! + ! A10 A(2,3,8) 119.0267 -DE/DX = 0.0 ! + ! A11 A(4,3,8) 119.5482 -DE/DX = 0.0 ! + ! A12 A(3,4,5) 118.0007 -DE/DX = 0.0 ! + ! A13 A(3,4,9) 120.6089 -DE/DX = 0.0 ! + ! A14 A(5,4,9) 121.3875 -DE/DX = 0.0 ! + ! A15 A(4,5,6) 121.47 -DE/DX = 0.0 ! + ! A16 A(4,5,13) 120.3044 -DE/DX = 0.0 ! + ! A17 A(6,5,13) 118.219 -DE/DX = 0.0 ! + ! A18 A(1,6,5) 119.2713 -DE/DX = 0.0 ! + ! A19 A(1,6,14) 121.2696 -DE/DX = 0.0 ! + ! A20 A(5,6,14) 119.4587 -DE/DX = 0.0 ! + ! A21 A(4,9,10) 111.5572 -DE/DX = 0.0 ! + ! A22 A(4,9,11) 110.9111 -DE/DX = 0.0 ! + ! A23 A(4,9,12) 111.32 -DE/DX = 0.0 ! + ! A24 A(10,9,11) 107.579 -DE/DX = 0.0 ! + ! A25 A(10,9,12) 108.2487 -DE/DX = 0.0 ! + ! A26 A(11,9,12) 107.0287 -DE/DX = 0.0 ! + ! A27 A(1,17,16) 110.4805 -DE/DX = 0.0 ! + ! A28 A(1,17,18) 70.8362 -DE/DX = 0.0 ! + ! A29 A(1,17,29) 75.6957 -DE/DX = 0.0 ! + ! A30 A(15,17,16) 113.4532 -DE/DX = 0.0 ! + ! A31 A(15,17,18) 51.069 -DE/DX = 0.0 ! + ! A32 A(15,17,29) 89.4624 -DE/DX = 0.0 ! + ! A33 A(16,17,18) 139.1958 -DE/DX = 0.0 ! + ! A34 A(16,17,29) 138.7138 -DE/DX = 0.0 ! + ! A35 A(18,17,29) 82.0142 -DE/DX = 0.0 ! + ! A36 A(17,18,19) 125.3671 -DE/DX = 0.0 ! + ! A37 A(17,18,23) 114.2171 -DE/DX = 0.0 ! + ! A38 A(19,18,23) 120.4074 -DE/DX = 0.0 ! + ! A39 A(18,19,20) 120.4928 -DE/DX = 0.0 ! + ! A40 A(18,19,30) 117.2477 -DE/DX = 0.0 ! + ! A41 A(20,19,30) 122.2558 -DE/DX = 0.0 ! + ! A42 A(19,20,21) 119.6714 -DE/DX = 0.0 ! + ! A43 A(19,20,31) 119.3738 -DE/DX = 0.0 ! + ! A44 A(21,20,31) 120.9524 -DE/DX = 0.0 ! + ! A45 A(20,21,22) 119.128 -DE/DX = 0.0 ! + ! A46 A(20,21,32) 120.5384 -DE/DX = 0.0 ! + ! A47 A(22,21,32) 120.3331 -DE/DX = 0.0 ! + ! A48 A(21,22,23) 118.6346 -DE/DX = 0.0 ! + ! A49 A(21,22,33) 120.5628 -DE/DX = 0.0 ! + ! A50 A(23,22,33) 120.7996 -DE/DX = 0.0 ! + ! A51 A(18,23,22) 121.6546 -DE/DX = 0.0 ! + ! A52 A(18,23,24) 114.5942 -DE/DX = 0.0 ! + ! A53 A(22,23,24) 123.7341 -DE/DX = 0.0 ! + ! A54 A(23,24,25) 123.797 -DE/DX = 0.0 ! + ! A55 A(23,24,29) 114.5712 -DE/DX = 0.0 ! + ! A56 A(25,24,29) 121.6223 -DE/DX = 0.0 ! + ! A57 A(24,25,26) 118.6318 -DE/DX = 0.0 ! + ! A58 A(24,25,34) 120.7502 -DE/DX = 0.0 ! + ! A59 A(26,25,34) 120.6177 -DE/DX = 0.0 ! + ! A60 A(25,26,27) 119.1488 -DE/DX = 0.0 ! + ! A61 A(25,26,35) 120.3385 -DE/DX = 0.0 ! + ! A62 A(27,26,35) 120.5119 -DE/DX = 0.0 ! + ! A63 A(26,27,28) 119.6174 -DE/DX = 0.0 ! + ! A64 A(26,27,36) 120.943 -DE/DX = 0.0 ! + ! A65 A(28,27,36) 119.4393 -DE/DX = 0.0 ! + ! A66 A(27,28,29) 120.5117 -DE/DX = 0.0 ! + ! A67 A(27,28,37) 122.2983 -DE/DX = 0.0 ! + ! A68 A(29,28,37) 117.1787 -DE/DX = 0.0 ! + ! A69 A(17,29,24) 114.0026 -DE/DX = 0.0 ! + ! A70 A(17,29,28) 125.3172 -DE/DX = 0.0 ! + ! A71 A(24,29,28) 120.4492 -DE/DX = 0.0 ! + ! A72 A(19,30,38) 110.7538 -DE/DX = 0.0 ! + ! A73 A(19,30,39) 109.9901 -DE/DX = 0.0 ! + ! A74 A(19,30,40) 111.4942 -DE/DX = 0.0 ! + ! A75 A(38,30,39) 105.8811 -DE/DX = 0.0 ! + ! A76 A(38,30,40) 109.5316 -DE/DX = 0.0 ! + ! A77 A(39,30,40) 109.022 -DE/DX = 0.0 ! + ! A78 A(28,37,41) 110.5868 -DE/DX = 0.0 ! + ! A79 A(28,37,42) 109.9967 -DE/DX = 0.0 ! + ! A80 A(28,37,43) 111.6181 -DE/DX = 0.0 ! + ! A81 A(41,37,42) 105.6991 -DE/DX = 0.0 ! + ! A82 A(41,37,43) 109.856 -DE/DX = 0.0 ! + ! A83 A(42,37,43) 108.9013 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 1.4731 -DE/DX = 0.0 ! + ! D2 D(6,1,2,7) -178.9737 -DE/DX = 0.0 ! + ! D3 D(15,1,2,3) -178.1506 -DE/DX = 0.0 ! + ! D4 D(15,1,2,7) 1.4025 -DE/DX = 0.0 ! + ! D5 D(17,1,2,3) 61.4935 -DE/DX = 0.0 ! + ! D6 D(17,1,2,7) -118.9534 -DE/DX = 0.0 ! + ! D7 D(2,1,6,5) -1.8791 -DE/DX = 0.0 ! + ! D8 D(2,1,6,14) 178.3552 -DE/DX = 0.0 ! + ! D9 D(15,1,6,5) 177.7437 -DE/DX = 0.0 ! + ! D10 D(15,1,6,14) -2.022 -DE/DX = 0.0 ! + ! D11 D(17,1,6,5) -94.3019 -DE/DX = 0.0 ! + ! D12 D(17,1,6,14) 85.9324 -DE/DX = 0.0 ! + ! D13 D(2,1,17,16) -129.1574 -DE/DX = 0.0 ! + ! D14 D(2,1,17,18) 94.3217 -DE/DX = 0.0 ! + ! D15 D(2,1,17,29) 7.9436 -DE/DX = 0.0 ! + ! D16 D(6,1,17,16) -14.4725 -DE/DX = 0.0 ! + ! D17 D(6,1,17,18) -150.9934 -DE/DX = 0.0 ! + ! D18 D(6,1,17,29) 122.6285 -DE/DX = 0.0 ! + ! D19 D(1,2,3,4) 0.3508 -DE/DX = 0.0 ! + ! D20 D(1,2,3,8) 179.9656 -DE/DX = 0.0 ! + ! D21 D(7,2,3,4) -179.2032 -DE/DX = 0.0 ! + ! D22 D(7,2,3,8) 0.4115 -DE/DX = 0.0 ! + ! D23 D(2,3,4,5) -1.7013 -DE/DX = 0.0 ! + ! D24 D(2,3,4,9) 177.7001 -DE/DX = 0.0 ! + ! D25 D(8,3,4,5) 178.6859 -DE/DX = 0.0 ! + ! D26 D(8,3,4,9) -1.9127 -DE/DX = 0.0 ! + ! D27 D(3,4,5,6) 1.2821 -DE/DX = 0.0 ! + ! D28 D(3,4,5,13) -177.7567 -DE/DX = 0.0 ! + ! D29 D(9,4,5,6) -178.1143 -DE/DX = 0.0 ! + ! D30 D(9,4,5,13) 2.8469 -DE/DX = 0.0 ! + ! D31 D(3,4,9,10) 168.2276 -DE/DX = 0.0 ! + ! D32 D(3,4,9,11) -71.8663 -DE/DX = 0.0 ! + ! D33 D(3,4,9,12) 47.1889 -DE/DX = 0.0 ! + ! D34 D(5,4,9,10) -12.3916 -DE/DX = 0.0 ! + ! D35 D(5,4,9,11) 107.5145 -DE/DX = 0.0 ! + ! D36 D(5,4,9,12) -133.4303 -DE/DX = 0.0 ! + ! D37 D(4,5,6,1) 0.4786 -DE/DX = 0.0 ! + ! D38 D(4,5,6,14) -179.7515 -DE/DX = 0.0 ! + ! D39 D(13,5,6,1) 179.5368 -DE/DX = 0.0 ! + ! D40 D(13,5,6,14) -0.6933 -DE/DX = 0.0 ! + ! D41 D(1,17,18,19) 106.4291 -DE/DX = 0.0 ! + ! D42 D(1,17,18,23) -72.5161 -DE/DX = 0.0 ! + ! D43 D(15,17,18,19) 88.1866 -DE/DX = 0.0 ! + ! D44 D(15,17,18,23) -90.7586 -DE/DX = 0.0 ! + ! D45 D(16,17,18,19) 6.9736 -DE/DX = 0.0 ! + ! D46 D(16,17,18,23) -171.9716 -DE/DX = 0.0 ! + ! D47 D(29,17,18,19) -176.0083 -DE/DX = 0.0 ! + ! D48 D(29,17,18,23) 5.0465 -DE/DX = 0.0 ! + ! D49 D(1,17,29,24) 64.9871 -DE/DX = 0.0 ! + ! D50 D(1,17,29,28) -109.4818 -DE/DX = 0.0 ! + ! D51 D(15,17,29,24) 43.5344 -DE/DX = 0.0 ! + ! D52 D(15,17,29,28) -130.9344 -DE/DX = 0.0 ! + ! D53 D(16,17,29,24) 169.8715 -DE/DX = 0.0 ! + ! D54 D(16,17,29,28) -4.5974 -DE/DX = 0.0 ! + ! D55 D(18,17,29,24) -7.1753 -DE/DX = 0.0 ! + ! D56 D(18,17,29,28) 178.3559 -DE/DX = 0.0 ! + ! D57 D(17,18,19,20) -179.9304 -DE/DX = 0.0 ! + ! D58 D(17,18,19,30) -0.6148 -DE/DX = 0.0 ! + ! D59 D(23,18,19,20) -1.0458 -DE/DX = 0.0 ! + ! D60 D(23,18,19,30) 178.2698 -DE/DX = 0.0 ! + ! D61 D(17,18,23,22) 179.212 -DE/DX = 0.0 ! + ! D62 D(17,18,23,24) -2.2365 -DE/DX = 0.0 ! + ! D63 D(19,18,23,22) 0.2094 -DE/DX = 0.0 ! + ! D64 D(19,18,23,24) 178.7608 -DE/DX = 0.0 ! + ! D65 D(18,19,20,21) 1.0307 -DE/DX = 0.0 ! + ! D66 D(18,19,20,31) -179.531 -DE/DX = 0.0 ! + ! D67 D(30,19,20,21) -178.2499 -DE/DX = 0.0 ! + ! D68 D(30,19,20,31) 1.1884 -DE/DX = 0.0 ! + ! D69 D(18,19,30,38) 54.3343 -DE/DX = 0.0 ! + ! D70 D(18,19,30,39) -62.3607 -DE/DX = 0.0 ! + ! D71 D(18,19,30,40) 176.5748 -DE/DX = 0.0 ! + ! D72 D(20,19,30,38) -126.3631 -DE/DX = 0.0 ! + ! D73 D(20,19,30,39) 116.9419 -DE/DX = 0.0 ! + ! D74 D(20,19,30,40) -4.1226 -DE/DX = 0.0 ! + ! D75 D(19,20,21,22) -0.1777 -DE/DX = 0.0 ! + ! D76 D(19,20,21,32) 179.5614 -DE/DX = 0.0 ! + ! D77 D(31,20,21,22) -179.6069 -DE/DX = 0.0 ! + ! D78 D(31,20,21,32) 0.1322 -DE/DX = 0.0 ! + ! D79 D(20,21,22,23) -0.6259 -DE/DX = 0.0 ! + ! D80 D(20,21,22,33) 180.0004 -DE/DX = 0.0 ! + ! D81 D(32,21,22,23) 179.6344 -DE/DX = 0.0 ! + ! D82 D(32,21,22,33) 0.2607 -DE/DX = 0.0 ! + ! D83 D(21,22,23,18) 0.635 -DE/DX = 0.0 ! + ! D84 D(21,22,23,24) -177.7811 -DE/DX = 0.0 ! + ! D85 D(33,22,23,18) -179.9928 -DE/DX = 0.0 ! + ! D86 D(33,22,23,24) 1.591 -DE/DX = 0.0 ! + ! D87 D(18,23,24,25) 177.3377 -DE/DX = 0.0 ! + ! D88 D(18,23,24,29) -3.7736 -DE/DX = 0.0 ! + ! D89 D(22,23,24,25) -4.145 -DE/DX = 0.0 ! + ! D90 D(22,23,24,29) 174.7436 -DE/DX = 0.0 ! + ! D91 D(23,24,25,26) 178.0945 -DE/DX = 0.0 ! + ! D92 D(23,24,25,34) -2.1218 -DE/DX = 0.0 ! + ! D93 D(29,24,25,26) -0.7185 -DE/DX = 0.0 ! + ! D94 D(29,24,25,34) 179.0652 -DE/DX = 0.0 ! + ! D95 D(23,24,29,17) 7.9014 -DE/DX = 0.0 ! + ! D96 D(23,24,29,28) -177.3331 -DE/DX = 0.0 ! + ! D97 D(25,24,29,17) -173.1832 -DE/DX = 0.0 ! + ! D98 D(25,24,29,28) 1.5823 -DE/DX = 0.0 ! + ! D99 D(24,25,26,27) -0.4436 -DE/DX = 0.0 ! + ! D100 D(24,25,26,35) 179.8871 -DE/DX = 0.0 ! + ! D101 D(34,25,26,27) 179.7724 -DE/DX = 0.0 ! + ! D102 D(34,25,26,35) 0.1031 -DE/DX = 0.0 ! + ! D103 D(25,26,27,28) 0.7517 -DE/DX = 0.0 ! + ! D104 D(25,26,27,36) -179.0288 -DE/DX = 0.0 ! + ! D105 D(35,26,27,28) -179.5796 -DE/DX = 0.0 ! + ! D106 D(35,26,27,36) 0.64 -DE/DX = 0.0 ! + ! D107 D(26,27,28,29) 0.0832 -DE/DX = 0.0 ! + ! D108 D(26,27,28,37) -178.6619 -DE/DX = 0.0 ! + ! D109 D(36,27,28,29) 179.867 -DE/DX = 0.0 ! + ! D110 D(36,27,28,37) 1.1219 -DE/DX = 0.0 ! + ! D111 D(27,28,29,17) 172.8876 -DE/DX = 0.0 ! + ! D112 D(27,28,29,24) -1.25 -DE/DX = 0.0 ! + ! D113 D(37,28,29,17) -8.3048 -DE/DX = 0.0 ! + ! D114 D(37,28,29,24) 177.5576 -DE/DX = 0.0 ! + ! D115 D(27,28,37,41) -130.5813 -DE/DX = 0.0 ! + ! D116 D(27,28,37,42) 113.0418 -DE/DX = 0.0 ! + ! D117 D(27,28,37,43) -7.9568 -DE/DX = 0.0 ! + ! D118 D(29,28,37,41) 50.634 -DE/DX = 0.0 ! + ! D119 D(29,28,37,42) -65.7429 -DE/DX = 0.0 ! + ! D120 D(29,28,37,43) 173.2585 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Largest change from initial coordinates is atom 32 0.677 Angstoms. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 08:17:01 2023, MaxMem= 4718592000 cpu: 14.7 elap: 0.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.433593 -0.939741 -2.190066 + 2 6 0 0.939419 -0.720033 -2.317115 + 3 6 0 1.824568 -1.484106 -1.563085 + 4 6 0 1.368307 -2.475169 -0.683515 + 5 6 0 -0.011501 -2.653567 -0.555116 + 6 6 0 -0.916569 -1.892106 -1.295676 + 7 1 0 1.316613 0.037966 -3.005906 + 8 1 0 2.898988 -1.308231 -1.666929 + 9 6 0 2.340447 -3.323184 0.082391 + 10 1 0 1.838719 -3.899919 0.871263 + 11 1 0 2.846592 -4.040782 -0.583908 + 12 1 0 3.125292 -2.708925 0.550506 + 13 1 0 -0.409301 -3.390445 0.147164 + 14 1 0 -1.987229 -2.055956 -1.166526 + 15 53 0 -1.766307 0.159406 -3.357693 + 16 35 0 -2.637061 -1.985679 2.186808 + 17 28 0 -1.428210 -0.234803 1.328128 + 18 7 0 -1.714360 1.388850 0.234572 + 19 6 0 -2.908849 1.861115 -0.158160 + 20 6 0 -2.992866 3.021142 -0.933123 + 21 6 0 -1.829533 3.677755 -1.317283 + 22 6 0 -0.600599 3.166416 -0.917516 + 23 6 0 -0.579766 2.015673 -0.131114 + 24 6 0 0.657173 1.404180 0.394956 + 25 6 0 1.939075 1.863778 0.093063 + 26 6 0 3.028145 1.231927 0.679970 + 27 6 0 2.806832 0.171971 1.553283 + 28 6 0 1.499653 -0.247950 1.812245 + 29 7 0 0.457940 0.362586 1.223592 + 30 6 0 -4.117049 1.089898 0.253882 + 31 1 0 -3.973079 3.392890 -1.235573 + 32 1 0 -1.878404 4.581174 -1.928724 + 33 1 0 0.325925 3.662292 -1.205367 + 34 1 0 2.084657 2.698808 -0.591634 + 35 1 0 4.044235 1.567738 0.461766 + 36 1 0 3.640032 -0.335138 2.042792 + 37 6 0 1.192141 -1.357894 2.759820 + 38 1 0 -4.133915 0.944979 1.344620 + 39 1 0 -4.086327 0.079759 -0.183916 + 40 1 0 -5.040837 1.589616 -0.064162 + 41 1 0 0.507153 -2.083561 2.296439 + 42 1 0 0.659192 -0.964976 3.639905 + 43 1 0 2.104254 -1.867751 3.094941 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396271 0.000000 + 3 C 2.405978 1.391351 0.000000 + 4 C 2.806079 2.435795 1.401436 0.000000 + 5 C 2.405914 2.783423 2.398914 1.397205 0.000000 + 6 C 1.392911 2.421112 2.784206 2.436260 1.395493 + 7 H 2.164423 1.091454 2.157882 3.422283 3.874869 + 8 H 3.393457 2.146772 1.093661 2.161442 3.393671 + 9 C 4.305829 3.807480 2.521097 1.500266 2.527144 + 10 H 4.826779 4.591968 3.429636 2.160679 2.647879 + 11 H 4.791223 4.203415 2.922313 2.155549 3.177088 + 12 H 4.827671 4.117886 2.767550 2.159733 3.326400 + 13 H 3.386619 3.875928 3.398419 2.165097 1.092900 + 14 H 2.169645 3.416697 3.874800 3.415943 2.152781 + 15 I 2.085091 3.029384 4.337757 4.890605 4.341267 + 16 Br 5.010618 5.888836 5.849736 4.951901 3.854581 + 17 Ni 3.723425 4.373661 4.527741 4.109313 3.376995 + 18 N 3.597440 4.242763 4.899945 5.027561 4.456959 + 19 C 4.254448 5.112003 5.964022 6.113381 5.379085 + 20 C 4.880407 5.601311 6.625842 7.020795 6.421351 + 21 C 4.902210 5.292191 6.329113 6.963211 6.631122 + 22 C 4.302069 4.408516 5.284462 5.979868 5.860936 + 23 C 3.604875 3.817146 4.481051 4.926235 4.722765 + 24 C 3.655965 3.456482 3.679529 4.088785 4.220791 + 25 C 4.324575 3.672103 3.736878 4.444694 4.962992 + 26 C 4.993684 4.141913 3.722463 4.284474 5.085465 + 27 C 5.074339 4.388949 3.663219 3.752328 4.513536 + 28 C 4.498278 4.193845 3.609224 3.347621 3.697970 + 29 N 3.760844 3.733696 3.611580 3.538174 3.532897 + 30 C 4.864171 5.954304 6.725301 6.608899 5.614582 + 31 H 5.675447 6.497576 7.583209 7.954199 7.260631 + 32 H 5.712818 6.016126 7.115709 7.866617 7.596948 + 33 H 4.767096 4.562579 5.372086 6.247185 6.358205 + 34 H 4.704849 3.997165 4.302108 5.224140 5.748316 + 35 H 5.776730 4.753521 4.282603 4.981702 5.941587 + 36 H 5.905680 5.142980 4.197426 4.144058 5.045586 + 37 C 5.226781 5.123085 4.370744 3.624347 3.757170 + 38 H 5.453307 6.474510 7.061071 6.788607 5.792481 + 39 H 4.290278 5.518000 6.267891 6.044029 4.920678 + 40 H 5.669551 6.795125 7.669962 7.614670 6.598474 + 41 H 4.724622 4.830211 4.121996 3.126510 2.953858 + 42 H 5.931558 5.968635 5.357117 4.634165 4.571584 + 43 H 5.935754 5.653711 4.682159 3.897089 4.291485 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411330 0.000000 + 8 H 3.877785 2.471643 0.000000 + 9 C 3.815128 4.677943 2.726193 0.000000 + 10 H 4.039623 5.550854 3.779344 1.098486 0.000000 + 11 H 4.391447 4.984286 2.939816 1.102308 1.775717 + 12 H 4.517989 4.844048 2.632523 1.101103 1.782308 + 13 H 2.141058 4.967357 4.309446 2.751332 2.416087 + 14 H 1.090798 4.322408 4.968362 4.679149 4.710697 + 15 I 3.030292 3.105301 5.174709 6.389682 6.881744 + 16 Br 3.885427 6.833079 6.779238 5.567142 5.042577 + 17 Ni 3.145279 5.137345 5.370965 5.029188 4.930987 + 18 N 3.707129 4.638145 5.672119 6.218351 6.403189 + 19 C 4.398840 5.411844 6.786171 7.381730 7.535824 + 20 C 5.346257 5.636255 7.348189 8.350207 8.631403 + 21 C 5.644229 5.098798 6.880495 8.268069 8.698675 + 22 C 5.082469 4.221880 5.729851 7.194753 7.686553 + 23 C 4.091501 3.971399 5.050623 6.089058 6.469008 + 24 C 4.024973 3.723878 4.078514 5.027831 5.454942 + 25 C 4.918329 3.650295 3.752418 5.202479 5.816861 + 26 C 5.405880 4.235631 3.460784 4.645328 5.271355 + 27 C 5.122567 4.798428 3.545314 3.820621 4.240599 + 28 C 4.266210 4.830096 3.897048 3.627174 3.786462 + 29 N 3.649606 4.327973 4.135874 4.293143 4.494401 + 30 C 4.640749 6.423197 7.659328 7.823295 7.794267 + 31 H 6.105493 6.509257 8.337380 9.311460 9.560377 + 32 H 6.574895 5.657667 7.587958 9.182710 9.673980 + 33 H 5.692389 4.166430 5.616030 7.383326 7.986738 + 34 H 5.529876 3.674055 4.227973 6.064992 6.763413 + 35 H 6.298309 4.669569 3.756878 5.193067 5.909929 + 36 H 5.859363 5.570174 3.906160 3.802699 4.162316 + 37 C 4.602075 5.933593 4.744671 3.514200 3.232121 + 38 H 5.037016 7.032638 7.975469 7.856704 7.705159 + 39 H 3.895077 6.095665 7.274645 7.276974 7.215082 + 40 H 5.536118 7.174862 8.602744 8.867944 8.850893 + 41 H 3.868711 5.768099 4.693645 3.130437 2.665212 + 42 H 5.263322 6.753140 5.770355 4.587338 4.203636 + 43 H 5.329492 6.439913 4.860049 3.354032 3.024064 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.771556 0.000000 + 13 H 3.399742 3.622223 0.000000 + 14 H 5.257833 5.432536 2.448775 0.000000 + 15 I 6.827467 6.886878 5.169810 3.123756 0.000000 + 16 Br 6.478485 6.033679 3.331130 3.416441 6.008419 + 17 Ni 6.034509 5.240263 3.520075 3.138853 4.714513 + 18 N 7.138144 6.349316 4.955046 3.728837 3.797184 + 19 C 8.254620 7.602522 5.824075 4.148449 3.799767 + 20 C 9.170168 8.512736 6.996447 5.180994 3.946203 + 21 C 9.054269 8.296301 7.356705 5.737860 4.067683 + 22 C 7.996132 7.110343 6.645492 5.409059 4.044187 + 23 C 6.973206 6.042672 5.415959 4.430711 3.906971 + 24 C 5.949735 4.799317 4.918048 4.626406 4.637359 + 25 C 6.012129 4.746154 5.755402 5.689178 5.342514 + 26 C 5.425110 3.944175 5.785001 6.274847 6.359229 + 27 C 4.724029 3.067008 5.001148 5.945085 6.710547 + 28 C 4.684161 3.207972 4.036319 4.929534 6.128678 + 29 N 5.325633 4.123347 3.999506 4.188181 5.096737 + 30 C 8.690113 8.183553 5.816550 4.055870 4.408546 + 31 H 10.109009 9.529380 7.786277 5.799852 4.452937 + 32 H 9.923319 9.183088 8.367454 6.681638 4.648285 + 33 H 8.128796 7.177183 7.218795 6.168513 4.613041 + 34 H 6.782528 5.624143 6.621530 6.286378 5.378621 + 35 H 5.829518 4.375178 6.672071 7.222261 7.094650 + 36 H 4.610954 2.850744 5.415294 6.702761 7.657566 + 37 C 4.595173 3.231629 3.677207 5.100184 6.962656 + 38 H 8.792299 8.165643 5.839739 4.463151 5.323011 + 39 H 8.074913 7.766825 5.066799 3.151668 3.932137 + 40 H 9.704796 9.248834 6.804175 4.881590 4.859567 + 41 H 4.195246 3.208429 2.677165 4.267883 6.493745 + 42 H 5.664442 4.320578 4.384498 5.594244 7.490905 + 43 H 4.336711 2.867794 4.162445 5.910648 7.792759 + 16 17 18 19 20 + 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2.748151 0.000000 + 38 H 7.909514 5.972679 0.000000 + 39 H 8.051521 6.212459 1.757069 0.000000 + 40 H 9.137912 7.450685 1.795197 1.790279 0.000000 + 41 H 3.596700 1.100238 5.622946 5.650855 7.060089 + 42 H 3.439894 1.101349 5.647136 6.183286 7.261983 + 43 H 2.411335 1.097365 7.063274 7.270969 8.543164 + 41 42 43 + 41 H 0.000000 + 42 H 1.754780 0.000000 + 43 H 1.798586 1.788908 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.91D-15 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.917398 -1.208538 -1.444489 + 2 6 0 0.543785 -2.482279 -1.011393 + 3 6 0 -0.774711 -2.896943 -1.171017 + 4 6 0 -1.735178 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********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) 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(A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -483.16524-300.08083 -62.56551 -56.33726 -56.33669 + Alpha occ. eigenvalues -- -56.33656 -35.82442 -31.22121 -31.21716 -31.19326 + Alpha occ. eigenvalues -- -14.43592 -14.43514 -10.30660 -10.30510 -10.30372 + Alpha occ. eigenvalues -- -10.30129 -10.28114 -10.27793 -10.27526 -10.27164 + Alpha occ. eigenvalues -- -10.27027 -10.26651 -10.26384 -10.25156 -10.25098 + Alpha occ. eigenvalues -- -10.24583 -10.24512 -10.23949 -10.23906 -10.23833 + Alpha occ. eigenvalues -- -10.23547 -8.68442 -6.89621 -6.48956 -6.48747 + Alpha occ. eigenvalues -- -6.48717 -4.91073 -4.89965 -4.89960 -4.02141 + Alpha occ. eigenvalues -- -2.62139 -2.61125 -2.57621 -2.57554 -2.57533 + Alpha occ. eigenvalues -- -2.57353 -2.57353 -2.55832 -1.93810 -1.93416 + Alpha occ. eigenvalues -- -1.93408 -1.92436 -1.92435 -1.01516 -0.98869 + Alpha occ. eigenvalues -- -0.88838 -0.85273 -0.85194 -0.84303 -0.80862 + Alpha occ. eigenvalues -- -0.80510 -0.76896 -0.74540 -0.73288 -0.72399 + Alpha occ. eigenvalues -- -0.70075 -0.69345 -0.67692 -0.66154 -0.64772 + Alpha occ. eigenvalues -- -0.62933 -0.62491 -0.59553 -0.57065 -0.54864 + Alpha occ. eigenvalues -- -0.53641 -0.51552 -0.51255 -0.50378 -0.49057 + Alpha occ. eigenvalues -- -0.48276 -0.46565 -0.46487 -0.46103 -0.46035 + Alpha occ. eigenvalues -- -0.45606 -0.44377 -0.44040 -0.43626 -0.42099 + Alpha occ. eigenvalues -- -0.41443 -0.40992 -0.40890 -0.40731 -0.40334 + Alpha occ. eigenvalues -- -0.39787 -0.39722 -0.38657 -0.36428 -0.36141 + Alpha occ. eigenvalues -- -0.35882 -0.34857 -0.34022 -0.32656 -0.31290 + Alpha occ. eigenvalues -- -0.29927 -0.29450 -0.27767 -0.27492 -0.26831 + Alpha occ. eigenvalues -- -0.26355 -0.25911 -0.24152 -0.23142 -0.22930 + Alpha occ. eigenvalues -- -0.21460 -0.21159 -0.21033 + Alpha virt. eigenvalues -- -0.08310 -0.04969 -0.03864 -0.02057 -0.01565 + Alpha virt. eigenvalues -- -0.01148 0.00925 0.04356 0.05910 0.06236 + Alpha virt. eigenvalues -- 0.07862 0.08399 0.08884 0.09423 0.10514 + Alpha virt. eigenvalues -- 0.11067 0.11239 0.11586 0.12533 0.13628 + Alpha virt. eigenvalues -- 0.14007 0.14467 0.14692 0.15033 0.15627 + Alpha virt. eigenvalues -- 0.16181 0.16728 0.17032 0.17251 0.17960 + Alpha virt. eigenvalues -- 0.18081 0.18887 0.19630 0.19883 0.20365 + Alpha virt. eigenvalues -- 0.20620 0.21068 0.21815 0.22423 0.22678 + Alpha virt. eigenvalues -- 0.23492 0.24344 0.24494 0.25052 0.25554 + Alpha virt. eigenvalues -- 0.25933 0.26421 0.26904 0.27660 0.28131 + Alpha virt. eigenvalues -- 0.29377 0.29882 0.30503 0.30720 0.31618 + Alpha virt. eigenvalues -- 0.32088 0.32453 0.32859 0.33543 0.34123 + Alpha virt. eigenvalues -- 0.34349 0.35713 0.36156 0.36820 0.37383 + Alpha virt. eigenvalues -- 0.38125 0.39381 0.39636 0.40746 0.40859 + Alpha virt. eigenvalues -- 0.41105 0.41536 0.42792 0.43049 0.44070 + Alpha virt. eigenvalues -- 0.44874 0.44920 0.45992 0.46736 0.46996 + Alpha virt. eigenvalues -- 0.47575 0.48444 0.48521 0.49286 0.49512 + Alpha virt. eigenvalues -- 0.49690 0.50183 0.51390 0.52545 0.52996 + Alpha virt. eigenvalues -- 0.53481 0.54422 0.55863 0.56240 0.56935 + Alpha virt. eigenvalues -- 0.58288 0.58867 0.59331 0.59656 0.60843 + Alpha virt. eigenvalues -- 0.61178 0.61436 0.61932 0.62192 0.63532 + Alpha virt. eigenvalues -- 0.63841 0.64293 0.64624 0.65007 0.65713 + Alpha virt. eigenvalues -- 0.65806 0.66396 0.66717 0.67224 0.67783 + Alpha virt. eigenvalues -- 0.68111 0.68346 0.68907 0.69268 0.70153 + Alpha virt. eigenvalues -- 0.70478 0.70897 0.71518 0.71953 0.72245 + Alpha virt. eigenvalues -- 0.72504 0.72739 0.73315 0.73728 0.74014 + Alpha virt. eigenvalues -- 0.74253 0.74806 0.75462 0.76090 0.76752 + Alpha virt. eigenvalues -- 0.76858 0.77560 0.78718 0.78770 0.79870 + Alpha virt. eigenvalues -- 0.80101 0.80346 0.81530 0.82242 0.82635 + Alpha virt. eigenvalues -- 0.84043 0.85382 0.86073 0.86492 0.87512 + Alpha virt. eigenvalues -- 0.88635 0.89436 0.89666 0.90125 0.90741 + Alpha virt. eigenvalues -- 0.91409 0.93991 0.94512 0.95310 0.95999 + Alpha virt. eigenvalues -- 0.96999 0.97529 0.99199 1.01687 1.02611 + Alpha virt. eigenvalues -- 1.02906 1.03983 1.04685 1.05075 1.06765 + Alpha virt. eigenvalues -- 1.08711 1.10012 1.11191 1.11850 1.12738 + Alpha virt. eigenvalues -- 1.13876 1.15159 1.15782 1.16539 1.17685 + Alpha virt. eigenvalues -- 1.18766 1.20005 1.20602 1.21429 1.21696 + Alpha virt. eigenvalues -- 1.23291 1.24003 1.24462 1.25145 1.25369 + Alpha virt. eigenvalues -- 1.25618 1.26093 1.26772 1.27837 1.29530 + Alpha virt. eigenvalues -- 1.30499 1.30878 1.32449 1.32904 1.33802 + Alpha virt. eigenvalues -- 1.34354 1.34917 1.38389 1.39694 1.40329 + Alpha virt. eigenvalues -- 1.41239 1.43091 1.43268 1.43748 1.45208 + Alpha virt. eigenvalues -- 1.46071 1.46519 1.47754 1.49133 1.49604 + Alpha virt. eigenvalues -- 1.50691 1.51629 1.52802 1.53819 1.54399 + Alpha virt. eigenvalues -- 1.55024 1.55574 1.56615 1.57585 1.58766 + Alpha virt. eigenvalues -- 1.59428 1.59729 1.60359 1.61025 1.61762 + Alpha virt. eigenvalues -- 1.62866 1.63230 1.63608 1.65309 1.66102 + Alpha virt. eigenvalues -- 1.67014 1.68269 1.69213 1.69305 1.69877 + Alpha virt. eigenvalues -- 1.70157 1.70671 1.71220 1.71483 1.72250 + Alpha virt. eigenvalues -- 1.72625 1.73759 1.74268 1.75329 1.76577 + Alpha virt. eigenvalues -- 1.76983 1.77111 1.77776 1.78188 1.78392 + Alpha virt. eigenvalues -- 1.79053 1.79448 1.79691 1.80939 1.81487 + Alpha virt. eigenvalues -- 1.81726 1.81992 1.82156 1.82843 1.83913 + Alpha virt. eigenvalues -- 1.84462 1.85349 1.86272 1.86894 1.87297 + Alpha virt. eigenvalues -- 1.87696 1.88674 1.89553 1.90621 1.91312 + Alpha virt. eigenvalues -- 1.92896 1.93917 1.94897 1.95157 1.96356 + Alpha virt. eigenvalues -- 1.96806 1.97008 1.99094 2.00121 2.00744 + Alpha virt. eigenvalues -- 2.01625 2.04072 2.04914 2.06040 2.06250 + Alpha virt. eigenvalues -- 2.06981 2.07072 2.07868 2.08527 2.10671 + Alpha virt. eigenvalues -- 2.12122 2.13868 2.15666 2.17122 2.17870 + Alpha virt. eigenvalues -- 2.18349 2.19331 2.21054 2.21089 2.22034 + Alpha virt. eigenvalues -- 2.23272 2.24199 2.24932 2.25876 2.27610 + Alpha virt. eigenvalues -- 2.28906 2.29535 2.31696 2.32292 2.33331 + Alpha virt. eigenvalues -- 2.34673 2.35231 2.35791 2.36711 2.38061 + Alpha virt. eigenvalues -- 2.39147 2.39935 2.40725 2.41923 2.42994 + Alpha virt. eigenvalues -- 2.43619 2.43949 2.44574 2.47769 2.48772 + Alpha virt. eigenvalues -- 2.49492 2.50556 2.51891 2.53217 2.54180 + Alpha virt. eigenvalues -- 2.55042 2.57008 2.59395 2.60686 2.62436 + Alpha virt. eigenvalues -- 2.64126 2.64914 2.65944 2.67595 2.68001 + Alpha virt. eigenvalues -- 2.68204 2.71128 2.72256 2.74057 2.74338 + Alpha virt. eigenvalues -- 2.74862 2.75444 2.76033 2.76754 2.80697 + Alpha virt. eigenvalues -- 2.82234 2.83376 2.83571 2.88644 2.89045 + Alpha virt. eigenvalues -- 2.91609 2.94428 2.94716 2.96305 2.96893 + Alpha virt. eigenvalues -- 2.97061 2.99970 3.00746 3.01472 3.02331 + Alpha virt. eigenvalues -- 3.06765 3.07086 3.07544 3.07939 3.08757 + Alpha virt. eigenvalues -- 3.09764 3.10030 3.11630 3.12534 3.13902 + Alpha virt. eigenvalues -- 3.17313 3.19276 3.27944 3.30107 3.32527 + Alpha virt. eigenvalues -- 3.48605 3.56188 3.59334 3.68649 3.82399 + Alpha virt. eigenvalues -- 4.12739 4.14081 4.18503 4.22200 4.25095 + Alpha virt. eigenvalues -- 4.26292 4.35581 4.40303 4.47919 4.58256 + Alpha virt. eigenvalues -- 4.71308 5.60099 5.62203 5.62905 5.63462 + Alpha virt. eigenvalues -- 5.63715 5.65580 5.67653 7.58457 34.54544 + Alpha virt. eigenvalues -- 34.55686 34.70519 42.73598 118.16473 + Beta occ. eigenvalues -- -483.16514-300.08036 -62.56545 -56.33726 -56.33649 + Beta occ. eigenvalues -- -56.33644 -35.79773 -31.19198 -31.18949 -31.18334 + Beta occ. eigenvalues -- -14.43480 -14.43400 -10.30693 -10.30545 -10.30402 + Beta occ. eigenvalues -- -10.30162 -10.28119 -10.27829 -10.27564 -10.27147 + Beta occ. eigenvalues -- -10.27010 -10.26634 -10.26366 -10.25156 -10.25096 + Beta occ. eigenvalues -- -10.24581 -10.24515 -10.23952 -10.23906 -10.23826 + Beta occ. eigenvalues -- -10.23540 -8.68426 -6.89621 -6.48960 -6.48704 + Beta occ. eigenvalues -- -6.48697 -4.91073 -4.89965 -4.89960 -3.96260 + Beta occ. eigenvalues -- -2.57629 -2.57535 -2.57530 -2.57324 -2.57324 + Beta occ. eigenvalues -- -2.53783 -2.53211 -2.53154 -1.93810 -1.93415 + Beta occ. eigenvalues -- -1.93408 -1.92436 -1.92435 -1.01432 -0.98762 + Beta occ. eigenvalues -- -0.88840 -0.85306 -0.85191 -0.84294 -0.80867 + Beta occ. eigenvalues -- -0.80514 -0.76898 -0.74539 -0.73289 -0.72380 + Beta occ. eigenvalues -- -0.70058 -0.69184 -0.67693 -0.66163 -0.64759 + Beta occ. eigenvalues -- -0.62936 -0.62470 -0.59556 -0.57011 -0.54857 + Beta occ. eigenvalues -- -0.53556 -0.51535 -0.51256 -0.50390 -0.49058 + Beta occ. eigenvalues -- -0.48326 -0.46563 -0.46442 -0.46096 -0.46012 + Beta occ. eigenvalues -- -0.45538 -0.44056 -0.44018 -0.43630 -0.42141 + Beta occ. eigenvalues -- -0.41419 -0.40917 -0.40825 -0.40413 -0.40333 + Beta occ. eigenvalues -- -0.39803 -0.39709 -0.38668 -0.35896 -0.35873 + Beta occ. eigenvalues -- -0.34865 -0.34077 -0.33630 -0.32596 -0.31332 + Beta occ. eigenvalues -- -0.29916 -0.28788 -0.27686 -0.27435 -0.26837 + Beta occ. eigenvalues -- -0.24666 -0.24168 -0.23877 -0.21506 -0.19901 + Beta occ. eigenvalues -- -0.18429 -0.18208 + Beta virt. eigenvalues -- -0.08177 -0.04989 -0.03947 -0.02063 -0.01561 + Beta virt. eigenvalues -- -0.01185 0.00777 0.02413 0.04393 0.05932 + Beta virt. eigenvalues -- 0.06353 0.07883 0.08427 0.08928 0.09405 + Beta virt. eigenvalues -- 0.10581 0.11095 0.11284 0.11591 0.12617 + Beta virt. eigenvalues -- 0.13636 0.14072 0.14523 0.14753 0.15083 + Beta virt. eigenvalues -- 0.15703 0.16176 0.16743 0.17101 0.17367 + Beta virt. eigenvalues -- 0.17980 0.18198 0.18930 0.19709 0.19894 + Beta virt. eigenvalues -- 0.20544 0.20837 0.21164 0.21815 0.22428 + Beta virt. eigenvalues -- 0.22798 0.23515 0.24367 0.24558 0.25089 + Beta virt. eigenvalues -- 0.25700 0.25954 0.26677 0.26968 0.27708 + Beta virt. eigenvalues -- 0.28187 0.29409 0.30226 0.30561 0.30790 + Beta virt. eigenvalues -- 0.31719 0.32145 0.32498 0.32893 0.33578 + Beta virt. eigenvalues -- 0.34140 0.34357 0.35746 0.36194 0.36852 + Beta virt. eigenvalues -- 0.37412 0.38141 0.39409 0.39687 0.40741 + Beta virt. eigenvalues -- 0.40879 0.41136 0.41598 0.42814 0.43051 + Beta virt. eigenvalues -- 0.44089 0.44883 0.44945 0.46007 0.46746 + Beta virt. eigenvalues -- 0.47001 0.47607 0.48452 0.48548 0.49288 + Beta virt. eigenvalues -- 0.49518 0.49708 0.50281 0.51410 0.52526 + Beta virt. eigenvalues -- 0.53023 0.53509 0.54442 0.55885 0.56307 + Beta virt. eigenvalues -- 0.57020 0.58269 0.58867 0.59340 0.59654 + Beta virt. eigenvalues -- 0.60829 0.61184 0.61438 0.61927 0.62201 + Beta virt. eigenvalues -- 0.63547 0.63846 0.64290 0.64609 0.65008 + Beta virt. eigenvalues -- 0.65732 0.65796 0.66428 0.66715 0.67220 + Beta virt. eigenvalues -- 0.67798 0.68106 0.68350 0.68886 0.69252 + Beta virt. eigenvalues -- 0.70169 0.70496 0.70912 0.71507 0.71946 + Beta virt. eigenvalues -- 0.72238 0.72508 0.72739 0.73310 0.73748 + Beta virt. eigenvalues -- 0.74030 0.74267 0.74823 0.75471 0.76113 + Beta virt. eigenvalues -- 0.76798 0.76904 0.77580 0.78716 0.78786 + Beta virt. eigenvalues -- 0.79871 0.80101 0.80419 0.81560 0.82239 + Beta virt. eigenvalues -- 0.82655 0.84070 0.85422 0.86108 0.86497 + Beta virt. eigenvalues -- 0.87540 0.88645 0.89445 0.89700 0.90143 + Beta virt. eigenvalues -- 0.90763 0.91421 0.94017 0.94577 0.95394 + Beta virt. eigenvalues -- 0.96047 0.97042 0.97616 0.99210 1.01784 + Beta virt. eigenvalues -- 1.02689 1.02988 1.04017 1.04780 1.05151 + Beta virt. eigenvalues -- 1.06772 1.08771 1.10056 1.11577 1.12017 + Beta virt. eigenvalues -- 1.13019 1.13923 1.15200 1.15961 1.16631 + Beta virt. eigenvalues -- 1.17754 1.18772 1.20075 1.20636 1.21513 + Beta virt. eigenvalues -- 1.21739 1.23542 1.23977 1.24454 1.25159 + Beta virt. eigenvalues -- 1.25634 1.25850 1.26242 1.27711 1.28708 + Beta virt. eigenvalues -- 1.29597 1.30643 1.30954 1.32453 1.32971 + Beta virt. eigenvalues -- 1.33933 1.34399 1.34947 1.38414 1.39726 + Beta virt. eigenvalues -- 1.40429 1.41322 1.43132 1.43316 1.43793 + Beta virt. eigenvalues -- 1.45229 1.46140 1.46637 1.47808 1.49154 + Beta virt. eigenvalues -- 1.49623 1.50727 1.51623 1.52826 1.53876 + Beta virt. eigenvalues -- 1.54452 1.55036 1.55643 1.56678 1.57737 + Beta virt. eigenvalues -- 1.58822 1.59628 1.59821 1.60518 1.61192 + Beta virt. eigenvalues -- 1.61948 1.62933 1.63259 1.63815 1.65433 + Beta virt. eigenvalues -- 1.66169 1.67137 1.68327 1.69240 1.69359 + Beta virt. eigenvalues -- 1.69914 1.70204 1.70669 1.71230 1.71495 + Beta virt. eigenvalues -- 1.72259 1.72716 1.73820 1.74319 1.75396 + Beta virt. eigenvalues -- 1.76590 1.76982 1.77156 1.77783 1.78181 + Beta virt. eigenvalues -- 1.78425 1.79068 1.79444 1.79714 1.80944 + Beta virt. eigenvalues -- 1.81501 1.81734 1.81992 1.82146 1.82841 + Beta virt. eigenvalues -- 1.83955 1.84527 1.85376 1.86336 1.86919 + Beta virt. eigenvalues -- 1.87326 1.87754 1.88726 1.89613 1.90644 + Beta virt. eigenvalues -- 1.91324 1.92880 1.93920 1.94933 1.95201 + Beta virt. eigenvalues -- 1.96467 1.96858 1.97011 1.99118 2.00156 + Beta virt. eigenvalues -- 2.00756 2.01675 2.04082 2.04921 2.06048 + Beta virt. eigenvalues -- 2.06260 2.06990 2.07075 2.07885 2.08542 + Beta virt. eigenvalues -- 2.10752 2.12146 2.13873 2.15675 2.17193 + Beta virt. eigenvalues -- 2.17853 2.18371 2.19352 2.21076 2.21173 + Beta virt. eigenvalues -- 2.22073 2.23269 2.24266 2.24985 2.25924 + Beta virt. eigenvalues -- 2.27659 2.28984 2.29581 2.31807 2.32288 + Beta virt. eigenvalues -- 2.33338 2.34720 2.35233 2.35875 2.36885 + Beta virt. eigenvalues -- 2.38081 2.39375 2.39927 2.40740 2.41980 + Beta virt. eigenvalues -- 2.43078 2.43843 2.43996 2.44903 2.47971 + Beta virt. eigenvalues -- 2.49529 2.49670 2.50751 2.52100 2.53630 + Beta virt. eigenvalues -- 2.55574 2.56313 2.57211 2.59461 2.60750 + Beta virt. eigenvalues -- 2.62497 2.64215 2.64965 2.66006 2.67676 + Beta virt. eigenvalues -- 2.68068 2.68374 2.71191 2.72326 2.74089 + Beta virt. eigenvalues -- 2.74378 2.74881 2.75470 2.76051 2.76774 + Beta virt. eigenvalues -- 2.80704 2.82265 2.83384 2.83652 2.88647 + Beta virt. eigenvalues -- 2.89126 2.91637 2.94454 2.94785 2.96311 + Beta virt. eigenvalues -- 2.96891 2.97068 2.99974 3.00749 3.01493 + Beta virt. eigenvalues -- 3.02353 3.06775 3.07102 3.07559 3.07949 + Beta virt. eigenvalues -- 3.08770 3.09790 3.10049 3.11632 3.12582 + Beta virt. eigenvalues -- 3.13913 3.17356 3.19276 3.27944 3.30223 + Beta virt. eigenvalues -- 3.32529 3.48686 3.56216 3.59334 3.68697 + Beta virt. eigenvalues -- 3.84022 4.12859 4.14209 4.18859 4.22409 + Beta virt. eigenvalues -- 4.25748 4.26346 4.37577 4.42382 4.50406 + Beta virt. eigenvalues -- 4.66458 4.73313 5.64198 5.65414 5.66364 + Beta virt. eigenvalues -- 5.66987 5.69913 5.71963 5.72619 7.58497 + Beta virt. eigenvalues -- 34.54543 34.55686 34.70519 42.73598 118.16473 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.371492 0.250180 0.103418 -0.176533 0.107978 0.233290 + 2 C 0.250180 5.079762 0.310888 0.086550 -0.118696 0.049461 + 3 C 0.103418 0.310888 5.103967 0.270610 0.059891 -0.119814 + 4 C -0.176533 0.086550 0.270610 5.323006 0.275057 0.082545 + 5 C 0.107978 -0.118696 0.059891 0.275057 5.062706 0.328435 + 6 C 0.233290 0.049461 -0.119814 0.082545 0.328435 5.057396 + 7 H -0.077110 0.460218 -0.070232 0.015194 -0.002361 0.014810 + 8 H 0.015621 -0.063501 0.444064 -0.073993 0.014104 -0.001568 + 9 C 0.000550 0.009023 -0.083467 0.420673 -0.080773 0.010245 + 10 H -0.000023 -0.000431 0.008526 -0.014914 -0.010932 0.000724 + 11 H 0.000122 -0.000096 -0.003397 -0.017014 0.001218 -0.000506 + 12 H 0.000042 0.000561 -0.008476 -0.019689 0.005361 -0.000524 + 13 H 0.015698 -0.001582 0.013494 -0.074284 0.447970 -0.053713 + 14 H -0.079779 0.013310 -0.002093 0.016044 -0.055371 0.455730 + 15 I 0.299591 -0.084331 0.009413 0.001522 0.008752 -0.084806 + 16 Br 0.000587 -0.000069 0.000005 0.000059 -0.006359 -0.008689 + 17 Ni -0.004994 -0.001055 -0.000139 -0.003980 -0.001660 0.011389 + 18 N 0.000263 -0.000315 -0.000019 0.000016 -0.000268 0.000916 + 19 C 0.000027 -0.000085 -0.000001 0.000002 0.000015 0.000411 + 20 C 0.000124 -0.000002 0.000001 -0.000000 -0.000001 0.000034 + 21 C -0.000106 -0.000056 0.000001 0.000000 0.000000 0.000001 + 22 C -0.000307 0.000231 -0.000042 0.000004 -0.000013 0.000048 + 23 C 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0.000079 0.000024 -0.000668 0.000794 -0.000000 0.000016 + 24 C 0.000016 -0.000001 0.000785 -0.000705 0.000025 0.000073 + 25 C 0.000000 0.000001 0.000227 -0.000495 0.000140 -0.000022 + 26 C 0.000000 0.000000 0.000024 -0.000399 -0.000430 -0.000709 + 27 C 0.000000 0.000000 -0.000003 0.000059 0.000054 -0.001198 + 28 C 0.000000 -0.000000 0.000002 0.000017 0.000000 0.000472 + 29 N 0.000000 0.000000 0.000000 0.000092 0.000015 0.000101 + 30 C 0.000265 -0.000000 0.000001 -0.000000 -0.000000 -0.000000 + 31 H 0.001433 -0.000014 0.000011 -0.000000 -0.000000 -0.000000 + 32 H -0.000014 0.001601 -0.000010 -0.000000 0.000000 -0.000000 + 33 H 0.000011 -0.000010 0.000523 -0.000285 -0.000000 -0.000000 + 34 H -0.000000 -0.000000 -0.000285 0.000566 -0.000007 0.000012 + 35 H -0.000000 0.000000 -0.000000 -0.000007 0.001539 -0.000011 + 36 H -0.000000 -0.000000 -0.000000 0.000012 -0.000011 0.001569 + 37 C -0.000000 -0.000000 -0.000000 0.000001 -0.000000 0.000259 + 38 H -0.000004 0.000000 -0.000000 0.000000 0.000000 0.000000 + 39 H -0.000004 0.000000 -0.000000 0.000000 -0.000000 -0.000000 + 40 H -0.000248 0.000000 -0.000000 0.000000 -0.000000 0.000000 + 41 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000009 + 42 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000015 + 43 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000257 + 37 38 39 40 41 42 + 1 C -0.000001 0.000001 -0.000010 -0.000000 -0.000011 0.000000 + 2 C 0.000002 -0.000000 0.000001 0.000000 0.000003 -0.000000 + 3 C -0.000000 0.000000 -0.000000 -0.000000 -0.000004 0.000000 + 4 C 0.000034 -0.000000 -0.000000 0.000000 -0.000033 0.000001 + 5 C -0.000050 0.000000 -0.000002 -0.000000 -0.000105 0.000003 + 6 C 0.000000 -0.000002 0.000027 0.000001 0.000063 -0.000002 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000001 0.000000 -0.000000 -0.000000 -0.000002 0.000000 + 9 C -0.000001 -0.000000 0.000000 0.000000 0.000043 -0.000003 + 10 H -0.000002 0.000000 -0.000000 0.000000 0.000002 0.000000 + 11 H 0.000000 -0.000000 0.000000 0.000000 0.000003 -0.000000 + 12 H 0.000001 -0.000000 0.000000 -0.000000 0.000008 -0.000001 + 13 H 0.000023 0.000000 -0.000001 0.000000 -0.000047 0.000002 + 14 H 0.000000 0.000004 -0.000053 -0.000000 -0.000010 0.000000 + 15 I 0.000000 0.000003 -0.000023 0.000001 0.000000 0.000000 + 16 Br 0.000310 -0.000253 -0.000326 -0.000101 -0.000159 -0.000263 + 17 Ni 0.000348 -0.000189 0.000126 -0.000037 0.000004 -0.000020 + 18 N -0.000000 -0.000028 -0.000086 0.000079 0.000006 -0.000006 + 19 C 0.000001 0.000547 0.000662 -0.000093 0.000000 -0.000000 + 20 C 0.000000 0.000046 0.000085 0.000483 0.000000 0.000000 + 21 C 0.000000 -0.000006 -0.000011 0.000032 0.000000 -0.000000 + 22 C 0.000000 -0.000000 -0.000002 0.000006 0.000000 -0.000000 + 23 C 0.000046 0.000014 0.000036 -0.000011 0.000015 -0.000007 + 24 C -0.000126 0.000002 -0.000002 -0.000004 -0.000003 0.000036 + 25 C -0.000013 -0.000000 -0.000000 -0.000000 -0.000009 0.000005 + 26 C -0.000099 -0.000000 0.000000 -0.000000 -0.000007 -0.000009 + 27 C -0.001236 0.000000 -0.000000 -0.000000 -0.000070 0.000175 + 28 C 0.001543 -0.000000 0.000000 0.000000 0.000613 0.000543 + 29 N -0.000951 -0.000003 -0.000001 -0.000001 -0.000293 0.000073 + 30 C -0.000000 -0.000060 -0.000047 -0.000558 -0.000000 0.000000 + 31 H -0.000000 -0.000004 -0.000004 -0.000248 -0.000000 0.000000 + 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 + 33 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 + 34 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 + 35 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 36 H 0.000259 0.000000 -0.000000 0.000000 0.000009 -0.000015 + 37 C 0.003077 -0.000000 -0.000000 0.000000 0.000454 -0.000424 + 38 H -0.000000 -0.001885 0.000646 0.000033 0.000001 -0.000000 + 39 H -0.000000 0.000646 -0.002283 0.000019 -0.000000 0.000000 + 40 H 0.000000 0.000033 0.000019 0.000911 0.000000 -0.000000 + 41 H 0.000454 0.000001 -0.000000 0.000000 -0.002157 0.000601 + 42 H -0.000424 -0.000000 0.000000 -0.000000 0.000601 -0.001887 + 43 H -0.000507 0.000000 -0.000000 -0.000000 -0.000152 0.000154 + 43 + 1 C 0.000000 + 2 C -0.000000 + 3 C -0.000001 + 4 C -0.000009 + 5 C 0.000019 + 6 C -0.000001 + 7 H -0.000000 + 8 H -0.000000 + 9 C 0.000001 + 10 H -0.000004 + 11 H -0.000000 + 12 H 0.000003 + 13 H -0.000005 + 14 H 0.000000 + 15 I -0.000000 + 16 Br -0.000111 + 17 Ni -0.000055 + 18 N -0.000001 + 19 C 0.000000 + 20 C -0.000000 + 21 C -0.000000 + 22 C -0.000000 + 23 C -0.000004 + 24 C -0.000010 + 25 C 0.000005 + 26 C 0.000033 + 27 C 0.000512 + 28 C -0.000115 + 29 N 0.000084 + 30 C 0.000000 + 31 H 0.000000 + 32 H -0.000000 + 33 H 0.000000 + 34 H -0.000000 + 35 H 0.000000 + 36 H -0.000257 + 37 C -0.000507 + 38 H 0.000000 + 39 H -0.000000 + 40 H -0.000000 + 41 H -0.000152 + 42 H 0.000154 + 43 H 0.000895 + Mulliken charges and spin densities: + 1 2 + 1 C -0.057402 -0.001978 + 2 C 0.012773 0.001001 + 3 C -0.035662 -0.002175 + 4 C -0.102331 0.000618 + 5 C -0.038539 -0.000888 + 6 C 0.025555 0.000957 + 7 H 0.017670 -0.000045 + 8 H 0.004977 0.000091 + 9 C 0.017112 -0.000058 + 10 H 0.047387 0.000006 + 11 H 0.064867 -0.000004 + 12 H 0.038600 -0.000021 + 13 H 0.039859 0.000148 + 14 H 0.044490 0.000045 + 15 I -0.083479 0.000129 + 16 Br -0.587313 0.027515 + 17 Ni 0.323020 0.974681 + 18 N -0.288923 0.036777 + 19 C -0.044626 -0.020135 + 20 C -0.029775 0.012334 + 21 C 0.066148 -0.027404 + 22 C -0.060451 0.013690 + 23 C 0.135013 -0.018178 + 24 C 0.146911 -0.017375 + 25 C -0.065221 0.013313 + 26 C 0.057118 -0.026410 + 27 C -0.039815 0.011588 + 28 C -0.037395 -0.018976 + 29 N -0.287641 0.035929 + 30 C 0.057302 0.002616 + 31 H 0.026255 0.000296 + 32 H 0.032655 0.001375 + 33 H 0.019877 -0.000083 + 34 H 0.020090 -0.000065 + 35 H 0.031958 0.001325 + 36 H 0.026093 0.000356 + 37 C 0.052587 0.002687 + 38 H 0.100196 -0.001135 + 39 H 0.094241 -0.001250 + 40 H 0.033263 0.000513 + 41 H 0.101179 -0.001236 + 42 H 0.089420 -0.001043 + 43 H 0.031954 0.000473 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.057402 -0.001978 + 2 C 0.030442 0.000956 + 3 C -0.030685 -0.002085 + 4 C -0.102331 0.000618 + 5 C 0.001320 -0.000740 + 6 C 0.070045 0.001002 + 9 C 0.167965 -0.000078 + 15 I -0.083479 0.000129 + 16 Br -0.587313 0.027515 + 17 Ni 0.323020 0.974681 + 18 N -0.288923 0.036777 + 19 C -0.044626 -0.020135 + 20 C -0.003520 0.012629 + 21 C 0.098804 -0.026029 + 22 C -0.040574 0.013607 + 23 C 0.135013 -0.018178 + 24 C 0.146911 -0.017375 + 25 C -0.045131 0.013248 + 26 C 0.089076 -0.025085 + 27 C -0.013722 0.011944 + 28 C -0.037395 -0.018976 + 29 N -0.287641 0.035929 + 30 C 0.285003 0.000744 + 37 C 0.275141 0.000881 + Electronic spatial extent (au): = 9158.5307 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 2.2976 Y= -6.5545 Z= 5.2744 Tot= 8.7212 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -168.6328 YY= -181.0130 ZZ= -178.2228 + XY= 24.3019 XZ= 6.0712 YZ= -2.5138 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 7.3234 YY= -5.0568 ZZ= -2.2666 + XY= 24.3019 XZ= 6.0712 YZ= -2.5138 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 58.6904 YYY= 22.3356 ZZZ= -58.0954 XYY= 48.6333 + XXY= 2.5595 XXZ= 16.7171 XZZ= 28.2331 YZZ= 11.7928 + YYZ= 20.5895 XYZ= -9.3786 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4889.7450 YYYY= -3832.8198 ZZZZ= -3116.9032 XXXY= -85.4724 + XXXZ= -66.8867 YYYX= -66.0318 YYYZ= -53.2591 ZZZX= -54.4238 + ZZZY= -104.2525 XXYY= -1499.8408 XXZZ= -1307.6051 YYZZ= -1121.7450 + XXYZ= 6.6052 YYXZ= -73.6516 ZZXY= -68.2144 + N-N= 3.606196150710D+03 E-N=-1.955540355912D+04 KE= 5.024884200703D+03 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) -0.00077 -0.86813 -0.30977 -0.28958 + 2 C(13) 0.00023 0.26379 0.09413 0.08799 + 3 C(13) -0.00037 -0.41821 -0.14923 -0.13950 + 4 C(13) 0.00014 0.15569 0.05555 0.05193 + 5 C(13) -0.00083 -0.92880 -0.33142 -0.30982 + 6 C(13) -0.00040 -0.44586 -0.15909 -0.14872 + 7 H(1) -0.00001 -0.05404 -0.01928 -0.01802 + 8 H(1) 0.00003 0.14714 0.05250 0.04908 + 9 C(13) -0.00005 -0.06016 -0.02147 -0.02007 + 10 H(1) 0.00000 0.00927 0.00331 0.00309 + 11 H(1) 0.00000 0.01333 0.00476 0.00445 + 12 H(1) 0.00000 0.00420 0.00150 0.00140 + 13 H(1) 0.00001 0.05450 0.01945 0.01818 + 14 H(1) -0.00005 -0.23294 -0.08312 -0.07770 + 15 I(127) -0.00000 -0.00007 -0.00003 -0.00002 + 16 Br(79) -0.00625 -7.02155 -2.50546 -2.34214 + 17 Ni(61) 0.07372 -29.49748 -10.52544 -9.83930 + 18 N(14) 0.07262 23.46314 8.37223 7.82646 + 19 C(13) -0.00281 -3.16348 -1.12881 -1.05522 + 20 C(13) 0.00592 6.65215 2.37365 2.21892 + 21 C(13) -0.00406 -4.56970 -1.63058 -1.52429 + 22 C(13) 0.00364 4.08670 1.45824 1.36318 + 23 C(13) -0.00575 -6.46834 -2.30806 -2.15761 + 24 C(13) -0.00563 -6.33231 -2.25952 -2.11223 + 25 C(13) 0.00357 4.01009 1.43090 1.33762 + 26 C(13) -0.00388 -4.35984 -1.55570 -1.45429 + 27 C(13) 0.00580 6.51882 2.32608 2.17444 + 28 C(13) -0.00251 -2.81947 -1.00606 -0.94047 + 29 N(14) 0.07333 23.69240 8.45404 7.90293 + 30 C(13) 0.00435 4.89008 1.74490 1.63116 + 31 H(1) 0.00009 0.41079 0.14658 0.13702 + 32 H(1) 0.00039 1.75454 0.62606 0.58525 + 33 H(1) 0.00001 0.05085 0.01815 0.01696 + 34 H(1) 0.00002 0.07935 0.02831 0.02647 + 35 H(1) 0.00038 1.68772 0.60222 0.56296 + 36 H(1) 0.00011 0.47268 0.16867 0.15767 + 37 C(13) 0.00436 4.90543 1.75038 1.63627 + 38 H(1) -0.00033 -1.47853 -0.52758 -0.49318 + 39 H(1) -0.00038 -1.69944 -0.60640 -0.56687 + 40 H(1) 0.00017 0.77456 0.27638 0.25837 + 41 H(1) -0.00026 -1.16365 -0.41522 -0.38815 + 42 H(1) -0.00040 -1.80286 -0.64330 -0.60137 + 43 H(1) 0.00015 0.67948 0.24246 0.22665 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000768 0.001836 -0.002604 + 2 Atom -0.001292 0.001942 -0.000649 + 3 Atom -0.000657 0.003102 -0.002445 + 4 Atom -0.002014 0.002213 -0.000199 + 5 Atom -0.003070 0.001173 0.001897 + 6 Atom -0.003868 -0.000994 0.004861 + 7 Atom -0.000406 0.001344 -0.000937 + 8 Atom -0.000780 0.001689 -0.000909 + 9 Atom -0.000603 0.001032 -0.000429 + 10 Atom -0.000157 0.000328 -0.000171 + 11 Atom -0.000448 0.000574 -0.000126 + 12 Atom -0.000384 0.001190 -0.000806 + 13 Atom -0.002736 -0.001395 0.004131 + 14 Atom -0.002152 -0.003829 0.005981 + 15 Atom 0.001539 -0.000619 -0.000920 + 16 Atom 0.234932 -0.038961 -0.195972 + 17 Atom 1.118879 0.380940 -1.499819 + 18 Atom 0.052340 -0.044834 -0.007506 + 19 Atom 0.017055 0.000549 -0.017605 + 20 Atom 0.002912 -0.004524 0.001612 + 21 Atom 0.009672 0.005144 -0.014816 + 22 Atom -0.002193 -0.002970 0.005163 + 23 Atom 0.009092 0.006522 -0.015614 + 24 Atom 0.007561 0.011707 -0.019268 + 25 Atom -0.005701 0.000252 0.005449 + 26 Atom 0.008590 0.008695 -0.017285 + 27 Atom -0.004318 0.002129 0.002189 + 28 Atom 0.009646 0.010825 -0.020471 + 29 Atom -0.049043 0.073098 -0.024055 + 30 Atom 0.004095 0.001202 -0.005298 + 31 Atom 0.001866 -0.000968 -0.000898 + 32 Atom -0.000074 0.000615 -0.000541 + 33 Atom -0.000373 0.000250 0.000123 + 34 Atom -0.000891 0.000933 -0.000042 + 35 Atom 0.000750 -0.000182 -0.000568 + 36 Atom 0.000028 0.000913 -0.000941 + 37 Atom 0.007793 -0.002032 -0.005761 + 38 Atom -0.000184 0.005704 -0.005520 + 39 Atom 0.005192 -0.001354 -0.003838 + 40 Atom 0.002115 -0.000161 -0.001955 + 41 Atom 0.007702 -0.002484 -0.005218 + 42 Atom 0.007659 -0.003959 -0.003699 + 43 Atom 0.002132 -0.000109 -0.002023 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -0.002687 -0.001529 0.001308 + 2 Atom -0.001810 -0.000810 0.001772 + 3 Atom -0.000064 0.000571 0.000535 + 4 Atom 0.000755 0.000433 0.002938 + 5 Atom 0.000604 0.000959 0.004728 + 6 Atom -0.002806 -0.004104 0.007014 + 7 Atom -0.001301 -0.000247 0.000505 + 8 Atom -0.000086 0.000073 0.000651 + 9 Atom 0.001098 0.000619 0.001322 + 10 Atom 0.001320 0.001109 0.001306 + 11 Atom 0.000530 0.000349 0.000831 + 12 Atom 0.001184 0.000376 0.000703 + 13 Atom 0.001196 0.002278 0.003849 + 14 Atom -0.001439 -0.005122 0.002813 + 15 Atom -0.001471 -0.001226 0.000602 + 16 Atom 0.291131 -0.081828 0.092257 + 17 Atom 0.743145 1.322373 -2.212998 + 18 Atom -0.026737 0.053010 -0.007650 + 19 Atom 0.010946 0.015053 -0.011414 + 20 Atom -0.001655 0.000221 0.003478 + 21 Atom 0.005119 0.013376 -0.014046 + 22 Atom -0.004342 -0.001215 0.002898 + 23 Atom 0.000691 0.017359 -0.020210 + 24 Atom -0.000021 0.011367 -0.021219 + 25 Atom -0.002581 -0.002500 0.001431 + 26 Atom 0.004439 0.008661 -0.014561 + 27 Atom 0.001942 -0.003191 0.000029 + 28 Atom 0.012632 0.006083 -0.013979 + 29 Atom 0.013019 -0.009997 -0.041710 + 30 Atom 0.007721 0.000219 -0.000568 + 31 Atom 0.000893 0.000811 0.000332 + 32 Atom 0.000428 0.000149 -0.000571 + 33 Atom -0.001542 0.001051 -0.001272 + 34 Atom -0.001344 0.000678 -0.001432 + 35 Atom 0.000065 0.000468 -0.000363 + 36 Atom 0.001667 -0.000498 -0.000554 + 37 Atom 0.005870 -0.000331 -0.000559 + 38 Atom 0.008114 0.002233 0.002719 + 39 Atom 0.006602 -0.003886 -0.002723 + 40 Atom 0.002786 0.000437 0.000291 + 41 Atom 0.007931 0.005061 0.002214 + 42 Atom 0.002935 -0.003713 -0.001023 + 43 Atom 0.002816 -0.000193 -0.000115 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.0032 -0.431 -0.154 -0.144 0.3092 -0.0809 0.9476 + 1 C(13) Bbb -0.0014 -0.184 -0.066 -0.062 0.7181 0.6731 -0.1768 + Bcc 0.0046 0.616 0.220 0.205 -0.6235 0.7351 0.2662 + + Baa -0.0021 -0.282 -0.101 -0.094 0.9161 0.4003 0.0222 + 2 C(13) Bbb -0.0015 -0.206 -0.073 -0.069 0.1472 -0.3873 0.9101 + Bcc 0.0036 0.488 0.174 0.163 -0.3729 0.8305 0.4138 + + Baa -0.0027 -0.357 -0.127 -0.119 -0.2758 -0.0919 0.9568 + 3 C(13) Bbb -0.0005 -0.066 -0.024 -0.022 0.9612 -0.0237 0.2748 + Bcc 0.0032 0.423 0.151 0.141 -0.0026 0.9955 0.0948 + + Baa -0.0022 -0.297 -0.106 -0.099 0.5915 -0.5134 0.6217 + 4 C(13) Bbb -0.0021 -0.280 -0.100 -0.093 0.7947 0.2411 -0.5571 + Bcc 0.0043 0.577 0.206 0.193 0.1362 0.8236 0.5506 + + Baa -0.0034 -0.458 -0.163 -0.153 0.6969 0.4684 -0.5431 + 5 C(13) Bbb -0.0030 -0.402 -0.143 -0.134 0.7076 -0.5724 0.4143 + Bcc 0.0064 0.860 0.307 0.287 0.1168 0.6731 0.7303 + + Baa -0.0057 -0.763 -0.272 -0.254 0.2943 0.8446 -0.4472 + 6 C(13) Bbb -0.0055 -0.737 -0.263 -0.246 0.9027 -0.0921 0.4202 + Bcc 0.0112 1.500 0.535 0.500 -0.3138 0.5274 0.7896 + + Baa -0.0011 -0.590 -0.210 -0.197 0.8242 0.4947 -0.2757 + 7 H(1) Bbb -0.0010 -0.552 -0.197 -0.184 0.3283 -0.0207 0.9444 + Bcc 0.0021 1.141 0.407 0.381 -0.4615 0.8688 0.1795 + + Baa -0.0011 -0.581 -0.207 -0.194 -0.2818 -0.2269 0.9322 + 8 H(1) Bbb -0.0008 -0.403 -0.144 -0.134 0.9591 -0.0410 0.2800 + Bcc 0.0018 0.984 0.351 0.328 -0.0254 0.9730 0.2292 + + Baa -0.0012 -0.163 -0.058 -0.054 0.2704 -0.5827 0.7663 + 9 C(13) Bbb -0.0011 -0.152 -0.054 -0.051 0.8791 -0.1751 -0.4434 + Bcc 0.0024 0.315 0.113 0.105 0.3925 0.7936 0.4649 + + Baa -0.0013 -0.680 -0.242 -0.227 0.7502 -0.0833 -0.6560 + 10 H(1) Bbb -0.0012 -0.664 -0.237 -0.222 -0.3793 0.7584 -0.5301 + Bcc 0.0025 1.344 0.479 0.448 0.5416 0.6465 0.5373 + + Baa -0.0007 -0.362 -0.129 -0.121 0.3079 -0.6130 0.7277 + 11 H(1) Bbb -0.0007 -0.358 -0.128 -0.119 0.8914 -0.0816 -0.4459 + Bcc 0.0013 0.720 0.257 0.240 0.3327 0.7859 0.5212 + + Baa -0.0010 -0.549 -0.196 -0.183 -0.0214 -0.2917 0.9563 + 12 H(1) Bbb -0.0010 -0.544 -0.194 -0.181 0.8903 -0.4408 -0.1146 + Bcc 0.0020 1.092 0.390 0.364 0.4549 0.8489 0.2691 + + Baa -0.0034 -1.834 -0.655 -0.612 0.9133 -0.4010 -0.0710 + 13 H(1) Bbb -0.0034 -1.794 -0.640 -0.598 0.3130 0.8028 -0.5075 + Bcc 0.0068 3.629 1.295 1.210 0.2605 0.4413 0.8587 + + Baa -0.0047 -2.498 -0.891 -0.833 0.7658 0.6087 0.2073 + 14 H(1) Bbb -0.0045 -2.421 -0.864 -0.808 -0.4837 0.7577 -0.4381 + Bcc 0.0092 4.919 1.755 1.641 -0.4237 0.2353 0.8747 + + Baa -0.0014 -0.153 -0.055 -0.051 0.4105 0.0704 0.9091 + 15 I(127) Bbb -0.0014 -0.146 -0.052 -0.049 0.3601 0.9034 -0.2326 + Bcc 0.0028 0.300 0.107 0.100 0.8377 -0.4229 -0.3455 + + Baa -0.3326 -44.616 -15.920 -14.882 0.4141 -0.6199 0.6665 + 16 Br(79) Bbb -0.0878 -11.771 -4.200 -3.926 -0.3329 0.5783 0.7448 + Bcc 0.4204 56.387 20.120 18.809 0.8472 0.5303 -0.0331 + + Baa -3.4637 165.432 59.030 55.182 -0.3136 0.5185 0.7955 + 17 Ni(61) Bbb 1.5777 -75.354 -26.888 -25.135 0.8839 0.4654 0.0451 + Bcc 1.8860 -90.078 -32.142 -30.047 -0.3468 0.7173 -0.6043 + + Baa -0.0533 -2.057 -0.734 -0.686 0.3604 0.8935 -0.2678 + 18 N(14) Bbb -0.0354 -1.366 -0.487 -0.456 -0.3802 0.4029 0.8325 + Bcc 0.0887 3.423 1.221 1.142 0.8518 -0.1983 0.4849 + + Baa -0.0302 -4.059 -1.448 -1.354 -0.3629 0.4345 0.8243 + 19 C(13) Bbb 0.0056 0.749 0.267 0.250 -0.1412 0.8488 -0.5095 + Bcc 0.0247 3.310 1.181 1.104 0.9211 0.3013 0.2466 + + Baa -0.0064 -0.855 -0.305 -0.285 0.1702 0.9016 -0.3976 + 20 C(13) Bbb 0.0027 0.364 0.130 0.121 0.6939 0.1768 0.6980 + Bcc 0.0037 0.491 0.175 0.164 0.6997 -0.3947 -0.5955 + + Baa -0.0275 -3.693 -1.318 -1.232 -0.3579 0.4156 0.8362 + 21 C(13) Bbb 0.0118 1.577 0.563 0.526 0.3713 0.8850 -0.2810 + Bcc 0.0158 2.116 0.755 0.706 0.8568 -0.2099 0.4711 + + Baa -0.0071 -0.952 -0.340 -0.318 0.6425 0.7575 -0.1154 + 22 C(13) Bbb 0.0002 0.028 0.010 0.009 0.7040 -0.5240 0.4794 + Bcc 0.0069 0.924 0.330 0.308 -0.3027 0.3893 0.8700 + + Baa -0.0333 -4.466 -1.594 -1.490 -0.3484 0.4292 0.8333 + 23 C(13) Bbb 0.0086 1.159 0.413 0.386 0.7296 0.6823 -0.0464 + Bcc 0.0246 3.307 1.180 1.103 -0.5885 0.5918 -0.5508 + + Baa -0.0326 -4.379 -1.562 -1.461 -0.2470 0.4182 0.8741 + 24 C(13) Bbb 0.0083 1.119 0.399 0.373 0.9117 0.4059 0.0634 + Bcc 0.0243 3.259 1.163 1.087 -0.3282 0.8126 -0.4815 + + Baa -0.0070 -0.933 -0.333 -0.311 0.9395 0.3060 0.1541 + 25 C(13) Bbb 0.0003 0.045 0.016 0.015 -0.2333 0.9007 -0.3664 + Bcc 0.0066 0.887 0.317 0.296 -0.2509 0.3083 0.9176 + + Baa -0.0265 -3.556 -1.269 -1.186 -0.2670 0.3970 0.8781 + 26 C(13) Bbb 0.0112 1.506 0.537 0.502 0.9564 -0.0028 0.2920 + Bcc 0.0153 2.050 0.732 0.684 0.1184 0.9178 -0.3789 + + Baa -0.0060 -0.809 -0.289 -0.270 0.9095 -0.2178 0.3541 + 27 C(13) Bbb 0.0022 0.291 0.104 0.097 0.0108 0.8639 0.5035 + Bcc 0.0039 0.517 0.185 0.173 -0.4156 -0.4541 0.7881 + + Baa -0.0287 -3.847 -1.373 -1.283 -0.2701 0.3969 0.8772 + 28 C(13) Bbb 0.0048 0.649 0.232 0.217 0.7383 -0.4994 0.4533 + Bcc 0.0238 3.198 1.141 1.067 0.6180 0.7701 -0.1582 + + Baa -0.0526 -2.028 -0.724 -0.677 0.9325 0.0230 0.3604 + 29 N(14) Bbb -0.0377 -1.455 -0.519 -0.485 -0.3433 0.3659 0.8650 + Bcc 0.0903 3.483 1.243 1.162 0.1120 0.9304 -0.3491 + + Baa -0.0058 -0.783 -0.279 -0.261 -0.4263 0.5273 0.7350 + 30 C(13) Bbb -0.0047 -0.627 -0.224 -0.209 0.4762 -0.5601 0.6779 + Bcc 0.0105 1.410 0.503 0.470 0.7691 0.6390 -0.0123 + + Baa -0.0013 -0.684 -0.244 -0.228 -0.1136 0.8570 -0.5027 + 31 H(1) Bbb -0.0011 -0.574 -0.205 -0.191 -0.3596 0.4362 0.8249 + Bcc 0.0024 1.258 0.449 0.420 0.9262 0.2745 0.2586 + + Baa -0.0009 -0.478 -0.170 -0.159 -0.3687 0.4186 0.8299 + 32 H(1) Bbb -0.0001 -0.038 -0.013 -0.013 0.8711 -0.1559 0.4657 + Bcc 0.0010 0.515 0.184 0.172 0.3243 0.8947 -0.3071 + + Baa -0.0016 -0.872 -0.311 -0.291 0.7770 0.6294 -0.0091 + 33 H(1) Bbb -0.0010 -0.519 -0.185 -0.173 -0.3423 0.4347 0.8330 + Bcc 0.0026 1.391 0.496 0.464 -0.5282 0.6441 -0.5533 + + Baa -0.0016 -0.859 -0.306 -0.286 0.8589 0.5043 0.0892 + 34 H(1) Bbb -0.0010 -0.526 -0.188 -0.175 -0.3275 0.4070 0.8527 + Bcc 0.0026 1.384 0.494 0.462 -0.3937 0.7616 -0.5147 + + Baa -0.0009 -0.482 -0.172 -0.161 -0.2596 0.4525 0.8531 + 35 H(1) Bbb 0.0000 0.001 0.000 0.000 0.1831 0.8905 -0.4166 + Bcc 0.0009 0.481 0.172 0.161 0.9482 -0.0480 0.3140 + + Baa -0.0013 -0.679 -0.242 -0.227 0.7922 -0.5260 0.3094 + 36 H(1) Bbb -0.0011 -0.581 -0.207 -0.194 -0.1232 0.3587 0.9253 + Bcc 0.0024 1.261 0.450 0.420 0.5976 0.7712 -0.2194 + + Baa -0.0059 -0.791 -0.282 -0.264 -0.1030 0.2938 0.9503 + 37 C(13) Bbb -0.0047 -0.625 -0.223 -0.208 -0.4123 0.8568 -0.3096 + Bcc 0.0106 1.416 0.505 0.472 0.9052 0.4237 -0.0329 + + Baa -0.0064 -3.393 -1.211 -1.132 -0.4857 0.1319 0.8641 + 38 H(1) Bbb -0.0057 -3.057 -1.091 -1.020 0.6667 -0.5834 0.4639 + Bcc 0.0121 6.451 2.302 2.152 0.5653 0.8014 0.1954 + + Baa -0.0057 -3.023 -1.079 -1.008 -0.2346 0.7499 0.6185 + 39 H(1) Bbb -0.0052 -2.750 -0.981 -0.917 0.5436 -0.4263 0.7231 + Bcc 0.0108 5.773 2.060 1.926 0.8059 0.5059 -0.3076 + + Baa -0.0020 -1.084 -0.387 -0.362 -0.5608 0.8259 0.0579 + 40 H(1) Bbb -0.0020 -1.067 -0.381 -0.356 -0.0400 -0.0969 0.9945 + Bcc 0.0040 2.152 0.768 0.718 0.8270 0.5554 0.0874 + + Baa -0.0073 -3.886 -1.387 -1.296 -0.5084 0.5252 0.6824 + 41 H(1) Bbb -0.0064 -3.392 -1.210 -1.131 -0.1629 0.7195 -0.6751 + Bcc 0.0136 7.278 2.597 2.428 0.8456 0.4544 0.2803 + + Baa -0.0049 -2.611 -0.932 -0.871 0.1263 0.5247 0.8419 + 42 H(1) Bbb -0.0046 -2.448 -0.873 -0.817 -0.3366 0.8210 -0.4612 + Bcc 0.0095 5.059 1.805 1.688 0.9331 0.2251 -0.2803 + + Baa -0.0020 -1.088 -0.388 -0.363 0.3255 -0.4243 0.8450 + 43 H(1) Bbb -0.0020 -1.073 -0.383 -0.358 -0.4583 0.7109 0.5335 + Bcc 0.0041 2.161 0.771 0.721 0.8271 0.5609 -0.0369 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Dec 19 08:17:02 2023, MaxMem= 4718592000 cpu: 17.3 elap: 0.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l9999.exe) + Unable to Open any file for archive entry. + 1\1\GINC-JST037\FOpt\UPBE1PBE\Gen\C19H19Br1I1N2Ni1(2)\GALLARAT\19-Dec- + 2023\0\\#p pbe1pbe/gen opt=(nolinear,maxstep=20) pseudo=read empirical + dispersion=gd3bj freq=noraman geom=check guess=read\\Cat1_TSOA_CfA_Cf0 + _IRCf\\0,2\C,-0.4335927736,-0.9397408666,-2.1900663645\C,0.9394186019, + -0.7200326405,-2.3171146399\C,1.8245681846,-1.4841058181,-1.5630847223 + \C,1.3683072746,-2.4751688434,-0.6835146427\C,-0.0115006695,-2.6535674 + 497,-0.5551164529\C,-0.9165691289,-1.8921064308,-1.2956760998\H,1.3166 + 129307,0.0379664858,-3.0059062104\H,2.8989881171,-1.3082307156,-1.6669 + 293757\C,2.340446539,-3.3231844038,0.0823910322\H,1.8387192223,-3.8999 + 194552,0.8712628967\H,2.8465923627,-4.0407820191,-0.5839077226\H,3.125 + 292047,-2.7089251674,0.5505060735\H,-0.4093005079,-3.3904450135,0.1471 + 64092\H,-1.9872294593,-2.0559561417,-1.1665255988\I,-1.7663066197,0.15 + 94060567,-3.3576932852\Br,-2.6370605196,-1.9856793946,2.1868084762\Ni, + -1.4282104965,-0.2348033763,1.3281283745\N,-1.7143599567,1.3888504018, + 0.2345724494\C,-2.9088493591,1.8611148973,-0.1581600855\C,-2.992865830 + 9,3.0211417065,-0.9331229478\C,-1.8295326902,3.6777547455,-1.317283367 + 6\C,-0.6005988737,3.1664155889,-0.9175158664\C,-0.579765685,2.01567298 + 9,-0.1311136514\C,0.6571734422,1.4041801774,0.3949560698\C,1.939074974 + 4,1.8637775057,0.0930629497\C,3.0281447521,1.2319274922,0.6799703804\C + ,2.8068317423,0.1719705875,1.5532827158\C,1.4996530845,-0.2479502827,1 + .8122447667\N,0.4579404592,0.3625861358,1.2235918566\C,-4.1170486818,1 + .089897519,0.253882266\H,-3.9730786785,3.3928895694,-1.2355734243\H,-1 + .878404015,4.5811744818,-1.9287236457\H,0.3259247145,3.6622922174,-1.2 + 053672747\H,2.0846573454,2.6988082261,-0.5916342876\H,4.0442345599,1.5 + 677382182,0.4617663469\H,3.6400324248,-0.3351379863,2.0427921107\C,1.1 + 921407981,-1.3578943411,2.7598202625\H,-4.1339151877,0.9449789421,1.34 + 46195328\H,-4.0863266621,0.0797586852,-0.1839157588\H,-5.0408372872,1. + 5896155367,-0.0641623973\H,0.5071528677,-2.0835610488,2.2964387223\H,0 + .6591923994,-0.9649757192,3.6399052345\H,2.1042542416,-1.8677510514,3. + 0949412149\\Version=ES64L-G16RevC.01\State=2-A\HF=-5223.2602569\S2=0.7 + 79391\S2-1=0.\S2A=0.75038\RMSD=5.334e-09\RMSF=4.421e-06\Dipole=2.33933 + 05,2.2903364,-1.0270908\Quadrupole=11.2350503,3.5337901,-14.7688404,-8 + .7079418,10.8534199,-1.2584188\PG=C01 [X(C19H19Br1I1N2Ni1)]\\@ + The archive entry for this job was punched. + + + WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. + WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... + AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY + Leave Link 9999 at Tue Dec 19 08:17:02 2023, MaxMem= 4718592000 cpu: 0.6 elap: 0.0 + Job cpu time: 1 days 1 hours 59 minutes 0.2 seconds. + Elapsed time: 0 days 0 hours 43 minutes 54.7 seconds. + File lengths (MBytes): RWF= 312 Int= 0 D2E= 0 Chk= 33 Scr= 1 + Normal termination of Gaussian 16 at Tue Dec 19 08:17:02 2023. + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1.exe) + Link1: Proceeding to internal job step number 2. + -------------------------------------------------------------------- + #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UPBE1PBE/ChkBas Freq + -------------------------------------------------------------------- + 1/8=20,10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,67=1,70=2,71=2,74=-13,82=7,116=2,124=41,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/8=20,10=4,30=1/3; + 99//99; + Leave Link 1 at Tue Dec 19 08:17:02 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l101.exe) + Structure from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + ---------------------- + Cat1_TSOA_CfA_Cf0_IRCf + ---------------------- + Charge = 0 Multiplicity = 2 + Redundant internal coordinates found in file. (old form). + C,0,-0.4335927736,-0.9397408666,-2.1900663645 + C,0,0.9394186019,-0.7200326405,-2.3171146399 + C,0,1.8245681846,-1.4841058181,-1.5630847223 + C,0,1.3683072746,-2.4751688434,-0.6835146427 + C,0,-0.0115006695,-2.6535674497,-0.5551164529 + C,0,-0.9165691289,-1.8921064308,-1.2956760998 + H,0,1.3166129307,0.0379664858,-3.0059062104 + H,0,2.8989881171,-1.3082307156,-1.6669293757 + C,0,2.340446539,-3.3231844038,0.0823910322 + H,0,1.8387192223,-3.8999194552,0.8712628967 + H,0,2.8465923627,-4.0407820191,-0.5839077226 + H,0,3.125292047,-2.7089251674,0.5505060735 + H,0,-0.4093005079,-3.3904450135,0.147164092 + H,0,-1.9872294593,-2.0559561417,-1.1665255988 + I,0,-1.7663066197,0.1594060567,-3.3576932852 + Br,0,-2.6370605196,-1.9856793946,2.1868084762 + Ni,0,-1.4282104965,-0.2348033763,1.3281283745 + N,0,-1.7143599567,1.3888504018,0.2345724494 + C,0,-2.9088493591,1.8611148973,-0.1581600855 + C,0,-2.9928658309,3.0211417065,-0.9331229478 + C,0,-1.8295326902,3.6777547455,-1.3172833676 + C,0,-0.6005988737,3.1664155889,-0.9175158664 + C,0,-0.579765685,2.015672989,-0.1311136514 + C,0,0.6571734422,1.4041801774,0.3949560698 + C,0,1.9390749744,1.8637775057,0.0930629497 + C,0,3.0281447521,1.2319274922,0.6799703804 + C,0,2.8068317423,0.1719705875,1.5532827158 + C,0,1.4996530845,-0.2479502827,1.8122447667 + N,0,0.4579404592,0.3625861358,1.2235918566 + C,0,-4.1170486818,1.089897519,0.253882266 + H,0,-3.9730786785,3.3928895694,-1.2355734243 + H,0,-1.878404015,4.5811744818,-1.9287236457 + H,0,0.3259247145,3.6622922174,-1.2053672747 + H,0,2.0846573454,2.6988082261,-0.5916342876 + H,0,4.0442345599,1.5677382182,0.4617663469 + H,0,3.6400324248,-0.3351379863,2.0427921107 + C,0,1.1921407981,-1.3578943411,2.7598202625 + H,0,-4.1339151877,0.9449789421,1.3446195328 + H,0,-4.0863266621,0.0797586852,-0.1839157588 + H,0,-5.0408372872,1.5896155367,-0.0641623973 + H,0,0.5071528677,-2.0835610488,2.2964387223 + H,0,0.6591923994,-0.9649757192,3.6399052345 + H,0,2.1042542416,-1.8677510514,3.0949412149 + Recover connectivity data from disk. + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 + NAtoms= 43 NQM= 43 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 1 1 12 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 0 1 + AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 1 1 1 1 127 79 58 14 12 12 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 78.9183361 57.9353471 14.0030740 12.0000000 12.0000000 + NucSpn= 1 1 1 1 5 3 0 2 0 0 + AtZEff= 1.0000000 1.0000000 1.0000000 1.00000005830.0000000 24.5000000 25.4800000 4.5500000 3.6000000 3.6000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 -71.0000000 31.3000000 0.0000000 2.0440000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.8132800 2.1063990 0.0000000 0.4037610 0.0000000 0.0000000 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 53.0000000 35.0000000 28.0000000 7.0000000 6.0000000 6.0000000 + + Atom 21 22 23 24 25 26 27 28 29 30 + IAtWgt= 12 12 12 12 12 12 12 12 14 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 2 0 + AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 6.0000000 + + Atom 31 32 33 34 35 36 37 38 39 40 + IAtWgt= 1 1 1 1 1 1 12 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 0 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 + + Atom 41 42 43 + IAtWgt= 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Dec 19 08:17:02 2023, MaxMem= 4718592000 cpu: 5.3 elap: 0.2 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3963 calculate D2E/DX2 analytically ! + ! R2 R(1,6) 1.3929 calculate D2E/DX2 analytically ! + ! R3 R(1,15) 2.0851 calculate D2E/DX2 analytically ! + ! R4 R(1,17) 3.7234 calculate D2E/DX2 analytically ! + ! R5 R(2,3) 1.3914 calculate D2E/DX2 analytically ! + ! R6 R(2,7) 1.0915 calculate D2E/DX2 analytically ! + ! R7 R(3,4) 1.4014 calculate D2E/DX2 analytically ! + ! R8 R(3,8) 1.0937 calculate D2E/DX2 analytically ! + ! R9 R(4,5) 1.3972 calculate D2E/DX2 analytically ! + ! R10 R(4,9) 1.5003 calculate D2E/DX2 analytically ! + ! R11 R(5,6) 1.3955 calculate D2E/DX2 analytically ! + ! R12 R(5,13) 1.0929 calculate D2E/DX2 analytically ! + ! R13 R(6,14) 1.0908 calculate D2E/DX2 analytically ! + ! R14 R(9,10) 1.0985 calculate D2E/DX2 analytically ! + ! R15 R(9,11) 1.1023 calculate D2E/DX2 analytically ! + ! R16 R(9,12) 1.1011 calculate D2E/DX2 analytically ! + ! R17 R(15,17) 4.7145 calculate D2E/DX2 analytically ! + ! R18 R(16,17) 2.2944 calculate D2E/DX2 analytically ! + ! R19 R(17,18) 1.9784 calculate D2E/DX2 analytically ! + ! R20 R(17,29) 1.9813 calculate D2E/DX2 analytically ! + ! R21 R(18,19) 1.3432 calculate D2E/DX2 analytically ! + ! R22 R(18,23) 1.3468 calculate D2E/DX2 analytically ! + ! R23 R(19,20) 1.3976 calculate D2E/DX2 analytically ! + ! R24 R(19,30) 1.4914 calculate D2E/DX2 analytically ! + ! R25 R(20,21) 1.39 calculate D2E/DX2 analytically ! + ! R26 R(20,31) 1.0911 calculate D2E/DX2 analytically ! + ! R27 R(21,22) 1.3898 calculate D2E/DX2 analytically ! + ! R28 R(21,32) 1.092 calculate D2E/DX2 analytically ! + ! R29 R(22,23) 1.3939 calculate D2E/DX2 analytically ! + ! R30 R(22,33) 1.0896 calculate D2E/DX2 analytically ! + ! R31 R(23,24) 1.4767 calculate D2E/DX2 analytically ! + ! R32 R(24,25) 1.3949 calculate D2E/DX2 analytically ! + ! R33 R(24,29) 1.3458 calculate D2E/DX2 analytically ! + ! R34 R(25,26) 1.3892 calculate D2E/DX2 analytically ! + ! R35 R(25,34) 1.0896 calculate D2E/DX2 analytically ! + ! R36 R(26,27) 1.3911 calculate D2E/DX2 analytically ! + ! R37 R(26,35) 1.0922 calculate D2E/DX2 analytically ! + ! R38 R(27,28) 1.3972 calculate D2E/DX2 analytically ! + ! R39 R(27,36) 1.0913 calculate D2E/DX2 analytically ! + ! R40 R(28,29) 1.3433 calculate D2E/DX2 analytically ! + ! R41 R(28,37) 1.4915 calculate D2E/DX2 analytically ! + ! R42 R(30,38) 1.1005 calculate D2E/DX2 analytically ! + ! R43 R(30,39) 1.1014 calculate D2E/DX2 analytically ! + ! R44 R(30,40) 1.0974 calculate D2E/DX2 analytically ! + ! R45 R(37,41) 1.1002 calculate D2E/DX2 analytically ! + ! R46 R(37,42) 1.1013 calculate D2E/DX2 analytically ! + ! R47 R(37,43) 1.0974 calculate D2E/DX2 analytically ! + ! A1 A(2,1,6) 120.4625 calculate D2E/DX2 analytically ! + ! A2 A(2,1,15) 119.6443 calculate D2E/DX2 analytically ! + ! A3 A(2,1,17) 108.594 calculate D2E/DX2 analytically ! + ! A4 A(6,1,15) 119.8921 calculate D2E/DX2 analytically ! + ! A5 A(6,1,17) 55.2577 calculate D2E/DX2 analytically ! + ! A6 A(1,2,3) 119.3313 calculate D2E/DX2 analytically ! + ! A7 A(1,2,7) 120.4332 calculate D2E/DX2 analytically ! + ! A8 A(3,2,7) 120.234 calculate D2E/DX2 analytically ! + ! A9 A(2,3,4) 121.424 calculate D2E/DX2 analytically ! + ! A10 A(2,3,8) 119.0267 calculate D2E/DX2 analytically ! + ! A11 A(4,3,8) 119.5482 calculate D2E/DX2 analytically ! + ! A12 A(3,4,5) 118.0007 calculate D2E/DX2 analytically ! + ! A13 A(3,4,9) 120.6089 calculate D2E/DX2 analytically ! + ! A14 A(5,4,9) 121.3875 calculate D2E/DX2 analytically ! + ! A15 A(4,5,6) 121.47 calculate D2E/DX2 analytically ! + ! A16 A(4,5,13) 120.3044 calculate D2E/DX2 analytically ! + ! A17 A(6,5,13) 118.219 calculate D2E/DX2 analytically ! + ! A18 A(1,6,5) 119.2713 calculate D2E/DX2 analytically ! + ! A19 A(1,6,14) 121.2696 calculate D2E/DX2 analytically ! + ! A20 A(5,6,14) 119.4587 calculate D2E/DX2 analytically ! + ! A21 A(4,9,10) 111.5572 calculate D2E/DX2 analytically ! + ! A22 A(4,9,11) 110.9111 calculate D2E/DX2 analytically ! + ! A23 A(4,9,12) 111.32 calculate D2E/DX2 analytically ! + ! A24 A(10,9,11) 107.579 calculate D2E/DX2 analytically ! + ! A25 A(10,9,12) 108.2487 calculate D2E/DX2 analytically ! + ! A26 A(11,9,12) 107.0287 calculate D2E/DX2 analytically ! + ! A27 A(1,17,16) 110.4805 calculate D2E/DX2 analytically ! + ! A28 A(1,17,18) 70.8362 calculate D2E/DX2 analytically ! + ! A29 A(1,17,29) 75.6957 calculate D2E/DX2 analytically ! + ! A30 A(15,17,16) 113.4532 calculate D2E/DX2 analytically ! + ! A31 A(15,17,18) 51.069 calculate D2E/DX2 analytically ! + ! A32 A(15,17,29) 89.4624 calculate D2E/DX2 analytically ! + ! A33 A(16,17,18) 139.1958 calculate D2E/DX2 analytically ! + ! A34 A(16,17,29) 138.7138 calculate D2E/DX2 analytically ! + ! A35 A(18,17,29) 82.0142 calculate D2E/DX2 analytically ! + ! A36 A(17,18,19) 125.3671 calculate D2E/DX2 analytically ! + ! A37 A(17,18,23) 114.2171 calculate D2E/DX2 analytically ! + ! A38 A(19,18,23) 120.4074 calculate D2E/DX2 analytically ! + ! A39 A(18,19,20) 120.4928 calculate D2E/DX2 analytically ! + ! A40 A(18,19,30) 117.2477 calculate D2E/DX2 analytically ! + ! A41 A(20,19,30) 122.2558 calculate D2E/DX2 analytically ! + ! A42 A(19,20,21) 119.6714 calculate D2E/DX2 analytically ! + ! A43 A(19,20,31) 119.3738 calculate D2E/DX2 analytically ! + ! A44 A(21,20,31) 120.9524 calculate D2E/DX2 analytically ! + ! A45 A(20,21,22) 119.128 calculate D2E/DX2 analytically ! + ! A46 A(20,21,32) 120.5384 calculate D2E/DX2 analytically ! + ! A47 A(22,21,32) 120.3331 calculate D2E/DX2 analytically ! + ! A48 A(21,22,23) 118.6346 calculate D2E/DX2 analytically ! + ! A49 A(21,22,33) 120.5628 calculate D2E/DX2 analytically ! + ! A50 A(23,22,33) 120.7996 calculate D2E/DX2 analytically ! + ! A51 A(18,23,22) 121.6546 calculate D2E/DX2 analytically ! + ! A52 A(18,23,24) 114.5942 calculate D2E/DX2 analytically ! + ! A53 A(22,23,24) 123.7341 calculate D2E/DX2 analytically ! + ! A54 A(23,24,25) 123.797 calculate D2E/DX2 analytically ! + ! A55 A(23,24,29) 114.5712 calculate D2E/DX2 analytically ! + ! A56 A(25,24,29) 121.6223 calculate D2E/DX2 analytically ! + ! A57 A(24,25,26) 118.6318 calculate D2E/DX2 analytically ! + ! A58 A(24,25,34) 120.7502 calculate D2E/DX2 analytically ! + ! A59 A(26,25,34) 120.6177 calculate D2E/DX2 analytically ! + ! A60 A(25,26,27) 119.1488 calculate D2E/DX2 analytically ! + ! A61 A(25,26,35) 120.3385 calculate D2E/DX2 analytically ! + ! A62 A(27,26,35) 120.5119 calculate D2E/DX2 analytically ! + ! A63 A(26,27,28) 119.6174 calculate D2E/DX2 analytically ! + ! A64 A(26,27,36) 120.943 calculate D2E/DX2 analytically ! + ! A65 A(28,27,36) 119.4393 calculate D2E/DX2 analytically ! + ! A66 A(27,28,29) 120.5117 calculate D2E/DX2 analytically ! + ! A67 A(27,28,37) 122.2983 calculate D2E/DX2 analytically ! + ! A68 A(29,28,37) 117.1787 calculate D2E/DX2 analytically ! + ! A69 A(17,29,24) 114.0026 calculate D2E/DX2 analytically ! + ! A70 A(17,29,28) 125.3172 calculate D2E/DX2 analytically ! + ! A71 A(24,29,28) 120.4492 calculate D2E/DX2 analytically ! + ! A72 A(19,30,38) 110.7538 calculate D2E/DX2 analytically ! + ! A73 A(19,30,39) 109.9901 calculate D2E/DX2 analytically ! + ! A74 A(19,30,40) 111.4942 calculate D2E/DX2 analytically ! + ! A75 A(38,30,39) 105.8811 calculate D2E/DX2 analytically ! + ! A76 A(38,30,40) 109.5316 calculate D2E/DX2 analytically ! + ! A77 A(39,30,40) 109.022 calculate D2E/DX2 analytically ! + ! A78 A(28,37,41) 110.5868 calculate D2E/DX2 analytically ! + ! A79 A(28,37,42) 109.9967 calculate D2E/DX2 analytically ! + ! A80 A(28,37,43) 111.6181 calculate D2E/DX2 analytically ! + ! A81 A(41,37,42) 105.6991 calculate D2E/DX2 analytically ! + ! A82 A(41,37,43) 109.856 calculate D2E/DX2 analytically ! + ! A83 A(42,37,43) 108.9013 calculate D2E/DX2 analytically ! + ! D1 D(6,1,2,3) 1.4731 calculate D2E/DX2 analytically ! + ! D2 D(6,1,2,7) -178.9737 calculate D2E/DX2 analytically ! + ! D3 D(15,1,2,3) -178.1506 calculate D2E/DX2 analytically ! + ! D4 D(15,1,2,7) 1.4025 calculate D2E/DX2 analytically ! + ! D5 D(17,1,2,3) 61.4935 calculate D2E/DX2 analytically ! + ! D6 D(17,1,2,7) -118.9534 calculate D2E/DX2 analytically ! + ! D7 D(2,1,6,5) -1.8791 calculate D2E/DX2 analytically ! + ! D8 D(2,1,6,14) 178.3552 calculate D2E/DX2 analytically ! + ! D9 D(15,1,6,5) 177.7437 calculate D2E/DX2 analytically ! + ! D10 D(15,1,6,14) -2.022 calculate D2E/DX2 analytically ! + ! D11 D(17,1,6,5) -94.3019 calculate D2E/DX2 analytically ! + ! D12 D(17,1,6,14) 85.9324 calculate D2E/DX2 analytically ! + ! D13 D(2,1,17,16) -129.1574 calculate D2E/DX2 analytically ! + ! D14 D(2,1,17,18) 94.3217 calculate D2E/DX2 analytically ! + ! D15 D(2,1,17,29) 7.9436 calculate D2E/DX2 analytically ! + ! D16 D(6,1,17,16) -14.4725 calculate D2E/DX2 analytically ! + ! D17 D(6,1,17,18) -150.9934 calculate D2E/DX2 analytically ! + ! D18 D(6,1,17,29) 122.6285 calculate D2E/DX2 analytically ! + ! D19 D(1,2,3,4) 0.3508 calculate D2E/DX2 analytically ! + ! D20 D(1,2,3,8) 179.9656 calculate D2E/DX2 analytically ! + ! D21 D(7,2,3,4) -179.2032 calculate D2E/DX2 analytically ! + ! D22 D(7,2,3,8) 0.4115 calculate D2E/DX2 analytically ! + ! D23 D(2,3,4,5) -1.7013 calculate D2E/DX2 analytically ! + ! D24 D(2,3,4,9) 177.7001 calculate D2E/DX2 analytically ! + ! D25 D(8,3,4,5) 178.6859 calculate D2E/DX2 analytically ! + ! D26 D(8,3,4,9) -1.9127 calculate D2E/DX2 analytically ! + ! D27 D(3,4,5,6) 1.2821 calculate D2E/DX2 analytically ! + ! D28 D(3,4,5,13) -177.7567 calculate D2E/DX2 analytically ! + ! D29 D(9,4,5,6) -178.1143 calculate D2E/DX2 analytically ! + ! D30 D(9,4,5,13) 2.8469 calculate D2E/DX2 analytically ! + ! D31 D(3,4,9,10) 168.2276 calculate D2E/DX2 analytically ! + ! D32 D(3,4,9,11) -71.8663 calculate D2E/DX2 analytically ! + ! D33 D(3,4,9,12) 47.1889 calculate D2E/DX2 analytically ! + ! D34 D(5,4,9,10) -12.3916 calculate D2E/DX2 analytically ! + ! D35 D(5,4,9,11) 107.5145 calculate D2E/DX2 analytically ! + ! D36 D(5,4,9,12) -133.4303 calculate D2E/DX2 analytically ! + ! D37 D(4,5,6,1) 0.4786 calculate D2E/DX2 analytically ! + ! D38 D(4,5,6,14) -179.7515 calculate D2E/DX2 analytically ! + ! D39 D(13,5,6,1) 179.5368 calculate D2E/DX2 analytically ! + ! D40 D(13,5,6,14) -0.6933 calculate D2E/DX2 analytically ! + ! D41 D(1,17,18,19) 106.4291 calculate D2E/DX2 analytically ! + ! D42 D(1,17,18,23) -72.5161 calculate D2E/DX2 analytically ! + ! D43 D(15,17,18,19) 88.1866 calculate D2E/DX2 analytically ! + ! D44 D(15,17,18,23) -90.7586 calculate D2E/DX2 analytically ! + ! D45 D(16,17,18,19) 6.9736 calculate D2E/DX2 analytically ! + ! D46 D(16,17,18,23) -171.9716 calculate D2E/DX2 analytically ! + ! D47 D(29,17,18,19) -176.0083 calculate D2E/DX2 analytically ! + ! D48 D(29,17,18,23) 5.0465 calculate D2E/DX2 analytically ! + ! D49 D(1,17,29,24) 64.9871 calculate D2E/DX2 analytically ! + ! D50 D(1,17,29,28) -109.4818 calculate D2E/DX2 analytically ! + ! D51 D(15,17,29,24) 43.5344 calculate D2E/DX2 analytically ! + ! D52 D(15,17,29,28) -130.9344 calculate D2E/DX2 analytically ! + ! D53 D(16,17,29,24) 169.8715 calculate D2E/DX2 analytically ! + ! D54 D(16,17,29,28) -4.5974 calculate D2E/DX2 analytically ! + ! D55 D(18,17,29,24) -7.1753 calculate D2E/DX2 analytically ! + ! D56 D(18,17,29,28) 178.3559 calculate D2E/DX2 analytically ! + ! D57 D(17,18,19,20) -179.9304 calculate D2E/DX2 analytically ! + ! D58 D(17,18,19,30) -0.6148 calculate D2E/DX2 analytically ! + ! D59 D(23,18,19,20) -1.0458 calculate D2E/DX2 analytically ! + ! D60 D(23,18,19,30) 178.2698 calculate D2E/DX2 analytically ! + ! D61 D(17,18,23,22) 179.212 calculate D2E/DX2 analytically ! + ! D62 D(17,18,23,24) -2.2365 calculate D2E/DX2 analytically ! + ! D63 D(19,18,23,22) 0.2094 calculate D2E/DX2 analytically ! + ! D64 D(19,18,23,24) 178.7608 calculate D2E/DX2 analytically ! + ! D65 D(18,19,20,21) 1.0307 calculate D2E/DX2 analytically ! + ! D66 D(18,19,20,31) -179.531 calculate D2E/DX2 analytically ! + ! D67 D(30,19,20,21) -178.2499 calculate D2E/DX2 analytically ! + ! D68 D(30,19,20,31) 1.1884 calculate D2E/DX2 analytically ! + ! D69 D(18,19,30,38) 54.3343 calculate D2E/DX2 analytically ! + ! D70 D(18,19,30,39) -62.3607 calculate D2E/DX2 analytically ! + ! D71 D(18,19,30,40) 176.5748 calculate D2E/DX2 analytically ! + ! D72 D(20,19,30,38) -126.3631 calculate D2E/DX2 analytically ! + ! D73 D(20,19,30,39) 116.9419 calculate D2E/DX2 analytically ! + ! D74 D(20,19,30,40) -4.1226 calculate D2E/DX2 analytically ! + ! D75 D(19,20,21,22) -0.1777 calculate D2E/DX2 analytically ! + ! D76 D(19,20,21,32) 179.5614 calculate D2E/DX2 analytically ! + ! D77 D(31,20,21,22) -179.6069 calculate D2E/DX2 analytically ! + ! D78 D(31,20,21,32) 0.1322 calculate D2E/DX2 analytically ! + ! D79 D(20,21,22,23) -0.6259 calculate D2E/DX2 analytically ! + ! D80 D(20,21,22,33) -179.9996 calculate D2E/DX2 analytically ! + ! D81 D(32,21,22,23) 179.6344 calculate D2E/DX2 analytically ! + ! D82 D(32,21,22,33) 0.2607 calculate D2E/DX2 analytically ! + ! D83 D(21,22,23,18) 0.635 calculate D2E/DX2 analytically ! + ! D84 D(21,22,23,24) -177.7811 calculate D2E/DX2 analytically ! + ! D85 D(33,22,23,18) -179.9928 calculate D2E/DX2 analytically ! + ! D86 D(33,22,23,24) 1.591 calculate D2E/DX2 analytically ! + ! D87 D(18,23,24,25) 177.3377 calculate D2E/DX2 analytically ! + ! D88 D(18,23,24,29) -3.7736 calculate D2E/DX2 analytically ! + ! D89 D(22,23,24,25) -4.145 calculate D2E/DX2 analytically ! + ! D90 D(22,23,24,29) 174.7436 calculate D2E/DX2 analytically ! + ! D91 D(23,24,25,26) 178.0945 calculate D2E/DX2 analytically ! + ! D92 D(23,24,25,34) -2.1218 calculate D2E/DX2 analytically ! + ! D93 D(29,24,25,26) -0.7185 calculate D2E/DX2 analytically ! + ! D94 D(29,24,25,34) 179.0652 calculate D2E/DX2 analytically ! + ! D95 D(23,24,29,17) 7.9014 calculate D2E/DX2 analytically ! + ! D96 D(23,24,29,28) -177.3331 calculate D2E/DX2 analytically ! + ! D97 D(25,24,29,17) -173.1832 calculate D2E/DX2 analytically ! + ! D98 D(25,24,29,28) 1.5823 calculate D2E/DX2 analytically ! + ! D99 D(24,25,26,27) -0.4436 calculate D2E/DX2 analytically ! + ! D100 D(24,25,26,35) 179.8871 calculate D2E/DX2 analytically ! + ! D101 D(34,25,26,27) 179.7724 calculate D2E/DX2 analytically ! + ! D102 D(34,25,26,35) 0.1031 calculate D2E/DX2 analytically ! + ! D103 D(25,26,27,28) 0.7517 calculate D2E/DX2 analytically ! + ! D104 D(25,26,27,36) -179.0288 calculate D2E/DX2 analytically ! + ! D105 D(35,26,27,28) -179.5796 calculate D2E/DX2 analytically ! + ! D106 D(35,26,27,36) 0.64 calculate D2E/DX2 analytically ! + ! D107 D(26,27,28,29) 0.0832 calculate D2E/DX2 analytically ! + ! D108 D(26,27,28,37) -178.6619 calculate D2E/DX2 analytically ! + ! D109 D(36,27,28,29) 179.867 calculate D2E/DX2 analytically ! + ! D110 D(36,27,28,37) 1.1219 calculate D2E/DX2 analytically ! + ! D111 D(27,28,29,17) 172.8876 calculate D2E/DX2 analytically ! + ! D112 D(27,28,29,24) -1.25 calculate D2E/DX2 analytically ! + ! D113 D(37,28,29,17) -8.3048 calculate D2E/DX2 analytically ! + ! D114 D(37,28,29,24) 177.5576 calculate D2E/DX2 analytically ! + ! D115 D(27,28,37,41) -130.5813 calculate D2E/DX2 analytically ! + ! D116 D(27,28,37,42) 113.0418 calculate D2E/DX2 analytically ! + ! D117 D(27,28,37,43) -7.9568 calculate D2E/DX2 analytically ! + ! D118 D(29,28,37,41) 50.634 calculate D2E/DX2 analytically ! + ! D119 D(29,28,37,42) -65.7429 calculate D2E/DX2 analytically ! + ! D120 D(29,28,37,43) 173.2585 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=2.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 08:17:02 2023, MaxMem= 4718592000 cpu: 0.2 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.433593 -0.939741 -2.190066 + 2 6 0 0.939419 -0.720033 -2.317115 + 3 6 0 1.824568 -1.484106 -1.563085 + 4 6 0 1.368307 -2.475169 -0.683515 + 5 6 0 -0.011501 -2.653567 -0.555116 + 6 6 0 -0.916569 -1.892106 -1.295676 + 7 1 0 1.316613 0.037966 -3.005906 + 8 1 0 2.898988 -1.308231 -1.666929 + 9 6 0 2.340447 -3.323184 0.082391 + 10 1 0 1.838719 -3.899919 0.871263 + 11 1 0 2.846592 -4.040782 -0.583908 + 12 1 0 3.125292 -2.708925 0.550506 + 13 1 0 -0.409301 -3.390445 0.147164 + 14 1 0 -1.987229 -2.055956 -1.166526 + 15 53 0 -1.766307 0.159406 -3.357693 + 16 35 0 -2.637061 -1.985679 2.186808 + 17 28 0 -1.428210 -0.234803 1.328128 + 18 7 0 -1.714360 1.388850 0.234572 + 19 6 0 -2.908849 1.861115 -0.158160 + 20 6 0 -2.992866 3.021142 -0.933123 + 21 6 0 -1.829533 3.677755 -1.317283 + 22 6 0 -0.600599 3.166416 -0.917516 + 23 6 0 -0.579766 2.015673 -0.131114 + 24 6 0 0.657173 1.404180 0.394956 + 25 6 0 1.939075 1.863778 0.093063 + 26 6 0 3.028145 1.231927 0.679970 + 27 6 0 2.806832 0.171971 1.553283 + 28 6 0 1.499653 -0.247950 1.812245 + 29 7 0 0.457940 0.362586 1.223592 + 30 6 0 -4.117049 1.089898 0.253882 + 31 1 0 -3.973079 3.392890 -1.235573 + 32 1 0 -1.878404 4.581174 -1.928724 + 33 1 0 0.325925 3.662292 -1.205367 + 34 1 0 2.084657 2.698808 -0.591634 + 35 1 0 4.044235 1.567738 0.461766 + 36 1 0 3.640032 -0.335138 2.042792 + 37 6 0 1.192141 -1.357894 2.759820 + 38 1 0 -4.133915 0.944979 1.344620 + 39 1 0 -4.086327 0.079759 -0.183916 + 40 1 0 -5.040837 1.589616 -0.064162 + 41 1 0 0.507153 -2.083561 2.296439 + 42 1 0 0.659192 -0.964976 3.639905 + 43 1 0 2.104254 -1.867751 3.094941 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396271 0.000000 + 3 C 2.405978 1.391351 0.000000 + 4 C 2.806079 2.435795 1.401436 0.000000 + 5 C 2.405914 2.783423 2.398914 1.397205 0.000000 + 6 C 1.392911 2.421112 2.784206 2.436260 1.395493 + 7 H 2.164423 1.091454 2.157882 3.422283 3.874869 + 8 H 3.393457 2.146772 1.093661 2.161442 3.393671 + 9 C 4.305829 3.807480 2.521097 1.500266 2.527144 + 10 H 4.826779 4.591968 3.429636 2.160679 2.647879 + 11 H 4.791223 4.203415 2.922313 2.155549 3.177088 + 12 H 4.827671 4.117886 2.767550 2.159733 3.326400 + 13 H 3.386619 3.875928 3.398419 2.165097 1.092900 + 14 H 2.169645 3.416697 3.874800 3.415943 2.152781 + 15 I 2.085091 3.029384 4.337757 4.890605 4.341267 + 16 Br 5.010618 5.888836 5.849736 4.951901 3.854581 + 17 Ni 3.723425 4.373661 4.527741 4.109313 3.376995 + 18 N 3.597440 4.242763 4.899945 5.027561 4.456959 + 19 C 4.254448 5.112003 5.964022 6.113381 5.379085 + 20 C 4.880407 5.601311 6.625842 7.020795 6.421351 + 21 C 4.902210 5.292191 6.329113 6.963211 6.631122 + 22 C 4.302069 4.408516 5.284462 5.979868 5.860936 + 23 C 3.604875 3.817146 4.481051 4.926235 4.722765 + 24 C 3.655965 3.456482 3.679529 4.088785 4.220791 + 25 C 4.324575 3.672103 3.736878 4.444694 4.962992 + 26 C 4.993684 4.141913 3.722463 4.284474 5.085465 + 27 C 5.074339 4.388949 3.663219 3.752328 4.513536 + 28 C 4.498278 4.193845 3.609224 3.347621 3.697970 + 29 N 3.760844 3.733696 3.611580 3.538174 3.532897 + 30 C 4.864171 5.954304 6.725301 6.608899 5.614582 + 31 H 5.675447 6.497576 7.583209 7.954199 7.260631 + 32 H 5.712818 6.016126 7.115709 7.866617 7.596948 + 33 H 4.767096 4.562579 5.372086 6.247185 6.358205 + 34 H 4.704849 3.997165 4.302108 5.224140 5.748316 + 35 H 5.776730 4.753521 4.282603 4.981702 5.941587 + 36 H 5.905680 5.142980 4.197426 4.144058 5.045586 + 37 C 5.226781 5.123085 4.370744 3.624347 3.757170 + 38 H 5.453307 6.474510 7.061071 6.788607 5.792481 + 39 H 4.290278 5.518000 6.267891 6.044029 4.920678 + 40 H 5.669551 6.795125 7.669962 7.614670 6.598474 + 41 H 4.724622 4.830211 4.121996 3.126510 2.953858 + 42 H 5.931558 5.968635 5.357117 4.634165 4.571584 + 43 H 5.935754 5.653711 4.682159 3.897089 4.291485 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411330 0.000000 + 8 H 3.877785 2.471643 0.000000 + 9 C 3.815128 4.677943 2.726193 0.000000 + 10 H 4.039623 5.550854 3.779344 1.098486 0.000000 + 11 H 4.391447 4.984286 2.939816 1.102308 1.775717 + 12 H 4.517989 4.844048 2.632523 1.101103 1.782308 + 13 H 2.141058 4.967357 4.309446 2.751332 2.416087 + 14 H 1.090798 4.322408 4.968362 4.679149 4.710697 + 15 I 3.030292 3.105301 5.174709 6.389682 6.881744 + 16 Br 3.885427 6.833079 6.779238 5.567142 5.042577 + 17 Ni 3.145279 5.137345 5.370965 5.029188 4.930987 + 18 N 3.707129 4.638145 5.672119 6.218351 6.403189 + 19 C 4.398840 5.411844 6.786171 7.381730 7.535824 + 20 C 5.346257 5.636255 7.348189 8.350207 8.631403 + 21 C 5.644229 5.098798 6.880495 8.268069 8.698675 + 22 C 5.082469 4.221880 5.729851 7.194753 7.686553 + 23 C 4.091501 3.971399 5.050623 6.089058 6.469008 + 24 C 4.024973 3.723878 4.078514 5.027831 5.454942 + 25 C 4.918329 3.650295 3.752418 5.202479 5.816861 + 26 C 5.405880 4.235631 3.460784 4.645328 5.271355 + 27 C 5.122567 4.798428 3.545314 3.820621 4.240599 + 28 C 4.266210 4.830096 3.897048 3.627174 3.786462 + 29 N 3.649606 4.327973 4.135874 4.293143 4.494401 + 30 C 4.640749 6.423197 7.659328 7.823295 7.794267 + 31 H 6.105493 6.509257 8.337380 9.311460 9.560377 + 32 H 6.574895 5.657667 7.587958 9.182710 9.673980 + 33 H 5.692389 4.166430 5.616030 7.383326 7.986738 + 34 H 5.529876 3.674055 4.227973 6.064992 6.763413 + 35 H 6.298309 4.669569 3.756878 5.193067 5.909929 + 36 H 5.859363 5.570174 3.906160 3.802699 4.162316 + 37 C 4.602075 5.933593 4.744671 3.514200 3.232121 + 38 H 5.037016 7.032638 7.975469 7.856704 7.705159 + 39 H 3.895077 6.095665 7.274645 7.276974 7.215082 + 40 H 5.536118 7.174862 8.602744 8.867944 8.850893 + 41 H 3.868711 5.768099 4.693645 3.130437 2.665212 + 42 H 5.263322 6.753140 5.770355 4.587338 4.203636 + 43 H 5.329492 6.439913 4.860049 3.354032 3.024064 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.771556 0.000000 + 13 H 3.399742 3.622223 0.000000 + 14 H 5.257833 5.432536 2.448775 0.000000 + 15 I 6.827467 6.886878 5.169810 3.123756 0.000000 + 16 Br 6.478485 6.033679 3.331130 3.416441 6.008419 + 17 Ni 6.034509 5.240263 3.520075 3.138853 4.714513 + 18 N 7.138144 6.349316 4.955046 3.728837 3.797184 + 19 C 8.254620 7.602522 5.824075 4.148449 3.799767 + 20 C 9.170168 8.512736 6.996447 5.180994 3.946203 + 21 C 9.054269 8.296301 7.356705 5.737860 4.067683 + 22 C 7.996132 7.110343 6.645492 5.409059 4.044187 + 23 C 6.973206 6.042672 5.415959 4.430711 3.906971 + 24 C 5.949735 4.799317 4.918048 4.626406 4.637359 + 25 C 6.012129 4.746154 5.755402 5.689178 5.342514 + 26 C 5.425110 3.944175 5.785001 6.274847 6.359229 + 27 C 4.724029 3.067008 5.001148 5.945085 6.710547 + 28 C 4.684161 3.207972 4.036319 4.929534 6.128678 + 29 N 5.325633 4.123347 3.999506 4.188181 5.096737 + 30 C 8.690113 8.183553 5.816550 4.055870 4.408546 + 31 H 10.109009 9.529380 7.786277 5.799852 4.452937 + 32 H 9.923319 9.183088 8.367454 6.681638 4.648285 + 33 H 8.128796 7.177183 7.218795 6.168513 4.613041 + 34 H 6.782528 5.624143 6.621530 6.286378 5.378621 + 35 H 5.829518 4.375178 6.672071 7.222261 7.094650 + 36 H 4.610954 2.850744 5.415294 6.702761 7.657566 + 37 C 4.595173 3.231629 3.677207 5.100184 6.962656 + 38 H 8.792299 8.165643 5.839739 4.463151 5.323011 + 39 H 8.074913 7.766825 5.066799 3.151668 3.932137 + 40 H 9.704796 9.248834 6.804175 4.881590 4.859567 + 41 H 4.195246 3.208429 2.677165 4.267883 6.493745 + 42 H 5.664442 4.320578 4.384498 5.594244 7.490905 + 43 H 4.336711 2.867794 4.162445 5.910648 7.792759 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.294388 0.000000 + 18 N 4.006252 1.978383 0.000000 + 19 C 4.513377 2.965505 1.343160 0.000000 + 20 C 5.910062 4.261758 2.379593 1.397601 0.000000 + 21 C 6.708595 4.739976 2.767780 2.410119 1.389987 + 22 C 6.350440 4.158864 2.393222 2.758342 2.396725 + 23 C 5.061230 2.813164 1.346825 2.334363 2.734454 + 24 C 5.055083 2.811744 2.377000 3.637478 4.207273 + 25 C 6.335859 4.155483 3.686891 4.854430 5.168809 + 26 C 6.687160 4.736086 4.765958 6.028784 6.485054 + 27 C 5.890057 4.260486 4.864254 6.200908 6.923618 + 28 C 4.502488 2.967647 3.936756 5.269302 6.197317 + 29 N 4.002645 1.981254 2.598128 3.935747 4.860802 + 30 C 3.922466 3.184131 2.421293 1.491409 2.530311 + 31 H 6.513574 5.119480 3.358469 2.154005 1.091096 + 32 H 7.786959 5.831244 3.859753 3.405207 2.160312 + 33 H 7.223969 4.968193 3.377088 3.847681 3.391100 + 34 H 7.208244 4.963044 4.102577 5.081805 5.099192 + 35 H 7.761588 5.826439 5.765850 6.986827 7.319760 + 36 H 6.492066 5.119365 5.908580 7.249522 8.007248 + 37 C 3.922402 3.190191 4.729612 5.974508 7.094228 + 38 H 3.396854 2.951778 2.698791 2.144397 3.286420 + 39 H 3.462187 3.074217 2.741365 2.135497 3.226252 + 40 H 4.860838 4.279959 3.345893 2.151260 2.645477 + 41 H 3.147646 2.846254 4.609127 5.766680 6.981274 + 42 H 3.744143 3.199174 4.771849 5.928154 7.080907 + 43 H 4.828942 4.273927 5.776589 7.044027 8.130634 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389806 0.000000 + 23 C 2.394041 1.393941 0.000000 + 24 C 3.779499 2.531807 1.476716 0.000000 + 25 C 4.413841 3.027884 2.533355 1.394862 0.000000 + 26 C 5.793800 4.411574 3.780097 2.394245 1.389161 + 27 C 6.482789 5.165475 4.207787 2.735158 2.397385 + 28 C 6.024001 4.849799 3.636566 2.334098 2.758273 + 29 N 4.762239 3.683247 2.375870 1.345827 2.392787 + 30 C 3.794509 4.248473 3.676636 4.786635 6.107486 + 31 H 2.163935 3.395007 3.825066 5.296492 6.249562 + 32 H 1.091977 2.157978 3.391115 4.682086 5.103432 + 33 H 2.158416 1.089586 2.164636 2.787442 2.742778 + 34 H 4.099486 2.745079 2.788889 2.164979 1.089624 + 35 H 6.489864 5.102222 4.683325 3.391666 2.157609 + 36 H 7.570308 6.245579 5.297063 3.825969 3.395575 + 37 C 7.149199 6.099680 4.783107 3.675300 4.248373 + 38 H 4.456901 4.747248 3.994515 4.905839 6.268317 + 39 H 4.395818 4.713377 4.005811 4.958828 6.290064 + 40 H 4.030275 4.788552 4.481871 5.719484 6.987064 + 41 H 7.191095 6.254508 4.886525 3.975233 4.742019 + 42 H 7.233424 6.278977 4.963856 4.017785 4.713813 + 43 H 8.105248 6.982756 5.717725 4.482131 4.791958 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391101 0.000000 + 28 C 2.410056 1.397180 0.000000 + 29 N 2.767170 2.379563 1.343292 0.000000 + 30 C 7.159296 7.104305 5.980441 4.732847 0.000000 + 31 H 7.573387 8.007448 7.245392 5.904588 2.746448 + 32 H 6.488217 7.315523 6.980441 5.761257 4.686610 + 33 H 4.094284 5.093859 5.076772 4.099431 5.337287 + 34 H 2.158445 3.392214 3.847629 3.376268 6.462558 + 35 H 1.092163 2.161190 3.405204 3.859310 8.177903 + 36 H 2.165037 1.091330 2.154525 3.359110 8.087226 + 37 C 3.795242 2.530503 1.491455 2.420558 6.360731 + 38 H 7.198555 6.986777 5.777443 4.630223 1.100452 + 39 H 7.258753 7.109289 5.940978 4.765651 1.101359 + 40 H 8.111112 8.137061 7.048090 5.779314 1.097386 + 41 H 4.467755 3.305787 2.142188 2.671527 5.968762 + 42 H 4.381727 3.202967 2.135613 2.764325 6.204848 + 43 H 4.036541 2.651564 2.152814 3.344653 7.451437 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506021 0.000000 + 33 H 4.307542 2.495326 0.000000 + 34 H 6.131278 4.586607 2.097167 0.000000 + 35 H 8.395800 7.062074 4.581738 2.495779 0.000000 + 36 H 9.088747 8.390245 6.124810 4.308622 2.506783 + 37 C 8.075433 8.165980 6.455642 5.337197 4.687730 + 38 H 3.560271 5.387395 5.811746 6.745046 8.249206 + 39 H 3.477879 5.308674 5.774588 6.716152 8.290779 + 40 H 2.400856 4.735715 5.865192 7.230575 9.100308 + 41 H 7.908166 8.243881 6.731294 5.805217 5.404531 + 42 H 8.013689 8.258862 6.708155 5.775915 5.289019 + 43 H 9.130261 9.093262 7.227481 5.868960 4.743387 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.748151 0.000000 + 38 H 7.909514 5.972679 0.000000 + 39 H 8.051521 6.212459 1.757069 0.000000 + 40 H 9.137912 7.450685 1.795197 1.790279 0.000000 + 41 H 3.596700 1.100238 5.622946 5.650855 7.060089 + 42 H 3.439894 1.101349 5.647136 6.183286 7.261983 + 43 H 2.411335 1.097365 7.063274 7.270969 8.543164 + 41 42 43 + 41 H 0.000000 + 42 H 1.754780 0.000000 + 43 H 1.798586 1.788908 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.16D-15 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.917398 -1.208538 -1.444489 + 2 6 0 0.543785 -2.482279 -1.011393 + 3 6 0 -0.774711 -2.896943 -1.171017 + 4 6 0 -1.735178 -2.066345 -1.764005 + 5 6 0 -1.340027 -0.786546 -2.161690 + 6 6 0 -0.024810 -0.347931 -2.002879 + 7 1 0 1.278928 -3.150016 -0.558663 + 8 1 0 -1.061773 -3.895821 -0.830530 + 9 6 0 -3.139451 -2.550965 -1.973658 + 10 1 0 -3.812986 -1.728747 -2.251113 + 11 1 0 -3.180410 -3.301408 -2.780034 + 12 1 0 -3.537015 -3.030987 -1.065941 + 13 1 0 -2.066842 -0.094572 -2.594522 + 14 1 0 0.246885 0.659391 -2.321193 + 15 53 0 2.903047 -0.598732 -1.262996 + 16 35 0 -2.034725 2.811842 -0.967208 + 17 28 0 -1.043613 1.316888 0.463535 + 18 7 0 0.695828 1.031406 1.361778 + 19 6 0 1.726046 1.893178 1.352971 + 20 6 0 2.913339 1.585999 2.023242 + 21 6 0 3.034833 0.369953 2.685463 + 22 6 0 1.966063 -0.518338 2.670329 + 23 6 0 0.800907 -0.150177 1.999553 + 24 6 0 -0.416525 -0.984620 1.952067 + 25 6 0 -0.502389 -2.263732 2.501740 + 26 6 0 -1.714400 -2.938819 2.430643 + 27 6 0 -2.801597 -2.317412 1.824822 + 28 6 0 -2.653039 -1.036790 1.286260 + 29 7 0 -1.469745 -0.403994 1.348038 + 30 6 0 1.547151 3.163515 0.592353 + 31 1 0 3.735900 2.302744 2.010601 + 32 1 0 3.958635 0.112396 3.207640 + 33 1 0 2.035921 -1.477936 3.181691 + 34 1 0 0.363638 -2.726352 2.974244 + 35 1 0 -1.812338 -3.942365 2.850315 + 36 1 0 -3.771425 -2.814481 1.766888 + 37 6 0 -3.785221 -0.303676 0.649749 + 38 1 0 0.643221 3.694435 0.927059 + 39 1 0 1.389800 2.944072 -0.475391 + 40 1 0 2.419158 3.821382 0.697575 + 41 1 0 -3.486442 0.092056 -0.332417 + 42 1 0 -4.053037 0.575648 1.256407 + 43 1 0 -4.670346 -0.943058 0.540408 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1762108 0.1330144 0.1184255 + Leave Link 202 at Tue Dec 19 08:17:02 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from chk: "Cat1_TSOA_CfA_Cf0_IRCf.chk" (5D, 7F) + Pseudo-potential data read from chk file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.2684685624 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0723178519 Hartrees. + Nuclear repulsion after empirical dispersion term = 3606.1961507105 Hartrees. + No density basis found on file 20724. + Leave Link 301 at Tue Dec 19 08:17:02 2023, MaxMem= 4718592000 cpu: 0.8 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24501 LenP2D= 63774. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.24D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 08:17:03 2023, MaxMem= 4718592000 cpu: 20.5 elap: 0.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 08:17:03 2023, MaxMem= 4718592000 cpu: 2.0 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + Leave Link 401 at Tue Dec 19 08:17:04 2023, MaxMem= 4718592000 cpu: 14.5 elap: 0.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.26025687298 + DIIS: error= 1.36D-08 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.26025687298 IErMin= 1 ErrMin= 1.36D-08 + ErrMax= 1.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-13 BMatP= 2.96D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.127 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=1.93D-09 MaxDP=1.34D-07 OVMax= 7.13D-07 + + SCF Done: E(UPBE1PBE) = -5223.26025687 A.U. after 1 cycles + NFock= 1 Conv=0.19D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + = 0.00000000000 + KE= 5.024884199989D+03 PE=-1.955540355841D+04 EE= 5.701062950835D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7794, after 0.7504 + Leave Link 502 at Tue Dec 19 08:17:10 2023, MaxMem= 4718592000 cpu: 232.4 elap: 6.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10146931D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10029537D+02 + + Leave Link 801 at Tue Dec 19 08:17:10 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1101.exe) + Using compressed storage, NAtomX= 43. + Will process 44 centers per pass. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24501 LenP2D= 63774. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Number of processors reduced to 14 by ecpmxn. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Tue Dec 19 08:17:12 2023, MaxMem= 4718592000 cpu: 65.5 elap: 2.3 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Tue Dec 19 08:17:13 2023, MaxMem= 4718592000 cpu: 1.5 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 43. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 4718587349. + G2DrvN: will do 44 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Tue Dec 19 08:20:06 2023, MaxMem= 4718592000 cpu: 6207.5 elap: 173.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1002.exe) + Minotr: UHF open shell wavefunction. + IDoAtm=1111111111111111111111111111111111111111111 + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + Defaulting to unpruned grid for atomic number 53. + 13046 words used for storage of precomputed grid. + Two-electron integrals replicated using symmetry. + MDV= 4718592000 using IRadAn= 1. + Solving linear equations simultaneously, MaxMat= 360. + FoF2E skips out because all densities are zero. + CalDSu exits because no D1Ps are significant. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 + Integrals replicated using symmetry in FoFCou. + Raff kept on since 83.32% of shell-pairs survive, threshold= 0.20 IRatSp=83. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 129 vectors produced by pass 0 Test12= 9.74D-14 1.00D-09 XBig12= 9.45D+02 1.09D+01. + AX will form 129 AO Fock derivatives at one time. + 129 vectors produced by pass 1 Test12= 9.74D-14 1.00D-09 XBig12= 2.56D+02 2.61D+00. + 129 vectors produced by pass 2 Test12= 9.74D-14 1.00D-09 XBig12= 6.87D+00 5.45D-01. + 129 vectors produced by pass 3 Test12= 9.74D-14 1.00D-09 XBig12= 9.42D-02 5.01D-02. + 129 vectors produced by pass 4 Test12= 9.74D-14 1.00D-09 XBig12= 1.09D-03 4.54D-03. + 129 vectors produced by pass 5 Test12= 9.74D-14 1.00D-09 XBig12= 6.03D-06 2.56D-04. + 115 vectors produced by pass 6 Test12= 9.74D-14 1.00D-09 XBig12= 3.04D-08 1.19D-05. + 49 vectors produced by pass 7 Test12= 9.74D-14 1.00D-09 XBig12= 1.53D-10 7.94D-07. + 3 vectors produced by pass 8 Test12= 9.74D-14 1.00D-09 XBig12= 7.50D-13 5.42D-08. + 3 vectors produced by pass 9 Test12= 9.74D-14 1.00D-09 XBig12= 5.20D-15 4.39D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 + Solved reduced A of dimension 944 with 132 vectors. + FullF1: Do perturbations 1 to 3. + Isotropic polarizability for W= 0.000000 290.64 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Tue Dec 19 08:34:52 2023, MaxMem= 4718592000 cpu: 31269.5 elap: 885.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -483.16524-300.08083 -62.56551 -56.33726 -56.33669 + Alpha occ. eigenvalues -- -56.33656 -35.82442 -31.22121 -31.21716 -31.19326 + Alpha occ. eigenvalues -- -14.43592 -14.43514 -10.30660 -10.30510 -10.30372 + Alpha occ. eigenvalues -- -10.30129 -10.28114 -10.27793 -10.27526 -10.27164 + Alpha occ. eigenvalues -- -10.27027 -10.26651 -10.26384 -10.25156 -10.25098 + Alpha occ. eigenvalues -- -10.24583 -10.24512 -10.23949 -10.23906 -10.23833 + Alpha occ. eigenvalues -- -10.23547 -8.68442 -6.89621 -6.48956 -6.48747 + Alpha occ. eigenvalues -- -6.48717 -4.91073 -4.89965 -4.89960 -4.02141 + Alpha occ. eigenvalues -- -2.62139 -2.61125 -2.57621 -2.57554 -2.57533 + Alpha occ. eigenvalues -- -2.57353 -2.57353 -2.55832 -1.93810 -1.93416 + Alpha occ. eigenvalues -- -1.93408 -1.92436 -1.92435 -1.01516 -0.98869 + Alpha occ. eigenvalues -- -0.88838 -0.85273 -0.85194 -0.84303 -0.80862 + Alpha occ. eigenvalues -- -0.80510 -0.76896 -0.74540 -0.73288 -0.72399 + Alpha occ. eigenvalues -- -0.70075 -0.69345 -0.67692 -0.66154 -0.64772 + Alpha occ. eigenvalues -- -0.62933 -0.62491 -0.59553 -0.57065 -0.54864 + Alpha occ. eigenvalues -- -0.53641 -0.51552 -0.51255 -0.50378 -0.49057 + Alpha occ. eigenvalues -- -0.48276 -0.46565 -0.46487 -0.46103 -0.46035 + Alpha occ. eigenvalues -- -0.45606 -0.44377 -0.44040 -0.43626 -0.42099 + Alpha occ. eigenvalues -- -0.41443 -0.40992 -0.40890 -0.40731 -0.40334 + Alpha occ. eigenvalues -- -0.39787 -0.39722 -0.38657 -0.36428 -0.36141 + Alpha occ. eigenvalues -- -0.35882 -0.34857 -0.34022 -0.32656 -0.31290 + Alpha occ. eigenvalues -- -0.29927 -0.29450 -0.27767 -0.27492 -0.26831 + Alpha occ. eigenvalues -- -0.26355 -0.25911 -0.24152 -0.23142 -0.22930 + Alpha occ. eigenvalues -- -0.21460 -0.21159 -0.21033 + Alpha virt. eigenvalues -- -0.08310 -0.04969 -0.03864 -0.02057 -0.01565 + Alpha virt. eigenvalues -- -0.01148 0.00925 0.04356 0.05910 0.06236 + Alpha virt. eigenvalues -- 0.07862 0.08399 0.08884 0.09423 0.10514 + Alpha virt. eigenvalues -- 0.11067 0.11239 0.11586 0.12533 0.13628 + Alpha virt. eigenvalues -- 0.14007 0.14467 0.14692 0.15033 0.15627 + Alpha virt. eigenvalues -- 0.16181 0.16728 0.17032 0.17251 0.17960 + Alpha virt. eigenvalues -- 0.18081 0.18887 0.19630 0.19883 0.20365 + Alpha virt. eigenvalues -- 0.20620 0.21068 0.21815 0.22423 0.22678 + Alpha virt. eigenvalues -- 0.23492 0.24344 0.24494 0.25052 0.25554 + Alpha virt. eigenvalues -- 0.25933 0.26421 0.26904 0.27660 0.28131 + Alpha virt. eigenvalues -- 0.29377 0.29882 0.30503 0.30720 0.31618 + Alpha virt. eigenvalues -- 0.32088 0.32453 0.32859 0.33543 0.34123 + Alpha virt. eigenvalues -- 0.34349 0.35713 0.36156 0.36820 0.37383 + Alpha virt. eigenvalues -- 0.38125 0.39381 0.39636 0.40746 0.40859 + Alpha virt. eigenvalues -- 0.41105 0.41536 0.42792 0.43049 0.44070 + Alpha virt. eigenvalues -- 0.44874 0.44920 0.45992 0.46736 0.46996 + Alpha virt. eigenvalues -- 0.47575 0.48444 0.48521 0.49286 0.49512 + Alpha virt. eigenvalues -- 0.49690 0.50183 0.51390 0.52545 0.52996 + Alpha virt. eigenvalues -- 0.53481 0.54422 0.55863 0.56240 0.56935 + Alpha virt. eigenvalues -- 0.58288 0.58867 0.59331 0.59656 0.60843 + Alpha virt. eigenvalues -- 0.61178 0.61436 0.61932 0.62192 0.63532 + Alpha virt. eigenvalues -- 0.63841 0.64293 0.64624 0.65007 0.65713 + Alpha virt. eigenvalues -- 0.65806 0.66396 0.66717 0.67224 0.67783 + Alpha virt. eigenvalues -- 0.68111 0.68346 0.68907 0.69268 0.70153 + Alpha virt. eigenvalues -- 0.70478 0.70897 0.71518 0.71953 0.72245 + Alpha virt. eigenvalues -- 0.72504 0.72739 0.73315 0.73728 0.74014 + Alpha virt. eigenvalues -- 0.74253 0.74806 0.75462 0.76090 0.76752 + Alpha virt. eigenvalues -- 0.76858 0.77560 0.78718 0.78770 0.79870 + Alpha virt. eigenvalues -- 0.80101 0.80346 0.81530 0.82242 0.82635 + Alpha virt. eigenvalues -- 0.84043 0.85382 0.86073 0.86492 0.87512 + Alpha virt. eigenvalues -- 0.88635 0.89436 0.89666 0.90125 0.90741 + Alpha virt. eigenvalues -- 0.91409 0.93991 0.94512 0.95310 0.95999 + Alpha virt. eigenvalues -- 0.96999 0.97529 0.99199 1.01687 1.02611 + Alpha virt. eigenvalues -- 1.02906 1.03983 1.04685 1.05075 1.06765 + Alpha virt. eigenvalues -- 1.08711 1.10012 1.11191 1.11850 1.12738 + Alpha virt. eigenvalues -- 1.13876 1.15159 1.15782 1.16539 1.17685 + Alpha virt. eigenvalues -- 1.18766 1.20005 1.20602 1.21429 1.21696 + Alpha virt. eigenvalues -- 1.23291 1.24003 1.24462 1.25145 1.25369 + Alpha virt. eigenvalues -- 1.25618 1.26093 1.26772 1.27837 1.29530 + Alpha virt. eigenvalues -- 1.30499 1.30878 1.32449 1.32904 1.33802 + Alpha virt. eigenvalues -- 1.34354 1.34917 1.38389 1.39694 1.40329 + Alpha virt. eigenvalues -- 1.41239 1.43091 1.43268 1.43748 1.45208 + Alpha virt. eigenvalues -- 1.46071 1.46519 1.47754 1.49133 1.49604 + Alpha virt. eigenvalues -- 1.50691 1.51629 1.52802 1.53819 1.54399 + Alpha virt. eigenvalues -- 1.55024 1.55574 1.56615 1.57585 1.58766 + Alpha virt. eigenvalues -- 1.59428 1.59729 1.60359 1.61025 1.61762 + Alpha virt. eigenvalues -- 1.62866 1.63230 1.63608 1.65309 1.66102 + Alpha virt. eigenvalues -- 1.67014 1.68269 1.69213 1.69305 1.69877 + Alpha virt. eigenvalues -- 1.70157 1.70671 1.71220 1.71483 1.72250 + Alpha virt. eigenvalues -- 1.72625 1.73759 1.74268 1.75329 1.76577 + Alpha virt. eigenvalues -- 1.76983 1.77111 1.77776 1.78188 1.78392 + Alpha virt. eigenvalues -- 1.79053 1.79448 1.79691 1.80939 1.81487 + Alpha virt. eigenvalues -- 1.81726 1.81992 1.82156 1.82843 1.83913 + Alpha virt. eigenvalues -- 1.84462 1.85349 1.86272 1.86894 1.87297 + Alpha virt. eigenvalues -- 1.87696 1.88674 1.89553 1.90621 1.91312 + Alpha virt. eigenvalues -- 1.92896 1.93917 1.94897 1.95157 1.96356 + Alpha virt. eigenvalues -- 1.96806 1.97008 1.99094 2.00121 2.00744 + Alpha virt. eigenvalues -- 2.01625 2.04072 2.04914 2.06040 2.06250 + Alpha virt. eigenvalues -- 2.06981 2.07072 2.07868 2.08527 2.10671 + Alpha virt. eigenvalues -- 2.12122 2.13868 2.15666 2.17122 2.17870 + Alpha virt. eigenvalues -- 2.18349 2.19331 2.21054 2.21089 2.22034 + Alpha virt. eigenvalues -- 2.23272 2.24199 2.24932 2.25876 2.27610 + Alpha virt. eigenvalues -- 2.28906 2.29535 2.31696 2.32292 2.33331 + Alpha virt. eigenvalues -- 2.34673 2.35231 2.35791 2.36711 2.38061 + Alpha virt. eigenvalues -- 2.39147 2.39935 2.40725 2.41923 2.42994 + Alpha virt. eigenvalues -- 2.43619 2.43949 2.44574 2.47769 2.48772 + Alpha virt. eigenvalues -- 2.49492 2.50556 2.51891 2.53217 2.54180 + Alpha virt. eigenvalues -- 2.55042 2.57008 2.59395 2.60686 2.62436 + Alpha virt. eigenvalues -- 2.64126 2.64914 2.65944 2.67595 2.68001 + Alpha virt. eigenvalues -- 2.68204 2.71128 2.72256 2.74057 2.74338 + Alpha virt. eigenvalues -- 2.74862 2.75444 2.76033 2.76754 2.80697 + Alpha virt. eigenvalues -- 2.82234 2.83376 2.83571 2.88644 2.89045 + Alpha virt. eigenvalues -- 2.91609 2.94428 2.94716 2.96305 2.96893 + Alpha virt. eigenvalues -- 2.97061 2.99970 3.00746 3.01472 3.02331 + Alpha virt. eigenvalues -- 3.06765 3.07086 3.07544 3.07939 3.08757 + Alpha virt. eigenvalues -- 3.09764 3.10030 3.11630 3.12534 3.13902 + Alpha virt. eigenvalues -- 3.17313 3.19276 3.27944 3.30107 3.32527 + Alpha virt. eigenvalues -- 3.48605 3.56188 3.59334 3.68649 3.82399 + Alpha virt. eigenvalues -- 4.12739 4.14081 4.18503 4.22200 4.25095 + Alpha virt. eigenvalues -- 4.26292 4.35581 4.40303 4.47919 4.58256 + Alpha virt. eigenvalues -- 4.71308 5.60099 5.62203 5.62905 5.63462 + Alpha virt. eigenvalues -- 5.63715 5.65580 5.67653 7.58457 34.54544 + Alpha virt. eigenvalues -- 34.55686 34.70519 42.73598 118.16473 + Beta occ. eigenvalues -- -483.16514-300.08036 -62.56545 -56.33726 -56.33649 + Beta occ. eigenvalues -- -56.33644 -35.79773 -31.19198 -31.18949 -31.18334 + Beta occ. eigenvalues -- -14.43480 -14.43400 -10.30693 -10.30545 -10.30402 + Beta occ. eigenvalues -- -10.30162 -10.28119 -10.27829 -10.27564 -10.27147 + Beta occ. eigenvalues -- -10.27010 -10.26634 -10.26366 -10.25156 -10.25096 + Beta occ. eigenvalues -- -10.24581 -10.24515 -10.23952 -10.23906 -10.23826 + Beta occ. eigenvalues -- -10.23540 -8.68426 -6.89621 -6.48960 -6.48704 + Beta occ. eigenvalues -- -6.48697 -4.91073 -4.89965 -4.89960 -3.96260 + Beta occ. eigenvalues -- -2.57629 -2.57535 -2.57530 -2.57324 -2.57324 + Beta occ. eigenvalues -- -2.53783 -2.53211 -2.53154 -1.93810 -1.93415 + Beta occ. eigenvalues -- -1.93408 -1.92436 -1.92435 -1.01432 -0.98762 + Beta occ. eigenvalues -- -0.88840 -0.85306 -0.85191 -0.84294 -0.80867 + Beta occ. eigenvalues -- -0.80514 -0.76898 -0.74539 -0.73289 -0.72380 + Beta occ. eigenvalues -- -0.70058 -0.69184 -0.67693 -0.66163 -0.64759 + Beta occ. eigenvalues -- -0.62936 -0.62470 -0.59556 -0.57011 -0.54857 + Beta occ. eigenvalues -- -0.53556 -0.51535 -0.51256 -0.50390 -0.49058 + Beta occ. eigenvalues -- -0.48326 -0.46563 -0.46442 -0.46096 -0.46012 + Beta occ. eigenvalues -- -0.45538 -0.44056 -0.44018 -0.43630 -0.42141 + Beta occ. eigenvalues -- -0.41419 -0.40917 -0.40825 -0.40413 -0.40333 + Beta occ. eigenvalues -- -0.39803 -0.39709 -0.38668 -0.35896 -0.35873 + Beta occ. eigenvalues -- -0.34865 -0.34077 -0.33630 -0.32596 -0.31332 + Beta occ. eigenvalues -- -0.29916 -0.28788 -0.27686 -0.27435 -0.26837 + Beta occ. eigenvalues -- -0.24666 -0.24168 -0.23877 -0.21506 -0.19901 + Beta occ. eigenvalues -- -0.18429 -0.18208 + Beta virt. eigenvalues -- -0.08177 -0.04989 -0.03947 -0.02063 -0.01561 + Beta virt. eigenvalues -- -0.01185 0.00777 0.02413 0.04393 0.05932 + Beta virt. eigenvalues -- 0.06353 0.07883 0.08427 0.08928 0.09405 + Beta virt. eigenvalues -- 0.10581 0.11095 0.11284 0.11591 0.12617 + Beta virt. eigenvalues -- 0.13636 0.14072 0.14523 0.14753 0.15083 + Beta virt. eigenvalues -- 0.15703 0.16176 0.16743 0.17101 0.17367 + Beta virt. eigenvalues -- 0.17980 0.18198 0.18930 0.19709 0.19894 + Beta virt. eigenvalues -- 0.20544 0.20837 0.21164 0.21815 0.22428 + Beta virt. eigenvalues -- 0.22798 0.23515 0.24367 0.24558 0.25089 + Beta virt. eigenvalues -- 0.25700 0.25954 0.26677 0.26968 0.27708 + Beta virt. eigenvalues -- 0.28187 0.29409 0.30225 0.30561 0.30790 + Beta virt. eigenvalues -- 0.31719 0.32145 0.32498 0.32893 0.33578 + Beta virt. eigenvalues -- 0.34140 0.34357 0.35746 0.36194 0.36852 + Beta virt. eigenvalues -- 0.37412 0.38141 0.39409 0.39687 0.40741 + Beta virt. eigenvalues -- 0.40879 0.41136 0.41598 0.42814 0.43051 + Beta virt. eigenvalues -- 0.44089 0.44883 0.44945 0.46007 0.46746 + Beta virt. eigenvalues -- 0.47001 0.47607 0.48452 0.48548 0.49288 + Beta virt. eigenvalues -- 0.49518 0.49708 0.50281 0.51410 0.52526 + Beta virt. eigenvalues -- 0.53023 0.53509 0.54442 0.55885 0.56307 + Beta virt. eigenvalues -- 0.57020 0.58269 0.58867 0.59340 0.59654 + Beta virt. eigenvalues -- 0.60829 0.61184 0.61438 0.61927 0.62201 + Beta virt. eigenvalues -- 0.63547 0.63846 0.64290 0.64609 0.65008 + Beta virt. eigenvalues -- 0.65732 0.65796 0.66428 0.66715 0.67220 + Beta virt. eigenvalues -- 0.67798 0.68106 0.68350 0.68886 0.69252 + Beta virt. eigenvalues -- 0.70169 0.70496 0.70912 0.71507 0.71946 + Beta virt. eigenvalues -- 0.72238 0.72508 0.72739 0.73310 0.73748 + Beta virt. eigenvalues -- 0.74030 0.74267 0.74823 0.75471 0.76113 + Beta virt. eigenvalues -- 0.76798 0.76904 0.77580 0.78716 0.78786 + Beta virt. eigenvalues -- 0.79871 0.80101 0.80419 0.81560 0.82239 + Beta virt. eigenvalues -- 0.82655 0.84070 0.85422 0.86108 0.86497 + Beta virt. eigenvalues -- 0.87540 0.88645 0.89445 0.89700 0.90143 + Beta virt. eigenvalues -- 0.90763 0.91421 0.94017 0.94577 0.95394 + Beta virt. eigenvalues -- 0.96047 0.97042 0.97616 0.99210 1.01784 + Beta virt. eigenvalues -- 1.02689 1.02988 1.04017 1.04780 1.05151 + Beta virt. eigenvalues -- 1.06772 1.08771 1.10056 1.11577 1.12017 + Beta virt. eigenvalues -- 1.13019 1.13923 1.15200 1.15961 1.16631 + Beta virt. 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0.000000 + 15 I -0.000000 + 16 Br -0.000111 + 17 Ni -0.000055 + 18 N -0.000001 + 19 C 0.000000 + 20 C -0.000000 + 21 C -0.000000 + 22 C -0.000000 + 23 C -0.000004 + 24 C -0.000010 + 25 C 0.000005 + 26 C 0.000033 + 27 C 0.000512 + 28 C -0.000115 + 29 N 0.000084 + 30 C 0.000000 + 31 H 0.000000 + 32 H -0.000000 + 33 H 0.000000 + 34 H -0.000000 + 35 H 0.000000 + 36 H -0.000257 + 37 C -0.000507 + 38 H 0.000000 + 39 H -0.000000 + 40 H -0.000000 + 41 H -0.000152 + 42 H 0.000154 + 43 H 0.000895 + Mulliken charges and spin densities: + 1 2 + 1 C -0.057402 -0.001978 + 2 C 0.012773 0.001001 + 3 C -0.035662 -0.002175 + 4 C -0.102331 0.000618 + 5 C -0.038539 -0.000888 + 6 C 0.025555 0.000957 + 7 H 0.017670 -0.000045 + 8 H 0.004977 0.000091 + 9 C 0.017112 -0.000058 + 10 H 0.047387 0.000006 + 11 H 0.064867 -0.000004 + 12 H 0.038600 -0.000021 + 13 H 0.039859 0.000148 + 14 H 0.044490 0.000045 + 15 I -0.083479 0.000129 + 16 Br -0.587313 0.027515 + 17 Ni 0.323020 0.974681 + 18 N -0.288923 0.036777 + 19 C -0.044626 -0.020135 + 20 C -0.029775 0.012333 + 21 C 0.066149 -0.027404 + 22 C -0.060451 0.013690 + 23 C 0.135013 -0.018178 + 24 C 0.146912 -0.017376 + 25 C -0.065221 0.013313 + 26 C 0.057118 -0.026410 + 27 C -0.039815 0.011588 + 28 C -0.037396 -0.018976 + 29 N -0.287641 0.035929 + 30 C 0.057302 0.002616 + 31 H 0.026255 0.000296 + 32 H 0.032655 0.001375 + 33 H 0.019877 -0.000083 + 34 H 0.020090 -0.000065 + 35 H 0.031958 0.001325 + 36 H 0.026093 0.000356 + 37 C 0.052588 0.002687 + 38 H 0.100196 -0.001135 + 39 H 0.094241 -0.001250 + 40 H 0.033264 0.000513 + 41 H 0.101179 -0.001236 + 42 H 0.089420 -0.001043 + 43 H 0.031954 0.000473 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.057402 -0.001978 + 2 C 0.030443 0.000956 + 3 C -0.030685 -0.002085 + 4 C -0.102331 0.000618 + 5 C 0.001320 -0.000740 + 6 C 0.070045 0.001002 + 9 C 0.167966 -0.000078 + 15 I -0.083479 0.000129 + 16 Br -0.587313 0.027515 + 17 Ni 0.323020 0.974681 + 18 N -0.288923 0.036777 + 19 C -0.044626 -0.020135 + 20 C -0.003520 0.012629 + 21 C 0.098804 -0.026029 + 22 C -0.040574 0.013607 + 23 C 0.135013 -0.018178 + 24 C 0.146912 -0.017376 + 25 C -0.045131 0.013249 + 26 C 0.089076 -0.025085 + 27 C -0.013722 0.011944 + 28 C -0.037396 -0.018976 + 29 N -0.287641 0.035929 + 30 C 0.285003 0.000744 + 37 C 0.275141 0.000881 + APT charges: + 1 + 1 C 0.177159 + 2 C -0.127069 + 3 C -0.063210 + 4 C 0.075264 + 5 C -0.088318 + 6 C -0.111654 + 7 H 0.057719 + 8 H 0.030656 + 9 C 0.003510 + 10 H 0.019050 + 11 H -0.008696 + 12 H 0.001161 + 13 H 0.061384 + 14 H 0.079474 + 15 I -0.096257 + 16 Br -0.662870 + 17 Ni 0.270334 + 18 N -0.142571 + 19 C 0.158451 + 20 C -0.050927 + 21 C 0.050099 + 22 C -0.172616 + 23 C 0.123019 + 24 C 0.146407 + 25 C -0.171737 + 26 C 0.048929 + 27 C -0.060709 + 28 C 0.161503 + 29 N -0.137704 + 30 C -0.075358 + 31 H 0.058257 + 32 H 0.051782 + 33 H 0.063174 + 34 H 0.064598 + 35 H 0.050105 + 36 H 0.057895 + 37 C -0.083991 + 38 H 0.057613 + 39 H 0.051084 + 40 H 0.010033 + 41 H 0.065659 + 42 H 0.046356 + 43 H 0.013015 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.177159 + 2 C -0.069350 + 3 C -0.032553 + 4 C 0.075264 + 5 C -0.026934 + 6 C -0.032180 + 9 C 0.015024 + 15 I -0.096257 + 16 Br -0.662870 + 17 Ni 0.270334 + 18 N -0.142571 + 19 C 0.158451 + 20 C 0.007329 + 21 C 0.101881 + 22 C -0.109442 + 23 C 0.123019 + 24 C 0.146407 + 25 C -0.107139 + 26 C 0.099034 + 27 C -0.002815 + 28 C 0.161503 + 29 N -0.137704 + 30 C 0.043371 + 37 C 0.041039 + Electronic spatial extent (au): = 9158.5307 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 2.2976 Y= -6.5545 Z= 5.2744 Tot= 8.7212 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -168.6328 YY= -181.0130 ZZ= -178.2228 + XY= 24.3019 XZ= 6.0712 YZ= -2.5139 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 7.3234 YY= -5.0568 ZZ= -2.2666 + XY= 24.3019 XZ= 6.0712 YZ= -2.5139 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 58.6905 YYY= 22.3355 ZZZ= -58.0953 XYY= 48.6333 + XXY= 2.5595 XXZ= 16.7172 XZZ= 28.2331 YZZ= 11.7928 + YYZ= 20.5895 XYZ= -9.3786 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4889.7448 YYYY= -3832.8197 ZZZZ= -3116.9031 XXXY= -85.4724 + XXXZ= -66.8866 YYYX= -66.0318 YYYZ= -53.2592 ZZZX= -54.4237 + ZZZY= -104.2525 XXYY= -1499.8408 XXZZ= -1307.6050 YYZZ= -1121.7450 + XXYZ= 6.6052 YYXZ= -73.6516 ZZXY= -68.2144 + N-N= 3.606196150710D+03 E-N=-1.955540356214D+04 KE= 5.024884199989D+03 + Exact polarizability: 350.514 33.983 302.484 41.046 -42.630 218.921 + Approx polarizability: 565.682 43.930 512.618 78.594 -97.921 345.452 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) -0.00077 -0.86813 -0.30977 -0.28958 + 2 C(13) 0.00023 0.26379 0.09413 0.08799 + 3 C(13) -0.00037 -0.41821 -0.14923 -0.13950 + 4 C(13) 0.00014 0.15570 0.05556 0.05194 + 5 C(13) -0.00083 -0.92880 -0.33142 -0.30982 + 6 C(13) -0.00040 -0.44585 -0.15909 -0.14872 + 7 H(1) -0.00001 -0.05404 -0.01928 -0.01803 + 8 H(1) 0.00003 0.14714 0.05250 0.04908 + 9 C(13) -0.00005 -0.06016 -0.02147 -0.02007 + 10 H(1) 0.00000 0.00927 0.00331 0.00309 + 11 H(1) 0.00000 0.01333 0.00476 0.00445 + 12 H(1) 0.00000 0.00420 0.00150 0.00140 + 13 H(1) 0.00001 0.05450 0.01945 0.01818 + 14 H(1) -0.00005 -0.23294 -0.08312 -0.07770 + 15 I(127) -0.00000 -0.00007 -0.00003 -0.00002 + 16 Br(79) -0.00625 -7.02156 -2.50547 -2.34214 + 17 Ni(61) 0.07372 -29.49749 -10.52544 -9.83930 + 18 N(14) 0.07262 23.46312 8.37223 7.82646 + 19 C(13) -0.00281 -3.16345 -1.12880 -1.05521 + 20 C(13) 0.00592 6.65212 2.37364 2.21891 + 21 C(13) -0.00406 -4.56967 -1.63057 -1.52428 + 22 C(13) 0.00364 4.08668 1.45823 1.36317 + 23 C(13) -0.00575 -6.46831 -2.30805 -2.15759 + 24 C(13) -0.00563 -6.33233 -2.25953 -2.11224 + 25 C(13) 0.00357 4.01011 1.43091 1.33763 + 26 C(13) -0.00388 -4.35986 -1.55571 -1.45429 + 27 C(13) 0.00580 6.51884 2.32608 2.17445 + 28 C(13) -0.00251 -2.81948 -1.00606 -0.94048 + 29 N(14) 0.07333 23.69242 8.45404 7.90294 + 30 C(13) 0.00435 4.89008 1.74490 1.63115 + 31 H(1) 0.00009 0.41080 0.14658 0.13703 + 32 H(1) 0.00039 1.75453 0.62606 0.58525 + 33 H(1) 0.00001 0.05086 0.01815 0.01697 + 34 H(1) 0.00002 0.07934 0.02831 0.02647 + 35 H(1) 0.00038 1.68773 0.60222 0.56296 + 36 H(1) 0.00011 0.47268 0.16866 0.15767 + 37 C(13) 0.00436 4.90543 1.75038 1.63627 + 38 H(1) -0.00033 -1.47852 -0.52757 -0.49318 + 39 H(1) -0.00038 -1.69943 -0.60640 -0.56687 + 40 H(1) 0.00017 0.77456 0.27638 0.25837 + 41 H(1) -0.00026 -1.16365 -0.41522 -0.38815 + 42 H(1) -0.00040 -1.80286 -0.64330 -0.60137 + 43 H(1) 0.00015 0.67948 0.24246 0.22665 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000768 0.001836 -0.002604 + 2 Atom -0.001292 0.001942 -0.000649 + 3 Atom -0.000657 0.003102 -0.002445 + 4 Atom -0.002014 0.002213 -0.000199 + 5 Atom -0.003070 0.001173 0.001897 + 6 Atom -0.003868 -0.000994 0.004861 + 7 Atom -0.000406 0.001344 -0.000937 + 8 Atom -0.000780 0.001689 -0.000909 + 9 Atom -0.000603 0.001032 -0.000429 + 10 Atom -0.000157 0.000328 -0.000171 + 11 Atom -0.000448 0.000574 -0.000126 + 12 Atom -0.000384 0.001190 -0.000806 + 13 Atom -0.002736 -0.001395 0.004131 + 14 Atom -0.002152 -0.003829 0.005981 + 15 Atom 0.001539 -0.000619 -0.000920 + 16 Atom 0.234932 -0.038960 -0.195971 + 17 Atom 1.118877 0.380943 -1.499820 + 18 Atom 0.052340 -0.044834 -0.007506 + 19 Atom 0.017055 0.000549 -0.017605 + 20 Atom 0.002912 -0.004524 0.001612 + 21 Atom 0.009672 0.005144 -0.014816 + 22 Atom -0.002193 -0.002970 0.005163 + 23 Atom 0.009092 0.006522 -0.015614 + 24 Atom 0.007561 0.011707 -0.019268 + 25 Atom -0.005701 0.000252 0.005449 + 26 Atom 0.008590 0.008695 -0.017285 + 27 Atom -0.004318 0.002129 0.002189 + 28 Atom 0.009646 0.010825 -0.020471 + 29 Atom -0.049043 0.073098 -0.024055 + 30 Atom 0.004095 0.001202 -0.005298 + 31 Atom 0.001866 -0.000968 -0.000898 + 32 Atom -0.000074 0.000615 -0.000541 + 33 Atom -0.000373 0.000250 0.000123 + 34 Atom -0.000891 0.000933 -0.000042 + 35 Atom 0.000750 -0.000182 -0.000568 + 36 Atom 0.000028 0.000913 -0.000941 + 37 Atom 0.007793 -0.002032 -0.005761 + 38 Atom -0.000184 0.005704 -0.005520 + 39 Atom 0.005192 -0.001354 -0.003838 + 40 Atom 0.002115 -0.000161 -0.001955 + 41 Atom 0.007702 -0.002484 -0.005218 + 42 Atom 0.007659 -0.003959 -0.003699 + 43 Atom 0.002132 -0.000109 -0.002023 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -0.002687 -0.001529 0.001308 + 2 Atom -0.001810 -0.000810 0.001772 + 3 Atom -0.000064 0.000571 0.000535 + 4 Atom 0.000755 0.000433 0.002939 + 5 Atom 0.000604 0.000959 0.004728 + 6 Atom -0.002806 -0.004104 0.007014 + 7 Atom -0.001301 -0.000247 0.000505 + 8 Atom -0.000086 0.000073 0.000651 + 9 Atom 0.001098 0.000619 0.001322 + 10 Atom 0.001320 0.001109 0.001306 + 11 Atom 0.000530 0.000349 0.000831 + 12 Atom 0.001184 0.000376 0.000703 + 13 Atom 0.001196 0.002278 0.003849 + 14 Atom -0.001439 -0.005122 0.002813 + 15 Atom -0.001471 -0.001226 0.000602 + 16 Atom 0.291131 -0.081828 0.092256 + 17 Atom 0.743145 1.322373 -2.212998 + 18 Atom -0.026737 0.053010 -0.007650 + 19 Atom 0.010946 0.015053 -0.011414 + 20 Atom -0.001655 0.000221 0.003478 + 21 Atom 0.005119 0.013376 -0.014046 + 22 Atom -0.004342 -0.001215 0.002898 + 23 Atom 0.000691 0.017359 -0.020210 + 24 Atom -0.000021 0.011367 -0.021219 + 25 Atom -0.002581 -0.002500 0.001431 + 26 Atom 0.004439 0.008661 -0.014561 + 27 Atom 0.001942 -0.003191 0.000029 + 28 Atom 0.012632 0.006083 -0.013979 + 29 Atom 0.013019 -0.009997 -0.041710 + 30 Atom 0.007721 0.000219 -0.000568 + 31 Atom 0.000893 0.000811 0.000332 + 32 Atom 0.000428 0.000149 -0.000571 + 33 Atom -0.001542 0.001051 -0.001272 + 34 Atom -0.001344 0.000678 -0.001432 + 35 Atom 0.000065 0.000468 -0.000363 + 36 Atom 0.001667 -0.000498 -0.000554 + 37 Atom 0.005870 -0.000331 -0.000559 + 38 Atom 0.008114 0.002233 0.002719 + 39 Atom 0.006602 -0.003886 -0.002723 + 40 Atom 0.002786 0.000437 0.000291 + 41 Atom 0.007931 0.005061 0.002214 + 42 Atom 0.002935 -0.003713 -0.001023 + 43 Atom 0.002816 -0.000193 -0.000115 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.0032 -0.431 -0.154 -0.144 0.3091 -0.0809 0.9476 + 1 C(13) Bbb -0.0014 -0.184 -0.066 -0.062 0.7181 0.6731 -0.1768 + Bcc 0.0046 0.616 0.220 0.205 -0.6235 0.7351 0.2662 + + Baa -0.0021 -0.282 -0.101 -0.094 0.9161 0.4003 0.0222 + 2 C(13) Bbb -0.0015 -0.206 -0.073 -0.069 0.1472 -0.3873 0.9101 + Bcc 0.0036 0.488 0.174 0.163 -0.3729 0.8305 0.4138 + + Baa -0.0027 -0.357 -0.127 -0.119 -0.2758 -0.0919 0.9568 + 3 C(13) Bbb -0.0005 -0.066 -0.024 -0.022 0.9612 -0.0237 0.2748 + Bcc 0.0032 0.423 0.151 0.141 -0.0026 0.9955 0.0948 + + Baa -0.0022 -0.297 -0.106 -0.099 0.5915 -0.5134 0.6217 + 4 C(13) Bbb -0.0021 -0.280 -0.100 -0.093 0.7947 0.2411 -0.5571 + Bcc 0.0043 0.577 0.206 0.193 0.1362 0.8236 0.5506 + + Baa -0.0034 -0.458 -0.163 -0.153 0.6969 0.4684 -0.5431 + 5 C(13) Bbb -0.0030 -0.402 -0.143 -0.134 0.7076 -0.5724 0.4143 + Bcc 0.0064 0.860 0.307 0.287 0.1168 0.6731 0.7303 + + Baa -0.0057 -0.763 -0.272 -0.254 0.2943 0.8446 -0.4472 + 6 C(13) Bbb -0.0055 -0.737 -0.263 -0.246 0.9027 -0.0921 0.4202 + Bcc 0.0112 1.500 0.535 0.500 -0.3138 0.5274 0.7896 + + Baa -0.0011 -0.590 -0.210 -0.197 0.8242 0.4947 -0.2757 + 7 H(1) Bbb -0.0010 -0.552 -0.197 -0.184 0.3283 -0.0207 0.9443 + Bcc 0.0021 1.141 0.407 0.381 -0.4615 0.8688 0.1795 + + Baa -0.0011 -0.581 -0.207 -0.194 -0.2818 -0.2269 0.9322 + 8 H(1) Bbb -0.0008 -0.403 -0.144 -0.134 0.9591 -0.0410 0.2800 + Bcc 0.0018 0.984 0.351 0.328 -0.0254 0.9730 0.2292 + + Baa -0.0012 -0.163 -0.058 -0.054 0.2704 -0.5827 0.7663 + 9 C(13) Bbb -0.0011 -0.152 -0.054 -0.051 0.8791 -0.1751 -0.4434 + Bcc 0.0024 0.315 0.113 0.105 0.3925 0.7936 0.4649 + + Baa -0.0013 -0.680 -0.242 -0.227 0.7502 -0.0833 -0.6560 + 10 H(1) Bbb -0.0012 -0.664 -0.237 -0.222 -0.3793 0.7584 -0.5301 + Bcc 0.0025 1.344 0.479 0.448 0.5416 0.6465 0.5373 + + Baa -0.0007 -0.362 -0.129 -0.121 0.3079 -0.6130 0.7277 + 11 H(1) Bbb -0.0007 -0.358 -0.128 -0.119 0.8914 -0.0816 -0.4459 + Bcc 0.0013 0.720 0.257 0.240 0.3327 0.7859 0.5212 + + Baa -0.0010 -0.549 -0.196 -0.183 -0.0214 -0.2917 0.9563 + 12 H(1) Bbb -0.0010 -0.544 -0.194 -0.181 0.8903 -0.4408 -0.1146 + Bcc 0.0020 1.092 0.390 0.364 0.4549 0.8489 0.2691 + + Baa -0.0034 -1.834 -0.655 -0.612 0.9133 -0.4010 -0.0710 + 13 H(1) Bbb -0.0034 -1.794 -0.640 -0.598 0.3130 0.8028 -0.5075 + Bcc 0.0068 3.629 1.295 1.210 0.2605 0.4413 0.8587 + + Baa -0.0047 -2.498 -0.891 -0.833 0.7658 0.6087 0.2073 + 14 H(1) Bbb -0.0045 -2.421 -0.864 -0.808 -0.4837 0.7577 -0.4381 + Bcc 0.0092 4.919 1.755 1.641 -0.4237 0.2353 0.8747 + + Baa -0.0014 -0.153 -0.055 -0.051 0.4105 0.0704 0.9091 + 15 I(127) Bbb -0.0014 -0.146 -0.052 -0.049 0.3601 0.9034 -0.2326 + Bcc 0.0028 0.300 0.107 0.100 0.8377 -0.4229 -0.3455 + + Baa -0.3326 -44.616 -15.920 -14.882 0.4141 -0.6199 0.6665 + 16 Br(79) Bbb -0.0878 -11.771 -4.200 -3.926 -0.3329 0.5783 0.7448 + Bcc 0.4204 56.387 20.120 18.809 0.8472 0.5303 -0.0331 + + Baa -3.4637 165.432 59.030 55.182 -0.3136 0.5185 0.7955 + 17 Ni(61) Bbb 1.5777 -75.354 -26.888 -25.135 0.8839 0.4654 0.0451 + Bcc 1.8860 -90.078 -32.142 -30.047 -0.3468 0.7173 -0.6043 + + Baa -0.0533 -2.057 -0.734 -0.686 0.3604 0.8935 -0.2678 + 18 N(14) Bbb -0.0354 -1.366 -0.487 -0.456 -0.3802 0.4029 0.8325 + Bcc 0.0887 3.423 1.221 1.142 0.8518 -0.1983 0.4849 + + Baa -0.0302 -4.059 -1.448 -1.354 -0.3629 0.4345 0.8243 + 19 C(13) Bbb 0.0056 0.749 0.267 0.250 -0.1412 0.8488 -0.5095 + Bcc 0.0247 3.310 1.181 1.104 0.9211 0.3013 0.2466 + + Baa -0.0064 -0.855 -0.305 -0.285 0.1702 0.9016 -0.3976 + 20 C(13) Bbb 0.0027 0.364 0.130 0.121 0.6939 0.1769 0.6980 + Bcc 0.0037 0.491 0.175 0.164 0.6997 -0.3947 -0.5955 + + Baa -0.0275 -3.693 -1.318 -1.232 -0.3579 0.4156 0.8362 + 21 C(13) Bbb 0.0118 1.577 0.563 0.526 0.3713 0.8850 -0.2810 + Bcc 0.0158 2.116 0.755 0.706 0.8568 -0.2099 0.4711 + + Baa -0.0071 -0.952 -0.340 -0.318 0.6425 0.7575 -0.1154 + 22 C(13) Bbb 0.0002 0.028 0.010 0.009 0.7040 -0.5240 0.4794 + Bcc 0.0069 0.924 0.330 0.308 -0.3027 0.3893 0.8700 + + Baa -0.0333 -4.466 -1.594 -1.490 -0.3484 0.4292 0.8333 + 23 C(13) Bbb 0.0086 1.159 0.413 0.386 0.7296 0.6823 -0.0464 + Bcc 0.0246 3.307 1.180 1.103 -0.5885 0.5918 -0.5508 + + Baa -0.0326 -4.379 -1.562 -1.461 -0.2470 0.4182 0.8741 + 24 C(13) Bbb 0.0083 1.119 0.399 0.373 0.9117 0.4059 0.0634 + Bcc 0.0243 3.259 1.163 1.087 -0.3282 0.8126 -0.4815 + + Baa -0.0070 -0.933 -0.333 -0.311 0.9395 0.3060 0.1541 + 25 C(13) Bbb 0.0003 0.045 0.016 0.015 -0.2333 0.9007 -0.3664 + Bcc 0.0066 0.887 0.317 0.296 -0.2509 0.3083 0.9176 + + Baa -0.0265 -3.556 -1.269 -1.186 -0.2670 0.3970 0.8781 + 26 C(13) Bbb 0.0112 1.506 0.537 0.502 0.9564 -0.0028 0.2920 + Bcc 0.0153 2.050 0.732 0.684 0.1184 0.9178 -0.3789 + + Baa -0.0060 -0.809 -0.289 -0.270 0.9095 -0.2178 0.3541 + 27 C(13) Bbb 0.0022 0.291 0.104 0.097 0.0108 0.8639 0.5035 + Bcc 0.0039 0.517 0.185 0.173 -0.4156 -0.4541 0.7881 + + Baa -0.0287 -3.847 -1.373 -1.283 -0.2701 0.3969 0.8772 + 28 C(13) Bbb 0.0048 0.649 0.232 0.217 0.7383 -0.4994 0.4533 + Bcc 0.0238 3.198 1.141 1.067 0.6180 0.7701 -0.1582 + + Baa -0.0526 -2.028 -0.724 -0.677 0.9325 0.0230 0.3604 + 29 N(14) Bbb -0.0377 -1.455 -0.519 -0.485 -0.3433 0.3659 0.8650 + Bcc 0.0903 3.483 1.243 1.162 0.1120 0.9304 -0.3491 + + Baa -0.0058 -0.783 -0.279 -0.261 -0.4263 0.5273 0.7350 + 30 C(13) Bbb -0.0047 -0.627 -0.224 -0.209 0.4762 -0.5601 0.6779 + Bcc 0.0105 1.410 0.503 0.470 0.7691 0.6390 -0.0123 + + Baa -0.0013 -0.684 -0.244 -0.228 -0.1136 0.8570 -0.5027 + 31 H(1) Bbb -0.0011 -0.574 -0.205 -0.191 -0.3596 0.4362 0.8249 + Bcc 0.0024 1.258 0.449 0.420 0.9262 0.2745 0.2586 + + Baa -0.0009 -0.478 -0.170 -0.159 -0.3687 0.4186 0.8299 + 32 H(1) Bbb -0.0001 -0.038 -0.013 -0.013 0.8711 -0.1559 0.4657 + Bcc 0.0010 0.515 0.184 0.172 0.3243 0.8947 -0.3071 + + Baa -0.0016 -0.872 -0.311 -0.291 0.7770 0.6294 -0.0091 + 33 H(1) Bbb -0.0010 -0.519 -0.185 -0.173 -0.3423 0.4347 0.8330 + Bcc 0.0026 1.391 0.496 0.464 -0.5282 0.6441 -0.5533 + + Baa -0.0016 -0.859 -0.306 -0.286 0.8589 0.5043 0.0892 + 34 H(1) Bbb -0.0010 -0.526 -0.188 -0.175 -0.3275 0.4070 0.8527 + Bcc 0.0026 1.384 0.494 0.462 -0.3937 0.7616 -0.5147 + + Baa -0.0009 -0.482 -0.172 -0.161 -0.2596 0.4525 0.8531 + 35 H(1) Bbb 0.0000 0.001 0.000 0.000 0.1831 0.8905 -0.4166 + Bcc 0.0009 0.481 0.172 0.161 0.9482 -0.0480 0.3140 + + Baa -0.0013 -0.679 -0.242 -0.227 0.7922 -0.5260 0.3094 + 36 H(1) Bbb -0.0011 -0.581 -0.207 -0.194 -0.1232 0.3587 0.9253 + Bcc 0.0024 1.261 0.450 0.420 0.5976 0.7712 -0.2194 + + Baa -0.0059 -0.791 -0.282 -0.264 -0.1030 0.2938 0.9503 + 37 C(13) Bbb -0.0047 -0.625 -0.223 -0.208 -0.4123 0.8568 -0.3096 + Bcc 0.0106 1.416 0.505 0.472 0.9052 0.4237 -0.0329 + + Baa -0.0064 -3.393 -1.211 -1.132 -0.4857 0.1319 0.8641 + 38 H(1) Bbb -0.0057 -3.057 -1.091 -1.020 0.6667 -0.5834 0.4639 + Bcc 0.0121 6.451 2.302 2.152 0.5653 0.8014 0.1954 + + Baa -0.0057 -3.023 -1.079 -1.008 -0.2346 0.7499 0.6185 + 39 H(1) Bbb -0.0052 -2.750 -0.981 -0.917 0.5436 -0.4263 0.7231 + Bcc 0.0108 5.773 2.060 1.926 0.8059 0.5059 -0.3076 + + Baa -0.0020 -1.084 -0.387 -0.362 -0.5608 0.8259 0.0579 + 40 H(1) Bbb -0.0020 -1.067 -0.381 -0.356 -0.0400 -0.0969 0.9945 + Bcc 0.0040 2.152 0.768 0.718 0.8270 0.5554 0.0874 + + Baa -0.0073 -3.886 -1.387 -1.296 -0.5084 0.5252 0.6824 + 41 H(1) Bbb -0.0064 -3.392 -1.210 -1.131 -0.1629 0.7195 -0.6751 + Bcc 0.0136 7.278 2.597 2.428 0.8456 0.4544 0.2803 + + Baa -0.0049 -2.611 -0.932 -0.871 0.1263 0.5247 0.8419 + 42 H(1) Bbb -0.0046 -2.448 -0.873 -0.817 -0.3366 0.8210 -0.4612 + Bcc 0.0095 5.059 1.805 1.688 0.9331 0.2251 -0.2803 + + Baa -0.0020 -1.088 -0.388 -0.363 0.3255 -0.4243 0.8450 + 43 H(1) Bbb -0.0020 -1.073 -0.383 -0.358 -0.4583 0.7109 0.5335 + Bcc 0.0041 2.161 0.771 0.721 0.8271 0.5609 -0.0369 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Dec 19 08:34:53 2023, MaxMem= 4718592000 cpu: 22.3 elap: 0.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral second derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 2nd derivatives to the Hessian. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24501 LenP2D= 63774. + LDataN: DoStor=T MaxTD1= 9 Len= 602 + Leave Link 701 at Tue Dec 19 08:34:55 2023, MaxMem= 4718592000 cpu: 74.4 elap: 2.2 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 19 08:34:55 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Tue Dec 19 08:38:03 2023, MaxMem= 4718592000 cpu: 6665.7 elap: 187.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 9.03954380D-01-2.57873142D+00 2.07510511D+00 + Polarizability= 3.50513557D+02 3.39828916D+01 3.02483910D+02 + 4.10456393D+01-4.26299318D+01 2.18921474D+02 + Full mass-weighted force constant matrix: + Low frequencies --- -2.9568 -1.5371 -0.0074 -0.0047 0.0032 3.1081 + Low frequencies --- 14.3981 24.3104 38.8176 + Diagonal vibrational polarizability: + 80.8551809 53.9150395 82.0872080 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 14.3831 24.3060 38.8152 + Red. masses -- 9.2560 10.4166 5.8671 + Frc consts -- 0.0011 0.0036 0.0052 + IR Inten -- 0.7486 0.0538 0.1180 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.02 0.02 0.00 0.13 0.02 0.02 0.02 -0.09 0.01 + 2 6 0.06 0.02 0.06 0.13 0.02 0.04 0.07 -0.13 -0.05 + 3 6 0.07 -0.06 0.11 0.12 0.04 0.09 0.07 -0.15 -0.03 + 4 6 0.02 -0.14 0.09 0.11 0.04 0.11 0.03 -0.15 0.04 + 5 6 -0.06 -0.13 0.03 0.11 0.04 0.10 -0.01 -0.12 0.09 + 6 6 -0.08 -0.05 -0.01 0.12 0.03 0.05 -0.02 -0.09 0.08 + 7 1 0.10 0.07 0.07 0.14 0.02 0.02 0.10 -0.13 -0.11 + 8 1 0.13 -0.06 0.16 0.12 0.04 0.10 0.11 -0.18 -0.08 + 9 6 0.04 -0.22 0.14 0.10 0.05 0.15 0.04 -0.17 0.07 + 10 1 -0.01 -0.26 0.14 0.10 0.05 0.16 0.02 -0.19 0.07 + 11 1 0.06 -0.24 0.16 0.08 0.05 0.15 0.03 -0.19 0.09 + 12 1 0.09 -0.22 0.16 0.12 0.05 0.15 0.06 -0.16 0.09 + 13 1 -0.10 -0.19 0.01 0.10 0.05 0.12 -0.04 -0.12 0.14 + 14 1 -0.14 -0.05 -0.06 0.12 0.02 0.04 -0.06 -0.06 0.12 + 15 53 -0.05 0.13 -0.07 0.15 -0.01 -0.07 0.00 -0.04 -0.01 + 16 35 0.13 -0.02 -0.06 -0.11 0.02 0.04 0.02 0.08 0.01 + 17 28 0.04 -0.02 0.00 -0.07 0.01 0.00 -0.05 0.08 0.05 + 18 7 0.00 -0.05 0.06 -0.06 -0.05 -0.04 -0.04 0.07 0.03 + 19 6 0.02 -0.08 0.08 -0.03 -0.08 -0.07 -0.05 0.08 0.06 + 20 6 0.01 -0.12 0.08 -0.03 -0.11 -0.08 -0.02 0.05 -0.00 + 21 6 -0.02 -0.14 0.05 -0.05 -0.11 -0.08 0.01 0.00 -0.09 + 22 6 -0.04 -0.11 0.04 -0.08 -0.08 -0.06 0.02 -0.01 -0.12 + 23 6 -0.03 -0.06 0.04 -0.08 -0.05 -0.04 -0.00 0.03 -0.05 + 24 6 -0.06 -0.03 0.03 -0.11 -0.01 0.00 0.00 0.02 -0.07 + 25 6 -0.11 -0.01 0.06 -0.15 0.00 0.02 0.02 -0.01 -0.12 + 26 6 -0.13 0.03 0.05 -0.17 0.05 0.05 0.02 -0.01 -0.12 + 27 6 -0.10 0.05 0.02 -0.16 0.08 0.07 0.01 0.00 -0.08 + 28 6 -0.05 0.04 -0.00 -0.13 0.07 0.05 -0.01 0.02 -0.04 + 29 7 -0.03 -0.00 0.01 -0.11 0.03 0.02 -0.01 0.03 -0.03 + 30 6 0.06 -0.06 0.09 -0.00 -0.08 -0.08 -0.10 0.14 0.17 + 31 1 0.03 -0.14 0.09 -0.01 -0.14 -0.10 -0.03 0.06 0.02 + 32 1 -0.03 -0.17 0.05 -0.05 -0.14 -0.09 0.03 -0.02 -0.14 + 33 1 -0.07 -0.12 0.02 -0.10 -0.08 -0.05 0.05 -0.04 -0.19 + 34 1 -0.13 -0.03 0.08 -0.15 -0.02 0.00 0.03 -0.02 -0.15 + 35 1 -0.17 0.04 0.07 -0.20 0.05 0.07 0.04 -0.02 -0.15 + 36 1 -0.12 0.08 0.02 -0.18 0.11 0.10 0.01 -0.00 -0.08 + 37 6 -0.01 0.06 -0.04 -0.11 0.09 0.06 -0.02 0.03 -0.01 + 38 1 0.06 -0.05 0.08 0.02 -0.06 -0.07 -0.05 0.13 0.30 + 39 1 0.08 -0.04 0.09 -0.02 -0.09 -0.07 -0.20 0.23 0.17 + 40 1 0.07 -0.08 0.12 0.02 -0.11 -0.09 -0.08 0.12 0.14 + 41 1 0.02 0.03 -0.04 -0.12 0.07 0.05 -0.03 0.04 -0.01 + 42 1 -0.00 0.08 -0.06 -0.07 0.12 0.05 -0.01 0.02 -0.00 + 43 1 -0.03 0.08 -0.05 -0.14 0.12 0.09 -0.02 0.03 -0.01 + 4 5 6 + A A A + Frequencies -- 41.3609 45.9181 56.3574 + Red. masses -- 6.3060 11.8647 8.7215 + Frc consts -- 0.0064 0.0147 0.0163 + IR Inten -- 2.3965 1.9932 0.2121 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.04 0.01 0.01 0.02 0.01 -0.01 0.02 0.07 + 2 6 0.02 -0.04 0.02 0.00 0.02 0.02 0.01 -0.00 0.01 + 3 6 0.04 -0.08 0.00 0.00 0.02 0.03 0.01 -0.01 -0.00 + 4 6 0.03 -0.12 -0.03 0.00 0.02 0.02 -0.00 0.01 0.05 + 5 6 -0.00 -0.12 -0.04 0.00 0.02 0.02 -0.02 0.02 0.09 + 6 6 -0.02 -0.07 -0.02 0.01 0.02 0.02 -0.02 0.03 0.10 + 7 1 0.03 -0.01 0.04 0.00 0.02 0.02 0.02 -0.01 -0.03 + 8 1 0.06 -0.09 0.01 0.00 0.02 0.03 0.03 -0.03 -0.05 + 9 6 0.05 -0.17 -0.05 0.01 0.02 0.01 -0.01 0.01 0.07 + 10 1 0.04 -0.21 -0.15 0.00 0.01 0.01 0.01 -0.00 0.01 + 11 1 0.10 -0.24 0.02 0.02 0.03 -0.00 -0.01 -0.05 0.12 + 12 1 0.02 -0.09 -0.02 0.01 -0.00 -0.00 -0.02 0.07 0.10 + 13 1 -0.02 -0.15 -0.07 0.01 0.02 0.02 -0.03 0.03 0.12 + 14 1 -0.04 -0.07 -0.04 0.01 0.02 0.02 -0.04 0.05 0.14 + 15 53 -0.02 0.01 0.02 0.02 -0.00 -0.02 -0.03 0.07 0.14 + 16 35 -0.06 0.10 0.12 0.20 0.16 0.03 0.00 0.01 -0.03 + 17 28 0.05 0.00 -0.06 -0.15 -0.13 -0.03 -0.01 -0.02 -0.05 + 18 7 0.05 -0.02 -0.07 -0.09 -0.03 -0.07 0.03 -0.05 -0.11 + 19 6 0.06 -0.04 -0.09 -0.12 -0.00 -0.12 0.04 -0.07 -0.14 + 20 6 0.03 -0.02 -0.02 -0.11 0.08 -0.09 0.07 -0.10 -0.20 + 21 6 -0.02 0.02 0.07 -0.08 0.12 -0.02 0.08 -0.13 -0.25 + 22 6 -0.03 0.04 0.07 -0.05 0.08 0.03 0.07 -0.11 -0.23 + 23 6 0.00 0.01 0.00 -0.05 0.00 -0.00 0.04 -0.07 -0.15 + 24 6 -0.00 0.02 -0.01 -0.02 -0.04 0.04 0.02 -0.05 -0.10 + 25 6 -0.03 0.04 0.04 0.03 -0.03 0.07 0.03 -0.06 -0.13 + 26 6 -0.03 0.04 0.02 0.05 -0.08 0.10 0.01 -0.04 -0.07 + 27 6 -0.00 0.03 -0.05 0.02 -0.14 0.10 -0.01 0.00 0.01 + 28 6 0.03 0.00 -0.09 -0.03 -0.14 0.06 -0.02 0.01 0.03 + 29 7 0.03 0.00 -0.07 -0.05 -0.10 0.03 -0.00 -0.01 -0.03 + 30 6 0.12 -0.10 -0.19 -0.15 -0.05 -0.20 0.03 -0.06 -0.12 + 31 1 0.04 -0.03 -0.03 -0.14 0.10 -0.13 0.08 -0.12 -0.22 + 32 1 -0.04 0.04 0.12 -0.07 0.19 0.00 0.11 -0.16 -0.31 + 33 1 -0.06 0.07 0.14 -0.02 0.12 0.08 0.09 -0.13 -0.27 + 34 1 -0.05 0.06 0.09 0.05 0.02 0.08 0.05 -0.09 -0.20 + 35 1 -0.05 0.06 0.06 0.09 -0.07 0.13 0.02 -0.04 -0.09 + 36 1 -0.00 0.03 -0.07 0.04 -0.17 0.12 -0.03 0.03 0.07 + 37 6 0.05 -0.02 -0.17 -0.06 -0.19 0.06 -0.04 0.05 0.11 + 38 1 0.07 -0.10 -0.34 -0.16 -0.05 -0.24 0.02 -0.07 -0.11 + 39 1 0.26 -0.18 -0.20 -0.14 -0.12 -0.18 0.04 -0.04 -0.12 + 40 1 0.10 -0.08 -0.14 -0.16 -0.03 -0.23 0.03 -0.05 -0.10 + 41 1 0.07 -0.11 -0.20 -0.07 -0.16 0.07 -0.10 0.02 0.08 + 42 1 0.07 0.04 -0.25 -0.11 -0.22 0.08 0.04 0.07 0.12 + 43 1 0.04 -0.01 -0.12 -0.03 -0.22 0.03 -0.07 0.08 0.19 + 7 8 9 + A A A + Frequencies -- 62.3627 70.0192 72.8972 + Red. masses -- 3.6010 1.9589 2.3786 + Frc consts -- 0.0083 0.0057 0.0074 + IR Inten -- 0.2649 0.3844 0.1585 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.01 -0.01 -0.01 0.01 0.04 0.01 -0.01 -0.02 + 2 6 0.04 -0.06 -0.13 -0.02 0.05 0.13 0.02 -0.03 -0.06 + 3 6 0.03 -0.06 -0.10 -0.03 0.05 0.15 0.02 -0.03 -0.08 + 4 6 -0.01 -0.01 0.04 -0.01 0.01 0.08 0.02 -0.03 -0.06 + 5 6 -0.04 0.03 0.14 0.00 -0.02 -0.01 0.01 -0.01 -0.02 + 6 6 -0.03 0.03 0.11 0.00 -0.02 -0.03 0.00 -0.00 -0.00 + 7 1 0.07 -0.10 -0.23 -0.04 0.07 0.19 0.02 -0.03 -0.07 + 8 1 0.06 -0.10 -0.19 -0.04 0.08 0.23 0.03 -0.04 -0.10 + 9 6 -0.02 0.01 0.08 -0.01 0.00 0.05 0.03 -0.04 -0.11 + 10 1 -0.03 0.03 0.18 -0.10 0.07 0.46 -0.06 0.03 0.29 + 11 1 -0.07 0.07 0.03 -0.05 0.34 -0.26 -0.00 0.30 -0.42 + 12 1 0.03 -0.06 0.07 0.14 -0.41 -0.10 0.15 -0.44 -0.27 + 13 1 -0.06 0.07 0.24 0.01 -0.04 -0.06 0.00 -0.00 0.00 + 14 1 -0.06 0.06 0.19 0.02 -0.04 -0.09 -0.01 0.01 0.03 + 15 53 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 + 16 35 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.01 -0.02 -0.01 + 17 28 0.01 0.01 -0.00 0.00 0.01 -0.01 -0.03 0.04 0.07 + 18 7 0.02 -0.01 -0.03 0.00 -0.00 -0.01 -0.01 0.02 0.03 + 19 6 0.02 -0.02 -0.02 0.00 -0.00 -0.00 0.02 -0.02 -0.04 + 20 6 -0.02 0.02 0.07 -0.00 0.00 0.01 0.04 -0.04 -0.09 + 21 6 -0.06 0.06 0.15 -0.01 0.00 0.01 0.03 -0.03 -0.06 + 22 6 -0.05 0.06 0.13 -0.01 0.00 0.00 -0.00 0.01 0.01 + 23 6 -0.01 0.01 0.03 0.00 -0.00 -0.01 -0.02 0.02 0.04 + 24 6 -0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.02 0.03 0.06 + 25 6 0.03 -0.04 -0.11 0.02 -0.02 -0.06 -0.02 0.03 0.07 + 26 6 0.03 -0.05 -0.13 0.02 -0.04 -0.09 -0.01 0.02 0.04 + 27 6 0.01 -0.01 -0.05 0.02 -0.03 -0.08 -0.00 -0.00 0.00 + 28 6 -0.01 0.02 0.03 0.01 -0.02 -0.04 -0.01 0.00 0.01 + 29 7 -0.01 0.03 0.04 0.00 -0.00 -0.02 -0.02 0.02 0.05 + 30 6 0.08 -0.07 -0.12 0.01 -0.00 -0.01 0.03 -0.03 -0.07 + 31 1 -0.02 0.02 0.08 -0.00 0.00 0.02 0.06 -0.07 -0.15 + 32 1 -0.10 0.10 0.24 -0.01 0.01 0.03 0.04 -0.04 -0.09 + 33 1 -0.09 0.09 0.19 -0.01 0.00 0.00 -0.00 0.01 0.02 + 34 1 0.05 -0.07 -0.17 0.02 -0.03 -0.07 -0.03 0.04 0.09 + 35 1 0.06 -0.09 -0.21 0.03 -0.05 -0.12 -0.01 0.02 0.04 + 36 1 0.01 -0.02 -0.06 0.03 -0.04 -0.11 0.01 -0.02 -0.04 + 37 6 -0.04 0.06 0.11 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 + 38 1 0.03 -0.07 -0.27 0.01 -0.00 -0.02 0.09 0.03 -0.01 + 39 1 0.21 -0.15 -0.13 0.02 -0.01 -0.01 -0.08 -0.06 -0.05 + 40 1 0.05 -0.04 -0.07 0.01 -0.00 -0.00 0.08 -0.08 -0.17 + 41 1 -0.06 0.14 0.13 0.04 0.20 0.09 0.06 0.14 0.07 + 42 1 -0.03 0.01 0.19 -0.13 -0.14 0.13 -0.15 -0.12 0.08 + 43 1 -0.03 0.06 0.08 0.06 -0.06 -0.19 0.06 -0.08 -0.18 + 10 11 12 + A A A + Frequencies -- 81.8817 96.7644 105.1007 + Red. masses -- 2.5513 3.6682 1.1174 + Frc consts -- 0.0101 0.0202 0.0073 + IR Inten -- 0.3415 0.3876 1.0572 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.01 0.00 -0.03 0.05 0.10 -0.00 0.01 0.01 + 2 6 -0.02 0.04 0.08 -0.01 0.01 0.03 -0.00 0.01 0.01 + 3 6 -0.01 0.03 0.07 -0.01 0.02 0.02 -0.00 0.00 0.01 + 4 6 0.01 -0.01 -0.01 -0.02 0.05 0.08 0.00 0.00 -0.00 + 5 6 0.02 -0.03 -0.08 -0.04 0.08 0.19 -0.00 0.00 0.01 + 6 6 0.02 -0.03 -0.08 -0.04 0.09 0.20 -0.00 0.01 0.01 + 7 1 -0.03 0.06 0.14 0.00 -0.02 -0.04 -0.00 0.01 0.02 + 8 1 -0.03 0.05 0.12 0.00 -0.01 -0.05 -0.00 0.00 0.01 + 9 6 0.01 -0.01 0.00 -0.01 0.03 0.04 0.00 -0.00 -0.02 + 10 1 0.09 -0.08 -0.40 0.03 -0.01 -0.19 0.01 -0.01 -0.05 + 11 1 0.06 -0.34 0.30 0.06 -0.13 0.18 0.02 -0.02 -0.00 + 12 1 -0.13 0.38 0.15 -0.11 0.21 0.09 -0.01 0.01 -0.01 + 13 1 0.03 -0.06 -0.14 -0.05 0.11 0.24 0.00 0.00 0.00 + 14 1 0.03 -0.05 -0.13 -0.06 0.11 0.26 -0.00 0.01 0.02 + 15 53 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 + 16 35 0.01 -0.02 -0.01 -0.00 -0.01 -0.02 0.00 -0.00 -0.01 + 17 28 -0.04 0.04 0.08 0.00 0.01 0.01 -0.01 0.01 0.02 + 18 7 -0.01 0.01 0.01 -0.01 0.02 0.03 -0.01 0.01 0.02 + 19 6 0.01 -0.02 -0.04 0.02 -0.01 -0.01 -0.01 0.01 0.02 + 20 6 0.02 -0.02 -0.05 0.03 -0.04 -0.06 0.00 0.00 0.00 + 21 6 -0.00 0.00 -0.00 0.02 -0.03 -0.04 0.01 -0.01 -0.03 + 22 6 -0.02 0.02 0.03 -0.00 -0.00 0.01 0.01 -0.01 -0.03 + 23 6 -0.02 0.02 0.03 -0.01 0.02 0.04 -0.00 0.00 -0.00 + 24 6 -0.01 0.01 0.02 -0.01 0.02 0.04 -0.00 0.00 0.01 + 25 6 0.02 -0.02 -0.06 -0.02 0.03 0.07 0.00 0.01 0.01 + 26 6 0.03 -0.05 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 + 27 6 0.02 -0.03 -0.08 0.04 -0.06 -0.10 0.00 -0.01 -0.01 + 28 6 -0.01 0.00 0.00 0.03 -0.06 -0.11 0.00 -0.01 -0.00 + 29 7 -0.02 0.03 0.05 0.01 -0.02 -0.04 -0.00 0.00 0.00 + 30 6 0.03 -0.04 -0.09 0.02 -0.01 -0.01 0.01 -0.00 -0.01 + 31 1 0.04 -0.04 -0.09 0.06 -0.06 -0.10 -0.00 0.00 0.01 + 32 1 -0.00 0.00 -0.00 0.04 -0.05 -0.08 0.02 -0.02 -0.04 + 33 1 -0.03 0.03 0.06 -0.01 0.00 0.01 0.02 -0.02 -0.05 + 34 1 0.03 -0.04 -0.10 -0.04 0.07 0.15 -0.00 0.01 0.01 + 35 1 0.05 -0.08 -0.18 0.00 0.00 0.02 0.01 0.00 0.01 + 36 1 0.03 -0.05 -0.12 0.06 -0.09 -0.17 0.01 -0.01 -0.01 + 37 6 -0.01 0.01 0.01 0.05 -0.11 -0.20 0.00 -0.01 -0.01 + 38 1 0.10 0.04 -0.03 0.11 0.07 0.11 -0.29 -0.26 -0.44 + 39 1 -0.08 -0.09 -0.06 -0.15 -0.01 0.02 0.60 -0.02 -0.10 + 40 1 0.09 -0.10 -0.20 0.09 -0.08 -0.14 -0.20 0.22 0.42 + 41 1 -0.05 -0.13 -0.06 0.13 -0.02 -0.13 0.01 -0.01 -0.01 + 42 1 0.10 0.10 -0.08 -0.10 -0.18 -0.17 -0.01 -0.02 -0.02 + 43 1 -0.06 0.05 0.14 0.11 -0.17 -0.35 0.01 -0.02 -0.02 + 13 14 15 + A A A + Frequencies -- 119.6950 133.6794 143.2385 + Red. masses -- 2.2255 2.1322 2.3474 + Frc consts -- 0.0188 0.0224 0.0284 + IR Inten -- 0.9296 3.3468 3.8943 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 -0.04 -0.11 -0.01 0.01 0.04 -0.01 0.01 0.05 + 2 6 0.02 -0.04 -0.10 -0.01 0.02 0.04 -0.01 0.01 0.04 + 3 6 0.01 -0.01 -0.04 0.00 -0.00 0.01 0.00 -0.00 0.01 + 4 6 -0.01 0.01 0.02 0.01 -0.02 -0.03 0.01 -0.01 -0.02 + 5 6 0.01 -0.02 -0.06 0.00 -0.01 -0.02 0.00 -0.00 0.01 + 6 6 0.03 -0.04 -0.12 -0.01 0.00 0.02 -0.01 0.01 0.05 + 7 1 0.03 -0.04 -0.11 -0.01 0.03 0.06 -0.01 0.01 0.05 + 8 1 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 + 9 6 -0.06 0.08 0.19 0.03 -0.04 -0.09 0.02 -0.03 -0.08 + 10 1 -0.02 0.08 0.13 0.07 -0.09 -0.32 0.06 -0.06 -0.28 + 11 1 -0.18 -0.04 0.31 0.11 -0.21 0.06 0.09 -0.17 0.05 + 12 1 -0.02 0.24 0.29 -0.07 0.14 -0.04 -0.07 0.13 -0.04 + 13 1 0.01 -0.01 -0.04 0.01 -0.02 -0.04 0.00 -0.01 -0.00 + 14 1 0.04 -0.05 -0.14 -0.01 0.00 0.01 -0.01 0.01 0.05 + 15 53 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 + 16 35 -0.00 0.00 0.00 -0.03 0.04 -0.04 0.03 -0.05 0.05 + 17 28 -0.00 0.01 0.01 -0.00 0.02 -0.02 0.04 -0.03 0.00 + 18 7 -0.01 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.01 -0.02 + 19 6 -0.00 -0.00 0.00 0.04 -0.02 0.02 -0.04 0.03 -0.03 + 20 6 0.00 -0.01 -0.01 0.02 -0.04 0.04 -0.03 0.06 -0.04 + 21 6 0.00 -0.01 -0.01 -0.00 -0.05 0.03 -0.00 0.06 -0.03 + 22 6 -0.00 -0.00 -0.00 -0.02 -0.03 0.01 0.02 0.03 -0.02 + 23 6 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 + 24 6 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 + 25 6 -0.01 0.02 0.04 0.03 0.00 0.00 -0.04 -0.00 -0.02 + 26 6 -0.01 0.01 0.02 0.04 -0.02 0.04 -0.05 0.02 -0.04 + 27 6 0.01 -0.02 -0.02 0.02 -0.03 0.06 -0.04 0.05 -0.04 + 28 6 0.01 -0.02 -0.04 -0.00 -0.03 0.05 -0.02 0.06 -0.02 + 29 7 0.00 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.02 0.00 + 30 6 -0.00 -0.00 -0.01 0.08 -0.01 0.04 -0.10 0.01 -0.04 + 31 1 0.01 -0.01 -0.02 0.03 -0.05 0.06 -0.05 0.07 -0.04 + 32 1 0.01 -0.01 -0.02 -0.01 -0.07 0.05 0.01 0.08 -0.04 + 33 1 0.00 -0.00 -0.01 -0.04 -0.03 0.00 0.04 0.04 -0.01 + 34 1 -0.02 0.03 0.07 0.05 0.02 -0.02 -0.05 -0.03 -0.02 + 35 1 -0.01 0.01 0.04 0.07 -0.02 0.04 -0.08 0.02 -0.06 + 36 1 0.01 -0.02 -0.04 0.03 -0.04 0.08 -0.05 0.06 -0.06 + 37 6 0.00 -0.03 -0.04 -0.05 -0.05 0.11 -0.01 0.11 0.03 + 38 1 -0.03 -0.02 -0.04 0.11 0.04 0.07 -0.12 -0.03 -0.04 + 39 1 0.05 -0.01 -0.01 0.04 0.01 0.04 -0.08 0.00 -0.04 + 40 1 -0.02 0.01 0.03 0.11 -0.05 0.03 -0.13 0.05 -0.04 + 41 1 0.12 0.33 0.14 0.01 0.33 0.28 0.11 0.52 0.23 + 42 1 -0.28 -0.28 0.19 -0.34 -0.32 0.37 -0.27 -0.17 0.31 + 43 1 0.14 -0.15 -0.40 0.09 -0.20 -0.23 0.11 0.01 -0.36 + 16 17 18 + A A A + Frequencies -- 159.5007 187.8853 192.5778 + Red. masses -- 4.8234 5.3228 4.7381 + Frc consts -- 0.0723 0.1107 0.1035 + IR Inten -- 1.3994 1.8119 0.1518 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 0.01 0.02 -0.00 0.02 -0.01 -0.06 0.24 -0.11 + 2 6 -0.01 0.01 0.01 0.00 0.02 -0.01 0.04 0.22 -0.09 + 3 6 -0.01 0.01 0.01 0.00 0.01 0.00 0.08 0.11 -0.03 + 4 6 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 0.02 -0.01 + 5 6 -0.00 0.01 0.02 -0.01 0.01 0.00 -0.12 0.05 -0.04 + 6 6 -0.00 0.01 0.02 -0.01 0.01 -0.01 -0.14 0.18 -0.09 + 7 1 -0.01 0.00 0.01 0.01 0.02 -0.01 0.11 0.29 -0.11 + 8 1 -0.01 0.01 0.01 0.01 0.01 0.00 0.18 0.09 -0.01 + 9 6 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.06 -0.22 0.09 + 10 1 -0.00 0.01 -0.01 -0.02 -0.02 0.04 -0.11 -0.35 0.12 + 11 1 0.01 0.01 -0.02 0.01 0.01 0.00 0.15 -0.25 0.12 + 12 1 -0.01 -0.00 -0.02 0.02 -0.03 0.01 0.22 -0.27 0.13 + 13 1 -0.00 0.02 0.02 -0.02 0.01 0.01 -0.20 -0.02 -0.02 + 14 1 -0.00 0.01 0.04 -0.02 0.02 -0.01 -0.24 0.20 -0.11 + 15 53 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.05 0.02 + 16 35 0.01 -0.02 -0.00 0.05 -0.08 0.08 -0.00 0.00 -0.01 + 17 28 -0.04 0.06 0.10 -0.01 -0.02 -0.03 0.02 0.01 0.01 + 18 7 0.03 -0.04 -0.10 0.00 0.12 -0.06 -0.00 -0.01 0.00 + 19 6 -0.00 -0.00 -0.01 0.06 0.07 -0.02 -0.01 -0.01 -0.00 + 20 6 -0.08 0.08 0.16 0.03 -0.02 -0.01 -0.01 0.00 -0.01 + 21 6 -0.06 0.05 0.10 -0.05 -0.03 -0.01 -0.00 0.01 -0.00 + 22 6 0.04 -0.05 -0.12 -0.11 0.04 -0.04 0.00 0.00 0.01 + 23 6 0.06 -0.08 -0.16 -0.07 0.11 -0.07 0.00 -0.01 0.01 + 24 6 0.06 -0.08 -0.16 -0.06 0.11 -0.08 0.00 -0.01 0.00 + 25 6 0.03 -0.04 -0.09 0.02 0.10 -0.09 -0.00 -0.02 -0.01 + 26 6 -0.04 0.05 0.12 0.05 0.05 -0.01 -0.01 -0.01 0.00 + 27 6 -0.04 0.07 0.15 -0.01 0.00 0.04 -0.01 0.01 0.02 + 28 6 0.01 -0.01 -0.03 -0.09 -0.01 -0.00 -0.00 0.00 0.01 + 29 7 0.04 -0.05 -0.11 -0.11 0.06 -0.05 0.00 -0.00 0.01 + 30 6 0.04 -0.05 -0.10 0.22 0.13 0.04 -0.04 -0.01 -0.00 + 31 1 -0.14 0.16 0.31 0.08 -0.07 0.02 -0.01 0.00 -0.02 + 32 1 -0.10 0.11 0.21 -0.08 -0.09 0.00 0.00 0.01 -0.00 + 33 1 0.07 -0.09 -0.20 -0.18 0.04 -0.04 0.01 0.01 0.02 + 34 1 0.05 -0.07 -0.14 0.06 0.13 -0.14 0.00 -0.03 -0.03 + 35 1 -0.08 0.11 0.24 0.12 0.05 0.01 -0.01 -0.01 -0.00 + 36 1 -0.08 0.14 0.28 0.01 -0.04 0.10 -0.01 0.01 0.03 + 37 6 0.04 -0.04 -0.11 -0.17 -0.15 -0.02 0.00 -0.00 -0.00 + 38 1 0.11 0.07 -0.08 0.27 0.22 0.04 -0.04 -0.03 0.00 + 39 1 -0.07 -0.14 -0.07 0.24 0.22 0.02 -0.04 -0.01 -0.00 + 40 1 0.10 -0.11 -0.23 0.29 0.02 0.12 -0.05 0.01 -0.01 + 41 1 0.13 0.02 -0.06 -0.24 -0.20 -0.06 0.02 0.00 0.00 + 42 1 -0.09 -0.09 -0.10 -0.24 -0.13 -0.08 -0.02 -0.01 -0.00 + 43 1 0.09 -0.09 -0.24 -0.11 -0.25 0.06 0.01 -0.01 -0.02 + 19 20 21 + A A A + Frequencies -- 195.8610 208.2846 234.3953 + Red. masses -- 8.3576 2.8942 3.5585 + Frc consts -- 0.1889 0.0740 0.1152 + IR Inten -- 0.3200 0.0840 7.8514 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.03 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 + 2 6 -0.00 -0.03 0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.01 + 3 6 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 + 4 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 + 5 6 0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 + 6 6 0.02 -0.02 -0.00 0.01 -0.01 0.01 0.01 -0.01 -0.00 + 7 1 -0.01 -0.04 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 + 8 1 -0.03 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 + 9 6 -0.01 0.03 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.00 + 10 1 0.00 0.05 0.02 0.00 0.02 -0.00 -0.00 0.01 0.01 + 11 1 -0.02 0.06 -0.03 -0.00 0.02 -0.01 0.00 0.01 -0.01 + 12 1 -0.02 0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.00 -0.00 + 13 1 0.02 0.01 0.01 0.01 0.00 -0.00 0.01 0.00 -0.01 + 14 1 0.04 -0.03 -0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 + 15 53 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 + 16 35 0.02 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.00 + 17 28 0.24 0.17 0.00 -0.01 -0.00 0.01 0.02 -0.04 -0.03 + 18 7 -0.07 -0.04 0.01 0.02 -0.04 -0.04 -0.05 0.07 0.15 + 19 6 -0.10 -0.01 -0.03 0.03 -0.04 -0.06 -0.04 0.05 0.10 + 20 6 -0.09 0.01 -0.06 0.06 -0.08 -0.15 -0.03 0.05 0.09 + 21 6 -0.08 0.01 -0.05 0.00 0.01 0.02 0.04 -0.02 -0.06 + 22 6 -0.07 -0.01 -0.01 -0.05 0.07 0.16 0.05 -0.04 -0.08 + 23 6 -0.08 -0.04 0.00 0.00 -0.00 0.02 -0.02 0.03 0.08 + 24 6 -0.08 -0.03 -0.02 0.02 -0.02 -0.03 -0.02 0.03 0.07 + 25 6 -0.02 -0.04 -0.01 0.05 -0.08 -0.15 0.04 -0.05 -0.12 + 26 6 0.00 -0.08 0.04 -0.00 0.00 0.00 0.02 -0.03 -0.07 + 27 6 -0.02 -0.10 0.07 -0.04 0.07 0.14 -0.04 0.05 0.11 + 28 6 -0.07 -0.10 0.04 -0.00 0.03 0.05 -0.04 0.05 0.11 + 29 7 -0.09 -0.04 -0.01 0.01 0.01 0.02 -0.05 0.07 0.15 + 30 6 -0.20 -0.05 -0.07 -0.06 0.04 0.09 0.02 -0.06 -0.09 + 31 1 -0.09 0.00 -0.09 0.10 -0.12 -0.25 -0.03 0.06 0.09 + 32 1 -0.07 0.03 -0.06 -0.02 0.04 0.06 0.09 -0.07 -0.17 + 33 1 -0.04 0.01 0.01 -0.13 0.17 0.35 0.12 -0.11 -0.22 + 34 1 0.01 -0.00 -0.04 0.10 -0.15 -0.31 0.09 -0.14 -0.30 + 35 1 0.04 -0.08 0.05 -0.00 -0.01 -0.02 0.05 -0.08 -0.18 + 36 1 -0.02 -0.11 0.10 -0.07 0.12 0.25 -0.04 0.06 0.14 + 37 6 -0.15 -0.22 0.05 0.05 -0.03 -0.11 0.03 -0.05 -0.13 + 38 1 -0.26 -0.12 -0.09 -0.14 -0.12 0.13 0.08 0.09 -0.16 + 39 1 -0.18 -0.09 -0.06 0.02 0.19 0.05 -0.03 -0.26 -0.04 + 40 1 -0.27 0.04 -0.08 -0.15 0.13 0.25 0.09 -0.11 -0.26 + 41 1 -0.27 -0.37 -0.05 0.19 -0.01 -0.06 0.22 -0.09 -0.09 + 42 1 -0.10 -0.12 -0.07 -0.11 -0.04 -0.16 -0.18 -0.04 -0.25 + 43 1 -0.15 -0.26 0.26 0.10 -0.08 -0.26 0.11 -0.14 -0.30 + 22 23 24 + A A A + Frequencies -- 255.6447 264.0274 292.8869 + Red. masses -- 9.0908 5.2730 3.9416 + Frc consts -- 0.3500 0.2166 0.1992 + IR Inten -- 0.1125 0.0535 0.0801 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.10 -0.02 -0.00 0.01 -0.01 -0.03 -0.06 0.11 0.26 + 2 6 -0.21 -0.02 -0.02 0.00 -0.01 -0.02 -0.03 0.05 0.12 + 3 6 -0.23 -0.04 -0.03 -0.00 0.00 0.01 0.05 -0.07 -0.17 + 4 6 -0.29 -0.10 -0.04 -0.00 0.01 0.02 0.05 -0.08 -0.21 + 5 6 -0.22 -0.10 -0.00 -0.00 0.01 0.01 0.05 -0.07 -0.17 + 6 6 -0.19 -0.09 0.01 0.01 -0.01 -0.01 -0.02 0.04 0.10 + 7 1 -0.26 -0.07 -0.01 0.01 -0.01 -0.03 -0.04 0.08 0.19 + 8 1 -0.17 -0.05 -0.01 -0.00 0.01 0.01 0.07 -0.10 -0.25 + 9 6 -0.31 -0.11 -0.06 0.00 0.00 -0.00 -0.05 0.05 0.14 + 10 1 -0.31 -0.11 -0.06 0.00 -0.01 -0.02 -0.04 0.15 0.40 + 11 1 -0.30 -0.11 -0.05 0.03 -0.00 -0.00 -0.43 0.07 0.14 + 12 1 -0.32 -0.11 -0.06 -0.01 -0.00 -0.01 0.20 0.10 0.27 + 13 1 -0.18 -0.06 -0.01 -0.00 0.01 0.02 0.06 -0.10 -0.24 + 14 1 -0.28 -0.07 -0.00 0.01 -0.01 -0.01 -0.03 0.06 0.14 + 15 53 0.16 0.05 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 + 16 35 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 + 17 28 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.01 -0.01 + 18 7 0.00 -0.00 -0.00 0.12 -0.14 -0.26 0.00 -0.01 -0.02 + 19 6 0.00 0.00 -0.00 0.05 -0.06 -0.11 -0.00 -0.01 -0.01 + 20 6 0.00 0.00 0.00 -0.03 0.04 0.08 -0.01 -0.00 0.01 + 21 6 0.00 0.00 -0.00 -0.01 0.02 0.04 -0.01 -0.01 0.00 + 22 6 0.00 -0.00 -0.00 0.05 -0.05 -0.08 -0.01 -0.01 -0.01 + 23 6 0.00 -0.00 0.00 0.06 -0.07 -0.12 -0.00 -0.00 -0.01 + 24 6 -0.00 0.00 0.00 -0.04 0.06 0.13 -0.01 0.01 0.01 + 25 6 0.00 -0.00 -0.00 -0.03 0.05 0.09 0.00 0.00 0.00 + 26 6 -0.00 0.00 -0.00 0.01 -0.01 -0.04 0.01 -0.00 -0.00 + 27 6 -0.00 0.00 -0.00 0.03 -0.03 -0.09 0.01 -0.00 0.01 + 28 6 -0.00 0.00 0.00 -0.04 0.06 0.11 -0.00 0.00 0.01 + 29 7 -0.00 0.00 0.01 -0.09 0.14 0.27 -0.01 0.01 0.02 + 30 6 -0.00 -0.00 -0.00 -0.04 0.03 0.07 -0.00 -0.00 0.00 + 31 1 -0.00 0.00 0.00 -0.12 0.15 0.28 -0.01 0.00 0.02 + 32 1 0.00 0.00 -0.00 -0.06 0.09 0.16 -0.01 -0.00 0.01 + 33 1 0.01 -0.00 -0.00 0.03 -0.02 -0.02 -0.01 -0.01 -0.01 + 34 1 0.00 -0.00 -0.01 -0.02 0.03 0.03 0.01 0.00 -0.01 + 35 1 -0.00 -0.00 -0.01 0.05 -0.07 -0.17 0.02 -0.01 -0.01 + 36 1 0.00 0.00 -0.00 0.09 -0.13 -0.30 0.01 -0.01 -0.00 + 37 6 0.00 -0.00 -0.01 -0.01 -0.07 -0.09 0.01 -0.00 -0.01 + 38 1 -0.00 -0.00 0.00 -0.07 -0.10 0.19 -0.00 -0.01 0.01 + 39 1 -0.00 -0.00 0.00 -0.04 0.23 0.03 -0.00 0.01 0.00 + 40 1 -0.00 0.00 -0.00 -0.09 0.09 0.19 -0.00 0.00 0.01 + 41 1 0.01 0.00 -0.00 0.11 -0.15 -0.09 0.04 -0.02 -0.01 + 42 1 -0.01 -0.00 -0.01 -0.19 -0.02 -0.23 0.00 0.01 -0.03 + 43 1 0.01 -0.01 -0.02 0.06 -0.16 -0.16 0.01 0.00 -0.02 + 25 26 27 + A A A + Frequencies -- 306.5493 319.2261 351.1651 + Red. masses -- 9.4929 3.3334 6.7100 + Frc consts -- 0.5256 0.2001 0.4875 + IR Inten -- 8.8805 0.3255 3.2681 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 -0.02 0.00 -0.00 -0.01 -0.00 0.00 0.00 + 2 6 0.00 -0.00 -0.02 0.00 0.00 -0.01 -0.00 0.00 0.00 + 3 6 -0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 + 4 6 -0.01 0.01 0.02 -0.00 -0.00 0.01 -0.00 0.00 0.00 + 5 6 -0.01 0.01 0.02 -0.00 -0.00 0.01 0.00 0.00 0.00 + 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 7 1 0.01 -0.01 -0.03 0.01 0.00 -0.01 -0.00 0.00 0.00 + 8 1 -0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 + 9 6 0.00 -0.01 -0.02 0.00 -0.00 -0.01 -0.00 0.00 0.00 + 10 1 0.00 -0.02 -0.04 0.01 -0.00 -0.02 -0.00 0.00 0.00 + 11 1 0.05 -0.01 -0.02 0.01 -0.00 -0.01 -0.00 0.00 0.00 + 12 1 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 + 13 1 -0.01 0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 14 1 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 + 15 53 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 16 35 0.05 -0.08 0.07 0.00 -0.00 0.00 0.02 -0.03 0.03 + 17 28 -0.12 0.17 -0.17 0.02 0.03 -0.01 -0.08 0.12 -0.11 + 18 7 -0.08 -0.05 -0.00 -0.09 0.03 -0.06 0.05 -0.05 0.04 + 19 6 -0.06 -0.10 0.04 -0.08 0.03 -0.05 0.04 -0.01 0.02 + 20 6 -0.08 -0.14 0.05 -0.10 0.00 -0.04 0.09 0.12 -0.02 + 21 6 -0.07 -0.15 0.03 -0.09 0.01 -0.05 0.18 0.15 -0.01 + 22 6 -0.08 -0.11 0.01 -0.08 0.02 -0.05 0.20 0.09 0.04 + 23 6 -0.04 -0.01 0.01 -0.07 0.02 -0.04 0.09 -0.05 0.07 + 24 6 0.02 0.06 0.02 -0.01 -0.07 0.05 0.02 -0.11 0.06 + 25 6 0.13 0.07 0.03 -0.00 -0.09 0.05 -0.15 -0.16 0.01 + 26 6 0.17 0.03 0.02 -0.01 -0.09 0.03 -0.20 -0.11 -0.03 + 27 6 0.17 0.04 0.03 -0.02 -0.09 0.03 -0.15 -0.03 -0.01 + 28 6 0.10 0.05 0.04 0.01 -0.07 0.06 -0.01 -0.03 0.02 + 29 7 0.06 0.10 0.03 -0.01 -0.08 0.08 0.02 -0.07 0.03 + 30 6 -0.17 -0.15 0.00 0.16 0.11 0.01 0.11 0.02 0.04 + 31 1 -0.07 -0.15 0.07 -0.09 -0.00 -0.03 0.03 0.19 -0.07 + 32 1 -0.06 -0.17 0.02 -0.09 0.02 -0.05 0.20 0.19 -0.03 + 33 1 -0.14 -0.12 -0.01 -0.10 0.02 -0.05 0.30 0.10 0.07 + 34 1 0.17 0.12 -0.01 -0.01 -0.11 0.04 -0.20 -0.25 0.03 + 35 1 0.19 0.02 -0.01 0.00 -0.11 0.00 -0.25 -0.12 -0.06 + 36 1 0.18 0.01 0.02 -0.02 -0.09 0.01 -0.20 0.06 -0.05 + 37 6 0.15 0.07 -0.00 0.18 0.11 -0.01 -0.06 -0.10 0.03 + 38 1 -0.21 -0.24 0.02 0.23 0.27 -0.02 0.15 0.08 0.03 + 39 1 -0.20 -0.23 0.03 0.22 0.24 -0.03 0.14 0.06 0.03 + 40 1 -0.23 -0.05 -0.08 0.28 -0.07 0.15 0.16 -0.06 0.09 + 41 1 0.25 0.09 0.04 0.40 0.13 0.06 -0.14 -0.12 -0.00 + 42 1 0.13 0.05 0.01 0.27 0.12 0.01 -0.13 -0.11 0.01 + 43 1 0.15 0.09 -0.10 0.07 0.29 -0.18 -0.01 -0.19 0.08 + 28 29 30 + A A A + Frequencies -- 361.9313 416.3799 431.3116 + Red. masses -- 2.6338 2.9325 3.4008 + Frc consts -- 0.2033 0.2995 0.3727 + IR Inten -- 0.0343 0.1018 1.2125 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.02 0.10 -0.05 0.00 -0.01 0.00 0.00 -0.00 -0.00 + 2 6 0.07 0.09 -0.00 -0.05 0.07 0.19 -0.00 0.00 0.01 + 3 6 0.11 -0.09 0.05 0.04 -0.07 -0.19 0.00 -0.00 -0.01 + 4 6 0.04 -0.14 0.07 -0.00 0.01 -0.00 -0.00 0.00 0.00 + 5 6 -0.04 -0.13 0.05 -0.05 0.09 0.19 -0.00 0.00 0.01 + 6 6 -0.09 0.02 -0.05 0.05 -0.08 -0.19 0.00 -0.00 -0.01 + 7 1 0.16 0.18 -0.01 -0.11 0.15 0.41 -0.00 0.00 0.01 + 8 1 0.24 -0.12 0.08 0.09 -0.16 -0.41 0.00 -0.01 -0.02 + 9 6 -0.05 0.18 -0.08 0.00 -0.01 0.00 0.00 -0.00 -0.00 + 10 1 0.26 0.42 -0.12 -0.01 -0.03 -0.00 -0.00 -0.01 -0.00 + 11 1 -0.20 0.26 -0.15 0.03 -0.01 0.00 0.01 -0.00 0.00 + 12 1 -0.34 0.25 -0.17 0.01 -0.02 0.00 0.00 -0.00 -0.00 + 13 1 -0.13 -0.22 0.07 -0.09 0.18 0.41 -0.00 0.01 0.01 + 14 1 -0.21 0.04 -0.10 0.12 -0.17 -0.40 0.01 -0.01 -0.02 + 15 53 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 16 35 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 17 28 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 + 18 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.11 0.08 0.00 + 19 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.17 0.05 0.03 + 20 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.17 0.02 0.06 + 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.01 0.04 + 22 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.04 + 23 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.06 -0.04 + 24 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.04 -0.03 + 25 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.03 -0.02 + 26 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 0.02 + 27 6 -0.00 0.00 0.00 0.00 0.01 0.00 -0.08 -0.15 0.04 + 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.11 -0.13 0.03 + 29 7 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.12 -0.07 -0.00 + 30 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.10 -0.02 -0.03 + 31 1 0.00 0.00 0.00 -0.01 0.00 -0.00 0.21 -0.02 0.11 + 32 1 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.10 0.10 + 33 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.02 -0.06 + 34 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.06 -0.03 + 35 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.11 -0.05 0.05 + 36 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.05 -0.21 0.08 + 37 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.06 0.09 -0.02 + 38 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.20 -0.24 0.04 + 39 1 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.20 -0.16 0.01 + 40 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.26 0.22 -0.20 + 41 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.29 0.10 0.06 + 42 1 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.22 0.11 0.01 + 43 1 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.10 0.33 -0.19 + 31 32 33 + A A A + Frequencies -- 456.4989 460.2777 495.5830 + Red. masses -- 3.6837 3.6540 3.6389 + Frc consts -- 0.4523 0.4561 0.5266 + IR Inten -- 1.2679 0.8263 1.0066 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 + 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 + 5 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 7 1 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 + 8 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 + 9 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 10 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 11 1 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.00 + 12 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 + 13 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 + 14 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 + 15 53 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 16 35 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 17 28 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.00 + 18 7 -0.08 0.11 0.19 -0.01 0.02 0.02 0.07 0.11 -0.05 + 19 6 0.04 -0.04 -0.09 -0.02 0.04 0.06 0.08 0.13 0.00 + 20 6 0.06 -0.08 -0.15 0.01 -0.01 -0.01 0.04 -0.04 0.05 + 21 6 -0.10 0.11 0.23 0.01 -0.01 -0.02 -0.08 -0.11 -0.01 + 22 6 0.05 -0.07 -0.15 -0.02 0.02 0.03 -0.13 -0.02 -0.01 + 23 6 0.04 -0.04 -0.09 0.01 -0.01 -0.03 -0.02 0.08 -0.05 + 24 6 0.03 -0.03 -0.03 0.03 -0.04 -0.09 0.07 -0.05 0.04 + 25 6 -0.01 -0.00 0.03 0.04 -0.08 -0.15 -0.08 -0.09 0.04 + 26 6 -0.01 0.00 -0.00 -0.08 0.10 0.24 -0.12 -0.05 -0.03 + 27 6 0.01 0.00 -0.03 0.04 -0.07 -0.16 -0.03 0.07 -0.03 + 28 6 -0.00 0.04 0.06 0.03 -0.04 -0.09 0.14 0.05 0.04 + 29 7 0.01 0.02 0.05 -0.06 0.10 0.21 0.13 0.01 0.03 + 30 6 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.07 0.11 -0.09 + 31 1 0.11 -0.14 -0.24 0.04 -0.04 -0.07 0.14 -0.15 0.15 + 32 1 -0.26 0.28 0.58 0.02 -0.03 -0.05 -0.10 -0.21 -0.02 + 33 1 0.10 -0.13 -0.27 -0.04 0.04 0.08 -0.26 -0.04 -0.03 + 34 1 -0.04 -0.00 0.08 0.08 -0.14 -0.27 -0.15 -0.20 0.07 + 35 1 -0.03 -0.00 -0.01 -0.20 0.27 0.61 -0.19 -0.07 -0.09 + 36 1 0.02 -0.02 -0.11 0.07 -0.11 -0.26 -0.09 0.20 -0.12 + 37 6 -0.00 -0.02 -0.00 0.01 0.00 0.01 0.08 -0.12 0.07 + 38 1 -0.03 -0.08 0.10 0.01 0.05 -0.07 -0.14 -0.01 -0.08 + 39 1 -0.02 0.15 -0.02 0.01 -0.10 0.01 -0.14 -0.03 -0.05 + 40 1 -0.04 0.05 0.08 0.02 -0.01 -0.06 -0.17 0.26 -0.24 + 41 1 0.03 -0.06 -0.01 -0.11 0.07 0.01 -0.06 -0.14 0.02 + 42 1 -0.08 0.00 -0.07 0.11 -0.04 0.12 -0.06 -0.13 0.03 + 43 1 0.04 -0.07 -0.02 -0.03 0.04 0.09 0.19 -0.29 0.17 + 34 35 36 + A A A + Frequencies -- 496.1627 537.3595 580.6742 + Red. masses -- 2.7030 3.4731 5.0810 + Frc consts -- 0.3921 0.5909 1.0094 + IR Inten -- 27.1155 1.0408 1.5507 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.06 0.09 0.23 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 2 6 0.01 -0.04 -0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 + 3 6 0.01 -0.03 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 4 6 -0.06 0.09 0.23 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 5 6 0.01 -0.02 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 6 6 0.01 -0.03 -0.09 0.00 0.00 0.00 -0.00 -0.00 0.00 + 7 1 0.09 -0.16 -0.39 -0.00 0.00 0.00 0.00 -0.00 0.00 + 8 1 0.08 -0.16 -0.37 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 9 6 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 10 1 -0.01 -0.06 -0.13 -0.00 0.00 0.00 0.00 0.00 -0.00 + 11 1 0.30 0.04 -0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 + 12 1 -0.16 -0.10 -0.13 0.00 -0.00 0.00 0.00 0.00 0.00 + 13 1 0.07 -0.14 -0.36 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 14 1 0.09 -0.14 -0.37 -0.00 0.00 0.00 -0.00 0.00 0.00 + 15 53 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 16 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 17 28 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 + 18 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.09 0.00 -0.04 + 19 6 -0.00 0.00 0.00 -0.08 0.08 0.20 -0.04 -0.11 0.06 + 20 6 0.00 -0.00 -0.00 0.03 -0.01 -0.05 0.02 0.02 -0.02 + 21 6 -0.00 -0.00 -0.00 0.02 -0.00 -0.03 0.05 0.07 -0.01 + 22 6 -0.00 0.00 0.00 -0.04 0.07 0.08 -0.01 0.13 -0.07 + 23 6 0.00 -0.00 -0.00 0.06 -0.08 -0.18 -0.04 0.04 -0.06 + 24 6 0.00 -0.00 -0.00 0.06 -0.09 -0.17 -0.05 0.12 -0.07 + 25 6 -0.00 -0.00 -0.00 -0.01 0.03 0.11 -0.18 0.15 -0.11 + 26 6 -0.00 0.00 0.00 0.02 -0.01 -0.03 -0.09 -0.03 -0.03 + 27 6 0.00 -0.00 -0.00 0.02 -0.02 -0.05 -0.06 -0.04 0.01 + 28 6 0.00 -0.00 -0.00 -0.08 0.09 0.19 0.14 -0.05 0.07 + 29 7 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 0.14 -0.06 + 30 6 0.00 0.00 -0.00 0.00 -0.03 0.02 0.03 -0.19 0.12 + 31 1 0.00 -0.00 -0.00 0.10 -0.09 -0.22 -0.07 0.11 -0.13 + 32 1 -0.00 -0.00 -0.00 0.04 -0.05 -0.09 0.02 0.01 0.02 + 33 1 -0.00 0.00 0.00 -0.10 0.14 0.23 -0.05 0.14 -0.06 + 34 1 -0.00 -0.00 -0.00 -0.06 0.10 0.27 -0.15 0.20 -0.13 + 35 1 -0.00 0.00 0.01 0.03 -0.04 -0.09 0.06 -0.03 -0.01 + 36 1 0.00 -0.00 -0.01 0.08 -0.13 -0.21 -0.13 0.12 -0.09 + 37 6 -0.00 -0.00 0.00 -0.03 0.02 -0.02 0.24 -0.15 0.13 + 38 1 -0.00 0.00 -0.00 0.03 0.15 -0.21 0.04 -0.16 0.09 + 39 1 0.00 -0.00 0.00 0.06 -0.34 0.07 0.04 -0.21 0.12 + 40 1 -0.00 0.00 -0.00 0.07 -0.08 -0.14 0.05 -0.23 0.12 + 41 1 -0.00 -0.00 0.00 0.20 -0.14 -0.01 0.27 -0.14 0.14 + 42 1 0.00 -0.00 0.00 -0.25 0.11 -0.25 0.25 -0.14 0.13 + 43 1 0.00 -0.00 0.01 0.04 -0.06 -0.17 0.24 -0.13 0.12 + 37 38 39 + A A A + Frequencies -- 581.1361 593.3564 642.7465 + Red. masses -- 5.2648 5.3607 3.7999 + Frc consts -- 1.0476 1.1120 0.9249 + IR Inten -- 6.3017 3.0358 0.0691 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 -0.27 -0.09 -0.05 -0.01 0.04 -0.02 + 2 6 0.00 0.00 -0.00 -0.13 -0.15 0.04 -0.13 0.04 -0.05 + 3 6 0.00 0.00 0.00 -0.08 -0.18 0.04 -0.08 -0.10 0.02 + 4 6 -0.00 -0.00 -0.00 0.17 0.04 0.01 0.01 -0.04 0.02 + 5 6 0.00 -0.00 0.00 -0.14 0.08 -0.07 0.13 -0.04 0.05 + 6 6 0.00 -0.00 0.00 -0.18 0.07 -0.06 0.09 0.11 -0.02 + 7 1 0.00 0.00 -0.00 -0.03 -0.03 0.06 -0.09 0.08 -0.05 + 8 1 0.00 0.00 0.00 -0.31 -0.13 -0.02 -0.03 -0.11 0.03 + 9 6 -0.00 -0.00 -0.00 0.32 0.12 0.05 0.00 -0.02 0.01 + 10 1 -0.00 -0.00 -0.00 0.32 0.12 0.06 -0.02 -0.04 0.01 + 11 1 -0.01 -0.00 -0.00 0.32 0.12 0.05 0.02 -0.03 0.02 + 12 1 -0.00 -0.00 -0.00 0.34 0.12 0.06 0.03 -0.03 0.01 + 13 1 0.00 0.00 -0.00 -0.32 -0.09 -0.04 0.09 -0.08 0.05 + 14 1 0.00 0.00 0.00 -0.07 0.05 0.00 0.03 0.12 -0.04 + 15 53 -0.00 -0.00 -0.00 0.03 0.01 0.00 -0.00 0.00 -0.00 + 16 35 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 + 17 28 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 18 7 -0.11 0.08 -0.09 -0.00 0.00 -0.00 -0.00 0.01 0.06 + 19 6 0.06 -0.12 0.04 0.00 -0.00 -0.00 0.08 -0.09 -0.16 + 20 6 0.11 0.04 0.04 0.00 -0.00 0.00 -0.02 0.06 0.08 + 21 6 0.04 0.05 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.06 + 22 6 -0.10 0.23 -0.17 -0.00 0.00 -0.00 -0.03 0.02 0.03 + 23 6 -0.14 0.12 -0.07 0.00 0.00 -0.00 -0.07 0.05 0.13 + 24 6 0.02 -0.11 0.09 0.00 -0.00 0.00 0.02 -0.06 -0.15 + 25 6 0.12 -0.16 0.09 0.00 -0.00 0.00 -0.01 -0.02 -0.04 + 26 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.06 + 27 6 0.06 0.09 -0.02 -0.00 0.00 -0.00 0.05 -0.04 -0.09 + 28 6 -0.01 0.06 -0.07 -0.00 0.00 -0.00 -0.04 0.09 0.17 + 29 7 0.04 -0.09 0.06 0.00 -0.00 0.00 0.01 0.01 -0.06 + 30 6 0.02 -0.22 0.12 -0.00 -0.00 0.00 0.01 -0.01 -0.02 + 31 1 0.02 0.14 0.00 0.00 -0.00 -0.00 -0.06 0.11 0.18 + 32 1 -0.05 -0.15 0.04 -0.00 -0.00 -0.00 0.05 -0.09 -0.20 + 33 1 -0.19 0.21 -0.22 -0.00 0.00 -0.00 0.09 -0.08 -0.16 + 34 1 0.09 -0.23 0.08 0.00 -0.01 0.00 -0.05 0.11 0.17 + 35 1 -0.15 0.01 -0.04 -0.00 0.00 0.00 -0.07 0.06 0.21 + 36 1 0.07 0.06 0.03 0.00 -0.00 -0.00 0.07 -0.06 -0.20 + 37 6 -0.11 0.05 -0.05 -0.00 0.00 -0.00 0.00 0.01 0.03 + 38 1 -0.03 -0.34 0.19 -0.00 -0.00 0.00 -0.00 -0.18 0.21 + 39 1 -0.04 -0.23 0.13 -0.00 -0.00 0.00 -0.05 0.29 -0.07 + 40 1 -0.06 -0.12 0.08 -0.00 -0.00 -0.00 -0.05 0.04 0.14 + 41 1 -0.24 0.07 -0.09 -0.01 -0.00 -0.00 0.23 -0.16 0.02 + 42 1 -0.15 0.03 -0.03 -0.00 0.00 -0.01 -0.20 0.10 -0.21 + 43 1 -0.06 -0.03 0.03 -0.00 0.00 0.00 0.08 -0.08 -0.11 + 40 41 42 + A A A + Frequencies -- 643.6198 651.9160 718.2980 + Red. masses -- 5.2319 7.2124 3.3744 + Frc consts -- 1.2769 1.8060 1.0258 + IR Inten -- 0.0483 0.0339 0.1251 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 0.08 -0.04 0.00 -0.00 0.00 -0.06 0.09 0.21 + 2 6 -0.23 0.08 -0.09 0.01 -0.00 0.00 0.03 -0.07 -0.15 + 3 6 -0.16 -0.20 0.04 0.00 0.01 -0.00 -0.04 0.06 0.15 + 4 6 0.02 -0.07 0.04 -0.00 0.00 -0.00 0.06 -0.08 -0.20 + 5 6 0.24 -0.08 0.09 -0.00 0.00 -0.00 -0.04 0.06 0.15 + 6 6 0.16 0.21 -0.04 -0.00 -0.00 0.00 0.03 -0.05 -0.15 + 7 1 -0.17 0.15 -0.10 0.00 -0.00 0.00 0.09 -0.14 -0.34 + 8 1 -0.07 -0.21 0.06 0.00 0.01 0.00 -0.10 0.15 0.37 + 9 6 0.00 -0.04 0.02 -0.00 0.00 -0.00 0.01 -0.01 -0.04 + 10 1 -0.04 -0.08 0.03 -0.00 0.00 -0.00 0.04 0.05 0.11 + 11 1 0.03 -0.06 0.03 -0.00 -0.00 0.00 -0.30 -0.07 0.03 + 12 1 0.05 -0.06 0.03 -0.00 -0.00 -0.00 0.19 0.11 0.11 + 13 1 0.17 -0.14 0.09 -0.00 0.00 -0.00 -0.09 0.14 0.36 + 14 1 0.06 0.22 -0.08 -0.00 -0.00 -0.00 0.09 -0.13 -0.35 + 15 53 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 16 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 17 28 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 + 18 7 0.00 -0.01 -0.05 -0.17 0.10 -0.10 0.00 -0.00 -0.00 + 19 6 -0.06 0.06 0.11 -0.08 -0.05 -0.08 -0.00 0.00 0.00 + 20 6 0.01 -0.05 -0.06 -0.15 -0.18 0.07 -0.00 -0.00 -0.00 + 21 6 0.00 0.00 0.05 0.22 -0.13 0.13 0.00 0.00 0.00 + 22 6 0.02 -0.01 -0.02 0.10 0.04 0.04 0.00 0.00 0.00 + 23 6 0.05 -0.03 -0.10 0.12 0.18 0.01 0.00 0.00 0.00 + 24 6 -0.01 0.05 0.11 0.22 0.04 -0.01 0.00 -0.00 -0.00 + 25 6 0.00 0.02 0.03 0.07 0.09 -0.03 -0.00 -0.00 0.00 + 26 6 0.01 0.01 -0.05 -0.04 0.26 -0.11 0.00 -0.00 -0.00 + 27 6 -0.04 0.03 0.06 -0.22 -0.07 -0.08 0.00 -0.00 -0.00 + 28 6 0.03 -0.06 -0.12 -0.07 -0.06 0.08 -0.00 0.00 0.00 + 29 7 -0.01 -0.01 0.05 0.03 -0.20 0.08 0.00 0.00 -0.00 + 30 6 -0.01 0.01 0.01 -0.03 0.01 -0.03 0.00 0.00 0.00 + 31 1 0.04 -0.08 -0.14 -0.25 -0.07 0.02 0.00 -0.00 -0.01 + 32 1 -0.04 0.07 0.15 0.30 -0.04 0.05 0.00 -0.00 -0.00 + 33 1 -0.07 0.05 0.11 -0.17 -0.06 -0.10 0.00 -0.00 -0.01 + 34 1 0.04 -0.08 -0.13 -0.12 -0.14 0.09 -0.00 0.00 0.00 + 35 1 0.05 -0.04 -0.16 0.08 0.29 -0.03 -0.00 -0.00 0.00 + 36 1 -0.06 0.04 0.15 -0.16 -0.20 -0.05 -0.00 0.00 0.01 + 37 6 -0.00 -0.01 -0.02 0.00 -0.04 0.03 -0.00 0.00 -0.00 + 38 1 0.00 0.13 -0.16 -0.04 -0.04 0.04 -0.00 -0.00 0.00 + 39 1 0.04 -0.21 0.05 -0.06 0.11 -0.05 0.00 -0.00 0.00 + 40 1 0.03 -0.03 -0.10 -0.05 0.02 0.02 -0.00 0.00 0.00 + 41 1 -0.16 0.12 -0.01 0.07 -0.10 0.03 0.00 0.00 -0.00 + 42 1 0.15 -0.08 0.16 -0.06 -0.01 -0.04 -0.00 0.00 -0.00 + 43 1 -0.06 0.05 0.08 0.02 -0.06 -0.01 -0.00 0.00 -0.00 + 43 44 45 + A A A + Frequencies -- 721.7471 752.7126 758.2251 + Red. masses -- 6.6747 1.4923 3.6038 + Frc consts -- 2.0486 0.4982 1.2207 + IR Inten -- 0.2781 0.3134 0.4194 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 + 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 + 6 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 7 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 + 8 1 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 + 9 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 10 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 12 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 13 1 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 + 14 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 + 15 53 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 16 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 17 28 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 18 7 0.14 -0.07 0.10 -0.03 0.04 0.08 -0.06 0.07 0.13 + 19 6 0.07 -0.01 0.02 0.02 -0.02 -0.04 0.04 -0.06 -0.11 + 20 6 0.05 0.17 -0.06 -0.01 0.01 0.01 -0.03 0.04 0.08 + 21 6 -0.30 0.10 -0.18 0.03 -0.04 -0.08 0.05 -0.05 -0.09 + 22 6 -0.12 -0.09 0.00 0.00 -0.00 -0.00 -0.03 0.04 0.09 + 23 6 -0.03 -0.07 0.03 0.03 -0.04 -0.07 0.05 -0.07 -0.13 + 24 6 0.08 -0.01 0.02 -0.02 0.03 0.05 0.05 -0.07 -0.16 + 25 6 0.12 0.08 0.01 -0.01 0.01 0.01 -0.03 0.04 0.08 + 26 6 0.01 0.33 -0.15 -0.02 0.03 0.07 0.04 -0.06 -0.12 + 27 6 -0.17 0.02 -0.05 0.00 -0.00 -0.00 -0.02 0.04 0.09 + 28 6 -0.02 -0.06 0.02 -0.01 0.01 0.02 0.04 -0.06 -0.13 + 29 7 0.01 -0.16 0.09 0.02 -0.03 -0.06 -0.05 0.08 0.16 + 30 6 0.04 -0.11 0.07 0.00 -0.00 -0.01 0.01 -0.01 -0.03 + 31 1 0.14 0.06 0.04 -0.15 0.18 0.34 -0.10 0.12 0.23 + 32 1 -0.32 0.06 -0.17 -0.10 0.12 0.24 0.04 -0.03 -0.06 + 33 1 0.11 -0.03 0.07 -0.19 0.22 0.45 -0.09 0.12 0.24 + 34 1 -0.02 -0.12 0.06 0.13 -0.18 -0.41 -0.13 0.19 0.41 + 35 1 0.07 0.33 -0.14 0.07 -0.11 -0.24 -0.01 0.01 0.03 + 36 1 -0.10 -0.12 0.02 0.09 -0.14 -0.31 -0.11 0.17 0.37 + 37 6 0.09 -0.09 0.06 -0.00 0.00 0.00 0.01 -0.01 -0.04 + 38 1 0.04 -0.12 0.09 0.00 -0.02 0.02 0.01 -0.13 0.15 + 39 1 0.04 -0.10 0.08 -0.01 0.03 -0.01 -0.05 0.22 -0.07 + 40 1 0.05 -0.12 0.09 0.00 -0.00 -0.00 -0.03 0.03 0.08 + 41 1 0.08 -0.09 0.06 0.00 -0.00 0.00 -0.16 0.13 -0.03 + 42 1 0.10 -0.10 0.08 -0.01 0.00 -0.00 0.16 -0.09 0.15 + 43 1 0.10 -0.10 0.08 -0.00 0.00 0.01 -0.05 0.05 0.06 + 46 47 48 + A A A + Frequencies -- 790.7710 815.7834 821.5399 + Red. masses -- 1.2513 2.4237 1.8005 + Frc consts -- 0.4610 0.9503 0.7160 + IR Inten -- 71.5903 15.0466 25.0806 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 -0.09 -0.06 -0.07 -0.08 0.00 0.05 + 2 6 0.00 -0.00 -0.00 0.08 -0.08 0.13 0.08 -0.10 -0.03 + 3 6 0.00 -0.00 -0.00 0.04 -0.05 0.10 0.06 -0.08 -0.04 + 4 6 -0.00 0.00 0.00 0.03 -0.00 -0.03 -0.00 0.02 0.05 + 5 6 -0.00 -0.00 0.00 -0.00 0.12 0.00 0.02 0.05 -0.07 + 6 6 -0.00 -0.00 0.00 0.02 0.16 -0.00 0.03 0.08 -0.07 + 7 1 -0.01 0.01 0.02 0.31 -0.14 -0.33 0.04 0.20 0.49 + 8 1 -0.00 0.01 0.02 0.09 -0.24 -0.38 -0.13 0.15 0.50 + 9 6 0.00 0.00 0.00 -0.13 -0.06 -0.04 -0.10 -0.03 0.01 + 10 1 0.00 -0.00 -0.00 -0.13 -0.02 0.07 -0.12 -0.08 -0.11 + 11 1 0.01 0.00 -0.00 -0.36 -0.09 -0.01 0.09 0.01 -0.04 + 12 1 0.00 -0.00 -0.00 -0.07 0.03 0.04 -0.24 -0.11 -0.09 + 13 1 0.00 -0.00 -0.00 0.03 -0.05 -0.33 -0.08 0.17 0.28 + 14 1 0.00 -0.00 -0.00 0.28 0.01 -0.28 0.05 0.19 0.28 + 15 53 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 + 16 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 17 28 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 18 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 + 19 6 -0.01 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 20 6 0.02 -0.02 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 21 6 0.01 -0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 22 6 0.02 -0.02 -0.05 0.00 0.00 -0.00 -0.00 0.00 0.00 + 23 6 -0.01 0.02 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 24 6 -0.01 0.02 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 + 25 6 0.02 -0.02 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 26 6 0.01 -0.02 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 27 6 0.01 -0.02 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 28 6 -0.01 0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 + 29 7 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 30 6 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 + 31 1 -0.13 0.15 0.31 -0.00 0.00 0.01 0.00 -0.01 -0.01 + 32 1 -0.16 0.18 0.36 -0.00 0.00 0.01 0.00 -0.00 -0.01 + 33 1 -0.13 0.15 0.31 -0.00 0.00 0.00 -0.00 0.00 0.00 + 34 1 -0.10 0.14 0.33 -0.00 0.00 0.01 0.00 -0.00 -0.00 + 35 1 -0.12 0.17 0.38 -0.01 0.01 0.01 0.00 -0.00 -0.00 + 36 1 -0.10 0.15 0.33 -0.00 0.01 0.02 0.00 -0.01 -0.01 + 37 6 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 38 1 -0.00 0.07 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 39 1 0.03 -0.11 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 40 1 0.03 -0.03 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 41 1 0.08 -0.07 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 + 42 1 -0.08 0.05 -0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 43 1 0.03 -0.03 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 49 50 51 + A A A + Frequencies -- 843.1205 846.2440 849.5842 + Red. masses -- 2.7428 4.2090 1.2519 + Frc consts -- 1.1488 1.7759 0.5324 + IR Inten -- 0.0646 0.6297 5.4481 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 + 2 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.02 0.06 + 3 6 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.02 0.05 + 4 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 5 6 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.02 -0.02 -0.07 + 6 6 -0.00 0.00 0.01 -0.00 0.00 0.01 0.02 -0.03 -0.08 + 7 1 -0.01 0.01 0.03 -0.01 0.01 0.03 0.10 -0.15 -0.37 + 8 1 -0.01 0.02 0.03 -0.00 0.01 0.02 0.08 -0.14 -0.34 + 9 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 + 10 1 0.00 0.00 0.01 -0.00 0.00 0.01 0.01 -0.00 -0.03 + 11 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.04 0.02 -0.01 + 12 1 0.01 0.00 0.01 0.01 0.00 0.00 -0.05 -0.02 -0.02 + 13 1 0.02 -0.03 -0.07 0.01 -0.02 -0.04 -0.10 0.21 0.50 + 14 1 0.01 -0.03 -0.07 0.01 -0.02 -0.05 -0.14 0.21 0.53 + 15 53 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 16 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 17 28 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 + 18 7 -0.01 0.06 0.05 0.06 0.08 -0.05 0.00 0.01 0.00 + 19 6 0.02 -0.01 -0.04 0.01 0.04 -0.00 0.00 0.00 -0.00 + 20 6 -0.07 0.04 0.06 -0.10 -0.02 -0.09 -0.01 0.00 0.00 + 21 6 -0.06 0.02 -0.01 -0.14 0.02 -0.08 -0.01 0.00 -0.00 + 22 6 -0.02 -0.00 0.07 0.02 -0.10 0.02 -0.00 -0.00 0.00 + 23 6 0.12 -0.05 -0.17 0.09 0.17 0.09 0.01 0.00 -0.01 + 24 6 -0.00 0.11 0.18 0.19 0.04 -0.09 0.01 0.01 0.01 + 25 6 -0.01 -0.01 -0.07 -0.08 0.05 -0.01 -0.00 0.00 -0.01 + 26 6 -0.00 -0.06 0.01 -0.03 -0.15 0.07 -0.00 -0.01 0.00 + 27 6 0.01 -0.08 -0.07 -0.05 -0.09 0.08 -0.00 -0.01 -0.00 + 28 6 0.00 0.01 0.03 0.04 -0.01 -0.01 0.00 0.00 0.00 + 29 7 0.06 -0.02 -0.05 0.09 0.03 0.06 0.01 -0.00 0.00 + 30 6 0.03 -0.06 0.01 0.03 -0.13 0.11 0.00 -0.01 0.00 + 31 1 0.12 -0.19 -0.34 -0.16 0.04 0.18 -0.00 -0.01 -0.01 + 32 1 0.12 -0.09 -0.38 -0.13 0.31 0.04 -0.00 0.01 -0.01 + 33 1 -0.01 -0.04 0.00 -0.04 -0.10 0.02 -0.01 -0.00 0.00 + 34 1 -0.04 -0.00 -0.02 -0.10 -0.01 -0.04 -0.01 0.00 0.00 + 35 1 -0.04 0.10 0.39 0.24 -0.24 -0.08 0.00 0.00 0.03 + 36 1 -0.13 0.15 0.37 -0.02 -0.14 -0.20 -0.01 0.01 0.03 + 37 6 -0.05 0.05 0.00 -0.11 0.09 -0.09 -0.01 0.01 -0.00 + 38 1 0.01 -0.19 0.15 -0.02 -0.20 0.06 0.00 -0.01 0.01 + 39 1 -0.05 0.06 -0.00 0.00 -0.30 0.15 -0.00 -0.00 0.00 + 40 1 -0.03 0.00 0.08 0.01 -0.10 0.01 -0.00 -0.00 0.00 + 41 1 0.02 -0.06 -0.02 -0.30 0.14 -0.13 -0.01 -0.00 -0.01 + 42 1 -0.18 0.10 -0.14 -0.16 0.04 -0.03 -0.02 0.01 -0.01 + 43 1 0.00 -0.02 -0.08 -0.10 0.05 0.00 -0.00 -0.00 -0.01 + 52 53 54 + A A A + Frequencies -- 918.1499 919.7784 941.6404 + Red. masses -- 1.5206 1.3308 2.4179 + Frc consts -- 0.7552 0.6633 1.2632 + IR Inten -- 0.1276 0.6196 0.7287 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 5 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 + 6 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 7 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 8 1 0.01 -0.00 -0.01 0.01 -0.01 -0.02 -0.00 0.00 0.01 + 9 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 + 11 1 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 + 12 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 + 13 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 + 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 + 15 53 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 16 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 17 28 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 18 7 -0.01 0.01 0.01 0.00 -0.00 -0.01 -0.02 -0.09 0.04 + 19 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.03 -0.06 0.02 + 20 6 0.02 -0.02 -0.04 -0.03 0.04 0.07 0.12 0.03 0.03 + 21 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.02 0.01 + 22 6 -0.03 0.04 0.07 0.04 -0.05 -0.09 -0.06 0.07 -0.06 + 23 6 0.02 -0.03 -0.06 -0.01 0.01 0.03 -0.04 -0.06 0.02 + 24 6 -0.02 0.03 0.07 0.00 -0.00 -0.00 0.07 0.01 0.02 + 25 6 0.03 -0.05 -0.11 0.02 -0.02 -0.05 -0.04 0.09 -0.05 + 26 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.02 -0.02 0.01 + 27 6 -0.02 0.03 0.08 -0.02 0.02 0.05 -0.07 -0.10 0.02 + 28 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.07 0.00 0.01 + 29 7 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.09 -0.02 0.04 + 30 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.07 0.05 -0.06 + 31 1 -0.11 0.13 0.27 0.20 -0.24 -0.47 0.13 0.03 0.04 + 32 1 0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.12 -0.31 0.10 + 33 1 0.13 -0.14 -0.29 -0.21 0.25 0.49 -0.09 0.07 -0.07 + 34 1 -0.17 0.23 0.53 -0.10 0.14 0.31 -0.03 0.11 -0.07 + 35 1 -0.00 0.01 0.03 -0.00 0.00 0.01 0.34 -0.01 0.11 + 36 1 0.15 -0.24 -0.50 0.09 -0.14 -0.31 -0.08 -0.10 0.04 + 37 6 0.01 -0.01 -0.02 0.00 -0.00 -0.01 -0.03 0.10 -0.05 + 38 1 -0.01 0.04 -0.05 0.01 -0.07 0.09 0.07 0.33 -0.10 + 39 1 0.02 -0.06 0.02 -0.04 0.11 -0.04 0.10 0.27 -0.13 + 40 1 0.02 -0.02 -0.04 -0.03 0.03 0.06 0.09 -0.18 0.13 + 41 1 -0.08 0.08 -0.02 -0.05 0.05 -0.01 -0.32 0.05 -0.16 + 42 1 0.07 -0.06 0.08 0.04 -0.04 0.05 -0.29 0.03 -0.07 + 43 1 -0.03 0.03 0.06 -0.02 0.01 0.04 0.13 -0.16 0.12 + 55 56 57 + A A A + Frequencies -- 969.3833 992.5084 996.6760 + Red. masses -- 1.2872 1.3695 1.4035 + Frc consts -- 0.7126 0.7948 0.8214 + IR Inten -- 0.3063 0.7297 0.8619 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.01 0.02 0.01 -0.00 0.00 -0.01 -0.03 0.01 + 2 6 0.02 -0.04 -0.08 0.00 -0.02 -0.08 -0.04 0.01 0.01 + 3 6 -0.02 0.03 0.07 -0.02 0.03 0.07 -0.01 0.06 -0.06 + 4 6 -0.00 0.01 0.02 0.01 -0.01 -0.00 0.01 -0.03 0.02 + 5 6 -0.01 0.02 0.05 0.01 -0.01 -0.10 -0.01 0.04 0.01 + 6 6 0.02 -0.02 -0.07 -0.01 0.03 0.08 0.03 0.03 -0.03 + 7 1 -0.12 0.20 0.50 -0.12 0.15 0.36 -0.11 -0.13 -0.08 + 8 1 0.11 -0.18 -0.44 0.11 -0.16 -0.39 -0.09 0.14 0.07 + 9 6 0.01 -0.01 -0.03 0.01 -0.03 0.03 0.05 -0.13 0.05 + 10 1 0.01 0.03 0.10 0.17 0.08 -0.03 0.59 0.32 0.02 + 11 1 -0.19 -0.06 0.02 -0.03 0.06 -0.06 -0.27 0.14 -0.18 + 12 1 0.12 0.09 0.07 -0.17 -0.00 -0.04 -0.49 0.08 -0.07 + 13 1 0.07 -0.15 -0.34 -0.10 0.23 0.46 0.03 -0.03 -0.15 + 14 1 -0.12 0.16 0.41 0.18 -0.19 -0.44 0.07 0.07 0.14 + 15 53 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 16 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 17 28 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 + 18 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 20 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 21 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 23 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 + 24 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 + 25 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 26 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 + 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 28 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 29 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 + 30 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 + 31 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 + 32 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.00 + 33 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 + 34 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 + 35 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.00 0.00 + 36 1 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 + 37 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 + 38 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.00 + 39 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.01 + 40 1 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.04 0.03 + 41 1 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.03 0.00 0.01 + 42 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.03 0.00 0.00 + 43 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.04 0.04 -0.02 + 58 59 60 + A A A + Frequencies -- 1001.8428 1011.4484 1014.9764 + Red. masses -- 1.5043 1.3431 1.3260 + Frc consts -- 0.8896 0.8095 0.8048 + IR Inten -- 1.8659 0.0094 0.0640 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 + 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 3 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 4 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 6 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 7 1 -0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.00 0.01 0.01 + 8 1 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.01 -0.01 -0.00 + 9 6 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 10 1 0.06 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 11 1 -0.03 0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 12 1 -0.05 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 + 13 1 0.01 -0.00 -0.04 0.00 0.00 0.00 -0.00 0.01 0.00 + 14 1 0.00 0.01 0.03 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 + 15 53 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 16 35 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 17 28 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 18 7 -0.06 -0.00 -0.02 0.00 0.00 0.01 0.00 -0.00 -0.01 + 19 6 0.02 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.02 + 20 6 -0.02 -0.00 -0.01 0.02 -0.02 -0.04 -0.02 0.02 0.04 + 21 6 0.01 0.01 -0.01 -0.03 0.04 0.07 0.04 -0.04 -0.09 + 22 6 0.02 -0.02 0.02 0.02 -0.02 -0.04 -0.02 0.02 0.05 + 23 6 -0.04 -0.04 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 24 6 -0.05 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 + 25 6 -0.01 0.03 -0.01 -0.02 0.02 0.05 -0.02 0.02 0.04 + 26 6 0.02 -0.00 0.00 0.03 -0.04 -0.09 0.02 -0.03 -0.08 + 27 6 -0.01 -0.02 0.00 -0.01 0.02 0.05 -0.01 0.02 0.04 + 28 6 0.01 0.02 -0.00 -0.01 0.01 0.02 -0.00 0.01 0.01 + 29 7 -0.03 -0.06 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 + 30 6 0.10 0.04 0.02 -0.01 0.00 0.01 0.00 -0.01 -0.01 + 31 1 -0.05 0.03 -0.03 -0.10 0.11 0.23 0.11 -0.13 -0.26 + 32 1 0.03 0.09 -0.01 0.19 -0.21 -0.43 -0.21 0.24 0.50 + 33 1 0.15 0.00 0.05 -0.09 0.10 0.20 0.11 -0.14 -0.27 + 34 1 0.07 0.14 -0.06 0.09 -0.11 -0.27 0.07 -0.11 -0.25 + 35 1 0.08 0.01 0.05 -0.17 0.24 0.53 -0.14 0.20 0.44 + 36 1 0.00 -0.05 0.03 0.08 -0.12 -0.27 0.07 -0.10 -0.22 + 37 6 0.08 0.07 -0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.01 + 38 1 -0.10 -0.29 0.04 -0.01 0.04 -0.05 0.02 -0.03 0.05 + 39 1 -0.16 -0.19 0.10 0.03 -0.05 0.02 -0.02 0.07 -0.03 + 40 1 -0.15 0.41 -0.27 0.02 -0.03 -0.03 -0.01 0.00 0.05 + 41 1 -0.29 -0.00 -0.15 -0.04 0.05 -0.01 -0.02 0.04 -0.00 + 42 1 -0.25 -0.04 0.01 0.04 -0.04 0.05 0.04 -0.03 0.03 + 43 1 0.32 -0.31 0.25 -0.01 0.01 0.04 -0.02 0.02 0.02 + 61 62 63 + A A A + Frequencies -- 1021.7282 1033.5251 1038.4056 + Red. masses -- 4.0096 1.9928 5.7940 + Frc consts -- 2.4662 1.2542 3.6809 + IR Inten -- 21.9576 10.0117 1.8420 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.19 -0.06 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 + 2 6 0.08 -0.14 0.06 0.00 -0.00 0.00 -0.01 0.01 -0.00 + 3 6 0.02 0.27 -0.09 0.00 0.00 -0.00 0.00 -0.02 -0.00 + 4 6 -0.05 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.02 + 5 6 0.16 -0.24 0.11 0.00 -0.01 -0.00 -0.01 0.01 -0.01 + 6 6 -0.02 0.14 -0.04 -0.00 0.00 0.00 0.00 -0.01 0.00 + 7 1 -0.11 -0.27 0.16 -0.00 -0.00 0.00 0.01 0.02 -0.01 + 8 1 -0.19 0.28 -0.25 -0.00 0.01 -0.00 0.01 -0.01 0.03 + 9 6 0.01 0.03 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 + 10 1 -0.07 -0.04 -0.01 -0.01 -0.00 0.01 0.01 0.02 0.05 + 11 1 0.13 -0.01 0.03 -0.01 -0.01 0.00 -0.09 -0.03 0.00 + 12 1 0.14 -0.01 0.02 0.02 0.01 0.01 0.04 0.05 0.03 + 13 1 -0.04 -0.36 0.28 -0.01 -0.01 0.02 0.00 0.03 0.01 + 14 1 -0.28 0.14 -0.25 -0.00 0.00 -0.00 0.02 -0.01 0.01 + 15 53 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 16 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 17 28 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 18 7 0.01 -0.00 0.00 -0.11 -0.05 -0.02 0.21 -0.06 0.12 + 19 6 0.00 -0.00 -0.01 0.00 -0.04 0.03 -0.00 0.01 0.01 + 20 6 -0.01 -0.00 0.01 0.05 0.02 0.00 -0.20 -0.15 -0.01 + 21 6 0.00 -0.00 -0.01 -0.03 0.01 -0.01 0.02 -0.00 0.01 + 22 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.20 -0.11 + 23 6 -0.00 0.00 0.00 -0.02 -0.06 0.03 -0.03 -0.01 -0.01 + 24 6 -0.00 -0.00 -0.00 0.06 -0.00 0.02 -0.02 -0.02 0.01 + 25 6 0.00 -0.00 0.01 0.00 0.00 0.00 0.20 -0.11 0.11 + 26 6 0.00 -0.00 -0.00 0.01 0.03 -0.02 0.01 0.02 -0.01 + 27 6 -0.00 -0.00 -0.00 -0.05 -0.03 0.01 -0.23 -0.16 -0.03 + 28 6 -0.01 0.01 0.01 0.04 -0.03 0.01 -0.01 0.03 0.06 + 29 7 -0.00 0.00 -0.00 0.09 0.09 -0.02 0.03 0.25 -0.12 + 30 6 -0.00 0.00 0.01 0.09 0.07 -0.00 0.04 0.01 -0.00 + 31 1 0.00 -0.02 -0.03 0.01 0.07 0.01 -0.25 -0.12 -0.04 + 32 1 -0.01 0.02 0.03 -0.08 -0.14 0.02 0.03 0.06 0.01 + 33 1 0.01 0.00 -0.02 0.09 0.03 0.03 -0.03 0.20 -0.12 + 34 1 0.02 -0.00 -0.02 -0.05 -0.09 0.01 0.20 -0.15 0.11 + 35 1 -0.01 0.01 0.02 0.15 0.04 0.06 0.05 0.02 0.04 + 36 1 -0.01 -0.00 0.01 -0.05 -0.02 -0.07 -0.25 -0.17 0.11 + 37 6 0.01 -0.00 -0.01 -0.11 -0.05 0.01 0.05 0.00 -0.06 + 38 1 -0.01 0.01 -0.01 -0.09 -0.24 0.01 -0.03 -0.13 0.05 + 39 1 0.01 -0.03 0.01 -0.17 -0.11 0.07 -0.06 -0.05 0.03 + 40 1 0.00 0.00 -0.02 -0.16 0.45 -0.28 -0.05 0.14 -0.07 + 41 1 -0.05 0.04 -0.02 0.25 -0.00 0.13 -0.27 0.17 -0.09 + 42 1 0.02 -0.03 0.03 0.16 0.09 -0.07 0.03 -0.13 0.14 + 43 1 0.01 -0.01 0.05 -0.33 0.32 -0.29 0.06 -0.05 0.21 + 64 65 66 + A A A + Frequencies -- 1041.6070 1043.8885 1049.0444 + Red. masses -- 1.7688 1.6896 1.6635 + Frc consts -- 1.1307 1.0848 1.0786 + IR Inten -- 11.7830 11.3023 11.0094 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 + 2 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 + 3 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.04 + 4 6 -0.00 0.01 0.02 -0.00 -0.00 -0.00 0.04 -0.05 -0.13 + 5 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.03 0.05 + 6 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 + 7 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.02 + 8 1 0.00 -0.00 0.03 -0.01 0.00 -0.00 0.05 -0.07 -0.16 + 9 6 0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.04 0.05 0.13 + 10 1 0.00 0.01 0.04 -0.00 -0.00 0.00 -0.05 -0.11 -0.31 + 11 1 -0.07 -0.02 0.00 0.00 -0.00 0.00 0.59 0.20 -0.05 + 12 1 0.05 0.04 0.03 0.00 -0.00 0.00 -0.37 -0.31 -0.21 + 13 1 -0.00 0.02 0.03 -0.00 -0.01 0.01 0.04 -0.11 -0.25 + 14 1 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.02 0.05 + 15 53 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 16 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 17 28 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 18 7 -0.05 0.01 -0.02 0.01 -0.01 -0.02 0.03 -0.02 0.02 + 19 6 0.00 -0.01 -0.01 -0.06 0.07 0.14 0.00 -0.00 0.00 + 20 6 0.04 0.03 0.01 0.03 -0.03 -0.06 -0.03 -0.02 -0.00 + 21 6 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 + 22 6 0.00 -0.04 0.02 0.00 -0.00 -0.00 -0.01 0.04 -0.02 + 23 6 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 24 6 0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 + 25 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.02 -0.01 + 26 6 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 27 6 0.03 -0.02 -0.06 0.01 0.00 -0.00 0.02 0.01 -0.01 + 28 6 -0.04 0.07 0.15 -0.00 0.01 0.01 -0.00 0.01 0.02 + 29 7 0.01 -0.02 -0.02 -0.00 -0.01 0.00 0.01 -0.02 0.01 + 30 6 -0.01 0.01 0.01 0.06 -0.07 -0.13 0.01 0.01 0.00 + 31 1 0.06 0.02 -0.01 -0.10 0.12 0.24 -0.04 -0.02 -0.01 + 32 1 -0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.01 -0.01 0.00 + 33 1 0.01 -0.03 0.03 0.00 -0.00 -0.00 -0.02 0.04 -0.02 + 34 1 -0.02 -0.00 -0.01 -0.01 0.01 -0.00 -0.02 0.02 -0.02 + 35 1 0.01 -0.01 -0.03 -0.01 -0.00 -0.00 0.02 0.00 0.00 + 36 1 -0.06 0.12 0.24 0.01 0.01 0.02 0.01 0.04 0.03 + 37 6 0.03 -0.07 -0.14 0.00 -0.00 -0.01 -0.01 -0.02 -0.02 + 38 1 -0.01 0.04 -0.04 0.10 -0.34 0.45 -0.01 -0.03 -0.01 + 39 1 0.02 -0.03 0.01 -0.21 0.54 -0.21 -0.02 -0.03 0.01 + 40 1 0.01 -0.01 -0.02 -0.14 0.11 0.33 -0.02 0.06 -0.04 + 41 1 -0.33 0.41 -0.05 -0.03 0.03 -0.00 -0.02 0.06 0.01 + 42 1 0.40 -0.30 0.38 0.03 -0.02 0.03 0.08 -0.04 0.06 + 43 1 -0.21 0.19 0.27 -0.01 0.01 0.02 -0.07 0.07 0.01 + 67 68 69 + A A A + Frequencies -- 1049.6602 1097.2993 1114.7098 + Red. masses -- 4.3850 2.4740 1.3692 + Frc consts -- 2.8465 1.7551 1.0024 + IR Inten -- 1.2115 8.6065 3.5476 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.00 0.27 0.09 0.02 0.00 -0.00 0.00 + 2 6 0.00 -0.00 -0.00 0.05 -0.11 0.06 -0.00 -0.00 -0.00 + 3 6 -0.00 0.01 0.02 -0.06 -0.05 0.01 0.00 0.00 0.00 + 4 6 0.02 -0.03 -0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 + 5 6 -0.01 0.01 0.02 -0.08 0.00 -0.03 -0.00 0.00 -0.00 + 6 6 0.00 0.00 -0.01 -0.00 0.13 -0.05 0.00 0.00 -0.00 + 7 1 -0.01 -0.00 0.01 -0.24 -0.42 0.12 -0.01 -0.01 0.00 + 8 1 0.02 -0.03 -0.09 -0.42 0.00 -0.11 0.01 -0.00 0.00 + 9 6 -0.02 0.02 0.06 0.01 0.00 -0.00 -0.00 0.00 -0.00 + 10 1 -0.02 -0.05 -0.15 0.01 0.00 0.01 -0.00 0.00 -0.00 + 11 1 0.27 0.10 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 + 12 1 -0.18 -0.14 -0.10 0.00 0.01 0.00 0.00 -0.00 -0.00 + 13 1 0.01 -0.05 -0.11 -0.37 -0.24 0.04 -0.01 -0.01 0.00 + 14 1 0.00 0.01 0.02 -0.39 0.20 -0.20 0.01 0.00 0.00 + 15 53 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 + 16 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 17 28 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 + 18 7 -0.16 0.10 -0.12 0.00 0.00 0.00 -0.03 0.01 -0.02 + 19 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 + 20 6 0.16 0.12 0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.03 + 21 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.01 -0.03 + 22 6 0.03 -0.19 0.11 -0.00 -0.00 0.00 0.05 0.05 -0.00 + 23 6 0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 24 6 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 + 25 6 0.16 -0.11 0.10 0.00 -0.00 0.00 0.07 0.03 0.01 + 26 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.06 0.02 + 27 6 -0.16 -0.09 0.00 -0.00 -0.00 0.00 -0.06 0.03 -0.03 + 28 6 -0.01 -0.00 -0.02 0.00 0.00 0.00 0.01 0.01 -0.00 + 29 7 -0.03 0.19 -0.10 0.00 0.00 -0.00 -0.00 -0.04 0.02 + 30 6 -0.05 -0.05 -0.01 -0.00 -0.00 0.00 -0.02 -0.00 -0.01 + 31 1 0.20 0.09 0.06 -0.00 0.00 -0.01 0.20 -0.29 0.23 + 32 1 0.03 0.03 -0.02 0.00 0.00 -0.00 -0.08 -0.04 -0.02 + 33 1 0.10 -0.19 0.13 -0.01 -0.00 -0.00 0.48 0.15 0.13 + 34 1 0.13 -0.17 0.12 -0.00 -0.01 0.00 0.33 0.42 -0.08 + 35 1 -0.05 -0.00 0.00 0.00 0.00 0.00 -0.06 -0.07 0.01 + 36 1 -0.14 -0.17 -0.00 -0.00 -0.00 0.00 -0.21 0.34 -0.22 + 37 6 0.06 0.04 0.02 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 + 38 1 0.06 0.13 0.02 0.00 0.00 -0.00 0.01 0.04 -0.00 + 39 1 0.09 0.12 -0.06 0.00 -0.00 0.00 0.02 0.03 -0.02 + 40 1 0.07 -0.24 0.18 0.00 -0.00 0.00 0.02 -0.06 0.04 + 41 1 -0.10 -0.07 -0.07 -0.00 0.00 -0.00 0.04 -0.00 0.03 + 42 1 -0.17 0.00 -0.03 0.00 -0.00 0.00 0.04 0.00 -0.00 + 43 1 0.22 -0.20 0.11 -0.00 0.00 0.00 -0.05 0.04 -0.04 + 70 71 72 + A A A + Frequencies -- 1131.3586 1132.1959 1159.0078 + Red. masses -- 1.2403 1.4347 1.2932 + Frc consts -- 0.9353 1.0836 1.0235 + IR Inten -- 4.8690 8.1850 2.8855 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.03 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 2 6 -0.06 0.01 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 + 3 6 0.06 0.04 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 + 4 6 0.00 -0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 5 6 -0.06 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 + 6 6 0.05 0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 + 7 1 -0.37 -0.30 0.03 0.06 0.05 -0.00 0.00 0.00 0.00 + 8 1 0.51 -0.04 0.15 -0.08 0.01 -0.02 0.00 0.00 0.00 + 9 6 -0.01 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 + 10 1 -0.09 -0.04 0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 + 11 1 0.03 -0.03 0.04 -0.01 0.00 -0.00 0.00 -0.00 0.00 + 12 1 0.09 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 + 13 1 -0.37 -0.28 0.04 0.06 0.05 -0.01 -0.01 -0.01 0.00 + 14 1 0.43 -0.01 0.13 -0.07 0.00 -0.02 0.01 -0.00 0.00 + 15 53 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 + 16 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 17 28 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 18 7 0.01 -0.00 0.00 0.03 -0.01 0.02 0.01 0.03 -0.01 + 19 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.02 -0.00 + 20 6 -0.00 0.01 -0.01 0.00 0.07 -0.04 -0.00 -0.03 0.01 + 21 6 0.01 -0.00 0.01 0.05 -0.03 0.04 0.04 0.04 -0.00 + 22 6 -0.01 -0.01 0.00 -0.05 -0.06 0.01 -0.02 -0.02 0.00 + 23 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.07 -0.04 -0.01 + 24 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.06 -0.05 0.00 + 25 6 0.01 0.00 0.00 0.07 0.02 0.01 -0.03 -0.01 -0.01 + 26 6 0.00 -0.01 0.00 0.01 -0.06 0.03 0.05 0.03 0.00 + 27 6 -0.01 0.00 -0.00 -0.06 0.03 -0.03 -0.02 0.01 -0.01 + 28 6 -0.00 0.00 -0.00 0.01 0.01 0.00 0.02 0.01 0.01 + 29 7 -0.00 -0.01 0.00 0.00 -0.04 0.02 0.03 -0.00 0.01 + 30 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 -0.01 0.00 + 31 1 -0.04 0.06 -0.05 -0.28 0.39 -0.32 0.15 -0.20 0.17 + 32 1 0.00 -0.01 0.01 0.03 -0.09 0.06 0.26 0.52 -0.15 + 33 1 -0.06 -0.02 -0.01 -0.34 -0.14 -0.08 -0.13 -0.05 -0.03 + 34 1 0.02 0.03 -0.00 0.22 0.25 -0.03 -0.11 -0.12 0.02 + 35 1 0.01 -0.01 0.00 0.10 -0.06 0.06 0.58 0.04 0.16 + 36 1 -0.03 0.05 -0.03 -0.26 0.42 -0.27 -0.12 0.22 -0.14 + 37 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 + 38 1 -0.00 -0.00 -0.00 -0.00 -0.03 0.00 0.01 0.02 0.01 + 39 1 -0.00 -0.00 0.00 -0.02 -0.02 0.01 0.02 0.00 -0.01 + 40 1 -0.00 0.01 -0.01 -0.01 0.05 -0.03 0.02 -0.07 0.04 + 41 1 0.00 0.00 0.00 0.02 -0.00 0.02 0.01 0.01 0.01 + 42 1 0.00 0.00 -0.00 0.03 0.00 -0.00 0.02 0.01 -0.01 + 43 1 -0.00 -0.00 0.00 -0.04 0.03 -0.03 -0.05 0.05 -0.04 + 73 74 75 + A A A + Frequencies -- 1185.6746 1195.2632 1199.7163 + Red. masses -- 1.1503 1.0976 1.9807 + Frc consts -- 0.9528 0.9239 1.6797 + IR Inten -- 2.9611 1.3018 5.4429 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 + 2 6 0.00 0.00 -0.00 0.02 0.03 -0.01 -0.00 -0.00 0.00 + 3 6 -0.00 0.00 -0.00 -0.04 0.01 -0.02 0.00 -0.00 0.00 + 4 6 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 + 5 6 -0.00 -0.00 -0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 + 6 6 0.00 -0.00 0.00 0.04 -0.01 0.01 -0.00 0.00 -0.00 + 7 1 0.01 0.01 -0.00 0.32 0.33 -0.06 -0.02 -0.02 0.00 + 8 1 -0.02 0.00 -0.01 -0.46 0.09 -0.15 0.03 -0.01 0.01 + 9 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 10 1 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 + 11 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 + 12 1 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 + 13 1 -0.01 -0.01 0.00 -0.38 -0.36 0.07 0.02 0.02 -0.01 + 14 1 0.02 -0.00 0.01 0.47 -0.08 0.16 -0.03 0.00 -0.01 + 15 53 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 16 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 17 28 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 18 7 0.01 0.02 -0.01 0.00 0.00 -0.00 0.05 0.10 -0.03 + 19 6 0.01 0.02 -0.01 0.00 0.00 -0.00 0.04 0.07 -0.02 + 20 6 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.04 -0.00 -0.01 + 21 6 -0.02 -0.03 0.01 0.00 -0.00 0.00 0.05 -0.03 0.04 + 22 6 0.04 0.02 0.01 -0.00 -0.00 0.00 -0.01 -0.04 0.02 + 23 6 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.11 -0.04 -0.02 + 24 6 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.07 -0.09 0.02 + 25 6 -0.03 -0.03 0.01 0.00 0.00 -0.00 -0.05 0.01 -0.02 + 26 6 0.04 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.06 -0.03 + 27 6 0.01 0.03 -0.01 -0.00 -0.00 0.00 -0.02 -0.03 0.01 + 28 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.07 0.01 0.02 + 29 7 -0.03 -0.00 -0.01 0.00 -0.00 0.00 0.10 0.01 0.03 + 30 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.03 -0.04 0.01 + 31 1 -0.15 0.14 -0.13 -0.00 0.00 -0.01 -0.27 0.25 -0.25 + 32 1 -0.20 -0.43 0.13 0.00 0.01 -0.00 0.03 -0.08 0.05 + 33 1 0.39 0.10 0.12 0.00 -0.00 0.00 0.45 0.05 0.17 + 34 1 -0.24 -0.36 0.08 0.02 0.03 -0.01 0.20 0.39 -0.11 + 35 1 0.47 0.02 0.14 -0.02 0.00 -0.01 -0.02 0.06 -0.04 + 36 1 -0.08 0.21 -0.12 0.01 -0.02 0.01 0.13 -0.34 0.19 + 37 6 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 -0.01 + 38 1 0.01 0.00 0.02 -0.00 0.00 -0.00 0.03 0.02 0.06 + 39 1 0.02 -0.01 0.00 -0.00 0.00 0.00 0.07 -0.03 -0.01 + 40 1 0.01 -0.04 0.03 0.00 -0.01 0.00 0.05 -0.15 0.10 + 41 1 -0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 0.06 0.03 + 42 1 -0.00 -0.02 0.02 -0.00 0.01 -0.01 0.02 0.05 -0.06 + 43 1 0.04 -0.04 0.03 -0.00 0.00 -0.00 -0.12 0.11 -0.09 + 76 77 78 + A A A + Frequencies -- 1251.3635 1265.6591 1282.3912 + Red. masses -- 2.5606 1.6414 1.9899 + Frc consts -- 2.3624 1.5492 1.9280 + IR Inten -- 1.2162 3.6559 0.1219 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 2 6 -0.08 0.06 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 3 6 0.07 0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 4 6 0.29 0.09 0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 5 6 0.07 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 6 6 -0.06 -0.09 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 7 1 -0.33 -0.18 -0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 + 8 1 -0.29 0.10 -0.11 0.00 -0.00 -0.00 0.01 -0.00 0.01 + 9 6 -0.10 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 + 10 1 -0.34 -0.21 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.01 + 11 1 -0.31 -0.06 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 + 12 1 -0.31 -0.07 -0.12 0.01 -0.00 0.00 -0.00 0.00 -0.00 + 13 1 -0.23 -0.27 0.07 0.00 0.01 0.00 -0.01 -0.01 -0.00 + 14 1 -0.31 -0.06 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.00 + 15 53 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 16 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 17 28 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 18 7 0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.00 -0.02 0.01 + 19 6 0.00 0.00 -0.00 -0.05 0.08 -0.07 -0.06 0.14 -0.10 + 20 6 -0.00 0.00 -0.00 -0.01 0.05 -0.03 -0.02 0.06 -0.04 + 21 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.06 -0.02 0.03 + 22 6 -0.00 -0.00 -0.00 0.03 0.02 0.00 0.02 0.01 0.00 + 23 6 -0.00 -0.00 0.00 0.07 -0.00 0.03 -0.02 -0.05 0.02 + 24 6 0.00 -0.00 0.00 -0.02 -0.07 0.02 -0.05 -0.01 -0.01 + 25 6 -0.00 0.00 -0.00 -0.03 -0.02 -0.00 0.01 0.01 -0.00 + 26 6 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.01 0.06 -0.03 + 27 6 0.00 -0.00 -0.00 -0.05 0.03 -0.03 0.04 -0.04 0.03 + 28 6 -0.00 0.00 -0.00 -0.07 0.09 -0.06 0.10 -0.11 0.08 + 29 7 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 + 30 6 -0.00 -0.00 0.00 0.03 -0.02 0.02 0.03 -0.03 0.03 + 31 1 0.00 -0.00 0.00 0.21 -0.19 0.19 0.26 -0.24 0.23 + 32 1 0.00 -0.00 0.00 -0.13 -0.34 0.11 -0.07 -0.32 0.13 + 33 1 -0.00 -0.00 0.00 -0.32 -0.06 -0.11 -0.15 -0.03 -0.05 + 34 1 0.00 0.01 -0.00 0.17 0.30 -0.08 -0.07 -0.11 0.03 + 35 1 0.01 0.00 0.00 0.38 -0.01 0.12 -0.30 0.06 -0.12 + 36 1 0.00 -0.00 0.01 0.11 -0.30 0.17 -0.12 0.33 -0.18 + 37 6 -0.00 0.00 -0.00 0.01 -0.04 0.02 -0.01 0.04 -0.02 + 38 1 0.00 -0.00 0.00 -0.04 -0.16 0.05 -0.06 -0.23 0.10 + 39 1 0.00 -0.00 0.00 -0.05 -0.14 0.06 -0.06 -0.22 0.08 + 40 1 0.00 -0.00 0.00 0.05 -0.07 0.06 0.08 -0.14 0.12 + 41 1 -0.00 -0.01 -0.00 0.17 -0.03 0.07 -0.23 0.05 -0.08 + 42 1 0.01 -0.00 0.01 0.16 -0.02 0.05 -0.20 0.03 -0.09 + 43 1 0.00 0.00 -0.01 0.06 -0.09 0.04 -0.10 0.15 -0.08 + 79 80 81 + A A A + Frequencies -- 1306.9081 1357.6141 1358.7489 + Red. masses -- 1.2604 2.9888 3.5980 + Frc consts -- 1.2684 3.2457 3.9137 + IR Inten -- 0.9665 2.7696 3.4228 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.03 0.09 -0.04 0.00 -0.00 0.00 0.00 -0.01 0.00 + 2 6 0.03 0.02 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 + 3 6 0.03 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 4 6 0.01 -0.06 0.03 0.00 -0.00 0.00 0.00 -0.01 0.00 + 5 6 -0.02 -0.03 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 + 6 6 -0.04 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 + 7 1 -0.35 -0.37 0.06 -0.01 -0.01 0.00 0.00 0.00 -0.00 + 8 1 -0.43 0.06 -0.14 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 9 6 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 10 1 -0.04 -0.01 0.01 -0.00 0.00 0.02 0.00 0.01 0.00 + 11 1 0.03 -0.05 0.05 0.01 -0.01 0.01 -0.00 -0.02 0.02 + 12 1 0.06 -0.04 -0.01 -0.00 0.00 -0.00 0.01 -0.02 -0.01 + 13 1 0.35 0.31 -0.05 0.00 0.00 -0.00 0.01 0.01 -0.00 + 14 1 0.48 -0.09 0.17 0.00 -0.00 -0.00 0.00 0.00 0.00 + 15 53 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 16 35 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 + 17 28 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 18 7 0.00 0.00 -0.00 -0.07 -0.07 0.01 -0.05 -0.11 0.04 + 19 6 -0.00 0.00 -0.00 0.15 -0.03 0.08 0.11 0.11 -0.01 + 20 6 -0.00 0.00 -0.00 -0.05 0.02 -0.03 -0.04 0.07 -0.05 + 21 6 0.00 -0.00 0.00 -0.11 -0.05 -0.02 0.02 -0.10 0.06 + 22 6 0.00 -0.00 -0.00 0.14 0.05 0.04 0.02 0.01 0.00 + 23 6 -0.00 -0.00 0.00 0.09 0.13 -0.03 -0.16 0.00 -0.06 + 24 6 -0.00 0.00 -0.00 -0.09 -0.15 0.04 0.15 -0.00 0.05 + 25 6 -0.00 0.00 -0.00 -0.01 -0.02 0.00 0.10 0.13 -0.02 + 26 6 0.00 0.00 -0.00 -0.05 0.08 -0.05 -0.11 -0.07 -0.00 + 27 6 0.00 -0.00 0.00 0.04 -0.04 0.03 0.01 -0.08 0.04 + 28 6 0.00 -0.00 0.00 0.12 0.01 0.03 0.07 0.17 -0.06 + 29 7 0.00 0.00 0.00 -0.08 0.01 -0.03 -0.13 -0.03 -0.02 + 30 6 0.00 -0.00 0.00 -0.03 -0.02 -0.00 -0.03 0.03 -0.03 + 31 1 0.00 -0.00 0.00 -0.08 0.04 -0.05 0.04 -0.01 0.02 + 32 1 -0.00 -0.00 0.00 -0.11 -0.02 -0.04 0.17 0.22 -0.04 + 33 1 -0.00 -0.00 0.00 -0.35 -0.06 -0.12 0.17 0.04 0.05 + 34 1 -0.00 -0.00 0.00 0.14 0.22 -0.06 -0.16 -0.29 0.07 + 35 1 -0.01 0.00 -0.00 0.26 0.09 0.04 0.01 -0.08 0.04 + 36 1 -0.00 0.00 -0.00 -0.00 0.07 -0.03 0.00 -0.07 0.03 + 37 6 -0.00 0.00 -0.00 0.02 -0.02 0.02 -0.03 -0.03 0.01 + 38 1 -0.00 -0.00 -0.00 0.12 0.24 -0.00 0.04 -0.13 0.35 + 39 1 -0.00 0.00 0.00 0.18 0.20 -0.08 0.22 -0.31 0.02 + 40 1 0.00 -0.00 -0.00 -0.10 0.11 -0.13 0.10 -0.17 0.14 + 41 1 0.00 -0.01 -0.00 -0.27 0.22 0.02 0.20 0.11 0.13 + 42 1 -0.00 -0.00 0.01 -0.16 0.13 -0.28 0.26 0.09 -0.04 + 43 1 -0.00 0.00 -0.00 -0.13 0.21 -0.11 0.06 -0.14 0.02 + 82 83 84 + A A A + Frequencies -- 1374.1216 1374.5580 1386.9872 + Red. masses -- 5.3759 5.5608 1.5016 + Frc consts -- 5.9807 6.1903 1.7019 + IR Inten -- 1.7534 2.9796 12.9166 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.07 0.24 -0.11 0.06 -0.19 0.09 0.00 0.00 -0.00 + 2 6 -0.08 -0.14 0.04 0.06 0.11 -0.03 -0.00 -0.01 0.00 + 3 6 0.12 -0.07 0.06 -0.10 0.05 -0.05 -0.00 0.00 -0.00 + 4 6 -0.05 0.25 -0.11 0.04 -0.20 0.09 -0.02 -0.01 -0.00 + 5 6 -0.05 -0.13 0.03 0.04 0.10 -0.03 -0.01 -0.01 0.00 + 6 6 0.13 -0.09 0.07 -0.10 0.07 -0.05 0.01 0.01 -0.00 + 7 1 -0.01 -0.08 0.02 0.01 0.07 -0.01 0.04 0.03 -0.00 + 8 1 0.07 -0.07 0.04 -0.06 0.05 -0.04 0.02 0.00 0.01 + 9 6 -0.00 -0.07 0.03 -0.00 0.05 -0.02 0.07 0.03 0.01 + 10 1 0.10 0.00 -0.06 -0.08 -0.01 0.02 -0.13 -0.15 -0.06 + 11 1 -0.03 0.25 -0.27 0.02 -0.17 0.18 -0.28 -0.04 0.08 + 12 1 -0.11 0.22 0.13 0.10 -0.16 -0.08 -0.15 -0.11 -0.15 + 13 1 -0.07 -0.14 0.06 0.05 0.11 -0.04 0.03 0.03 -0.00 + 14 1 0.00 -0.08 0.04 -0.01 0.06 -0.04 0.02 0.01 0.00 + 15 53 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 16 35 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 17 28 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 18 7 -0.07 -0.12 0.03 -0.08 -0.15 0.04 -0.01 0.03 -0.02 + 19 6 0.11 0.04 0.02 0.13 0.05 0.03 0.02 -0.01 0.01 + 20 6 -0.04 0.06 -0.05 -0.05 0.08 -0.06 0.00 -0.03 0.02 + 21 6 -0.03 -0.08 0.03 -0.03 -0.10 0.04 -0.02 0.02 -0.02 + 22 6 0.07 0.02 0.02 0.09 0.03 0.02 0.01 0.01 -0.00 + 23 6 -0.06 0.08 -0.06 -0.07 0.10 -0.08 0.04 -0.03 0.03 + 24 6 -0.05 0.08 -0.05 -0.07 0.12 -0.08 0.02 -0.07 0.04 + 25 6 -0.04 -0.05 0.01 -0.07 -0.08 0.02 -0.01 0.01 -0.01 + 26 6 0.08 -0.01 0.03 0.12 -0.01 0.04 -0.02 0.04 -0.02 + 27 6 -0.04 0.06 -0.04 -0.06 0.09 -0.06 0.04 -0.03 0.02 + 28 6 -0.07 -0.08 0.02 -0.11 -0.12 0.03 0.01 -0.03 0.02 + 29 7 0.12 0.01 0.03 0.18 0.01 0.05 -0.03 0.03 -0.02 + 30 6 -0.03 0.02 -0.02 -0.03 0.02 -0.03 -0.03 0.03 -0.03 + 31 1 0.05 -0.04 0.04 0.07 -0.05 0.06 -0.09 0.07 -0.07 + 32 1 0.06 0.11 -0.03 0.08 0.13 -0.03 -0.04 -0.01 -0.01 + 33 1 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.12 -0.01 -0.05 + 34 1 -0.00 0.01 0.00 -0.00 0.02 -0.00 0.06 0.12 -0.04 + 35 1 -0.12 -0.01 -0.03 -0.17 -0.02 -0.04 0.01 0.05 -0.02 + 36 1 0.02 -0.06 0.03 0.03 -0.10 0.05 -0.05 0.16 -0.08 + 37 6 -0.01 0.03 -0.02 -0.00 0.04 -0.02 -0.06 0.08 -0.04 + 38 1 0.08 -0.00 0.27 0.09 0.00 0.31 0.04 -0.03 0.24 + 39 1 0.24 -0.16 -0.02 0.27 -0.19 -0.02 0.17 -0.18 -0.01 + 40 1 0.02 -0.04 0.03 0.02 -0.05 0.03 0.03 -0.05 0.04 + 41 1 0.07 -0.21 -0.08 0.06 -0.24 -0.10 0.26 -0.40 -0.13 + 42 1 -0.04 -0.14 0.20 -0.06 -0.16 0.23 0.14 -0.21 0.44 + 43 1 0.01 -0.01 0.04 0.03 -0.03 0.04 0.10 -0.16 0.03 + 85 86 87 + A A A + Frequencies -- 1389.7000 1392.6823 1433.2197 + Red. masses -- 1.4298 1.3740 2.1962 + Frc consts -- 1.6270 1.5702 2.6579 + IR Inten -- 9.5035 1.7387 2.6997 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.01 0.00 -0.00 -0.02 0.01 0.00 -0.04 0.02 + 2 6 0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.15 -0.04 -0.02 + 3 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.15 0.05 0.02 + 4 6 0.02 -0.00 0.00 0.04 -0.00 0.01 0.03 -0.05 0.03 + 5 6 0.01 0.01 -0.00 0.02 0.02 -0.00 -0.14 -0.04 -0.02 + 6 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.15 0.04 0.02 + 7 1 -0.03 -0.02 0.00 -0.05 -0.02 -0.00 0.11 0.23 -0.07 + 8 1 -0.04 0.00 -0.01 -0.05 0.01 -0.02 -0.26 0.14 -0.13 + 9 6 -0.07 -0.03 -0.01 -0.12 -0.05 -0.02 -0.04 0.04 -0.03 + 10 1 0.14 0.16 0.05 0.26 0.27 0.06 0.13 0.23 0.17 + 11 1 0.27 0.04 -0.08 0.46 0.07 -0.15 0.11 -0.35 0.32 + 12 1 0.17 0.11 0.16 0.33 0.18 0.28 0.05 -0.30 -0.16 + 13 1 -0.03 -0.03 0.00 -0.05 -0.04 0.01 0.13 0.24 -0.06 + 14 1 -0.02 -0.00 -0.00 -0.04 -0.01 -0.01 -0.26 0.12 -0.11 + 15 53 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 + 16 35 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 + 17 28 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 18 7 -0.01 0.03 -0.02 -0.00 -0.00 -0.00 0.00 0.01 -0.00 + 19 6 -0.01 -0.04 0.01 0.01 0.02 -0.00 -0.00 -0.01 0.00 + 20 6 0.02 -0.04 0.03 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 + 21 6 -0.02 0.04 -0.03 -0.00 -0.01 0.00 0.00 0.01 -0.00 + 22 6 -0.02 0.01 -0.01 0.01 0.00 0.00 0.01 -0.00 0.00 + 23 6 0.05 -0.04 0.04 -0.01 0.00 -0.00 0.00 -0.00 0.00 + 24 6 0.00 -0.00 0.00 0.01 -0.03 0.02 -0.03 0.01 -0.01 + 25 6 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 + 26 6 0.01 0.00 0.00 -0.01 0.02 -0.01 0.01 0.00 0.00 + 27 6 0.00 0.01 -0.00 0.02 -0.02 0.02 -0.01 -0.01 0.00 + 28 6 -0.02 -0.01 -0.00 0.02 -0.01 0.01 0.01 0.00 -0.00 + 29 7 -0.01 0.01 -0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 + 30 6 -0.04 0.09 -0.07 0.01 -0.03 0.02 -0.00 -0.01 0.00 + 31 1 -0.09 0.08 -0.08 0.01 -0.01 0.01 0.01 -0.02 0.02 + 32 1 -0.04 0.00 -0.02 -0.00 -0.01 0.00 -0.02 -0.04 0.01 + 33 1 -0.08 -0.01 -0.03 -0.02 -0.00 -0.01 -0.03 -0.01 -0.01 + 34 1 0.02 0.04 -0.01 0.01 0.03 -0.01 -0.03 -0.04 0.01 + 35 1 0.01 0.00 0.00 -0.01 0.02 -0.01 -0.05 -0.00 -0.02 + 36 1 0.00 0.02 -0.01 -0.03 0.07 -0.04 -0.02 0.01 -0.01 + 37 6 0.03 -0.02 0.01 -0.05 0.05 -0.03 -0.02 -0.00 -0.01 + 38 1 0.04 -0.17 0.52 0.00 0.08 -0.16 0.05 0.05 0.04 + 39 1 0.29 -0.47 0.01 -0.07 0.17 -0.01 0.06 -0.00 -0.01 + 40 1 0.10 -0.12 0.15 -0.04 0.05 -0.06 -0.05 0.06 -0.03 + 41 1 -0.11 0.12 0.03 0.24 -0.25 -0.06 0.10 0.12 0.07 + 42 1 -0.11 0.05 -0.15 0.11 -0.13 0.29 0.05 0.06 -0.07 + 43 1 -0.04 0.08 0.01 0.07 -0.14 0.06 0.03 -0.09 0.11 + 88 89 90 + A A A + Frequencies -- 1435.0251 1435.8068 1439.2966 + Red. masses -- 1.1054 1.3380 1.1381 + Frc consts -- 1.3412 1.6252 1.3890 + IR Inten -- 16.4161 6.2487 16.3370 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 + 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 + 3 6 -0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 + 4 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.01 -0.01 + 5 6 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.02 0.00 0.00 + 6 6 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 + 7 1 0.00 0.00 -0.00 -0.02 -0.04 0.01 -0.01 -0.03 0.01 + 8 1 0.00 -0.00 -0.00 0.05 -0.02 0.02 0.03 -0.02 0.01 + 9 6 0.01 -0.00 -0.01 0.01 -0.01 0.00 0.01 -0.00 -0.00 + 10 1 -0.08 -0.02 0.16 -0.03 -0.03 0.03 -0.03 -0.02 0.06 + 11 1 0.07 -0.03 0.02 -0.00 0.02 -0.02 0.02 0.00 -0.00 + 12 1 -0.13 0.09 -0.02 -0.06 0.04 -0.00 -0.07 0.05 -0.01 + 13 1 0.01 0.01 0.00 -0.02 -0.04 0.01 -0.01 -0.03 0.01 + 14 1 -0.00 0.00 -0.00 0.04 -0.02 0.01 0.03 -0.01 0.01 + 15 53 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 16 35 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 17 28 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 18 7 -0.00 -0.00 -0.00 -0.00 0.04 -0.02 0.00 0.00 0.00 + 19 6 0.01 0.02 -0.01 0.02 0.02 0.00 -0.00 -0.03 -0.01 + 20 6 -0.00 0.00 -0.00 -0.03 -0.01 -0.01 -0.00 0.00 0.00 + 21 6 0.00 -0.01 0.01 0.02 0.04 -0.01 -0.00 0.01 -0.01 + 22 6 -0.01 0.00 -0.01 0.02 0.00 0.01 0.01 -0.00 0.01 + 23 6 -0.01 -0.02 0.00 -0.01 -0.08 0.03 0.01 0.02 -0.01 + 24 6 0.04 -0.01 0.02 -0.02 0.02 -0.01 -0.05 0.00 -0.02 + 25 6 -0.01 0.00 -0.00 0.01 0.03 -0.01 0.00 0.00 0.00 + 26 6 -0.01 0.00 -0.00 0.04 -0.01 0.02 0.01 0.01 0.00 + 27 6 0.01 0.01 0.00 -0.02 -0.02 0.00 -0.01 -0.02 0.01 + 28 6 -0.02 -0.02 -0.02 -0.01 0.01 -0.01 0.03 0.00 0.00 + 29 7 -0.01 0.02 -0.01 0.03 -0.01 0.01 0.01 -0.01 0.01 + 30 6 0.00 -0.01 0.01 -0.03 -0.06 0.03 0.02 -0.01 -0.04 + 31 1 -0.01 0.02 -0.01 0.01 -0.07 0.03 0.01 -0.02 0.02 + 32 1 0.02 0.04 -0.01 -0.07 -0.15 0.05 -0.02 -0.04 0.01 + 33 1 0.01 0.01 0.00 -0.16 -0.04 -0.05 -0.02 -0.01 0.00 + 34 1 0.03 0.06 -0.01 -0.08 -0.11 0.02 -0.03 -0.05 0.01 + 35 1 0.04 0.00 0.01 -0.17 -0.02 -0.04 -0.05 0.00 -0.02 + 36 1 0.00 0.03 -0.00 -0.05 0.04 -0.04 -0.02 0.01 -0.01 + 37 6 0.04 -0.01 -0.03 -0.03 -0.01 -0.01 -0.04 0.00 -0.02 + 38 1 -0.01 -0.00 -0.03 0.15 0.12 0.21 0.24 0.37 -0.02 + 39 1 0.00 0.05 -0.00 0.47 0.22 -0.10 -0.27 -0.36 0.08 + 40 1 0.00 -0.01 -0.03 -0.13 0.17 -0.44 -0.26 0.28 0.50 + 41 1 0.38 0.04 0.10 0.16 0.24 0.14 0.20 0.17 0.11 + 42 1 -0.53 -0.18 -0.03 0.14 0.13 -0.13 0.08 0.08 -0.07 + 43 1 -0.25 0.27 0.56 0.09 -0.21 0.18 0.05 -0.16 0.20 + 91 92 93 + A A A + Frequencies -- 1441.9274 1456.9428 1463.0994 + Red. masses -- 1.5271 1.0534 1.8259 + Frc consts -- 1.8706 1.3174 2.3029 + IR Inten -- 17.7205 4.4823 36.9317 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.03 0.02 + 2 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 + 3 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.03 0.01 0.00 + 4 6 0.00 -0.01 0.01 -0.00 -0.01 -0.02 0.01 -0.03 0.01 + 5 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.01 -0.00 + 6 6 0.01 0.01 0.00 -0.00 0.00 -0.00 0.02 0.02 -0.00 + 7 1 0.01 0.02 -0.01 0.01 -0.00 -0.00 0.01 0.04 -0.02 + 8 1 -0.03 0.01 -0.01 0.03 -0.01 0.01 -0.07 0.03 -0.03 + 9 6 -0.01 0.00 0.01 0.03 -0.01 -0.04 0.02 -0.01 0.01 + 10 1 0.04 0.00 -0.12 -0.21 0.02 0.64 -0.19 -0.19 -0.06 + 11 1 -0.05 0.03 -0.02 0.34 -0.15 0.10 -0.00 0.24 -0.22 + 12 1 0.10 -0.06 0.02 -0.44 0.32 -0.06 -0.01 0.27 0.14 + 13 1 0.01 0.02 -0.01 0.01 0.01 0.00 0.06 0.08 -0.02 + 14 1 -0.02 0.01 -0.01 0.01 -0.00 0.00 -0.02 0.03 -0.02 + 15 53 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 16 35 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 17 28 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 + 18 7 -0.01 0.02 -0.01 -0.00 -0.00 -0.00 0.05 0.00 0.02 + 19 6 0.03 0.05 -0.03 0.00 0.01 -0.00 -0.09 -0.08 0.01 + 20 6 -0.02 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.03 -0.02 + 21 6 0.02 -0.00 0.01 0.00 -0.00 0.00 0.04 0.04 -0.00 + 22 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.05 0.02 + 23 6 -0.03 -0.08 0.03 -0.00 -0.01 0.00 -0.00 0.08 -0.04 + 24 6 0.09 -0.00 0.03 0.01 0.00 0.00 -0.07 0.04 -0.04 + 25 6 -0.00 0.02 -0.01 -0.00 -0.00 0.00 0.05 -0.00 0.02 + 26 6 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.05 -0.02 -0.00 + 27 6 0.01 0.02 -0.01 0.00 0.01 -0.00 -0.02 0.02 -0.01 + 28 6 -0.07 0.00 -0.01 -0.01 -0.00 0.01 0.12 0.05 0.01 + 29 7 -0.02 0.02 -0.01 -0.01 0.00 -0.00 -0.02 -0.05 0.02 + 30 6 -0.00 -0.08 0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.01 + 31 1 -0.01 -0.02 0.01 -0.00 0.00 -0.00 0.14 -0.14 0.13 + 32 1 0.01 -0.02 0.01 0.01 0.01 -0.00 -0.03 -0.14 0.05 + 33 1 -0.05 0.00 -0.02 0.01 0.00 0.00 0.09 -0.03 0.05 + 34 1 0.02 0.05 -0.02 0.01 0.02 -0.00 -0.01 -0.11 0.04 + 35 1 0.02 -0.02 0.01 0.02 -0.00 0.01 0.13 -0.03 0.05 + 36 1 0.02 -0.00 0.01 0.01 -0.01 0.01 0.08 -0.20 0.11 + 37 6 0.07 -0.01 0.04 0.00 0.01 0.01 -0.01 0.01 -0.01 + 38 1 0.32 0.42 0.08 0.01 0.01 0.01 0.11 0.04 0.24 + 39 1 0.08 -0.08 0.01 0.01 0.00 -0.00 0.27 -0.06 -0.03 + 40 1 -0.33 0.35 0.10 -0.01 0.01 -0.01 -0.11 0.18 -0.19 + 41 1 -0.30 -0.24 -0.16 -0.15 -0.09 -0.07 0.05 -0.24 -0.08 + 42 1 -0.15 -0.12 0.09 0.11 0.01 0.05 -0.13 -0.16 0.18 + 43 1 -0.09 0.26 -0.27 0.05 -0.03 -0.20 -0.16 0.21 -0.06 + 94 95 96 + A A A + Frequencies -- 1467.2947 1481.7041 1524.6503 + Red. masses -- 1.3563 2.1784 3.9701 + Frc consts -- 1.7204 2.8178 5.4375 + IR Inten -- 51.2719 86.1625 28.0240 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.05 0.02 -0.00 0.01 -0.00 -0.02 -0.01 -0.00 + 2 6 -0.04 0.01 -0.01 0.00 -0.00 0.00 0.02 0.02 -0.01 + 3 6 0.05 0.02 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.01 + 4 6 0.01 -0.05 0.02 0.00 0.00 -0.00 -0.03 -0.01 -0.00 + 5 6 -0.06 -0.02 -0.01 0.01 0.00 0.00 0.00 0.02 -0.01 + 6 6 0.03 0.04 -0.01 -0.00 -0.00 0.00 0.03 -0.01 0.01 + 7 1 0.02 0.08 -0.03 0.00 -0.00 0.00 -0.06 -0.05 0.01 + 8 1 -0.11 0.06 -0.05 0.02 -0.00 0.01 -0.07 -0.00 -0.02 + 9 6 0.03 -0.02 0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 + 10 1 -0.31 -0.32 -0.12 0.03 0.04 0.05 0.01 -0.01 -0.03 + 11 1 -0.01 0.40 -0.37 0.02 -0.06 0.05 -0.02 0.01 0.00 + 12 1 -0.01 0.43 0.22 -0.02 -0.04 -0.03 0.01 -0.02 -0.01 + 13 1 0.11 0.15 -0.04 -0.01 -0.01 0.01 -0.05 -0.03 0.00 + 14 1 -0.05 0.06 -0.03 0.01 -0.01 0.00 -0.07 0.00 -0.02 + 15 53 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 16 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 17 28 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 18 7 -0.02 0.00 -0.01 -0.03 0.04 -0.04 -0.07 -0.04 -0.01 + 19 6 0.05 0.04 0.00 0.11 0.02 0.04 0.01 0.17 -0.09 + 20 6 0.00 -0.02 0.01 -0.03 -0.06 0.02 0.09 -0.06 0.07 + 21 6 -0.02 -0.01 -0.00 -0.03 0.06 -0.04 -0.06 -0.07 0.01 + 22 6 0.02 0.02 -0.00 0.10 0.03 0.03 -0.05 0.08 -0.06 + 23 6 0.00 -0.04 0.02 -0.01 -0.10 0.04 0.11 -0.10 0.10 + 24 6 0.02 -0.01 0.01 -0.10 0.03 -0.05 -0.03 0.16 -0.09 + 25 6 -0.02 0.01 -0.01 0.07 0.08 -0.01 0.05 -0.09 0.06 + 26 6 0.03 0.01 0.01 0.04 -0.06 0.04 -0.10 -0.03 -0.02 + 27 6 0.00 -0.01 0.01 -0.07 -0.00 -0.02 -0.02 0.13 -0.07 + 28 6 -0.04 -0.01 -0.01 0.07 0.10 -0.03 0.17 -0.09 0.09 + 29 7 0.01 0.01 -0.00 0.03 -0.05 0.03 -0.08 -0.05 -0.00 + 30 6 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.00 -0.07 0.03 + 31 1 -0.07 0.06 -0.06 -0.14 0.04 -0.08 -0.19 0.28 -0.23 + 32 1 -0.00 0.04 -0.02 -0.14 -0.14 0.01 0.10 0.30 -0.11 + 33 1 -0.07 0.01 -0.03 -0.34 -0.07 -0.11 0.02 0.11 -0.05 + 34 1 -0.02 0.01 -0.01 -0.19 -0.31 0.08 0.15 0.02 0.04 + 35 1 -0.08 0.01 -0.03 -0.17 -0.08 -0.02 0.37 -0.03 0.12 + 36 1 -0.04 0.08 -0.05 -0.00 -0.16 0.07 0.21 -0.32 0.20 + 37 6 -0.00 -0.01 0.00 0.01 -0.01 0.01 -0.07 0.03 -0.04 + 38 1 -0.06 -0.03 -0.12 -0.13 -0.05 -0.21 0.07 0.05 0.02 + 39 1 -0.13 0.03 0.01 -0.25 0.04 0.01 0.07 0.03 0.01 + 40 1 0.06 -0.09 0.09 0.13 -0.20 0.19 -0.07 0.03 -0.04 + 41 1 -0.01 0.13 0.05 0.02 -0.26 -0.08 0.07 0.09 0.03 + 42 1 0.09 0.09 -0.09 -0.14 -0.17 0.17 0.06 0.06 -0.02 + 43 1 0.08 -0.11 0.02 -0.17 0.26 -0.10 0.01 -0.10 0.06 + 97 98 99 + A A A + Frequencies -- 1529.4035 1531.3665 1645.7050 + Red. masses -- 2.8329 3.3739 7.0372 + Frc consts -- 3.9041 4.6616 11.2293 + IR Inten -- 54.1225 3.6287 0.3285 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.14 -0.05 -0.01 0.00 -0.00 0.00 0.10 -0.31 0.15 + 2 6 0.12 0.16 -0.04 0.00 -0.00 0.00 0.03 0.21 -0.08 + 3 6 0.07 -0.08 0.05 -0.00 0.00 -0.00 0.18 -0.16 0.11 + 4 6 -0.17 -0.05 -0.03 0.00 0.00 -0.00 -0.10 0.35 -0.17 + 5 6 0.02 0.11 -0.04 0.00 -0.00 0.00 -0.03 -0.22 0.08 + 6 6 0.17 -0.06 0.07 -0.00 0.00 -0.00 -0.18 0.16 -0.11 + 7 1 -0.39 -0.32 0.04 0.00 0.00 -0.00 -0.25 -0.03 -0.05 + 8 1 -0.41 -0.02 -0.10 0.01 -0.00 0.00 -0.28 -0.10 -0.03 + 9 6 0.06 0.02 0.01 -0.00 -0.00 -0.00 0.01 -0.03 0.01 + 10 1 0.01 -0.02 0.02 -0.00 0.01 0.02 0.20 0.15 0.05 + 11 1 0.01 0.01 0.01 0.01 -0.01 0.01 -0.05 -0.09 0.08 + 12 1 -0.01 0.02 -0.02 -0.01 0.00 -0.00 -0.12 -0.12 -0.09 + 13 1 -0.34 -0.22 0.01 0.00 -0.00 0.00 0.28 0.04 0.05 + 14 1 -0.45 0.03 -0.14 0.01 -0.00 0.00 0.28 0.11 0.04 + 15 53 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 16 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 17 28 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 18 7 0.01 0.00 0.00 -0.02 -0.06 0.02 -0.01 -0.01 0.00 + 19 6 0.00 -0.02 0.01 -0.10 0.09 -0.09 0.01 0.01 -0.00 + 20 6 -0.01 0.01 -0.01 0.12 -0.02 0.06 0.00 -0.02 0.01 + 21 6 0.01 0.01 -0.00 -0.06 -0.11 0.03 0.01 0.02 -0.01 + 22 6 0.00 -0.01 0.01 -0.08 0.04 -0.06 -0.01 -0.01 0.00 + 23 6 -0.01 0.01 -0.01 0.17 0.08 0.03 0.00 0.01 -0.00 + 24 6 0.00 -0.02 0.01 -0.15 -0.11 0.00 -0.02 0.00 -0.01 + 25 6 -0.01 0.01 -0.01 -0.00 0.09 -0.04 0.02 0.01 0.00 + 26 6 0.01 0.00 0.00 0.11 0.01 0.03 -0.04 -0.00 -0.01 + 27 6 0.00 -0.02 0.01 -0.03 -0.10 0.04 0.02 -0.01 0.01 + 28 6 -0.02 0.01 -0.01 -0.03 0.13 -0.07 -0.03 -0.01 -0.00 + 29 7 0.01 0.00 -0.00 0.06 -0.01 0.02 0.03 0.00 0.01 + 30 6 0.00 0.01 -0.00 0.01 -0.05 0.03 -0.00 -0.00 0.00 + 31 1 0.02 -0.03 0.02 -0.07 0.23 -0.15 -0.02 0.00 -0.01 + 32 1 -0.01 -0.03 0.01 0.15 0.34 -0.11 -0.01 -0.02 0.01 + 33 1 -0.00 -0.01 0.01 0.29 0.15 0.05 0.00 -0.01 0.00 + 34 1 -0.02 -0.01 -0.00 -0.22 -0.23 0.03 0.01 -0.02 0.01 + 35 1 -0.05 0.00 -0.01 -0.33 -0.01 -0.10 0.05 -0.00 0.01 + 36 1 -0.02 0.03 -0.02 -0.16 0.13 -0.10 0.01 0.02 -0.00 + 37 6 0.01 -0.00 0.00 0.03 -0.03 0.02 0.00 0.00 0.00 + 38 1 -0.01 -0.01 -0.01 0.10 0.03 0.13 0.00 0.00 0.00 + 39 1 -0.01 0.00 -0.00 0.15 -0.03 0.01 0.00 0.00 -0.00 + 40 1 0.01 -0.01 0.01 -0.10 0.13 -0.11 -0.00 -0.00 0.00 + 41 1 -0.02 -0.02 -0.01 -0.00 -0.15 -0.03 -0.00 -0.00 -0.00 + 42 1 -0.00 -0.01 0.01 -0.06 -0.10 0.09 -0.00 -0.00 -0.00 + 43 1 -0.00 0.01 -0.02 -0.08 0.15 -0.07 0.01 -0.01 0.01 + 100 101 102 + A A A + Frequencies -- 1649.3064 1659.8213 1678.6768 + Red. masses -- 7.5462 7.4864 6.6934 + Frc consts -- 12.0944 12.1520 11.1130 + IR Inten -- 4.1097 38.1994 4.3272 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.04 0.02 0.00 -0.01 0.01 0.11 0.05 0.01 + 2 6 0.00 0.02 -0.01 0.00 0.01 -0.00 -0.25 -0.14 -0.00 + 3 6 0.02 -0.02 0.01 0.00 -0.01 0.00 0.33 0.02 0.08 + 4 6 -0.01 0.04 -0.02 -0.00 0.01 -0.00 -0.25 -0.12 -0.02 + 5 6 -0.00 -0.02 0.01 -0.00 -0.01 0.00 0.28 0.21 -0.01 + 6 6 -0.02 0.02 -0.01 -0.00 0.01 -0.00 -0.25 -0.03 -0.05 + 7 1 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 0.11 0.22 -0.07 + 8 1 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.35 0.14 -0.15 + 9 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 0.02 0.01 + 10 1 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.02 -0.03 0.02 + 11 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.04 0.03 -0.01 + 12 1 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.02 0.05 0.01 + 13 1 0.03 0.00 0.01 0.01 0.01 0.00 -0.25 -0.30 0.06 + 14 1 0.03 0.01 0.00 0.01 0.00 0.00 0.17 -0.12 0.08 + 15 53 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 16 35 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 17 28 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 18 7 0.11 0.17 -0.04 -0.10 -0.16 0.04 -0.01 0.00 -0.01 + 19 6 -0.14 -0.16 0.02 0.17 0.12 0.01 0.03 -0.02 0.02 + 20 6 0.01 0.17 -0.08 -0.06 -0.11 0.03 -0.03 0.03 -0.03 + 21 6 -0.13 -0.28 0.08 0.17 0.26 -0.06 0.02 -0.00 0.01 + 22 6 0.15 0.13 -0.00 -0.23 -0.13 -0.03 -0.06 -0.01 -0.02 + 23 6 -0.05 -0.12 0.04 0.08 0.11 -0.02 0.05 0.01 0.02 + 24 6 0.13 -0.01 0.05 0.13 0.02 0.03 -0.01 -0.07 0.03 + 25 6 -0.17 -0.09 -0.01 -0.21 -0.16 0.01 0.03 0.07 -0.02 + 26 6 0.31 0.01 0.09 0.31 0.05 0.07 0.01 -0.04 0.02 + 27 6 -0.16 0.06 -0.08 -0.13 -0.01 -0.04 -0.03 0.07 -0.04 + 28 6 0.20 0.06 0.03 0.18 0.11 -0.00 0.01 -0.06 0.03 + 29 7 -0.20 -0.03 -0.05 -0.19 -0.03 -0.05 -0.01 0.02 -0.01 + 30 6 0.01 0.03 -0.01 -0.01 -0.01 0.00 -0.00 0.01 -0.00 + 31 1 0.18 0.02 0.07 -0.11 -0.10 0.01 0.03 -0.05 0.04 + 32 1 0.14 0.33 -0.10 -0.08 -0.30 0.12 0.03 -0.01 0.02 + 33 1 -0.12 0.08 -0.09 0.22 -0.04 0.11 0.08 0.03 0.02 + 34 1 -0.04 0.14 -0.07 0.03 0.22 -0.09 -0.08 -0.08 0.01 + 35 1 -0.35 -0.00 -0.10 -0.32 0.05 -0.12 -0.02 -0.04 0.01 + 36 1 -0.07 -0.16 0.05 -0.13 -0.07 -0.01 0.05 -0.08 0.05 + 37 6 -0.03 -0.00 -0.01 -0.02 -0.01 -0.00 -0.01 0.01 -0.00 + 38 1 -0.01 -0.04 0.03 -0.00 0.04 -0.04 -0.01 0.00 -0.01 + 39 1 0.00 -0.03 0.01 -0.02 0.04 -0.01 -0.01 0.01 -0.00 + 40 1 -0.01 0.06 -0.04 0.02 -0.07 0.06 0.01 -0.01 0.01 + 41 1 0.06 -0.01 0.02 0.06 -0.04 0.01 -0.01 0.02 -0.00 + 42 1 0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 0.02 -0.01 + 43 1 -0.06 0.04 -0.01 -0.06 0.06 -0.02 0.02 -0.03 0.01 + 103 104 105 + A A A + Frequencies -- 1680.6736 1685.5191 3054.6157 + Red. masses -- 6.1641 7.2170 1.0389 + Frc consts -- 10.2586 12.0802 5.7116 + IR Inten -- 27.5618 8.1992 19.6038 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 2 6 0.07 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 + 3 6 -0.09 -0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 + 4 6 0.07 0.03 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 + 5 6 -0.08 -0.06 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 + 6 6 0.07 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 + 7 1 -0.03 -0.06 0.02 0.00 0.01 -0.00 0.00 -0.00 0.00 + 8 1 0.09 -0.04 0.04 -0.01 0.00 -0.00 0.00 0.01 -0.00 + 9 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.04 0.03 0.01 + 10 1 0.01 0.01 -0.01 -0.00 0.00 0.01 -0.27 0.35 -0.11 + 11 1 -0.02 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.45 -0.49 + 12 1 0.00 -0.02 -0.00 -0.00 0.01 0.00 -0.20 -0.25 0.49 + 13 1 0.07 0.08 -0.02 -0.01 -0.01 0.00 0.00 -0.00 0.00 + 14 1 -0.05 0.03 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 + 15 53 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 + 16 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 17 28 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 18 7 -0.04 0.03 -0.03 -0.05 0.08 -0.06 -0.00 -0.00 0.00 + 19 6 0.13 -0.07 0.09 0.17 -0.10 0.12 -0.00 -0.00 -0.00 + 20 6 -0.13 0.12 -0.12 -0.17 0.19 -0.17 -0.00 -0.00 0.00 + 21 6 0.08 -0.04 0.05 0.07 -0.12 0.09 -0.00 0.00 0.00 + 22 6 -0.20 -0.02 -0.08 -0.21 0.04 -0.11 -0.00 0.00 0.00 + 23 6 0.19 -0.01 0.08 0.20 -0.15 0.16 0.00 0.00 -0.00 + 24 6 -0.05 -0.22 0.08 -0.08 0.21 -0.12 -0.00 0.00 -0.00 + 25 6 0.10 0.22 -0.07 -0.02 -0.17 0.07 -0.00 -0.00 0.00 + 26 6 0.01 -0.11 0.05 -0.08 0.09 -0.07 0.00 0.00 0.00 + 27 6 -0.08 0.22 -0.12 0.09 -0.20 0.12 -0.00 0.00 -0.00 + 28 6 0.02 -0.19 0.09 -0.02 0.17 -0.08 0.00 -0.00 0.00 + 29 7 -0.02 0.06 -0.03 0.05 -0.07 0.05 0.00 0.00 0.00 + 30 6 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.00 0.00 -0.00 + 31 1 0.13 -0.18 0.15 0.18 -0.22 0.19 -0.00 -0.00 -0.00 + 32 1 0.11 -0.01 0.05 0.18 0.08 0.04 0.00 -0.00 -0.00 + 33 1 0.29 0.10 0.08 0.24 0.16 0.02 0.00 -0.00 -0.00 + 34 1 -0.24 -0.28 0.04 0.18 0.11 0.01 0.00 -0.00 0.00 + 35 1 -0.04 -0.14 0.05 0.12 0.11 -0.01 0.00 0.00 -0.00 + 36 1 0.15 -0.24 0.15 -0.11 0.21 -0.13 0.00 -0.00 -0.00 + 37 6 -0.02 0.02 -0.02 0.02 -0.02 0.02 -0.00 0.00 -0.00 + 38 1 -0.03 0.01 -0.06 -0.04 0.02 -0.08 0.00 -0.00 -0.00 + 39 1 -0.05 0.03 -0.01 -0.07 0.04 -0.02 0.00 0.00 0.00 + 40 1 0.05 -0.06 0.05 0.06 -0.08 0.07 -0.00 -0.00 -0.00 + 41 1 -0.02 0.08 0.00 0.02 -0.07 -0.00 -0.01 -0.01 0.03 + 42 1 0.00 0.06 -0.05 -0.00 -0.05 0.05 0.01 -0.02 -0.02 + 43 1 0.05 -0.09 0.05 -0.04 0.08 -0.04 0.02 0.02 0.00 + 106 107 108 + A A A + Frequencies -- 3064.2043 3064.5339 3134.7440 + Red. masses -- 1.0384 1.0384 1.1017 + Frc consts -- 5.7447 5.7455 6.3786 + IR Inten -- 5.3247 6.6496 9.9860 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 + 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 5 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 7 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 8 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.02 -0.09 + 10 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.09 0.11 -0.05 + 11 1 -0.00 -0.00 -0.00 0.00 0.03 0.03 0.02 0.49 0.51 + 12 1 -0.00 -0.00 0.00 0.01 0.01 -0.02 -0.24 -0.31 0.56 + 13 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 15 53 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 16 35 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 17 28 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 18 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 21 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 22 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 25 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 29 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 + 30 6 -0.01 0.04 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 31 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 32 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 34 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 35 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 36 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 + 37 6 0.00 -0.00 0.00 -0.03 0.03 -0.02 0.00 -0.00 -0.00 + 38 1 0.47 -0.28 -0.19 0.03 -0.02 -0.01 0.00 -0.00 -0.00 + 39 1 0.08 0.14 0.61 0.01 0.01 0.04 0.00 0.00 0.00 + 40 1 -0.40 -0.30 -0.05 -0.03 -0.02 -0.00 0.00 0.00 0.00 + 41 1 0.01 0.01 -0.04 -0.16 -0.20 0.52 -0.00 -0.00 0.01 + 42 1 -0.01 0.04 0.03 0.15 -0.50 -0.36 -0.01 0.02 0.02 + 43 1 -0.03 -0.02 -0.00 0.40 0.30 0.05 0.01 0.01 0.00 + 109 110 111 + A A A + Frequencies -- 3149.1269 3150.1220 3170.6816 + Red. masses -- 1.1007 1.1011 1.1035 + Frc consts -- 6.4315 6.4374 6.5363 + IR Inten -- 1.7766 0.7780 4.6927 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 4 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 6 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 7 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 8 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 + 9 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.08 0.03 + 10 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.53 0.66 -0.22 + 11 1 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.14 0.17 + 12 1 0.01 0.02 -0.03 -0.00 -0.00 0.00 0.15 0.17 -0.35 + 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 + 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 15 53 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 16 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 17 28 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 18 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 20 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 21 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 + 22 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 23 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 24 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 + 27 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 29 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 30 6 0.00 -0.00 -0.00 0.03 -0.04 -0.07 -0.00 -0.00 -0.00 + 31 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 32 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 33 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 36 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 37 6 0.02 -0.03 -0.08 -0.00 0.00 0.00 0.00 0.00 0.00 + 38 1 -0.01 0.00 0.00 -0.57 0.33 0.20 0.00 -0.00 0.00 + 39 1 0.00 0.00 0.01 0.11 0.14 0.69 0.00 0.00 0.00 + 40 1 0.00 0.00 0.00 0.09 0.06 0.00 0.00 0.00 0.00 + 41 1 -0.18 -0.25 0.59 0.00 0.00 -0.01 0.00 0.01 -0.02 + 42 1 -0.17 0.58 0.39 0.00 -0.01 -0.00 0.01 -0.02 -0.01 + 43 1 0.12 0.08 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 + 112 113 114 + A A A + Frequencies -- 3183.3908 3184.6694 3197.4510 + Red. masses -- 1.1058 1.1059 1.0900 + Frc consts -- 6.6022 6.6082 6.5657 + IR Inten -- 10.8904 6.6066 4.3849 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 + 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.08 0.03 + 4 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 5 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 7 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.19 -0.18 0.12 + 8 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.25 0.87 -0.30 + 9 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 10 1 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 + 11 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 + 12 1 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 + 13 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 + 14 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 + 15 53 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 16 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 17 28 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 18 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 20 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 21 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 22 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 23 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 26 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 27 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 28 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 29 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 30 6 -0.09 -0.03 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 + 31 1 -0.03 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 32 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 35 1 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 + 36 1 -0.00 -0.00 -0.00 -0.04 -0.02 -0.00 -0.00 -0.00 -0.00 + 37 6 -0.00 -0.00 0.00 -0.06 -0.07 0.01 -0.00 -0.00 -0.00 + 38 1 0.34 -0.21 -0.14 -0.01 0.01 0.00 0.00 -0.00 -0.00 + 39 1 0.02 0.05 0.27 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 + 40 1 0.68 0.51 0.08 -0.02 -0.02 -0.00 0.00 0.00 0.00 + 41 1 0.00 0.01 -0.01 0.12 0.15 -0.42 -0.00 0.00 -0.00 + 42 1 -0.00 0.01 0.00 -0.07 0.19 0.15 -0.00 0.00 0.00 + 43 1 0.02 0.02 0.00 0.68 0.50 0.08 0.00 0.00 0.00 + 115 116 117 + A A A + Frequencies -- 3212.4588 3217.7437 3220.6304 + Red. masses -- 1.0914 1.0892 1.0894 + Frc consts -- 6.6363 6.6444 6.6577 + IR Inten -- 0.7502 1.1293 1.4582 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 5 6 -0.06 0.05 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 6 6 -0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 7 1 0.03 -0.03 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 8 1 -0.01 -0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 9 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 10 1 0.02 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 11 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 12 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 13 1 0.64 -0.61 0.38 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 14 1 0.06 0.23 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 15 53 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 16 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 17 28 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 18 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 19 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.00 + 21 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.06 0.02 -0.03 + 22 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 + 23 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 25 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 + 26 6 -0.00 -0.00 0.00 -0.01 -0.07 0.03 0.00 0.01 -0.00 + 27 6 0.00 0.00 0.00 0.03 0.02 0.00 -0.01 -0.00 -0.00 + 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 29 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 31 1 0.00 0.00 0.00 -0.04 -0.03 0.00 -0.34 -0.29 0.00 + 32 1 0.00 -0.00 0.00 0.09 -0.03 0.05 0.71 -0.20 0.40 + 33 1 -0.00 0.00 -0.00 -0.00 0.06 -0.03 -0.02 0.21 -0.11 + 34 1 0.00 -0.00 0.00 0.18 -0.10 0.10 0.01 -0.01 0.01 + 35 1 0.00 0.00 -0.00 0.08 0.77 -0.32 -0.01 -0.10 0.04 + 36 1 -0.00 -0.00 -0.00 -0.42 -0.22 -0.02 0.07 0.04 0.00 + 37 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 38 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 + 39 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 40 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 + 41 1 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 + 42 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 43 1 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 + 118 119 120 + A A A + Frequencies -- 3225.3718 3233.7844 3235.5225 + Red. masses -- 1.0959 1.0961 1.0959 + Frc consts -- 6.7170 6.7533 6.7597 + IR Inten -- 0.8967 3.2184 0.7294 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 2 6 -0.06 0.05 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 3 6 0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 + 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 + 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 + 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.08 0.03 + 7 1 0.64 -0.58 0.39 0.01 -0.01 0.00 0.02 -0.02 0.01 + 8 1 -0.08 -0.26 0.09 -0.00 0.00 -0.00 -0.01 -0.03 0.01 + 9 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 11 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 12 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 13 1 -0.03 0.03 -0.02 0.00 -0.00 0.00 -0.16 0.15 -0.10 + 14 1 -0.01 -0.05 0.02 -0.00 -0.00 0.00 0.24 0.89 -0.28 + 15 53 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 16 35 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 17 28 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 18 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 + 20 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 + 21 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 22 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 + 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 25 6 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 + 26 6 -0.00 -0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.00 + 27 6 0.00 0.00 0.00 -0.07 -0.03 -0.00 -0.00 -0.00 -0.00 + 28 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 29 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 30 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 31 1 0.00 0.00 -0.00 0.09 0.08 -0.00 0.01 0.01 -0.00 + 32 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 + 33 1 0.00 0.00 -0.00 -0.01 0.10 -0.05 -0.00 0.00 -0.00 + 34 1 -0.01 0.00 -0.00 0.23 -0.12 0.12 0.00 -0.00 0.00 + 35 1 0.00 0.00 -0.00 0.03 0.37 -0.16 -0.00 -0.00 0.00 + 36 1 -0.01 -0.00 -0.00 0.75 0.39 0.05 0.00 0.00 0.00 + 37 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 39 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 41 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 + 42 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 43 1 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.00 0.00 + 121 122 123 + A A A + Frequencies -- 3237.0094 3244.3748 3251.8467 + Red. masses -- 1.0961 1.0987 1.0950 + Frc consts -- 6.7670 6.8137 6.8224 + IR Inten -- 1.7779 0.0593 2.0414 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 + 6 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 7 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 8 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 9 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 10 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 12 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 13 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 14 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 15 53 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 16 35 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 17 28 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 18 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 20 6 -0.06 -0.05 0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 + 21 6 -0.03 0.01 -0.02 0.02 -0.01 0.01 0.02 -0.00 0.01 + 22 6 0.00 -0.02 0.01 0.00 -0.05 0.02 0.00 -0.06 0.03 + 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 24 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 25 6 -0.01 0.00 -0.00 -0.05 0.02 -0.03 0.05 -0.02 0.02 + 26 6 0.00 0.01 -0.00 0.00 0.02 -0.01 -0.00 -0.02 0.01 + 27 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 + 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 29 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 30 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 + 31 1 0.64 0.56 -0.01 -0.15 -0.13 0.00 -0.06 -0.05 0.00 + 32 1 0.30 -0.09 0.17 -0.26 0.07 -0.15 -0.18 0.05 -0.10 + 33 1 -0.02 0.28 -0.15 -0.03 0.50 -0.27 -0.04 0.62 -0.33 + 34 1 0.06 -0.03 0.03 0.53 -0.28 0.29 -0.51 0.27 -0.28 + 35 1 -0.01 -0.11 0.05 -0.03 -0.26 0.11 0.02 0.16 -0.06 + 36 1 -0.12 -0.06 -0.01 -0.12 -0.06 -0.01 0.05 0.02 0.00 + 37 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 38 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 39 1 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 + 40 1 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 41 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 42 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 1 and mass 1.00783 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 6 and mass 12.00000 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 1 and mass 1.00783 + Atom 12 has atomic number 1 and mass 1.00783 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 1 and mass 1.00783 + Atom 15 has atomic number 53 and mass 126.90040 + Atom 16 has atomic number 35 and mass 78.91834 + Atom 17 has atomic number 28 and mass 57.93535 + Atom 18 has atomic number 7 and mass 14.00307 + Atom 19 has atomic number 6 and mass 12.00000 + Atom 20 has atomic number 6 and mass 12.00000 + Atom 21 has atomic number 6 and mass 12.00000 + Atom 22 has atomic number 6 and mass 12.00000 + Atom 23 has atomic number 6 and mass 12.00000 + Atom 24 has atomic number 6 and mass 12.00000 + Atom 25 has atomic number 6 and mass 12.00000 + Atom 26 has atomic number 6 and mass 12.00000 + Atom 27 has atomic number 6 and mass 12.00000 + Atom 28 has atomic number 6 and mass 12.00000 + Atom 29 has atomic number 7 and mass 14.00307 + Atom 30 has atomic number 6 and mass 12.00000 + Atom 31 has atomic number 1 and mass 1.00783 + Atom 32 has atomic number 1 and mass 1.00783 + Atom 33 has atomic number 1 and mass 1.00783 + Atom 34 has atomic number 1 and mass 1.00783 + Atom 35 has atomic number 1 and mass 1.00783 + Atom 36 has atomic number 1 and mass 1.00783 + Atom 37 has atomic number 6 and mass 12.00000 + Atom 38 has atomic number 1 and mass 1.00783 + Atom 39 has atomic number 1 and mass 1.00783 + Atom 40 has atomic number 1 and mass 1.00783 + Atom 41 has atomic number 1 and mass 1.00783 + Atom 42 has atomic number 1 and mass 1.00783 + Atom 43 has atomic number 1 and mass 1.00783 + Molecular mass: 538.90891 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- ****************************** + X 0.98252 0.17167 0.07197 + Y -0.17453 0.98401 0.03547 + Z -0.06473 -0.04742 0.99678 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.00846 0.00638 0.00568 + Rotational constants (GHZ): 0.17621 0.13301 0.11843 + Zero-point vibrational energy 881729.8 (Joules/Mol) + 210.73847 (Kcal/Mol) + Warning -- explicit consideration of 38 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 20.69 34.97 55.85 59.51 66.07 + (Kelvin) 81.09 89.73 100.74 104.88 117.81 + 139.22 151.22 172.21 192.33 206.09 + 229.49 270.33 277.08 281.80 299.68 + 337.24 367.82 379.88 421.40 441.06 + 459.30 505.25 520.74 599.08 620.56 + 656.80 662.24 713.03 713.87 773.14 + 835.46 836.13 853.71 924.77 926.03 + 937.96 1033.47 1038.43 1082.99 1090.92 + 1137.74 1173.73 1182.01 1213.06 1217.56 + 1222.36 1321.01 1323.36 1354.81 1394.73 + 1428.00 1433.99 1441.43 1455.25 1460.32 + 1470.04 1487.01 1494.03 1498.64 1501.92 + 1509.34 1510.23 1578.77 1603.82 1627.77 + 1628.98 1667.55 1705.92 1719.72 1726.12 + 1800.43 1821.00 1845.07 1880.35 1953.30 + 1954.94 1977.05 1977.68 1995.57 1999.47 + 2003.76 2062.08 2064.68 2065.81 2070.83 + 2074.61 2096.22 2105.07 2111.11 2131.84 + 2193.63 2200.47 2203.29 2367.80 2372.98 + 2388.11 2415.24 2418.11 2425.09 4394.91 + 4408.71 4409.18 4510.20 4530.89 4532.32 + 4561.90 4580.19 4582.03 4600.42 4622.01 + 4629.62 4633.77 4640.59 4652.69 4655.20 + 4657.33 4667.93 4678.68 + + Zero-point correction= 0.335833 (Hartree/Particle) + Thermal correction to Energy= 0.361208 + Thermal correction to Enthalpy= 0.362153 + Thermal correction to Gibbs Free Energy= 0.275218 + Sum of electronic and zero-point Energies= -5222.924424 + Sum of electronic and thermal Energies= -5222.899049 + Sum of electronic and thermal Enthalpies= -5222.898104 + Sum of electronic and thermal Free Energies= -5222.985039 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 226.662 90.564 182.969 + Electronic 0.000 0.000 1.377 + Translational 0.889 2.981 44.739 + Rotational 0.889 2.981 36.003 + Vibrational 224.884 84.602 100.850 + Vibration 1 0.593 1.986 7.289 + Vibration 2 0.593 1.985 6.247 + Vibration 3 0.594 1.981 5.319 + Vibration 4 0.594 1.981 5.193 + Vibration 5 0.595 1.979 4.986 + Vibration 6 0.596 1.975 4.581 + Vibration 7 0.597 1.972 4.381 + Vibration 8 0.598 1.968 4.153 + Vibration 9 0.599 1.967 4.074 + Vibration 10 0.600 1.962 3.845 + Vibration 11 0.603 1.951 3.518 + Vibration 12 0.605 1.945 3.357 + Vibration 13 0.609 1.933 3.105 + Vibration 14 0.613 1.920 2.892 + Vibration 15 0.616 1.910 2.760 + Vibration 16 0.621 1.892 2.556 + Vibration 17 0.633 1.856 2.249 + Vibration 18 0.635 1.850 2.203 + Vibration 19 0.636 1.846 2.172 + Vibration 20 0.642 1.828 2.059 + Vibration 21 0.654 1.788 1.845 + Vibration 22 0.666 1.753 1.691 + Vibration 23 0.671 1.739 1.635 + Vibration 24 0.688 1.687 1.457 + Vibration 25 0.697 1.661 1.381 + Vibration 26 0.705 1.637 1.314 + Vibration 27 0.728 1.573 1.161 + Vibration 28 0.736 1.551 1.114 + Vibration 29 0.780 1.435 0.904 + Vibration 30 0.792 1.402 0.854 + Vibration 31 0.815 1.347 0.776 + Vibration 32 0.818 1.338 0.765 + Vibration 33 0.851 1.260 0.669 + Vibration 34 0.852 1.259 0.668 + Vibration 35 0.892 1.167 0.571 + Vibration 36 0.937 1.073 0.484 + Vibration 37 0.938 1.072 0.483 + Vibration 38 0.951 1.046 0.461 + Q Log10(Q) Ln(Q) + Total Bot 0.256167-126 -126.591477 -291.487647 + Total V=0 0.760161D+28 27.880906 64.198158 + Vib (Bot) 0.158120-142 -142.801013 -328.811484 + Vib (Bot) 1 0.144046D+02 1.158502 2.667549 + Vib (Bot) 2 0.852077D+01 0.930479 2.142507 + Vib (Bot) 3 0.533095D+01 0.726805 1.673529 + Vib (Bot) 4 0.500184D+01 0.699130 1.609807 + Vib (Bot) 5 0.450369D+01 0.653569 1.504898 + Vib (Bot) 6 0.366566D+01 0.564153 1.299010 + Vib (Bot) 7 0.331039D+01 0.519879 1.197065 + Vib (Bot) 8 0.294551D+01 0.469160 1.080282 + Vib (Bot) 9 0.282809D+01 0.451493 1.039602 + Vib (Bot) 10 0.251439D+01 0.400433 0.922031 + Vib (Bot) 11 0.212220D+01 0.326787 0.752456 + Vib (Bot) 12 0.195070D+01 0.290191 0.668189 + Vib (Bot) 13 0.170744D+01 0.232345 0.534994 + Vib (Bot) 14 0.152360D+01 0.182872 0.421079 + Vib (Bot) 15 0.141831D+01 0.151770 0.349463 + Vib (Bot) 16 0.126768D+01 0.103011 0.237191 + Vib (Bot) 17 0.106604D+01 0.027773 0.063951 + Vib (Bot) 18 0.103829D+01 0.016318 0.037574 + Vib (Bot) 19 0.101964D+01 0.008447 0.019449 + Vib (Bot) 20 0.954233D+00 -0.020345 -0.046847 + Vib (Bot) 21 0.838653D+00 -0.076418 -0.175958 + Vib (Bot) 22 0.761387D+00 -0.118394 -0.272613 + Vib (Bot) 23 0.734182D+00 -0.134196 -0.308998 + Vib (Bot) 24 0.651893D+00 -0.185824 -0.427875 + Vib (Bot) 25 0.618072D+00 -0.208961 -0.481150 + Vib (Bot) 26 0.589141D+00 -0.229781 -0.529090 + Vib (Bot) 27 0.524994D+00 -0.279846 -0.644368 + Vib (Bot) 28 0.505771D+00 -0.296046 -0.681672 + Vib (Bot) 29 0.422868D+00 -0.373795 -0.860695 + Vib (Bot) 30 0.403560D+00 -0.394092 -0.907430 + Vib (Bot) 31 0.373669D+00 -0.427513 -0.984386 + Vib (Bot) 32 0.369448D+00 -0.432447 -0.995745 + Vib (Bot) 33 0.332933D+00 -0.477643 -1.099813 + Vib (Bot) 34 0.332374D+00 -0.478373 -1.101494 + Vib (Bot) 35 0.295575D+00 -0.529332 -1.218833 + Vib (Bot) 36 0.262245D+00 -0.581293 -1.338476 + Vib (Bot) 37 0.261915D+00 -0.581839 -1.339734 + Vib (Bot) 38 0.253370D+00 -0.596244 -1.372904 + Vib (V=0) 0.469212D+12 11.671369 26.874320 + Vib (V=0) 1 0.149133D+02 1.173574 2.702253 + Vib (V=0) 2 0.903543D+01 0.955949 2.201154 + Vib (V=0) 3 0.585435D+01 0.767478 1.767184 + Vib (V=0) 4 0.552677D+01 0.742472 1.709604 + Vib (V=0) 5 0.503136D+01 0.701686 1.615691 + Vib (V=0) 6 0.419961D+01 0.623209 1.434991 + Vib (V=0) 7 0.384793D+01 0.585227 1.347536 + Vib (V=0) 8 0.348765D+01 0.542532 1.249227 + Vib (V=0) 9 0.337195D+01 0.527881 1.215491 + Vib (V=0) 10 0.306362D+01 0.486235 1.119599 + Vib (V=0) 11 0.268031D+01 0.428185 0.985933 + Vib (V=0) 12 0.251376D+01 0.400324 0.921781 + Vib (V=0) 13 0.227914D+01 0.357771 0.823799 + Vib (V=0) 14 0.210355D+01 0.322953 0.743626 + Vib (V=0) 15 0.200386D+01 0.301867 0.695075 + Vib (V=0) 16 0.186273D+01 0.270149 0.622041 + Vib (V=0) 17 0.167747D+01 0.224655 0.517288 + Vib (V=0) 18 0.165241D+01 0.218117 0.502233 + Vib (V=0) 19 0.163563D+01 0.213686 0.492030 + Vib (V=0) 20 0.157729D+01 0.197912 0.455710 + Vib (V=0) 21 0.147639D+01 0.169201 0.389601 + Vib (V=0) 22 0.141088D+01 0.149491 0.344217 + Vib (V=0) 23 0.138827D+01 0.142474 0.328059 + Vib (V=0) 24 0.132156D+01 0.121088 0.278815 + Vib (V=0) 25 0.129499D+01 0.112267 0.258505 + Vib (V=0) 26 0.127271D+01 0.104731 0.241152 + Vib (V=0) 27 0.122500D+01 0.088135 0.202937 + Vib (V=0) 28 0.121120D+01 0.083216 0.191611 + Vib (V=0) 29 0.115484D+01 0.062522 0.143963 + Vib (V=0) 30 0.114254D+01 0.057872 0.133256 + Vib (V=0) 31 0.112420D+01 0.050844 0.117074 + Vib (V=0) 32 0.112168D+01 0.049871 0.114832 + Vib (V=0) 33 0.110070D+01 0.041670 0.095949 + Vib (V=0) 34 0.110039D+01 0.041548 0.095668 + Vib (V=0) 35 0.108083D+01 0.033758 0.077730 + Vib (V=0) 36 0.106460D+01 0.027186 0.062599 + Vib (V=0) 37 0.106445D+01 0.027124 0.062455 + Vib (V=0) 38 0.106053D+01 0.025524 0.058771 + Electronic 0.200000D+01 0.301030 0.693147 + Translational 0.491730D+09 8.691727 20.013441 + Rotational 0.164733D+08 7.216780 16.617250 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000010998 0.000000763 -0.000003820 + 2 6 -0.000001008 -0.000002824 0.000004185 + 3 6 0.000011592 0.000001579 0.000004050 + 4 6 0.000010148 -0.000004404 -0.000001981 + 5 6 -0.000013342 0.000005393 -0.000004179 + 6 6 0.000015920 0.000007793 0.000002855 + 7 1 0.000001775 0.000001062 -0.000004571 + 8 1 -0.000000833 0.000002326 -0.000003356 + 9 6 -0.000001611 -0.000005687 -0.000005165 + 10 1 0.000001911 0.000002092 0.000001310 + 11 1 -0.000000099 0.000001253 0.000004286 + 12 1 0.000003172 0.000001695 0.000001953 + 13 1 -0.000000003 -0.000007313 0.000003695 + 14 1 -0.000020846 -0.000005377 0.000003345 + 15 53 -0.000004819 0.000000044 -0.000003130 + 16 35 -0.000001889 0.000000979 0.000007787 + 17 28 -0.000001981 0.000009505 -0.000009359 + 18 7 -0.000000588 -0.000013779 0.000007200 + 19 6 -0.000004525 0.000004543 -0.000004416 + 20 6 0.000000290 -0.000002992 -0.000000115 + 21 6 0.000000441 0.000000636 -0.000001417 + 22 6 -0.000003756 0.000001065 -0.000001424 + 23 6 0.000001587 0.000001372 0.000001605 + 24 6 -0.000002062 0.000003226 -0.000000131 + 25 6 -0.000002334 0.000000324 -0.000000448 + 26 6 0.000001936 0.000001552 -0.000000241 + 27 6 -0.000000853 0.000001047 0.000003318 + 28 6 0.000002999 0.000003151 -0.000004636 + 29 7 0.000001691 -0.000010240 0.000000655 + 30 6 -0.000000424 0.000000002 0.000000818 + 31 1 -0.000000286 -0.000001355 -0.000000618 + 32 1 -0.000000856 -0.000000330 -0.000001028 + 33 1 -0.000000867 -0.000000288 -0.000000021 + 34 1 -0.000000171 -0.000000186 -0.000000425 + 35 1 -0.000000506 0.000000725 -0.000000054 + 36 1 -0.000000250 0.000000794 0.000000083 + 37 6 -0.000002357 0.000000394 0.000000139 + 38 1 0.000000449 -0.000000481 -0.000001311 + 39 1 -0.000000133 -0.000000748 -0.000000071 + 40 1 0.000000165 -0.000001506 0.000000183 + 41 1 -0.000000628 0.000001992 0.000001419 + 42 1 0.000002637 0.000001715 0.000001840 + 43 1 -0.000000688 0.000000491 0.000001191 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000020846 RMS 0.000004427 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Leave Link 716 at Tue Dec 19 08:38:03 2023, MaxMem= 4718592000 cpu: 4.5 elap: 0.2 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Red2BG is reusing G-inverse. + Internal Forces: Max 0.000021904 RMS 0.000002855 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.00037 0.00072 0.00118 0.00121 0.00253 + Eigenvalues --- 0.00526 0.00572 0.00804 0.00941 0.01055 + Eigenvalues --- 0.01199 0.01276 0.01437 0.01535 0.01584 + Eigenvalues --- 0.01703 0.01747 0.01802 0.01872 0.01970 + Eigenvalues --- 0.02070 0.02154 0.02184 0.02213 0.02265 + Eigenvalues --- 0.02289 0.02366 0.02419 0.02435 0.02478 + Eigenvalues --- 0.02585 0.02614 0.02830 0.02892 0.03042 + Eigenvalues --- 0.03962 0.05147 0.05175 0.05440 0.05448 + Eigenvalues --- 0.05485 0.05642 0.06584 0.07270 0.07298 + Eigenvalues --- 0.09370 0.09989 0.10510 0.10627 0.10913 + Eigenvalues --- 0.11203 0.11281 0.11532 0.11543 0.11781 + Eigenvalues --- 0.11844 0.11898 0.11916 0.12166 0.12192 + Eigenvalues --- 0.12414 0.13311 0.13908 0.13964 0.14021 + Eigenvalues --- 0.14130 0.14214 0.14736 0.16792 0.17743 + Eigenvalues --- 0.17874 0.18761 0.19099 0.19342 0.19568 + Eigenvalues --- 0.19755 0.19806 0.19967 0.20546 0.21845 + Eigenvalues --- 0.22527 0.22977 0.30093 0.30665 0.30958 + Eigenvalues --- 0.32534 0.33285 0.33570 0.33613 0.34133 + Eigenvalues --- 0.34490 0.34504 0.34615 0.34979 0.34991 + Eigenvalues --- 0.35159 0.35345 0.35388 0.36147 0.36463 + Eigenvalues --- 0.36582 0.36598 0.36638 0.36823 0.36847 + Eigenvalues --- 0.36920 0.37029 0.37540 0.40486 0.42422 + Eigenvalues --- 0.43511 0.44546 0.45934 0.46418 0.48748 + Eigenvalues --- 0.48874 0.49023 0.49194 0.50777 0.51150 + Eigenvalues --- 0.53146 0.55990 0.56205 + Angle between quadratic step and forces= 77.19 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00110691 RMS(Int)= 0.00000081 + Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000002 + ITry= 1 IFail=0 DXMaxC= 5.53D-03 DCOld= 1.00D+10 DXMaxT= 2.00D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63857 0.00000 0.00000 -0.00002 -0.00002 2.63855 + R2 2.63222 0.00000 0.00000 0.00003 0.00003 2.63225 + R3 3.94025 0.00001 0.00000 0.00003 0.00003 3.94028 + R4 7.03625 0.00001 0.00000 0.00137 0.00137 7.03762 + R5 2.62927 0.00000 0.00000 0.00002 0.00002 2.62930 + R6 2.06255 0.00000 0.00000 0.00001 0.00001 2.06256 + R7 2.64833 0.00001 0.00000 -0.00000 -0.00000 2.64833 + R8 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 + R9 2.64033 0.00002 0.00000 0.00005 0.00005 2.64038 + R10 2.83509 0.00000 0.00000 -0.00000 -0.00000 2.83509 + R11 2.63710 0.00000 0.00000 -0.00002 -0.00002 2.63708 + R12 2.06528 0.00001 0.00000 0.00002 0.00002 2.06530 + R13 2.06131 0.00002 0.00000 0.00006 0.00006 2.06137 + R14 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 + R15 2.08306 -0.00000 0.00000 0.00000 0.00000 2.08306 + R16 2.08078 0.00000 0.00000 -0.00000 -0.00000 2.08078 + R17 8.90914 -0.00000 0.00000 0.00185 0.00185 8.91099 + R18 4.33577 0.00000 0.00000 0.00002 0.00002 4.33579 + R19 3.73860 -0.00001 0.00000 -0.00017 -0.00017 3.73843 + R20 3.74403 -0.00000 0.00000 0.00008 0.00008 3.74411 + R21 2.53820 0.00000 0.00000 0.00002 0.00002 2.53822 + R22 2.54513 0.00000 0.00000 0.00001 0.00001 2.54514 + R23 2.64108 -0.00000 0.00000 -0.00001 -0.00001 2.64107 + R24 2.81835 -0.00000 0.00000 0.00000 0.00000 2.81836 + R25 2.62669 0.00000 0.00000 0.00000 0.00000 2.62670 + R26 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 + R27 2.62635 -0.00000 0.00000 -0.00001 -0.00001 2.62635 + R28 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 + R29 2.63417 0.00000 0.00000 0.00000 0.00000 2.63417 + R30 2.05902 -0.00000 0.00000 -0.00000 -0.00000 2.05902 + R31 2.79059 0.00000 0.00000 0.00000 0.00000 2.79059 + R32 2.63591 -0.00000 0.00000 -0.00000 -0.00000 2.63590 + R33 2.54324 0.00000 0.00000 0.00001 0.00001 2.54325 + R34 2.62513 0.00000 0.00000 0.00001 0.00001 2.62514 + R35 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 + R36 2.62880 0.00000 0.00000 -0.00001 -0.00001 2.62879 + R37 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 + R38 2.64029 -0.00000 0.00000 0.00000 0.00000 2.64029 + R39 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 + R40 2.53845 -0.00000 0.00000 -0.00001 -0.00001 2.53844 + R41 2.81844 0.00000 0.00000 0.00001 0.00001 2.81845 + R42 2.07955 -0.00000 0.00000 -0.00000 -0.00000 2.07955 + R43 2.08127 -0.00000 0.00000 0.00000 0.00000 2.08127 + R44 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 + R45 2.07915 -0.00000 0.00000 -0.00001 -0.00001 2.07914 + R46 2.08125 0.00000 0.00000 0.00002 0.00002 2.08127 + R47 2.07372 -0.00000 0.00000 0.00000 0.00000 2.07372 + A1 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 + A2 2.08819 0.00000 0.00000 0.00004 0.00004 2.08823 + A3 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Non-Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3963 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.3929 -DE/DX = 0.0 ! + ! R3 R(1,15) 2.0851 -DE/DX = 0.0 ! + ! R4 R(1,17) 3.7241 -DE/DX = 0.0 ! + ! R5 R(2,3) 1.3914 -DE/DX = 0.0 ! + ! R6 R(2,7) 1.0915 -DE/DX = 0.0 ! + ! R7 R(3,4) 1.4014 -DE/DX = 0.0 ! + ! R8 R(3,8) 1.0937 -DE/DX = 0.0 ! + ! R9 R(4,5) 1.3972 -DE/DX = 0.0 ! + ! R10 R(4,9) 1.5003 -DE/DX = 0.0 ! + ! R11 R(5,6) 1.3955 -DE/DX = 0.0 ! + ! R12 R(5,13) 1.0929 -DE/DX = 0.0 ! + ! R13 R(6,14) 1.0908 -DE/DX = 0.0 ! + ! R14 R(9,10) 1.0985 -DE/DX = 0.0 ! + ! R15 R(9,11) 1.1023 -DE/DX = 0.0 ! + ! R16 R(9,12) 1.1011 -DE/DX = 0.0 ! + ! R17 R(15,17) 4.7155 -DE/DX = 0.0 ! + ! R18 R(16,17) 2.2944 -DE/DX = 0.0 ! + ! R19 R(17,18) 1.9783 -DE/DX = 0.0 ! + ! R20 R(17,29) 1.9813 -DE/DX = 0.0 ! + ! R21 R(18,19) 1.3432 -DE/DX = 0.0 ! + ! R22 R(18,23) 1.3468 -DE/DX = 0.0 ! + ! R23 R(19,20) 1.3976 -DE/DX = 0.0 ! + ! R24 R(19,30) 1.4914 -DE/DX = 0.0 ! + ! R25 R(20,21) 1.39 -DE/DX = 0.0 ! + ! R26 R(20,31) 1.0911 -DE/DX = 0.0 ! + ! R27 R(21,22) 1.3898 -DE/DX = 0.0 ! + ! R28 R(21,32) 1.092 -DE/DX = 0.0 ! + ! R29 R(22,23) 1.3939 -DE/DX = 0.0 ! + ! R30 R(22,33) 1.0896 -DE/DX = 0.0 ! + ! R31 R(23,24) 1.4767 -DE/DX = 0.0 ! + ! R32 R(24,25) 1.3949 -DE/DX = 0.0 ! + ! R33 R(24,29) 1.3458 -DE/DX = 0.0 ! + ! R34 R(25,26) 1.3892 -DE/DX = 0.0 ! + ! R35 R(25,34) 1.0896 -DE/DX = 0.0 ! + ! R36 R(26,27) 1.3911 -DE/DX = 0.0 ! + ! R37 R(26,35) 1.0922 -DE/DX = 0.0 ! + ! R38 R(27,28) 1.3972 -DE/DX = 0.0 ! + ! R39 R(27,36) 1.0913 -DE/DX = 0.0 ! + ! R40 R(28,29) 1.3433 -DE/DX = 0.0 ! + ! R41 R(28,37) 1.4915 -DE/DX = 0.0 ! + ! R42 R(30,38) 1.1005 -DE/DX = 0.0 ! + ! R43 R(30,39) 1.1014 -DE/DX = 0.0 ! + ! R44 R(30,40) 1.0974 -DE/DX = 0.0 ! + ! R45 R(37,41) 1.1002 -DE/DX = 0.0 ! + ! R46 R(37,42) 1.1014 -DE/DX = 0.0 ! + ! R47 R(37,43) 1.0974 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 120.4627 -DE/DX = 0.0 ! + ! A2 A(2,1,15) 119.6467 -DE/DX = 0.0 ! + ! A3 A(2,1,17) 108.608 -DE/DX = 0.0 ! + ! A4 A(6,1,15) 119.8895 -DE/DX = 0.0 ! + ! A5 A(6,1,17) 55.2271 -DE/DX = 0.0 ! + ! A6 A(1,2,3) 119.3319 -DE/DX = 0.0 ! + ! A7 A(1,2,7) 120.4332 -DE/DX = 0.0 ! + ! A8 A(3,2,7) 120.2335 -DE/DX = 0.0 ! + ! A9 A(2,3,4) 121.4232 -DE/DX = 0.0 ! + ! A10 A(2,3,8) 119.0249 -DE/DX = 0.0 ! + ! A11 A(4,3,8) 119.5508 -DE/DX = 0.0 ! + ! A12 A(3,4,5) 118.0011 -DE/DX = 0.0 ! + ! A13 A(3,4,9) 120.6106 -DE/DX = 0.0 ! + ! A14 A(5,4,9) 121.3855 -DE/DX = 0.0 ! + ! A15 A(4,5,6) 121.4696 -DE/DX = 0.0 ! + ! A16 A(4,5,13) 120.3028 -DE/DX = 0.0 ! + ! A17 A(6,5,13) 118.2209 -DE/DX = 0.0 ! + ! A18 A(1,6,5) 119.2713 -DE/DX = 0.0 ! + ! A19 A(1,6,14) 121.2697 -DE/DX = 0.0 ! + ! A20 A(5,6,14) 119.4586 -DE/DX = 0.0 ! + ! A21 A(4,9,10) 111.5573 -DE/DX = 0.0 ! + ! A22 A(4,9,11) 110.9111 -DE/DX = 0.0 ! + ! A23 A(4,9,12) 111.3209 -DE/DX = 0.0 ! + ! A24 A(10,9,11) 107.5763 -DE/DX = 0.0 ! + ! A25 A(10,9,12) 108.2498 -DE/DX = 0.0 ! + ! A26 A(11,9,12) 107.0292 -DE/DX = 0.0 ! + ! A27 A(1,17,16) 110.5252 -DE/DX = 0.0 ! + ! A28 A(1,17,18) 70.8217 -DE/DX = 0.0 ! + ! A29 A(1,17,29) 75.6707 -DE/DX = 0.0 ! + ! A30 A(15,17,16) 113.5117 -DE/DX = 0.0 ! + ! A31 A(15,17,18) 51.0477 -DE/DX = 0.0 ! + ! A32 A(15,17,29) 89.4255 -DE/DX = 0.0 ! + ! A33 A(16,17,18) 139.2048 -DE/DX = 0.0 ! + ! A34 A(16,17,29) 138.7036 -DE/DX = 0.0 ! + ! A35 A(18,17,29) 82.0168 -DE/DX = 0.0 ! + ! A36 A(17,18,19) 125.3665 -DE/DX = 0.0 ! + ! A37 A(17,18,23) 114.2189 -DE/DX = 0.0 ! + ! A38 A(19,18,23) 120.4065 -DE/DX = 0.0 ! + ! A39 A(18,19,20) 120.4933 -DE/DX = 0.0 ! + ! A40 A(18,19,30) 117.2467 -DE/DX = 0.0 ! + ! A41 A(20,19,30) 122.2563 -DE/DX = 0.0 ! + ! A42 A(19,20,21) 119.6718 -DE/DX = 0.0 ! + ! A43 A(19,20,31) 119.3734 -DE/DX = 0.0 ! + ! A44 A(21,20,31) 120.9524 -DE/DX = 0.0 ! + ! A45 A(20,21,22) 119.1274 -DE/DX = 0.0 ! + ! A46 A(20,21,32) 120.5386 -DE/DX = 0.0 ! + ! A47 A(22,21,32) 120.3335 -DE/DX = 0.0 ! + ! A48 A(21,22,23) 118.6354 -DE/DX = 0.0 ! + ! A49 A(21,22,33) 120.5629 -DE/DX = 0.0 ! + ! A50 A(23,22,33) 120.7988 -DE/DX = 0.0 ! + ! A51 A(18,23,22) 121.6546 -DE/DX = 0.0 ! + ! A52 A(18,23,24) 114.5946 -DE/DX = 0.0 ! + ! A53 A(22,23,24) 123.7339 -DE/DX = 0.0 ! + ! A54 A(23,24,25) 123.7967 -DE/DX = 0.0 ! + ! A55 A(23,24,29) 114.5716 -DE/DX = 0.0 ! + ! A56 A(25,24,29) 121.6221 -DE/DX = 0.0 ! + ! A57 A(24,25,26) 118.632 -DE/DX = 0.0 ! + ! A58 A(24,25,34) 120.7502 -DE/DX = 0.0 ! + ! A59 A(26,25,34) 120.6175 -DE/DX = 0.0 ! + ! A60 A(25,26,27) 119.1487 -DE/DX = 0.0 ! + ! A61 A(25,26,35) 120.3384 -DE/DX = 0.0 ! + ! A62 A(27,26,35) 120.5121 -DE/DX = 0.0 ! + ! A63 A(26,27,28) 119.6172 -DE/DX = 0.0 ! + ! A64 A(26,27,36) 120.9436 -DE/DX = 0.0 ! + ! A65 A(28,27,36) 119.4388 -DE/DX = 0.0 ! + ! A66 A(27,28,29) 120.5122 -DE/DX = 0.0 ! + ! A67 A(27,28,37) 122.2971 -DE/DX = 0.0 ! + ! A68 A(29,28,37) 117.1792 -DE/DX = 0.0 ! + ! A69 A(17,29,24) 113.9999 -DE/DX = 0.0 ! + ! A70 A(17,29,28) 125.3208 -DE/DX = 0.0 ! + ! A71 A(24,29,28) 120.4489 -DE/DX = 0.0 ! + ! A72 A(19,30,38) 110.7533 -DE/DX = 0.0 ! + ! A73 A(19,30,39) 109.9909 -DE/DX = 0.0 ! + ! A74 A(19,30,40) 111.4948 -DE/DX = 0.0 ! + ! A75 A(38,30,39) 105.8807 -DE/DX = 0.0 ! + ! A76 A(38,30,40) 109.532 -DE/DX = 0.0 ! + ! A77 A(39,30,40) 109.0211 -DE/DX = 0.0 ! + ! A78 A(28,37,41) 110.5905 -DE/DX = 0.0 ! + ! A79 A(28,37,42) 109.9923 -DE/DX = 0.0 ! + ! A80 A(28,37,43) 111.6186 -DE/DX = 0.0 ! + ! A81 A(41,37,42) 105.7009 -DE/DX = 0.0 ! + ! A82 A(41,37,43) 109.8607 -DE/DX = 0.0 ! + ! A83 A(42,37,43) 108.8949 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 1.4738 -DE/DX = 0.0 ! + ! D2 D(6,1,2,7) -178.9753 -DE/DX = 0.0 ! + ! D3 D(15,1,2,3) -178.1495 -DE/DX = 0.0 ! + ! D4 D(15,1,2,7) 1.4015 -DE/DX = 0.0 ! + ! D5 D(17,1,2,3) 61.4655 -DE/DX = 0.0 ! + ! D6 D(17,1,2,7) -118.9836 -DE/DX = 0.0 ! + ! D7 D(2,1,6,5) -1.8824 -DE/DX = 0.0 ! + ! D8 D(2,1,6,14) 178.3586 -DE/DX = 0.0 ! + ! D9 D(15,1,6,5) 177.7399 -DE/DX = 0.0 ! + ! D10 D(15,1,6,14) -2.019 -DE/DX = 0.0 ! + ! D11 D(17,1,6,5) -94.3069 -DE/DX = 0.0 ! + ! D12 D(17,1,6,14) 85.9342 -DE/DX = 0.0 ! + ! D13 D(2,1,17,16) -129.0941 -DE/DX = 0.0 ! + ! D14 D(2,1,17,18) 94.383 -DE/DX = 0.0 ! + ! D15 D(2,1,17,29) 7.9904 -DE/DX = 0.0 ! + ! D16 D(6,1,17,16) -14.4192 -DE/DX = 0.0 ! + ! D17 D(6,1,17,18) -150.9421 -DE/DX = 0.0 ! + ! D18 D(6,1,17,29) 122.6653 -DE/DX = 0.0 ! + ! D19 D(1,2,3,4) 0.3536 -DE/DX = 0.0 ! + ! D20 D(1,2,3,8) 179.9657 -DE/DX = 0.0 ! + ! D21 D(7,2,3,4) -179.1983 -DE/DX = 0.0 ! + ! D22 D(7,2,3,8) 0.4138 -DE/DX = 0.0 ! + ! D23 D(2,3,4,5) -1.7047 -DE/DX = 0.0 ! + ! D24 D(2,3,4,9) 177.6928 -DE/DX = 0.0 ! + ! D25 D(8,3,4,5) 178.6852 -DE/DX = 0.0 ! + ! D26 D(8,3,4,9) -1.9172 -DE/DX = 0.0 ! + ! D27 D(3,4,5,6) 1.2828 -DE/DX = 0.0 ! + ! D28 D(3,4,5,13) -177.757 -DE/DX = 0.0 ! + ! D29 D(9,4,5,6) -178.1098 -DE/DX = 0.0 ! + ! D30 D(9,4,5,13) 2.8504 -DE/DX = 0.0 ! + ! D31 D(3,4,9,10) 168.1061 -DE/DX = 0.0 ! + ! D32 D(3,4,9,11) -71.9911 -DE/DX = 0.0 ! + ! D33 D(3,4,9,12) 47.0654 -DE/DX = 0.0 ! + ! D34 D(5,4,9,10) -12.517 -DE/DX = 0.0 ! + ! D35 D(5,4,9,11) 107.3858 -DE/DX = 0.0 ! + ! D36 D(5,4,9,12) -133.5577 -DE/DX = 0.0 ! + ! D37 D(4,5,6,1) 0.4812 -DE/DX = 0.0 ! + ! D38 D(4,5,6,14) -179.7554 -DE/DX = 0.0 ! + ! D39 D(13,5,6,1) 179.5404 -DE/DX = 0.0 ! + ! D40 D(13,5,6,14) -0.6962 -DE/DX = 0.0 ! + ! D41 D(1,17,18,19) 106.4519 -DE/DX = 0.0 ! + ! D42 D(1,17,18,23) -72.5146 -DE/DX = 0.0 ! + ! D43 D(15,17,18,19) 88.2285 -DE/DX = 0.0 ! + ! D44 D(15,17,18,23) -90.7379 -DE/DX = 0.0 ! + ! D45 D(16,17,18,19) 6.9451 -DE/DX = 0.0 ! + ! D46 D(16,17,18,23) -172.0213 -DE/DX = 0.0 ! + ! D47 D(29,17,18,19) -176.0119 -DE/DX = 0.0 ! + ! D48 D(29,17,18,23) 5.0216 -DE/DX = 0.0 ! + ! D49 D(1,17,29,24) 64.9896 -DE/DX = 0.0 ! + ! D50 D(1,17,29,28) -109.4854 -DE/DX = 0.0 ! + ! D51 D(15,17,29,24) 43.5359 -DE/DX = 0.0 ! + ! D52 D(15,17,29,28) -130.9391 -DE/DX = 0.0 ! + ! D53 D(16,17,29,24) 169.9137 -DE/DX = 0.0 ! + ! D54 D(16,17,29,28) -4.5613 -DE/DX = 0.0 ! + ! D55 D(18,17,29,24) -7.1589 -DE/DX = 0.0 ! + ! D56 D(18,17,29,28) 178.3661 -DE/DX = 0.0 ! + ! D57 D(17,18,19,20) -179.9548 -DE/DX = 0.0 ! + ! D58 D(17,18,19,30) -0.6371 -DE/DX = 0.0 ! + ! D59 D(23,18,19,20) -1.0478 -DE/DX = 0.0 ! + ! D60 D(23,18,19,30) 178.27 -DE/DX = 0.0 ! + ! D61 D(17,18,23,22) 179.2394 -DE/DX = 0.0 ! + ! D62 D(17,18,23,24) -2.2081 -DE/DX = 0.0 ! + ! D63 D(19,18,23,22) 0.2166 -DE/DX = 0.0 ! + ! D64 D(19,18,23,24) 178.7691 -DE/DX = 0.0 ! + ! D65 D(18,19,20,21) 1.0264 -DE/DX = 0.0 ! + ! D66 D(18,19,20,31) -179.5318 -DE/DX = 0.0 ! + ! D67 D(30,19,20,21) -178.2564 -DE/DX = 0.0 ! + ! D68 D(30,19,20,31) 1.1854 -DE/DX = 0.0 ! + ! D69 D(18,19,30,38) 54.327 -DE/DX = 0.0 ! + ! D70 D(18,19,30,39) -62.3677 -DE/DX = 0.0 ! + ! D71 D(18,19,30,40) 176.568 -DE/DX = 0.0 ! + ! D72 D(20,19,30,38) -126.3681 -DE/DX = 0.0 ! + ! D73 D(20,19,30,39) 116.9371 -DE/DX = 0.0 ! + ! D74 D(20,19,30,40) -4.1271 -DE/DX = 0.0 ! + ! D75 D(19,20,21,22) -0.1725 -DE/DX = 0.0 ! + ! D76 D(19,20,21,32) 179.566 -DE/DX = 0.0 ! + ! D77 D(31,20,21,22) -179.6053 -DE/DX = 0.0 ! + ! D78 D(31,20,21,32) 0.1333 -DE/DX = 0.0 ! + ! D79 D(20,21,22,23) -0.6261 -DE/DX = 0.0 ! + ! D80 D(20,21,22,33) 180.0 -DE/DX = 0.0 ! + ! D81 D(32,21,22,23) 179.6348 -DE/DX = 0.0 ! + ! D82 D(32,21,22,33) 0.2609 -DE/DX = 0.0 ! + ! D83 D(21,22,23,18) 0.6289 -DE/DX = 0.0 ! + ! D84 D(21,22,23,24) -177.7885 -DE/DX = 0.0 ! + ! D85 D(33,22,23,18) -179.9987 -DE/DX = 0.0 ! + ! D86 D(33,22,23,24) 1.584 -DE/DX = 0.0 ! + ! D87 D(18,23,24,25) 177.3193 -DE/DX = 0.0 ! + ! D88 D(18,23,24,29) -3.7889 -DE/DX = 0.0 ! + ! D89 D(22,23,24,25) -4.1623 -DE/DX = 0.0 ! + ! D90 D(22,23,24,29) 174.7295 -DE/DX = 0.0 ! + ! D91 D(23,24,25,26) 178.0977 -DE/DX = 0.0 ! + ! D92 D(23,24,25,34) -2.1213 -DE/DX = 0.0 ! + ! D93 D(29,24,25,26) -0.7187 -DE/DX = 0.0 ! + ! D94 D(29,24,25,34) 179.0623 -DE/DX = 0.0 ! + ! D95 D(23,24,29,17) 7.8954 -DE/DX = 0.0 ! + ! D96 D(23,24,29,28) -177.3329 -DE/DX = 0.0 ! + ! D97 D(25,24,29,17) -173.1861 -DE/DX = 0.0 ! + ! D98 D(25,24,29,28) 1.5855 -DE/DX = 0.0 ! + ! D99 D(24,25,26,27) -0.4447 -DE/DX = 0.0 ! + ! D100 D(24,25,26,35) 179.885 -DE/DX = 0.0 ! + ! D101 D(34,25,26,27) 179.774 -DE/DX = 0.0 ! + ! D102 D(34,25,26,35) 0.1038 -DE/DX = 0.0 ! + ! D103 D(25,26,27,28) 0.751 -DE/DX = 0.0 ! + ! D104 D(25,26,27,36) -179.0301 -DE/DX = 0.0 ! + ! D105 D(35,26,27,28) -179.5793 -DE/DX = 0.0 ! + ! D106 D(35,26,27,36) 0.6396 -DE/DX = 0.0 ! + ! D107 D(26,27,28,29) 0.087 -DE/DX = 0.0 ! + ! D108 D(26,27,28,37) -178.6465 -DE/DX = 0.0 ! + ! D109 D(36,27,28,29) 179.8714 -DE/DX = 0.0 ! + ! D110 D(36,27,28,37) 1.138 -DE/DX = 0.0 ! + ! D111 D(27,28,29,17) 172.8891 -DE/DX = 0.0 ! + ! D112 D(27,28,29,24) -1.255 -DE/DX = 0.0 ! + ! D113 D(37,28,29,17) -8.3144 -DE/DX = 0.0 ! + ! D114 D(37,28,29,24) 177.5415 -DE/DX = 0.0 ! + ! D115 D(27,28,37,41) -130.7035 -DE/DX = 0.0 ! + ! D116 D(27,28,37,42) 112.9179 -DE/DX = 0.0 ! + ! D117 D(27,28,37,43) -8.0699 -DE/DX = 0.0 ! + ! D118 D(29,28,37,41) 50.5232 -DE/DX = 0.0 ! + ! D119 D(29,28,37,42) -65.8555 -DE/DX = 0.0 ! + ! D120 D(29,28,37,43) 173.1567 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 19 08:38:03 2023, MaxMem= 4718592000 cpu: 10.3 elap: 0.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l9999.exe) + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.343119D+01 0.872121D+01 0.290908D+02 + x 0.233933D+01 0.594598D+01 0.198337D+02 + y 0.229034D+01 0.582146D+01 0.194183D+02 + z -0.102709D+01 -0.261061D+01 -0.870807D+01 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.290640D+03 0.430684D+02 0.479200D+02 + aniso 0.165147D+03 0.244723D+02 0.272291D+02 + xx 0.341012D+03 0.505327D+02 0.562252D+02 + yx -0.172671D+02 -0.255872D+01 -0.284696D+01 + yy 0.283964D+03 0.420792D+02 0.468194D+02 + zx 0.219174D+02 0.324783D+01 0.361370D+01 + zy -0.778912D+02 -0.115423D+02 -0.128425D+02 + zz 0.246943D+03 0.365931D+02 0.407154D+02 + + ---------------------------------------------------------------------- + + Dipole orientation: + 6 -2.72590326 3.64245812 -0.50516878 + 6 -1.36860066 4.43867091 1.61280836 + 6 1.18290174 5.02215185 1.36288344 + 6 2.41833173 4.84127994 -0.97263646 + 6 1.02717746 3.98757135 -3.04802566 + 6 -1.52941645 3.37715861 -2.83467869 + 1 -2.29993658 4.61595883 3.44455402 + 1 2.23671436 5.64589211 3.02774262 + 6 5.14627287 5.57158932 -1.22308820 + 1 5.93543156 4.96055680 -3.04324570 + 1 5.37708963 7.63811580 -1.09925137 + 1 6.29537960 4.73784857 0.29812549 + 1 1.93690377 3.75340321 -4.88730667 + 1 -2.55402173 2.70905381 -4.49383998 + 53 -6.57526062 2.86839320 -0.17525546 + 35 0.93115853 -2.03822992 -7.13931339 + 28 0.13314860 -2.32905214 -2.88755354 + 7 -2.69773207 -3.15513638 -0.58954596 + 6 -4.96604466 -4.03676368 -1.31063478 + 6 -6.83426292 -4.55524566 0.48275767 + 6 -6.35188234 -4.11600036 3.02714325 + 6 -4.00683847 -3.17192964 3.73934133 + 6 -2.20671185 -2.72122526 1.86978465 + 6 0.37706356 -1.80681257 2.39451673 + 6 1.23974194 -1.14822566 4.79661131 + 6 3.73590626 -0.38314781 5.07073773 + 6 5.29402715 -0.31507304 2.95455817 + 6 4.31909739 -0.98550349 0.59422988 + 7 1.89226813 -1.69056962 0.35522004 + 6 -5.39110201 -4.39857019 -4.07315980 + 1 -8.65966228 -5.28411773 -0.14012246 + 1 -7.79692233 -4.49885751 4.44963070 + 1 -3.58140007 -2.81132043 5.72139185 + 1 -0.01840956 -1.22505216 6.42480335 + 1 4.46572720 0.14764503 6.92687866 + 1 7.27159578 0.24861633 3.11147125 + 6 5.90136414 -1.00608862 -1.73807025 + 1 -3.91036368 -5.60564820 -4.89469101 + 1 -5.24927837 -2.57169763 -5.06012164 + 1 -7.25281188 -5.22932728 -4.45310038 + 1 4.95329035 0.02611048 -3.27383635 + 1 6.12835463 -2.95686944 -2.42692362 + 1 7.77761542 -0.19200988 -1.39562035 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.343119D+01 0.872121D+01 0.290908D+02 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.343119D+01 0.872121D+01 0.290908D+02 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.290640D+03 0.430684D+02 0.479200D+02 + aniso 0.165147D+03 0.244723D+02 0.272291D+02 + xx 0.354450D+03 0.525241D+02 0.584410D+02 + yx 0.516079D+02 0.764750D+01 0.850900D+01 + yy 0.203839D+03 0.302059D+02 0.336086D+02 + zx -0.838405D+01 -0.124239D+01 -0.138234D+01 + zy 0.170363D+02 0.252452D+01 0.280891D+01 + zz 0.313629D+03 0.464751D+02 0.517105D+02 + + ---------------------------------------------------------------------- + Unable to Open any file for archive entry. + 1\1\GINC-JST037\Freq\UPBE1PBE\Gen\C19H19Br1I1N2Ni1(2)\GALLARAT\19-Dec- + 2023\0\\#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UPBE1PBE/ChkBa + s Freq\\Cat1_TSOA_CfA_Cf0_IRCf\\0,2\C,-0.4335927736,-0.9397408666,-2.1 + 900663645\C,0.9394186019,-0.7200326405,-2.3171146399\C,1.8245681846,-1 + .4841058181,-1.5630847223\C,1.3683072746,-2.4751688434,-0.6835146427\C + ,-0.0115006695,-2.6535674497,-0.5551164529\C,-0.9165691289,-1.89210643 + 08,-1.2956760998\H,1.3166129307,0.0379664858,-3.0059062104\H,2.8989881 + 171,-1.3082307156,-1.6669293757\C,2.340446539,-3.3231844038,0.08239103 + 22\H,1.8387192223,-3.8999194552,0.8712628967\H,2.8465923627,-4.0407820 + 191,-0.5839077226\H,3.125292047,-2.7089251674,0.5505060735\H,-0.409300 + 5079,-3.3904450135,0.147164092\H,-1.9872294593,-2.0559561417,-1.166525 + 5988\I,-1.7663066197,0.1594060567,-3.3576932852\Br,-2.6370605196,-1.98 + 56793946,2.1868084762\Ni,-1.4282104965,-0.2348033763,1.3281283745\N,-1 + 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WERE YE BUT WHYLES WHERE I AM, + THE GENTILES YE WAD NE'ER ENVY 'EM. + IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, + THRO' WINTER'S CAULD OR SIMMER'S HEAT... + THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, + AND FILL AULD AGE WITH GRIPS AN' GRANES... + + BUT HUMAN BODIES ARE SIC FOOLS + FOR A' THEIR COLLEGES AND SCHOOLS, + THAT WHEN NAE REAL ILLS PERPLEX THEM, + THEY MAK ENOW THEMSELVES TO VEX THEM, + AN' AYE THE LESS THEY HAE TO STURT THEM, + IN LIKE PROPORTION LESS WILL HURT THEM.... + + (ROBERT BURNS 'THE TWA DOGS') + Job cpu time: 0 days 12 hours 23 minutes 19.5 seconds. + Elapsed time: 0 days 0 hours 21 minutes 1.4 seconds. + File lengths (MBytes): RWF= 2794 Int= 0 D2E= 0 Chk= 33 Scr= 1 + Normal termination of Gaussian 16 at Tue Dec 19 08:38:04 2023. + Initial command: + /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1.exe "/tmp/gallarat/13126481.slurm/Gau-614016.inp" -scrdir="/tmp/gallarat/13126481.slurm/" + Entering Link 1 = /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1.exe PID= 757176. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 19-Dec-2023 + ****************************************** + %nprocs=36 + Will use up to 36 processors via shared memory. + %mem=36000MB + %chk=Cat1_TSOA_CfA_Cf0_IRCf.chk + -------------------------------------------------------------------- + #p m06/Def2TZVP scrf=(smd,solvent=1,4-Dioxane) geom=check guess=read + -------------------------------------------------------------------- + 1/29=2,38=1,172=1/1; + 2/12=2,40=1/2; + 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,72=31,74=-54,116=-2/1,2,3; + 4/5=1/1; + 5/5=2,38=6,53=31/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Dec 19 08:38:04 2023, MaxMem= 4718592000 cpu: 0.6 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l101.exe) + ---------------------- + Cat1_TSOA_CfA_Cf0_IRCf + ---------------------- + Structure from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + Charge = 0 Multiplicity = 2 + Redundant internal coordinates found in file. (old form). + C,0,-0.4335927736,-0.9397408666,-2.1900663645 + C,0,0.9394186019,-0.7200326405,-2.3171146399 + C,0,1.8245681846,-1.4841058181,-1.5630847223 + C,0,1.3683072746,-2.4751688434,-0.6835146427 + C,0,-0.0115006695,-2.6535674497,-0.5551164529 + C,0,-0.9165691289,-1.8921064308,-1.2956760998 + H,0,1.3166129307,0.0379664858,-3.0059062104 + H,0,2.8989881171,-1.3082307156,-1.6669293757 + C,0,2.340446539,-3.3231844038,0.0823910322 + H,0,1.8387192223,-3.8999194552,0.8712628967 + H,0,2.8465923627,-4.0407820191,-0.5839077226 + H,0,3.125292047,-2.7089251674,0.5505060735 + H,0,-0.4093005079,-3.3904450135,0.147164092 + H,0,-1.9872294593,-2.0559561417,-1.1665255988 + I,0,-1.7663066197,0.1594060567,-3.3576932852 + Br,0,-2.6370605196,-1.9856793946,2.1868084762 + Ni,0,-1.4282104965,-0.2348033763,1.3281283745 + N,0,-1.7143599567,1.3888504018,0.2345724494 + C,0,-2.9088493591,1.8611148973,-0.1581600855 + C,0,-2.9928658309,3.0211417065,-0.9331229478 + C,0,-1.8295326902,3.6777547455,-1.3172833676 + C,0,-0.6005988737,3.1664155889,-0.9175158664 + C,0,-0.579765685,2.015672989,-0.1311136514 + C,0,0.6571734422,1.4041801774,0.3949560698 + C,0,1.9390749744,1.8637775057,0.0930629497 + C,0,3.0281447521,1.2319274922,0.6799703804 + C,0,2.8068317423,0.1719705875,1.5532827158 + C,0,1.4996530845,-0.2479502827,1.8122447667 + N,0,0.4579404592,0.3625861358,1.2235918566 + C,0,-4.1170486818,1.089897519,0.253882266 + H,0,-3.9730786785,3.3928895694,-1.2355734243 + H,0,-1.878404015,4.5811744818,-1.9287236457 + H,0,0.3259247145,3.6622922174,-1.2053672747 + H,0,2.0846573454,2.6988082261,-0.5916342876 + H,0,4.0442345599,1.5677382182,0.4617663469 + H,0,3.6400324248,-0.3351379863,2.0427921107 + C,0,1.1921407981,-1.3578943411,2.7598202625 + H,0,-4.1339151877,0.9449789421,1.3446195328 + H,0,-4.0863266621,0.0797586852,-0.1839157588 + H,0,-5.0408372872,1.5896155367,-0.0641623973 + H,0,0.5071528677,-2.0835610488,2.2964387223 + H,0,0.6591923994,-0.9649757192,3.6399052345 + H,0,2.1042542416,-1.8677510514,3.0949412149 + Recover connectivity data from disk. + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 + ---------------------------- + ! Current Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3963 ! + ! R2 R(1,6) 1.3929 ! + ! R3 R(1,15) 2.0851 ! + ! R4 R(1,17) 3.7234 ! + ! R5 R(2,3) 1.3914 ! + ! R6 R(2,7) 1.0915 ! + ! R7 R(3,4) 1.4014 ! + ! R8 R(3,8) 1.0937 ! + ! R9 R(4,5) 1.3972 ! + ! R10 R(4,9) 1.5003 ! + ! R11 R(5,6) 1.3955 ! + ! R12 R(5,13) 1.0929 ! + ! R13 R(6,14) 1.0908 ! + ! R14 R(9,10) 1.0985 ! + ! R15 R(9,11) 1.1023 ! + ! R16 R(9,12) 1.1011 ! + ! R17 R(15,17) 4.7145 ! + ! R18 R(16,17) 2.2944 ! + ! R19 R(17,18) 1.9784 ! + ! R20 R(17,29) 1.9813 ! + ! R21 R(18,19) 1.3432 ! + ! R22 R(18,23) 1.3468 ! + ! R23 R(19,20) 1.3976 ! + ! R24 R(19,30) 1.4914 ! + ! R25 R(20,21) 1.39 ! + ! R26 R(20,31) 1.0911 ! + ! R27 R(21,22) 1.3898 ! + ! R28 R(21,32) 1.092 ! + ! R29 R(22,23) 1.3939 ! + ! R30 R(22,33) 1.0896 ! + ! R31 R(23,24) 1.4767 ! + ! R32 R(24,25) 1.3949 ! + ! R33 R(24,29) 1.3458 ! + ! R34 R(25,26) 1.3892 ! + ! R35 R(25,34) 1.0896 ! + ! R36 R(26,27) 1.3911 ! + ! R37 R(26,35) 1.0922 ! + ! R38 R(27,28) 1.3972 ! + ! R39 R(27,36) 1.0913 ! + ! R40 R(28,29) 1.3433 ! + ! R41 R(28,37) 1.4915 ! + ! R42 R(30,38) 1.1005 ! + ! R43 R(30,39) 1.1014 ! + ! R44 R(30,40) 1.0974 ! + ! R45 R(37,41) 1.1002 ! + ! R46 R(37,42) 1.1013 ! + ! R47 R(37,43) 1.0974 ! + ! A1 A(2,1,6) 120.4625 ! + ! A2 A(2,1,15) 119.6443 ! + ! A3 A(2,1,17) 108.594 ! + ! A4 A(6,1,15) 119.8921 ! + ! A5 A(6,1,17) 55.2577 ! + ! A6 A(1,2,3) 119.3313 ! + ! A7 A(1,2,7) 120.4332 ! + ! A8 A(3,2,7) 120.234 ! + ! A9 A(2,3,4) 121.424 ! + ! A10 A(2,3,8) 119.0267 ! + ! A11 A(4,3,8) 119.5482 ! + ! A12 A(3,4,5) 118.0007 ! + ! A13 A(3,4,9) 120.6089 ! + ! A14 A(5,4,9) 121.3875 ! + ! A15 A(4,5,6) 121.47 ! + ! A16 A(4,5,13) 120.3044 ! + ! A17 A(6,5,13) 118.219 ! + ! A18 A(1,6,5) 119.2713 ! + ! A19 A(1,6,14) 121.2696 ! + ! A20 A(5,6,14) 119.4587 ! + ! A21 A(4,9,10) 111.5572 ! + ! A22 A(4,9,11) 110.9111 ! + ! A23 A(4,9,12) 111.32 ! + ! A24 A(10,9,11) 107.579 ! + ! A25 A(10,9,12) 108.2487 ! + ! A26 A(11,9,12) 107.0287 ! + ! A27 A(1,17,16) 110.4805 ! + ! A28 A(1,17,18) 70.8362 ! + ! A29 A(1,17,29) 75.6957 ! + ! A30 A(15,17,16) 113.4532 ! + ! A31 A(15,17,18) 51.069 ! + ! A32 A(15,17,29) 89.4624 ! + ! A33 A(16,17,18) 139.1958 ! + ! A34 A(16,17,29) 138.7138 ! + ! A35 A(18,17,29) 82.0142 ! + ! A36 A(17,18,19) 125.3671 ! + ! A37 A(17,18,23) 114.2171 ! + ! A38 A(19,18,23) 120.4074 ! + ! A39 A(18,19,20) 120.4928 ! + ! A40 A(18,19,30) 117.2477 ! + ! A41 A(20,19,30) 122.2558 ! + ! A42 A(19,20,21) 119.6714 ! + ! A43 A(19,20,31) 119.3738 ! + ! A44 A(21,20,31) 120.9524 ! + ! A45 A(20,21,22) 119.128 ! + ! A46 A(20,21,32) 120.5384 ! + ! A47 A(22,21,32) 120.3331 ! + ! A48 A(21,22,23) 118.6346 ! + ! A49 A(21,22,33) 120.5628 ! + ! A50 A(23,22,33) 120.7996 ! + ! A51 A(18,23,22) 121.6546 ! + ! A52 A(18,23,24) 114.5942 ! + ! A53 A(22,23,24) 123.7341 ! + ! A54 A(23,24,25) 123.797 ! + ! A55 A(23,24,29) 114.5712 ! + ! A56 A(25,24,29) 121.6223 ! + ! A57 A(24,25,26) 118.6318 ! + ! A58 A(24,25,34) 120.7502 ! + ! A59 A(26,25,34) 120.6177 ! + ! A60 A(25,26,27) 119.1488 ! + ! A61 A(25,26,35) 120.3385 ! + ! A62 A(27,26,35) 120.5119 ! + ! A63 A(26,27,28) 119.6174 ! + ! A64 A(26,27,36) 120.943 ! + ! A65 A(28,27,36) 119.4393 ! + ! A66 A(27,28,29) 120.5117 ! + ! A67 A(27,28,37) 122.2983 ! + ! A68 A(29,28,37) 117.1787 ! + ! A69 A(17,29,24) 114.0026 ! + ! A70 A(17,29,28) 125.3172 ! + ! A71 A(24,29,28) 120.4492 ! + ! A72 A(19,30,38) 110.7538 ! + ! A73 A(19,30,39) 109.9901 ! + ! A74 A(19,30,40) 111.4942 ! + ! A75 A(38,30,39) 105.8811 ! + ! A76 A(38,30,40) 109.5316 ! + ! A77 A(39,30,40) 109.022 ! + ! A78 A(28,37,41) 110.5868 ! + ! A79 A(28,37,42) 109.9967 ! + ! A80 A(28,37,43) 111.6181 ! + ! A81 A(41,37,42) 105.6991 ! + ! A82 A(41,37,43) 109.856 ! + ! A83 A(42,37,43) 108.9013 ! + ! D1 D(6,1,2,3) 1.4731 ! + ! D2 D(6,1,2,7) -178.9737 ! + ! D3 D(15,1,2,3) -178.1506 ! + ! D4 D(15,1,2,7) 1.4025 ! + ! D5 D(17,1,2,3) 61.4935 ! + ! D6 D(17,1,2,7) -118.9534 ! + ! D7 D(2,1,6,5) -1.8791 ! + ! D8 D(2,1,6,14) 178.3552 ! + ! D9 D(15,1,6,5) 177.7437 ! + ! D10 D(15,1,6,14) -2.022 ! + ! D11 D(17,1,6,5) -94.3019 ! + ! D12 D(17,1,6,14) 85.9324 ! + ! D13 D(2,1,17,16) -129.1574 ! + ! D14 D(2,1,17,18) 94.3217 ! + ! D15 D(2,1,17,29) 7.9436 ! + ! D16 D(6,1,17,16) -14.4725 ! + ! D17 D(6,1,17,18) -150.9934 ! + ! D18 D(6,1,17,29) 122.6285 ! + ! D19 D(1,2,3,4) 0.3508 ! + ! D20 D(1,2,3,8) 179.9656 ! + ! D21 D(7,2,3,4) -179.2032 ! + ! D22 D(7,2,3,8) 0.4115 ! + ! D23 D(2,3,4,5) -1.7013 ! + ! D24 D(2,3,4,9) 177.7001 ! + ! D25 D(8,3,4,5) 178.6859 ! + ! D26 D(8,3,4,9) -1.9127 ! + ! D27 D(3,4,5,6) 1.2821 ! + ! D28 D(3,4,5,13) -177.7567 ! + ! D29 D(9,4,5,6) -178.1143 ! + ! D30 D(9,4,5,13) 2.8469 ! + ! D31 D(3,4,9,10) 168.2276 ! + ! D32 D(3,4,9,11) -71.8663 ! + ! D33 D(3,4,9,12) 47.1889 ! + ! D34 D(5,4,9,10) -12.3916 ! + ! D35 D(5,4,9,11) 107.5145 ! + ! D36 D(5,4,9,12) -133.4303 ! + ! D37 D(4,5,6,1) 0.4786 ! + ! D38 D(4,5,6,14) -179.7515 ! + ! D39 D(13,5,6,1) 179.5368 ! + ! D40 D(13,5,6,14) -0.6933 ! + ! D41 D(1,17,18,19) 106.4291 ! + ! D42 D(1,17,18,23) -72.5161 ! + ! D43 D(15,17,18,19) 88.1866 ! + ! D44 D(15,17,18,23) -90.7586 ! + ! D45 D(16,17,18,19) 6.9736 ! + ! D46 D(16,17,18,23) -171.9716 ! + ! D47 D(29,17,18,19) -176.0083 ! + ! D48 D(29,17,18,23) 5.0465 ! + ! D49 D(1,17,29,24) 64.9871 ! + ! D50 D(1,17,29,28) -109.4818 ! + ! D51 D(15,17,29,24) 43.5344 ! + ! D52 D(15,17,29,28) -130.9344 ! + ! D53 D(16,17,29,24) 169.8715 ! + ! D54 D(16,17,29,28) -4.5974 ! + ! D55 D(18,17,29,24) -7.1753 ! + ! D56 D(18,17,29,28) 178.3559 ! + ! D57 D(17,18,19,20) -179.9304 ! + ! D58 D(17,18,19,30) -0.6148 ! + ! D59 D(23,18,19,20) -1.0458 ! + ! D60 D(23,18,19,30) 178.2698 ! + ! D61 D(17,18,23,22) 179.212 ! + ! D62 D(17,18,23,24) -2.2365 ! + ! D63 D(19,18,23,22) 0.2094 ! + ! D64 D(19,18,23,24) 178.7608 ! + ! D65 D(18,19,20,21) 1.0307 ! + ! D66 D(18,19,20,31) -179.531 ! + ! D67 D(30,19,20,21) -178.2499 ! + ! D68 D(30,19,20,31) 1.1884 ! + ! D69 D(18,19,30,38) 54.3343 ! + ! D70 D(18,19,30,39) -62.3607 ! + ! D71 D(18,19,30,40) 176.5748 ! + ! D72 D(20,19,30,38) -126.3631 ! + ! D73 D(20,19,30,39) 116.9419 ! + ! D74 D(20,19,30,40) -4.1226 ! + ! D75 D(19,20,21,22) -0.1777 ! + ! D76 D(19,20,21,32) 179.5614 ! + ! D77 D(31,20,21,22) -179.6069 ! + ! D78 D(31,20,21,32) 0.1322 ! + ! D79 D(20,21,22,23) -0.6259 ! + ! D80 D(20,21,22,33) -179.9996 ! + ! D81 D(32,21,22,23) 179.6344 ! + ! D82 D(32,21,22,33) 0.2607 ! + ! D83 D(21,22,23,18) 0.635 ! + ! D84 D(21,22,23,24) -177.7811 ! + ! D85 D(33,22,23,18) -179.9928 ! + ! D86 D(33,22,23,24) 1.591 ! + ! D87 D(18,23,24,25) 177.3377 ! + ! D88 D(18,23,24,29) -3.7736 ! + ! D89 D(22,23,24,25) -4.145 ! + ! D90 D(22,23,24,29) 174.7436 ! + ! D91 D(23,24,25,26) 178.0945 ! + ! D92 D(23,24,25,34) -2.1218 ! + ! D93 D(29,24,25,26) -0.7185 ! + ! D94 D(29,24,25,34) 179.0652 ! + ! D95 D(23,24,29,17) 7.9014 ! + ! D96 D(23,24,29,28) -177.3331 ! + ! D97 D(25,24,29,17) -173.1832 ! + ! D98 D(25,24,29,28) 1.5823 ! + ! D99 D(24,25,26,27) -0.4436 ! + ! D100 D(24,25,26,35) 179.8871 ! + ! D101 D(34,25,26,27) 179.7724 ! + ! D102 D(34,25,26,35) 0.1031 ! + ! D103 D(25,26,27,28) 0.7517 ! + ! D104 D(25,26,27,36) -179.0288 ! + ! D105 D(35,26,27,28) -179.5796 ! + ! D106 D(35,26,27,36) 0.64 ! + ! D107 D(26,27,28,29) 0.0832 ! + ! D108 D(26,27,28,37) -178.6619 ! + ! D109 D(36,27,28,29) 179.867 ! + ! D110 D(36,27,28,37) 1.1219 ! + ! D111 D(27,28,29,17) 172.8876 ! + ! D112 D(27,28,29,24) -1.25 ! + ! D113 D(37,28,29,17) -8.3048 ! + ! D114 D(37,28,29,24) 177.5576 ! + ! D115 D(27,28,37,41) -130.5813 ! + ! D116 D(27,28,37,42) 113.0418 ! + ! D117 D(27,28,37,43) -7.9568 ! + ! D118 D(29,28,37,41) 50.634 ! + ! D119 D(29,28,37,42) -65.7429 ! + ! D120 D(29,28,37,43) 173.2585 ! + -------------------------------------------------------------------------------- + NAtoms= 43 NQM= 43 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 1 1 12 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 0 1 + AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 1 1 1 1 127 79 58 14 12 12 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 78.9183361 57.9353471 14.0030740 12.0000000 12.0000000 + NucSpn= 1 1 1 1 5 3 0 2 0 0 + AtZEff= 1.0000000 1.0000000 1.0000000 1.00000005830.0000000 24.5000000 25.4800000 4.5500000 3.6000000 3.6000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 -71.0000000 31.3000000 0.0000000 2.0440000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.8132800 2.1063990 0.0000000 0.4037610 0.0000000 0.0000000 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 53.0000000 35.0000000 28.0000000 7.0000000 6.0000000 6.0000000 + + Atom 21 22 23 24 25 26 27 28 29 30 + IAtWgt= 12 12 12 12 12 12 12 12 14 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 2 0 + AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 6.0000000 + + Atom 31 32 33 34 35 36 37 38 39 40 + IAtWgt= 1 1 1 1 1 1 12 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 0 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 + + Atom 41 42 43 + IAtWgt= 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Dec 19 08:38:04 2023, MaxMem= 4718592000 cpu: 8.2 elap: 0.2 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.433593 -0.939741 -2.190066 + 2 6 0 0.939419 -0.720033 -2.317115 + 3 6 0 1.824568 -1.484106 -1.563085 + 4 6 0 1.368307 -2.475169 -0.683515 + 5 6 0 -0.011501 -2.653567 -0.555116 + 6 6 0 -0.916569 -1.892106 -1.295676 + 7 1 0 1.316613 0.037966 -3.005906 + 8 1 0 2.898988 -1.308231 -1.666929 + 9 6 0 2.340447 -3.323184 0.082391 + 10 1 0 1.838719 -3.899919 0.871263 + 11 1 0 2.846592 -4.040782 -0.583908 + 12 1 0 3.125292 -2.708925 0.550506 + 13 1 0 -0.409301 -3.390445 0.147164 + 14 1 0 -1.987229 -2.055956 -1.166526 + 15 53 0 -1.766307 0.159406 -3.357693 + 16 35 0 -2.637061 -1.985679 2.186808 + 17 28 0 -1.428210 -0.234803 1.328128 + 18 7 0 -1.714360 1.388850 0.234572 + 19 6 0 -2.908849 1.861115 -0.158160 + 20 6 0 -2.992866 3.021142 -0.933123 + 21 6 0 -1.829533 3.677755 -1.317283 + 22 6 0 -0.600599 3.166416 -0.917516 + 23 6 0 -0.579766 2.015673 -0.131114 + 24 6 0 0.657173 1.404180 0.394956 + 25 6 0 1.939075 1.863778 0.093063 + 26 6 0 3.028145 1.231927 0.679970 + 27 6 0 2.806832 0.171971 1.553283 + 28 6 0 1.499653 -0.247950 1.812245 + 29 7 0 0.457940 0.362586 1.223592 + 30 6 0 -4.117049 1.089898 0.253882 + 31 1 0 -3.973079 3.392890 -1.235573 + 32 1 0 -1.878404 4.581174 -1.928724 + 33 1 0 0.325925 3.662292 -1.205367 + 34 1 0 2.084657 2.698808 -0.591634 + 35 1 0 4.044235 1.567738 0.461766 + 36 1 0 3.640032 -0.335138 2.042792 + 37 6 0 1.192141 -1.357894 2.759820 + 38 1 0 -4.133915 0.944979 1.344620 + 39 1 0 -4.086327 0.079759 -0.183916 + 40 1 0 -5.040837 1.589616 -0.064162 + 41 1 0 0.507153 -2.083561 2.296439 + 42 1 0 0.659192 -0.964976 3.639905 + 43 1 0 2.104254 -1.867751 3.094941 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396271 0.000000 + 3 C 2.405978 1.391351 0.000000 + 4 C 2.806079 2.435795 1.401436 0.000000 + 5 C 2.405914 2.783423 2.398914 1.397205 0.000000 + 6 C 1.392911 2.421112 2.784206 2.436260 1.395493 + 7 H 2.164423 1.091454 2.157882 3.422283 3.874869 + 8 H 3.393457 2.146772 1.093661 2.161442 3.393671 + 9 C 4.305829 3.807480 2.521097 1.500266 2.527144 + 10 H 4.826779 4.591968 3.429636 2.160679 2.647879 + 11 H 4.791223 4.203415 2.922313 2.155549 3.177088 + 12 H 4.827671 4.117886 2.767550 2.159733 3.326400 + 13 H 3.386619 3.875928 3.398419 2.165097 1.092900 + 14 H 2.169645 3.416697 3.874800 3.415943 2.152781 + 15 I 2.085091 3.029384 4.337757 4.890605 4.341267 + 16 Br 5.010618 5.888836 5.849736 4.951901 3.854581 + 17 Ni 3.723425 4.373661 4.527741 4.109313 3.376995 + 18 N 3.597440 4.242763 4.899945 5.027561 4.456959 + 19 C 4.254448 5.112003 5.964022 6.113381 5.379085 + 20 C 4.880407 5.601311 6.625842 7.020795 6.421351 + 21 C 4.902210 5.292191 6.329113 6.963211 6.631122 + 22 C 4.302069 4.408516 5.284462 5.979868 5.860936 + 23 C 3.604875 3.817146 4.481051 4.926235 4.722765 + 24 C 3.655965 3.456482 3.679529 4.088785 4.220791 + 25 C 4.324575 3.672103 3.736878 4.444694 4.962992 + 26 C 4.993684 4.141913 3.722463 4.284474 5.085465 + 27 C 5.074339 4.388949 3.663219 3.752328 4.513536 + 28 C 4.498278 4.193845 3.609224 3.347621 3.697970 + 29 N 3.760844 3.733696 3.611580 3.538174 3.532897 + 30 C 4.864171 5.954304 6.725301 6.608899 5.614582 + 31 H 5.675447 6.497576 7.583209 7.954199 7.260631 + 32 H 5.712818 6.016126 7.115709 7.866617 7.596948 + 33 H 4.767096 4.562579 5.372086 6.247185 6.358205 + 34 H 4.704849 3.997165 4.302108 5.224140 5.748316 + 35 H 5.776730 4.753521 4.282603 4.981702 5.941587 + 36 H 5.905680 5.142980 4.197426 4.144058 5.045586 + 37 C 5.226781 5.123085 4.370744 3.624347 3.757170 + 38 H 5.453307 6.474510 7.061071 6.788607 5.792481 + 39 H 4.290278 5.518000 6.267891 6.044029 4.920678 + 40 H 5.669551 6.795125 7.669962 7.614670 6.598474 + 41 H 4.724622 4.830211 4.121996 3.126510 2.953858 + 42 H 5.931558 5.968635 5.357117 4.634165 4.571584 + 43 H 5.935754 5.653711 4.682159 3.897089 4.291485 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411330 0.000000 + 8 H 3.877785 2.471643 0.000000 + 9 C 3.815128 4.677943 2.726193 0.000000 + 10 H 4.039623 5.550854 3.779344 1.098486 0.000000 + 11 H 4.391447 4.984286 2.939816 1.102308 1.775717 + 12 H 4.517989 4.844048 2.632523 1.101103 1.782308 + 13 H 2.141058 4.967357 4.309446 2.751332 2.416087 + 14 H 1.090798 4.322408 4.968362 4.679149 4.710697 + 15 I 3.030292 3.105301 5.174709 6.389682 6.881744 + 16 Br 3.885427 6.833079 6.779238 5.567142 5.042577 + 17 Ni 3.145279 5.137345 5.370965 5.029188 4.930987 + 18 N 3.707129 4.638145 5.672119 6.218351 6.403189 + 19 C 4.398840 5.411844 6.786171 7.381730 7.535824 + 20 C 5.346257 5.636255 7.348189 8.350207 8.631403 + 21 C 5.644229 5.098798 6.880495 8.268069 8.698675 + 22 C 5.082469 4.221880 5.729851 7.194753 7.686553 + 23 C 4.091501 3.971399 5.050623 6.089058 6.469008 + 24 C 4.024973 3.723878 4.078514 5.027831 5.454942 + 25 C 4.918329 3.650295 3.752418 5.202479 5.816861 + 26 C 5.405880 4.235631 3.460784 4.645328 5.271355 + 27 C 5.122567 4.798428 3.545314 3.820621 4.240599 + 28 C 4.266210 4.830096 3.897048 3.627174 3.786462 + 29 N 3.649606 4.327973 4.135874 4.293143 4.494401 + 30 C 4.640749 6.423197 7.659328 7.823295 7.794267 + 31 H 6.105493 6.509257 8.337380 9.311460 9.560377 + 32 H 6.574895 5.657667 7.587958 9.182710 9.673980 + 33 H 5.692389 4.166430 5.616030 7.383326 7.986738 + 34 H 5.529876 3.674055 4.227973 6.064992 6.763413 + 35 H 6.298309 4.669569 3.756878 5.193067 5.909929 + 36 H 5.859363 5.570174 3.906160 3.802699 4.162316 + 37 C 4.602075 5.933593 4.744671 3.514200 3.232121 + 38 H 5.037016 7.032638 7.975469 7.856704 7.705159 + 39 H 3.895077 6.095665 7.274645 7.276974 7.215082 + 40 H 5.536118 7.174862 8.602744 8.867944 8.850893 + 41 H 3.868711 5.768099 4.693645 3.130437 2.665212 + 42 H 5.263322 6.753140 5.770355 4.587338 4.203636 + 43 H 5.329492 6.439913 4.860049 3.354032 3.024064 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.771556 0.000000 + 13 H 3.399742 3.622223 0.000000 + 14 H 5.257833 5.432536 2.448775 0.000000 + 15 I 6.827467 6.886878 5.169810 3.123756 0.000000 + 16 Br 6.478485 6.033679 3.331130 3.416441 6.008419 + 17 Ni 6.034509 5.240263 3.520075 3.138853 4.714513 + 18 N 7.138144 6.349316 4.955046 3.728837 3.797184 + 19 C 8.254620 7.602522 5.824075 4.148449 3.799767 + 20 C 9.170168 8.512736 6.996447 5.180994 3.946203 + 21 C 9.054269 8.296301 7.356705 5.737860 4.067683 + 22 C 7.996132 7.110343 6.645492 5.409059 4.044187 + 23 C 6.973206 6.042672 5.415959 4.430711 3.906971 + 24 C 5.949735 4.799317 4.918048 4.626406 4.637359 + 25 C 6.012129 4.746154 5.755402 5.689178 5.342514 + 26 C 5.425110 3.944175 5.785001 6.274847 6.359229 + 27 C 4.724029 3.067008 5.001148 5.945085 6.710547 + 28 C 4.684161 3.207972 4.036319 4.929534 6.128678 + 29 N 5.325633 4.123347 3.999506 4.188181 5.096737 + 30 C 8.690113 8.183553 5.816550 4.055870 4.408546 + 31 H 10.109009 9.529380 7.786277 5.799852 4.452937 + 32 H 9.923319 9.183088 8.367454 6.681638 4.648285 + 33 H 8.128796 7.177183 7.218795 6.168513 4.613041 + 34 H 6.782528 5.624143 6.621530 6.286378 5.378621 + 35 H 5.829518 4.375178 6.672071 7.222261 7.094650 + 36 H 4.610954 2.850744 5.415294 6.702761 7.657566 + 37 C 4.595173 3.231629 3.677207 5.100184 6.962656 + 38 H 8.792299 8.165643 5.839739 4.463151 5.323011 + 39 H 8.074913 7.766825 5.066799 3.151668 3.932137 + 40 H 9.704796 9.248834 6.804175 4.881590 4.859567 + 41 H 4.195246 3.208429 2.677165 4.267883 6.493745 + 42 H 5.664442 4.320578 4.384498 5.594244 7.490905 + 43 H 4.336711 2.867794 4.162445 5.910648 7.792759 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.294388 0.000000 + 18 N 4.006252 1.978383 0.000000 + 19 C 4.513377 2.965505 1.343160 0.000000 + 20 C 5.910062 4.261758 2.379593 1.397601 0.000000 + 21 C 6.708595 4.739976 2.767780 2.410119 1.389987 + 22 C 6.350440 4.158864 2.393222 2.758342 2.396725 + 23 C 5.061230 2.813164 1.346825 2.334363 2.734454 + 24 C 5.055083 2.811744 2.377000 3.637478 4.207273 + 25 C 6.335859 4.155483 3.686891 4.854430 5.168809 + 26 C 6.687160 4.736086 4.765958 6.028784 6.485054 + 27 C 5.890057 4.260486 4.864254 6.200908 6.923618 + 28 C 4.502488 2.967647 3.936756 5.269302 6.197317 + 29 N 4.002645 1.981254 2.598128 3.935747 4.860802 + 30 C 3.922466 3.184131 2.421293 1.491409 2.530311 + 31 H 6.513574 5.119480 3.358469 2.154005 1.091096 + 32 H 7.786959 5.831244 3.859753 3.405207 2.160312 + 33 H 7.223969 4.968193 3.377088 3.847681 3.391100 + 34 H 7.208244 4.963044 4.102577 5.081805 5.099192 + 35 H 7.761588 5.826439 5.765850 6.986827 7.319760 + 36 H 6.492066 5.119365 5.908580 7.249522 8.007248 + 37 C 3.922402 3.190191 4.729612 5.974508 7.094228 + 38 H 3.396854 2.951778 2.698791 2.144397 3.286420 + 39 H 3.462187 3.074217 2.741365 2.135497 3.226252 + 40 H 4.860838 4.279959 3.345893 2.151260 2.645477 + 41 H 3.147646 2.846254 4.609127 5.766680 6.981274 + 42 H 3.744143 3.199174 4.771849 5.928154 7.080907 + 43 H 4.828942 4.273927 5.776589 7.044027 8.130634 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.389806 0.000000 + 23 C 2.394041 1.393941 0.000000 + 24 C 3.779499 2.531807 1.476716 0.000000 + 25 C 4.413841 3.027884 2.533355 1.394862 0.000000 + 26 C 5.793800 4.411574 3.780097 2.394245 1.389161 + 27 C 6.482789 5.165475 4.207787 2.735158 2.397385 + 28 C 6.024001 4.849799 3.636566 2.334098 2.758273 + 29 N 4.762239 3.683247 2.375870 1.345827 2.392787 + 30 C 3.794509 4.248473 3.676636 4.786635 6.107486 + 31 H 2.163935 3.395007 3.825066 5.296492 6.249562 + 32 H 1.091977 2.157978 3.391115 4.682086 5.103432 + 33 H 2.158416 1.089586 2.164636 2.787442 2.742778 + 34 H 4.099486 2.745079 2.788889 2.164979 1.089624 + 35 H 6.489864 5.102222 4.683325 3.391666 2.157609 + 36 H 7.570308 6.245579 5.297063 3.825969 3.395575 + 37 C 7.149199 6.099680 4.783107 3.675300 4.248373 + 38 H 4.456901 4.747248 3.994515 4.905839 6.268317 + 39 H 4.395818 4.713377 4.005811 4.958828 6.290064 + 40 H 4.030275 4.788552 4.481871 5.719484 6.987064 + 41 H 7.191095 6.254508 4.886525 3.975233 4.742019 + 42 H 7.233424 6.278977 4.963856 4.017785 4.713813 + 43 H 8.105248 6.982756 5.717725 4.482131 4.791958 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.391101 0.000000 + 28 C 2.410056 1.397180 0.000000 + 29 N 2.767170 2.379563 1.343292 0.000000 + 30 C 7.159296 7.104305 5.980441 4.732847 0.000000 + 31 H 7.573387 8.007448 7.245392 5.904588 2.746448 + 32 H 6.488217 7.315523 6.980441 5.761257 4.686610 + 33 H 4.094284 5.093859 5.076772 4.099431 5.337287 + 34 H 2.158445 3.392214 3.847629 3.376268 6.462558 + 35 H 1.092163 2.161190 3.405204 3.859310 8.177903 + 36 H 2.165037 1.091330 2.154525 3.359110 8.087226 + 37 C 3.795242 2.530503 1.491455 2.420558 6.360731 + 38 H 7.198555 6.986777 5.777443 4.630223 1.100452 + 39 H 7.258753 7.109289 5.940978 4.765651 1.101359 + 40 H 8.111112 8.137061 7.048090 5.779314 1.097386 + 41 H 4.467755 3.305787 2.142188 2.671527 5.968762 + 42 H 4.381727 3.202967 2.135613 2.764325 6.204848 + 43 H 4.036541 2.651564 2.152814 3.344653 7.451437 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.506021 0.000000 + 33 H 4.307542 2.495326 0.000000 + 34 H 6.131278 4.586607 2.097167 0.000000 + 35 H 8.395800 7.062074 4.581738 2.495779 0.000000 + 36 H 9.088747 8.390245 6.124810 4.308622 2.506783 + 37 C 8.075433 8.165980 6.455642 5.337197 4.687730 + 38 H 3.560271 5.387395 5.811746 6.745046 8.249206 + 39 H 3.477879 5.308674 5.774588 6.716152 8.290779 + 40 H 2.400856 4.735715 5.865192 7.230575 9.100308 + 41 H 7.908166 8.243881 6.731294 5.805217 5.404531 + 42 H 8.013689 8.258862 6.708155 5.775915 5.289019 + 43 H 9.130261 9.093262 7.227481 5.868960 4.743387 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.748151 0.000000 + 38 H 7.909514 5.972679 0.000000 + 39 H 8.051521 6.212459 1.757069 0.000000 + 40 H 9.137912 7.450685 1.795197 1.790279 0.000000 + 41 H 3.596700 1.100238 5.622946 5.650855 7.060089 + 42 H 3.439894 1.101349 5.647136 6.183286 7.261983 + 43 H 2.411335 1.097365 7.063274 7.270969 8.543164 + 41 42 43 + 41 H 0.000000 + 42 H 1.754780 0.000000 + 43 H 1.798586 1.788908 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 4.65D-15 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.917398 -1.208538 -1.444489 + 2 6 0 0.543785 -2.482279 -1.011393 + 3 6 0 -0.774711 -2.896943 -1.171017 + 4 6 0 -1.735178 -2.066345 -1.764005 + 5 6 0 -1.340027 -0.786546 -2.161690 + 6 6 0 -0.024810 -0.347931 -2.002879 + 7 1 0 1.278928 -3.150016 -0.558663 + 8 1 0 -1.061773 -3.895821 -0.830530 + 9 6 0 -3.139451 -2.550965 -1.973658 + 10 1 0 -3.812986 -1.728747 -2.251113 + 11 1 0 -3.180410 -3.301408 -2.780034 + 12 1 0 -3.537015 -3.030987 -1.065941 + 13 1 0 -2.066842 -0.094572 -2.594522 + 14 1 0 0.246885 0.659391 -2.321193 + 15 53 0 2.903047 -0.598732 -1.262996 + 16 35 0 -2.034725 2.811842 -0.967208 + 17 28 0 -1.043613 1.316888 0.463535 + 18 7 0 0.695828 1.031406 1.361778 + 19 6 0 1.726046 1.893178 1.352971 + 20 6 0 2.913339 1.585999 2.023242 + 21 6 0 3.034833 0.369953 2.685463 + 22 6 0 1.966063 -0.518338 2.670329 + 23 6 0 0.800907 -0.150177 1.999553 + 24 6 0 -0.416525 -0.984620 1.952067 + 25 6 0 -0.502389 -2.263732 2.501740 + 26 6 0 -1.714400 -2.938819 2.430643 + 27 6 0 -2.801597 -2.317412 1.824822 + 28 6 0 -2.653039 -1.036790 1.286260 + 29 7 0 -1.469745 -0.403994 1.348038 + 30 6 0 1.547151 3.163515 0.592353 + 31 1 0 3.735900 2.302744 2.010601 + 32 1 0 3.958635 0.112396 3.207640 + 33 1 0 2.035921 -1.477936 3.181691 + 34 1 0 0.363638 -2.726352 2.974244 + 35 1 0 -1.812338 -3.942365 2.850315 + 36 1 0 -3.771425 -2.814481 1.766888 + 37 6 0 -3.785221 -0.303676 0.649749 + 38 1 0 0.643221 3.694435 0.927059 + 39 1 0 1.389800 2.944072 -0.475391 + 40 1 0 2.419158 3.821382 0.697575 + 41 1 0 -3.486442 0.092056 -0.332417 + 42 1 0 -4.053037 0.575648 1.256407 + 43 1 0 -4.670346 -0.943058 0.540408 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1762108 0.1330144 0.1184255 + Leave Link 202 at Tue Dec 19 08:38:04 2023, MaxMem= 4718592000 cpu: 0.1 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 1036 symmetry adapted cartesian basis functions of A symmetry. + There are 908 symmetry adapted basis functions of A symmetry. + 908 basis functions, 1548 primitive gaussians, 1036 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3606.2684685624 Hartrees. + IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 43. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + Solvent : 1,4-Dioxane, Eps= 2.209900 Eps(inf)= 2.023222 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 43 + GePol: Total number of spheres = 43 + GePol: Number of exposed spheres = 43 (100.00%) + GePol: Number of points = 3503 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.17D-11 + GePol: Maximum weight of points = 0.22025 + GePol: Number of points with low weight = 182 + GePol: Fraction of low-weight points (<1% of avg) = 5.20% + GePol: Cavity surface area = 408.367 Ang**2 + GePol: Cavity volume = 438.901 Ang**3 + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + PCM non-electrostatic energy = -0.0051515661 Hartrees. + Nuclear repulsion after PCM non-electrostatic terms = 3606.2633169963 Hartrees. + Leave Link 301 at Tue Dec 19 08:38:04 2023, MaxMem= 4718592000 cpu: 2.5 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 62835 NPrTT= 205799 LenC2= 56586 LenP2D= 127835. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 908 RedAO= T EigKep= 5.27D-06 NBF= 908 + NBsUse= 908 1.00D-06 EigRej= -1.00D+00 NBFU= 908 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1015 1015 1015 1015 1015 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Dec 19 08:38:05 2023, MaxMem= 4718592000 cpu: 46.2 elap: 1.3 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 19 08:38:06 2023, MaxMem= 4718592000 cpu: 3.9 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA_Cf0_IRCf.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7794 S= 0.5146 + Leave Link 401 at Tue Dec 19 08:38:07 2023, MaxMem= 4718592000 cpu: 46.1 elap: 1.3 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4716398060 LenY= 4715323728 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 36813027. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3013. + Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1406 1048. + Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1631. + Iteration 1 A^-1*A deviation from orthogonality is 4.77D-15 for 2336 2283. + E= -5224.47586842973 + DIIS: error= 6.49D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5224.47586842973 IErMin= 1 ErrMin= 6.49D-02 + ErrMax= 6.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D+01 BMatP= 1.70D+01 + IDIUse=3 WtCom= 3.51D-01 WtEn= 6.49D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.141 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + GapD= 0.113 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=8.61D-03 MaxDP=1.20D+00 OVMax= 3.97D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.56D-03 CP: 8.92D-01 + E= -5224.58092008724 Delta-E= -0.105051657518 Rises=F Damp=T + DIIS: error= 4.89D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5224.58092008724 IErMin= 2 ErrMin= 4.89D-02 + ErrMax= 4.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D+00 BMatP= 1.70D+01 + IDIUse=3 WtCom= 5.11D-01 WtEn= 4.89D-01 + Coeff-Com: -0.302D+01 0.402D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.154D+01 0.254D+01 + Gap= 0.138 Goal= None Shift= 0.000 + Gap= 0.117 Goal= None Shift= 0.000 + RMSDP=6.43D-03 MaxDP=8.93D-01 DE=-1.05D-01 OVMax= 2.36D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.58D-03 CP: 5.70D-01 3.00D+00 + E= -5224.89600506665 Delta-E= -0.315084979406 Rises=F Damp=F + DIIS: error= 1.54D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -5224.89600506665 IErMin= 3 ErrMin= 1.54D-03 + ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-02 BMatP= 9.61D+00 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 + Coeff-Com: -0.134D+01 0.178D+01 0.560D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.132D+01 0.175D+01 0.566D+00 + Gap= 0.130 Goal= None Shift= 0.000 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.75D-04 MaxDP=1.54D-02 DE=-3.15D-01 OVMax= 1.67D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.74D-04 CP: 5.70D-01 3.00D+00 1.01D+00 + E= -5224.89777114728 Delta-E= -0.001766080625 Rises=F Damp=F + DIIS: error= 1.49D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5224.89777114728 IErMin= 4 ErrMin= 1.49D-03 + ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-02 BMatP= 1.70D-02 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 + Coeff-Com: -0.636D+00 0.844D+00 0.431D+00 0.360D+00 + Coeff-En: 0.000D+00 0.000D+00 0.307D+00 0.693D+00 + Coeff: -0.626D+00 0.832D+00 0.429D+00 0.365D+00 + Gap= 0.135 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=7.91D-05 MaxDP=7.40D-03 DE=-1.77D-03 OVMax= 2.02D-02 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.58D-05 CP: 5.69D-01 3.00D+00 1.02D+00 8.94D-01 + E= -5224.89853938520 Delta-E= -0.000768237920 Rises=F Damp=F + DIIS: error= 8.66D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5224.89853938520 IErMin= 5 ErrMin= 8.66D-04 + ErrMax= 8.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-03 BMatP= 1.25D-02 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.66D-03 + Coeff-Com: -0.120D+00 0.159D+00 0.197D+00 0.342D+00 0.422D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.322D+00 0.678D+00 + Coeff: -0.119D+00 0.158D+00 0.195D+00 0.342D+00 0.424D+00 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=4.55D-05 MaxDP=4.03D-03 DE=-7.68D-04 OVMax= 7.25D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 4.29D-05 CP: 5.69D-01 3.00D+00 1.02D+00 9.64D-01 9.54D-01 + E= -5224.89901823198 Delta-E= -0.000478846780 Rises=F Damp=F + DIIS: error= 2.25D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5224.89901823198 IErMin= 6 ErrMin= 2.25D-04 + ErrMax= 2.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-04 BMatP= 4.03D-03 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03 + Coeff-Com: 0.257D-01-0.345D-01 0.490D-01 0.139D+00 0.260D+00 0.561D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.822D-01 0.918D+00 + Coeff: 0.256D-01-0.345D-01 0.489D-01 0.138D+00 0.260D+00 0.562D+00 + Gap= 0.133 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.12D-05 MaxDP=1.80D-03 DE=-4.79D-04 OVMax= 4.57D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.70D-05 CP: 5.69D-01 3.00D+00 1.02D+00 1.01D+00 1.08D+00 + CP: 1.05D+00 + E= -5224.89906735242 Delta-E= -0.000049120448 Rises=F Damp=F + DIIS: error= 7.07D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5224.89906735242 IErMin= 7 ErrMin= 7.07D-05 + ErrMax= 7.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 2.16D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.230D-01-0.306D-01-0.586D-02 0.180D-01 0.470D-01 0.263D+00 + Coeff-Com: 0.686D+00 + Coeff: 0.230D-01-0.306D-01-0.586D-02 0.180D-01 0.470D-01 0.263D+00 + Coeff: 0.686D+00 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.56D-05 MaxDP=1.53D-03 DE=-4.91D-05 OVMax= 1.93D-03 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.02D-05 CP: 5.69D-01 3.00D+00 1.02D+00 1.04D+00 1.13D+00 + CP: 1.19D+00 1.48D+00 + E= -5224.89907267642 Delta-E= -0.000005324000 Rises=F Damp=F + DIIS: error= 4.71D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5224.89907267642 IErMin= 8 ErrMin= 4.71D-05 + ErrMax= 4.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-06 BMatP= 1.91D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.769D-02-0.102D-01-0.124D-01-0.995D-02-0.184D-01 0.698D-01 + Coeff-Com: 0.392D+00 0.582D+00 + Coeff: 0.769D-02-0.102D-01-0.124D-01-0.995D-02-0.184D-01 0.698D-01 + Coeff: 0.392D+00 0.582D+00 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=1.15D-03 DE=-5.32D-06 OVMax= 9.90D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 3.46D-06 CP: 5.69D-01 3.00D+00 1.02D+00 1.05D+00 1.15D+00 + CP: 1.28D+00 1.90D+00 1.54D+00 + E= -5224.89907457419 Delta-E= -0.000001897768 Rises=F Damp=F + DIIS: error= 1.83D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5224.89907457419 IErMin= 9 ErrMin= 1.83D-05 + ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-07 BMatP= 5.11D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-02 0.161D-02-0.454D-02-0.682D-02-0.175D-01-0.147D-01 + Coeff-Com: 0.331D-01 0.226D+00 0.784D+00 + Coeff: -0.119D-02 0.161D-02-0.454D-02-0.682D-02-0.175D-01-0.147D-01 + Coeff: 0.331D-01 0.226D+00 0.784D+00 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=1.08D-05 MaxDP=1.24D-03 DE=-1.90D-06 OVMax= 1.00D-03 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.89D-06 CP: 5.69D-01 3.00D+00 1.02D+00 1.05D+00 1.18D+00 + CP: 1.35D+00 2.33D+00 2.15D+00 1.65D+00 + E= -5224.89907530119 Delta-E= -0.000000727003 Rises=F Damp=F + DIIS: error= 1.53D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5224.89907530119 IErMin=10 ErrMin= 1.53D-05 + ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 8.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.497D-02 0.660D-02 0.409D-02 0.247D-02-0.166D-02-0.457D-01 + Coeff-Com: -0.199D+00-0.189D+00 0.497D+00 0.930D+00 + Coeff: -0.497D-02 0.660D-02 0.409D-02 0.247D-02-0.166D-02-0.457D-01 + Coeff: -0.199D+00-0.189D+00 0.497D+00 0.930D+00 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=1.39D-05 MaxDP=1.71D-03 DE=-7.27D-07 OVMax= 1.04D-03 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.29D-06 CP: 5.69D-01 3.00D+00 1.02D+00 1.06D+00 1.19D+00 + CP: 1.45D+00 2.87D+00 2.95D+00 2.64D+00 2.03D+00 + E= -5224.89907588231 Delta-E= -0.000000581116 Rises=F Damp=F + DIIS: error= 5.99D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5224.89907588231 IErMin=11 ErrMin= 5.99D-06 + ErrMax= 5.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 4.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.189D-02 0.250D-02 0.339D-02 0.377D-02 0.432D-02-0.173D-01 + Coeff-Com: -0.992D-01-0.155D+00-0.535D-01 0.415D+00 0.898D+00 + Coeff: -0.189D-02 0.250D-02 0.339D-02 0.377D-02 0.432D-02-0.173D-01 + Coeff: -0.992D-01-0.155D+00-0.535D-01 0.415D+00 0.898D+00 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=8.91D-06 MaxDP=1.16D-03 DE=-5.81D-07 OVMax= 6.18D-04 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 6.20D-06 CP: 5.69D-01 3.00D+00 1.02D+00 1.06D+00 1.20D+00 + CP: 1.50D+00 3.00D+00 3.00D+00 3.00D+00 2.95D+00 + CP: 1.76D+00 + E= -5224.89907609128 Delta-E= -0.000000208965 Rises=F Damp=F + DIIS: error= 3.86D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5224.89907609128 IErMin=12 ErrMin= 3.86D-06 + ErrMax= 3.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-08 BMatP= 1.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.623D-03-0.832D-03 0.435D-03 0.108D-02 0.300D-02 0.588D-02 + Coeff-Com: 0.170D-01-0.106D-01-0.191D+00-0.945D-01 0.468D+00 0.800D+00 + Coeff: 0.623D-03-0.832D-03 0.435D-03 0.108D-02 0.300D-02 0.588D-02 + Coeff: 0.170D-01-0.106D-01-0.191D+00-0.945D-01 0.468D+00 0.800D+00 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=4.24D-06 MaxDP=5.61D-04 DE=-2.09D-07 OVMax= 4.27D-04 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.37D-06 CP: 5.69D-01 3.00D+00 1.02D+00 1.07D+00 1.21D+00 + CP: 1.53D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.31D+00 1.60D+00 + E= -5224.89907617979 Delta-E= -0.000000088517 Rises=F Damp=F + DIIS: error= 3.31D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5224.89907617979 IErMin=13 ErrMin= 3.31D-06 + ErrMax= 3.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-08 BMatP= 5.72D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.129D-02-0.171D-02-0.147D-02-0.158D-02-0.114D-03 0.119D-01 + Coeff-Com: 0.598D-01 0.761D-01-0.750D-01-0.263D+00-0.193D+00 0.443D+00 + Coeff-Com: 0.944D+00 + Coeff: 0.129D-02-0.171D-02-0.147D-02-0.158D-02-0.114D-03 0.119D-01 + Coeff: 0.598D-01 0.761D-01-0.750D-01-0.263D+00-0.193D+00 0.443D+00 + Coeff: 0.944D+00 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=2.76D-06 MaxDP=3.95D-04 DE=-8.85D-08 OVMax= 4.27D-04 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 4.15D-07 CP: 5.69D-01 3.00D+00 1.02D+00 1.07D+00 1.21D+00 + CP: 1.55D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.77D+00 1.98D+00 1.73D+00 + E= -5224.89907624109 Delta-E= -0.000000061299 Rises=F Damp=F + DIIS: error= 2.30D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5224.89907624109 IErMin=14 ErrMin= 2.30D-06 + ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 2.91D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.498D-03-0.658D-03-0.102D-02-0.139D-02-0.122D-02 0.465D-02 + Coeff-Com: 0.268D-01 0.464D-01 0.288D-01-0.113D+00-0.289D+00-0.441D-01 + Coeff-Com: 0.549D+00 0.794D+00 + Coeff: 0.498D-03-0.658D-03-0.102D-02-0.139D-02-0.122D-02 0.465D-02 + Coeff: 0.268D-01 0.464D-01 0.288D-01-0.113D+00-0.289D+00-0.441D-01 + Coeff: 0.549D+00 0.794D+00 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=1.14D-06 MaxDP=1.60D-04 DE=-6.13D-08 OVMax= 3.01D-04 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 1.92D-07 CP: 5.69D-01 3.00D+00 1.02D+00 1.07D+00 1.21D+00 + CP: 1.55D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.98D+00 2.13D+00 2.04D+00 1.66D+00 + E= -5224.89907627047 Delta-E= -0.000000029379 Rises=F Damp=F + DIIS: error= 1.65D-06 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5224.89907627047 IErMin=15 ErrMin= 1.65D-06 + ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-09 BMatP= 1.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.316D-03 0.420D-03 0.219D-03 0.428D-04-0.546D-03-0.333D-02 + Coeff-Com: -0.152D-01-0.149D-01 0.470D-01 0.730D-01-0.427D-01-0.231D+00 + Coeff-Com: -0.202D+00 0.373D+00 0.102D+01 + Coeff: -0.316D-03 0.420D-03 0.219D-03 0.428D-04-0.546D-03-0.333D-02 + Coeff: -0.152D-01-0.149D-01 0.470D-01 0.730D-01-0.427D-01-0.231D+00 + Coeff: -0.202D+00 0.373D+00 0.102D+01 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=4.62D-07 MaxDP=8.02D-05 DE=-2.94D-08 OVMax= 2.80D-04 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 1.64D-07 CP: 5.69D-01 3.00D+00 1.02D+00 1.07D+00 1.21D+00 + CP: 1.55D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 2.16D+00 2.13D+00 2.24D+00 2.23D+00 + E= -5224.89907628961 Delta-E= -0.000000019138 Rises=F Damp=F + DIIS: error= 1.16D-06 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -5224.89907628961 IErMin=16 ErrMin= 1.16D-06 + ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-09 BMatP= 5.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.337D-03 0.445D-03 0.585D-03 0.705D-03 0.402D-03-0.365D-02 + Coeff-Com: -0.190D-01-0.280D-01 0.120D-01 0.851D-01 0.103D+00-0.936D-01 + Coeff-Com: -0.341D+00-0.187D+00 0.478D+00 0.992D+00 + Coeff: -0.337D-03 0.445D-03 0.585D-03 0.705D-03 0.402D-03-0.365D-02 + Coeff: -0.190D-01-0.280D-01 0.120D-01 0.851D-01 0.103D+00-0.936D-01 + Coeff: -0.341D+00-0.187D+00 0.478D+00 0.992D+00 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=4.12D-07 MaxDP=6.54D-05 DE=-1.91D-08 OVMax= 2.20D-04 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 1.63D-07 CP: 5.69D-01 3.00D+00 1.02D+00 1.07D+00 1.21D+00 + CP: 1.55D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 2.13D+00 2.08D+00 2.62D+00 3.00D+00 + CP: 1.83D+00 + E= -5224.89907629999 Delta-E= -0.000000010381 Rises=F Damp=F + DIIS: error= 7.57D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -5224.89907629999 IErMin=17 ErrMin= 7.57D-07 + ErrMax= 7.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 2.79D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.484D-04 0.632D-04 0.175D-03 0.432D-03 0.409D-03-0.524D-04 + Coeff-Com: -0.108D-02-0.619D-02-0.250D-01-0.144D-02 0.905D-01 0.105D+00 + Coeff-Com: -0.597D-01-0.367D+00-0.402D+00 0.576D+00 0.109D+01 + Coeff: -0.484D-04 0.632D-04 0.175D-03 0.432D-03 0.409D-03-0.524D-04 + Coeff: -0.108D-02-0.619D-02-0.250D-01-0.144D-02 0.905D-01 0.105D+00 + Coeff: -0.597D-01-0.367D+00-0.402D+00 0.576D+00 0.109D+01 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=5.60D-07 MaxDP=6.28D-05 DE=-1.04D-08 OVMax= 2.05D-04 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 1.47D-07 CP: 5.69D-01 3.00D+00 1.02D+00 1.07D+00 1.21D+00 + CP: 1.55D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.93D+00 2.07D+00 1.96D+00 2.85D+00 3.00D+00 + CP: 2.99D+00 2.44D+00 + E= -5224.89907630620 Delta-E= -0.000000006214 Rises=F Damp=F + DIIS: error= 3.35D-07 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -5224.89907630620 IErMin=18 ErrMin= 3.35D-07 + ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-10 BMatP= 1.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D-03-0.139D-03-0.184D-03-0.581D-04 0.184D-05 0.180D-02 + Coeff-Com: 0.839D-02 0.958D-02-0.218D-01-0.414D-01 0.612D-02 0.111D+00 + Coeff-Com: 0.128D+00-0.137D+00-0.485D+00-0.131D+00 0.689D+00 0.862D+00 + Coeff: 0.105D-03-0.139D-03-0.184D-03-0.581D-04 0.184D-05 0.180D-02 + Coeff: 0.839D-02 0.958D-02-0.218D-01-0.414D-01 0.612D-02 0.111D+00 + Coeff: 0.128D+00-0.137D+00-0.485D+00-0.131D+00 0.689D+00 0.862D+00 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=4.09D-07 MaxDP=5.03D-05 DE=-6.21D-09 OVMax= 1.21D-04 + + Cycle 19 Pass 1 IDiag 1: + RMSU= 1.50D-07 CP: 5.69D-01 3.00D+00 1.02D+00 1.07D+00 1.21D+00 + CP: 1.55D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.87D+00 2.03D+00 1.87D+00 2.96D+00 3.00D+00 + CP: 3.00D+00 3.00D+00 1.56D+00 + E= -5224.89907630813 Delta-E= -0.000000001927 Rises=F Damp=F + DIIS: error= 2.42D-07 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -5224.89907630813 IErMin=19 ErrMin= 2.42D-07 + ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 7.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.569D-04-0.752D-04-0.112D-03-0.141D-03-0.570D-04 0.757D-03 + Coeff-Com: 0.348D-02 0.514D-02-0.198D-02-0.142D-01-0.204D-01 0.142D-01 + Coeff-Com: 0.599D-01 0.397D-01-0.854D-01-0.183D+00-0.449D-02 0.327D+00 + Coeff-Com: 0.860D+00 + Coeff: 0.569D-04-0.752D-04-0.112D-03-0.141D-03-0.570D-04 0.757D-03 + Coeff: 0.348D-02 0.514D-02-0.198D-02-0.142D-01-0.204D-01 0.142D-01 + Coeff: 0.599D-01 0.397D-01-0.854D-01-0.183D+00-0.449D-02 0.327D+00 + Coeff: 0.860D+00 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=1.54D-07 MaxDP=2.01D-05 DE=-1.93D-09 OVMax= 3.29D-05 + + Cycle 20 Pass 1 IDiag 1: + RMSU= 3.96D-08 CP: 5.69D-01 3.00D+00 1.02D+00 1.07D+00 1.21D+00 + CP: 1.55D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.84D+00 2.01D+00 1.84D+00 2.98D+00 3.00D+00 + CP: 3.00D+00 3.00D+00 1.75D+00 1.42D+00 + E= -5224.89907630853 Delta-E= -0.000000000400 Rises=F Damp=F + DIIS: error= 2.21D-07 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5224.89907630853 IErMin=20 ErrMin= 2.21D-07 + ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-11 BMatP= 1.77D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.966D-05 0.129D-04 0.121D-04-0.307D-04-0.227D-04-0.248D-03 + Coeff-Com: -0.124D-02-0.996D-03 0.574D-02 0.712D-02-0.880D-02-0.280D-01 + Coeff-Com: -0.165D-01 0.551D-01 0.112D+00-0.263D-01-0.213D+00-0.141D+00 + Coeff-Com: 0.345D+00 0.911D+00 + Coeff: -0.966D-05 0.129D-04 0.121D-04-0.307D-04-0.227D-04-0.248D-03 + Coeff: -0.124D-02-0.996D-03 0.574D-02 0.712D-02-0.880D-02-0.280D-01 + Coeff: -0.165D-01 0.551D-01 0.112D+00-0.263D-01-0.213D+00-0.141D+00 + Coeff: 0.345D+00 0.911D+00 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=7.44D-08 MaxDP=8.98D-06 DE=-4.00D-10 OVMax= 2.25D-05 + + Cycle 21 Pass 1 IDiag 1: + Restarting incremental Fock formation. + E= -5224.89907630879 Delta-E= -0.000000000262 Rises=F Damp=F + DIIS: error= 1.84D-07 at cycle 21 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5224.89907630879 IErMin=20 ErrMin= 1.84D-07 + ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-11 BMatP= 7.85D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.936D-07 0.258D-04 0.345D-04-0.537D-06-0.244D-03-0.120D-02 + Coeff-Com: -0.162D-02 0.235D-02 0.574D-02 0.271D-02-0.139D-01-0.235D-01 + Coeff-Com: 0.798D-02 0.720D-01 0.560D-01-0.867D-01-0.187D+00-0.191D+00 + Coeff-Com: 0.420D+00 0.937D+00 + Coeff: -0.936D-07 0.258D-04 0.345D-04-0.537D-06-0.244D-03-0.120D-02 + Coeff: -0.162D-02 0.235D-02 0.574D-02 0.271D-02-0.139D-01-0.235D-01 + Coeff: 0.798D-02 0.720D-01 0.560D-01-0.867D-01-0.187D+00-0.191D+00 + Coeff: 0.420D+00 0.937D+00 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=4.42D-06 DE=-2.62D-10 OVMax= 2.08D-05 + + Cycle 22 Pass 1 IDiag 1: + RMSU= 4.64D-08 CP: 1.00D+00 + E= -5224.89907630900 Delta-E= -0.000000000204 Rises=F Damp=F + DIIS: error= 1.61D-07 at cycle 22 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5224.89907630900 IErMin=20 ErrMin= 1.61D-07 + ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-11 BMatP= 5.52D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D-04 0.454D-04 0.171D-04 0.101D-04 0.184D-03-0.285D-03 + Coeff-Com: -0.323D-02-0.209D-02 0.956D-02 0.160D-01-0.108D-02-0.458D-01 + Coeff-Com: -0.566D-01 0.590D-01 0.145D+00 0.214D-01-0.450D+00-0.627D+00 + Coeff-Com: 0.562D+00 0.137D+01 + Coeff: 0.128D-04 0.454D-04 0.171D-04 0.101D-04 0.184D-03-0.285D-03 + Coeff: -0.323D-02-0.209D-02 0.956D-02 0.160D-01-0.108D-02-0.458D-01 + Coeff: -0.566D-01 0.590D-01 0.145D+00 0.214D-01-0.450D+00-0.627D+00 + Coeff: 0.562D+00 0.137D+01 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=6.39D-08 MaxDP=6.20D-06 DE=-2.04D-10 OVMax= 3.49D-05 + + Cycle 23 Pass 1 IDiag 1: + RMSU= 1.99D-08 CP: 1.00D+00 2.31D+00 + E= -5224.89907630915 Delta-E= -0.000000000152 Rises=F Damp=F + DIIS: error= 1.08D-07 at cycle 23 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5224.89907630915 IErMin=20 ErrMin= 1.08D-07 + ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-11 BMatP= 3.64D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.945D-05 0.383D-04 0.164D-03 0.855D-03 0.675D-03-0.407D-02 + Coeff-Com: -0.496D-02 0.559D-02 0.215D-01 0.149D-01-0.399D-01-0.921D-01 + Coeff-Com: 0.195D-02 0.169D+00 0.153D+00-0.181D+00-0.761D+00-0.307D+00 + Coeff-Com: 0.972D+00 0.105D+01 + Coeff: 0.945D-05 0.383D-04 0.164D-03 0.855D-03 0.675D-03-0.407D-02 + Coeff: -0.496D-02 0.559D-02 0.215D-01 0.149D-01-0.399D-01-0.921D-01 + Coeff: 0.195D-02 0.169D+00 0.153D+00-0.181D+00-0.761D+00-0.307D+00 + Coeff: 0.972D+00 0.105D+01 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=5.32D-08 MaxDP=6.08D-06 DE=-1.52D-10 OVMax= 3.39D-05 + + Cycle 24 Pass 1 IDiag 1: + RMSU= 1.65D-08 CP: 1.00D+00 3.00D+00 2.32D+00 + E= -5224.89907630936 Delta-E= -0.000000000208 Rises=F Damp=F + DIIS: error= 6.10D-08 at cycle 24 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5224.89907630936 IErMin=20 ErrMin= 6.10D-08 + ErrMax= 6.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-12 BMatP= 2.40D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.325D-04 0.903D-04 0.287D-03 0.250D-03-0.116D-02-0.138D-02 + Coeff-Com: 0.279D-03 0.489D-02 0.666D-02-0.401D-02-0.229D-01-0.201D-01 + Coeff-Com: 0.266D-01 0.629D-01 0.101D+00-0.680D-01-0.395D+00-0.204D+00 + Coeff-Com: 0.473D+00 0.104D+01 + Coeff: 0.325D-04 0.903D-04 0.287D-03 0.250D-03-0.116D-02-0.138D-02 + Coeff: 0.279D-03 0.489D-02 0.666D-02-0.401D-02-0.229D-01-0.201D-01 + Coeff: 0.266D-01 0.629D-01 0.101D+00-0.680D-01-0.395D+00-0.204D+00 + Coeff: 0.473D+00 0.104D+01 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=3.14D-08 MaxDP=4.08D-06 DE=-2.08D-10 OVMax= 2.16D-05 + + Cycle 25 Pass 1 IDiag 1: + RMSU= 1.21D-08 CP: 1.00D+00 3.00D+00 3.00D+00 2.24D+00 + E= -5224.89907630938 Delta-E= -0.000000000025 Rises=F Damp=F + DIIS: error= 2.67D-08 at cycle 25 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5224.89907630938 IErMin=20 ErrMin= 2.67D-08 + ErrMax= 2.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-12 BMatP= 7.69D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.398D-04-0.253D-03-0.222D-03 0.989D-03 0.147D-02-0.157D-02 + Coeff-Com: -0.627D-02-0.370D-02 0.130D-01 0.271D-01-0.697D-02-0.528D-01 + Coeff-Com: -0.371D-01 0.995D-01 0.272D+00-0.427D-01-0.478D+00-0.204D+00 + Coeff-Com: 0.522D+00 0.898D+00 + Coeff: -0.398D-04-0.253D-03-0.222D-03 0.989D-03 0.147D-02-0.157D-02 + Coeff: -0.627D-02-0.370D-02 0.130D-01 0.271D-01-0.697D-02-0.528D-01 + Coeff: -0.371D-01 0.995D-01 0.272D+00-0.427D-01-0.478D+00-0.204D+00 + Coeff: 0.522D+00 0.898D+00 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=1.92D-08 MaxDP=1.98D-06 DE=-2.46D-11 OVMax= 9.82D-06 + + Cycle 26 Pass 1 IDiag 1: + RMSU= 1.05D-08 CP: 1.00D+00 3.00D+00 3.00D+00 2.60D+00 2.23D+00 + E= -5224.89907630942 Delta-E= -0.000000000035 Rises=F Damp=F + DIIS: error= 1.73D-08 at cycle 26 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5224.89907630942 IErMin=20 ErrMin= 1.73D-08 + ErrMax= 1.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 3.25D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.455D-04-0.196D-04 0.390D-03 0.315D-03-0.110D-02-0.260D-02 + Coeff-Com: -0.994D-03 0.718D-02 0.125D-01-0.275D-02-0.261D-01-0.213D-01 + Coeff-Com: 0.254D-01 0.116D+00 0.652D-01-0.135D+00-0.193D+00-0.868D-01 + Coeff-Com: 0.357D+00 0.885D+00 + Coeff: -0.455D-04-0.196D-04 0.390D-03 0.315D-03-0.110D-02-0.260D-02 + Coeff: -0.994D-03 0.718D-02 0.125D-01-0.275D-02-0.261D-01-0.213D-01 + Coeff: 0.254D-01 0.116D+00 0.652D-01-0.135D+00-0.193D+00-0.868D-01 + Coeff: 0.357D+00 0.885D+00 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=1.36D-08 MaxDP=1.12D-06 DE=-3.46D-11 OVMax= 3.78D-06 + + Cycle 27 Pass 1 IDiag 1: + RMSU= 3.27D-09 CP: 1.00D+00 3.00D+00 3.00D+00 2.59D+00 3.00D+00 + CP: 1.89D+00 + E= -5224.89907630938 Delta-E= 0.000000000038 Rises=F Damp=F + DIIS: error= 1.50D-08 at cycle 27 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -5224.89907630942 IErMin=20 ErrMin= 1.50D-08 + ErrMax= 1.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-13 BMatP= 1.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.219D-06-0.912D-04-0.151D-03 0.371D-03 0.932D-03 0.216D-03 + Coeff-Com: -0.237D-02-0.453D-02 0.365D-02 0.928D-02 0.158D-02-0.319D-01 + Coeff-Com: -0.383D-01 0.637D-01 0.104D+00-0.387D-01-0.241D+00-0.135D+00 + Coeff-Com: 0.440D+00 0.869D+00 + Coeff: 0.219D-06-0.912D-04-0.151D-03 0.371D-03 0.932D-03 0.216D-03 + Coeff: -0.237D-02-0.453D-02 0.365D-02 0.928D-02 0.158D-02-0.319D-01 + Coeff: -0.383D-01 0.637D-01 0.104D+00-0.387D-01-0.241D+00-0.135D+00 + Coeff: 0.440D+00 0.869D+00 + Gap= 0.132 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=9.80D-09 MaxDP=9.31D-07 DE= 3.82D-11 OVMax= 1.90D-06 + + Error on total polarization charges = 0.04225 + SCF Done: E(UM06) = -5224.89907631 A.U. after 27 cycles + NFock= 27 Conv=0.98D-08 -V/T= 2.0385 + = 0.0000 = 0.0000 = 0.5000 = 0.7686 S= 0.5093 + = 0.00000000000 + KE= 5.031413518745D+03 PE=-1.956455148943D+04 EE= 5.701975577377D+03 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.23 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7686, after 0.7503 + Leave Link 502 at Tue Dec 19 08:55:43 2023, MaxMem= 4718592000 cpu: 37454.2 elap: 1056.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -483.09977-300.04404 -62.71302 -56.42223 -56.42156 + Alpha occ. eigenvalues -- -56.42140 -35.93793 -31.28489 -31.28125 -31.25695 + Alpha occ. eigenvalues -- -14.42146 -14.42120 -10.30459 -10.30364 -10.30222 + Alpha occ. eigenvalues -- -10.30095 -10.27433 -10.27210 -10.27048 -10.26404 + Alpha occ. eigenvalues -- -10.26331 -10.25978 -10.25797 -10.25125 -10.24749 + Alpha occ. eigenvalues -- -10.24388 -10.24211 -10.23786 -10.23502 -10.23412 + Alpha occ. eigenvalues -- -10.23349 -8.75707 -6.84479 -6.53107 -6.52853 + Alpha occ. eigenvalues -- -6.52825 -4.88753 -4.87370 -4.87355 -4.06267 + Alpha occ. eigenvalues -- -2.63879 -2.63076 -2.58960 -2.58883 -2.58865 + Alpha occ. eigenvalues -- -2.58655 -2.58655 -2.58179 -1.95068 -1.94662 + Alpha occ. eigenvalues -- -1.94658 -1.93478 -1.93478 -0.99925 -0.97336 + Alpha occ. eigenvalues -- -0.87466 -0.83753 -0.83689 -0.82882 -0.79516 + Alpha occ. eigenvalues -- -0.79212 -0.75876 -0.73416 -0.71830 -0.71300 + Alpha occ. eigenvalues -- -0.69852 -0.68668 -0.66444 -0.64870 -0.63451 + Alpha occ. eigenvalues -- -0.61944 -0.61100 -0.58655 -0.55601 -0.53471 + Alpha occ. eigenvalues -- -0.52214 -0.50241 -0.50215 -0.49339 -0.48030 + Alpha occ. eigenvalues -- -0.47327 -0.45791 -0.45299 -0.45206 -0.45075 + Alpha occ. eigenvalues -- -0.44443 -0.43264 -0.43208 -0.42766 -0.41382 + Alpha occ. eigenvalues -- -0.40485 -0.40112 -0.39937 -0.39865 -0.39561 + Alpha occ. eigenvalues -- -0.39121 -0.38727 -0.37945 -0.35467 -0.35299 + Alpha occ. eigenvalues -- -0.35232 -0.33826 -0.33127 -0.31986 -0.30587 + Alpha occ. eigenvalues -- -0.29945 -0.29188 -0.27388 -0.26724 -0.26297 + Alpha occ. eigenvalues -- -0.26037 -0.25931 -0.23901 -0.23668 -0.23364 + Alpha occ. eigenvalues -- -0.21849 -0.21386 -0.20983 + Alpha virt. eigenvalues -- -0.07760 -0.04526 -0.03345 -0.01672 -0.01411 + Alpha virt. eigenvalues -- -0.01109 0.01150 0.02609 0.03608 0.04136 + Alpha virt. eigenvalues -- 0.05291 0.05663 0.06065 0.06703 0.07197 + Alpha virt. eigenvalues -- 0.07863 0.08351 0.08922 0.09667 0.09902 + Alpha virt. eigenvalues -- 0.10486 0.10782 0.11259 0.11459 0.12013 + Alpha virt. eigenvalues -- 0.12290 0.12853 0.13351 0.13964 0.14151 + Alpha virt. eigenvalues -- 0.14519 0.15150 0.15293 0.15546 0.15644 + Alpha virt. eigenvalues -- 0.15934 0.16431 0.16861 0.17149 0.18050 + Alpha virt. eigenvalues -- 0.18263 0.18658 0.19042 0.19344 0.19632 + Alpha virt. eigenvalues -- 0.19890 0.20110 0.20634 0.21627 0.21699 + Alpha virt. eigenvalues -- 0.22191 0.22721 0.22928 0.23011 0.23370 + Alpha virt. eigenvalues -- 0.24298 0.24547 0.25012 0.25621 0.25802 + Alpha virt. eigenvalues -- 0.25896 0.26501 0.26881 0.27353 0.27462 + Alpha virt. eigenvalues -- 0.27836 0.28121 0.28464 0.28746 0.29034 + Alpha virt. eigenvalues -- 0.29734 0.30278 0.30543 0.30884 0.31296 + Alpha virt. eigenvalues -- 0.31701 0.32271 0.32486 0.32809 0.33391 + Alpha virt. eigenvalues -- 0.33492 0.33979 0.34324 0.34522 0.35057 + Alpha virt. eigenvalues -- 0.35236 0.35596 0.35769 0.35968 0.36203 + Alpha virt. eigenvalues -- 0.36467 0.36856 0.37170 0.37207 0.38004 + Alpha virt. eigenvalues -- 0.38226 0.38567 0.38902 0.39605 0.39804 + Alpha virt. eigenvalues -- 0.40222 0.40346 0.40773 0.41035 0.41738 + Alpha virt. eigenvalues -- 0.41931 0.42425 0.43201 0.43234 0.43638 + Alpha virt. eigenvalues -- 0.44039 0.44404 0.45058 0.45114 0.45838 + Alpha virt. eigenvalues -- 0.46022 0.46395 0.46917 0.47235 0.47659 + Alpha virt. eigenvalues -- 0.48199 0.48346 0.48594 0.49092 0.49675 + Alpha virt. eigenvalues -- 0.49774 0.49974 0.50276 0.51123 0.51439 + Alpha virt. eigenvalues -- 0.51603 0.51825 0.52711 0.53466 0.53849 + Alpha virt. eigenvalues -- 0.54599 0.54651 0.55136 0.55513 0.56605 + Alpha virt. eigenvalues -- 0.57648 0.57850 0.58186 0.58931 0.59159 + Alpha virt. eigenvalues -- 0.59933 0.60417 0.60986 0.61502 0.62066 + Alpha virt. eigenvalues -- 0.63030 0.63969 0.64184 0.64486 0.64723 + Alpha virt. eigenvalues -- 0.65516 0.65873 0.65931 0.66307 0.66676 + Alpha virt. eigenvalues -- 0.67254 0.67724 0.68386 0.68871 0.69288 + Alpha virt. eigenvalues -- 0.69417 0.70489 0.70777 0.71696 0.72269 + Alpha virt. eigenvalues -- 0.72641 0.72880 0.73249 0.73626 0.74217 + Alpha virt. eigenvalues -- 0.74313 0.75779 0.76414 0.76604 0.76745 + Alpha virt. eigenvalues -- 0.77695 0.78305 0.78537 0.79552 0.80303 + Alpha virt. eigenvalues -- 0.80435 0.81366 0.82334 0.82789 0.83403 + Alpha virt. eigenvalues -- 0.83764 0.84764 0.85283 0.85554 0.85986 + Alpha virt. eigenvalues -- 0.86542 0.86850 0.88084 0.88635 0.89072 + Alpha virt. eigenvalues -- 0.89561 0.90523 0.91285 0.91514 0.92056 + Alpha virt. eigenvalues -- 0.92737 0.93244 0.94157 0.94435 0.95061 + Alpha virt. eigenvalues -- 0.95901 0.97412 0.97786 0.98016 0.98556 + Alpha virt. eigenvalues -- 0.99194 1.00332 1.01312 1.02009 1.02230 + Alpha virt. eigenvalues -- 1.03059 1.03809 1.04801 1.05702 1.06436 + Alpha virt. eigenvalues -- 1.07454 1.07772 1.08179 1.08655 1.09671 + Alpha virt. eigenvalues -- 1.09844 1.10054 1.10477 1.11158 1.11511 + Alpha virt. eigenvalues -- 1.12207 1.13111 1.13563 1.14507 1.14835 + Alpha virt. eigenvalues -- 1.15579 1.16541 1.17516 1.19127 1.19604 + Alpha virt. eigenvalues -- 1.20466 1.21030 1.21969 1.22379 1.22588 + Alpha virt. eigenvalues -- 1.23496 1.23629 1.23945 1.24410 1.25229 + Alpha virt. eigenvalues -- 1.25380 1.27563 1.27738 1.28248 1.29036 + Alpha virt. eigenvalues -- 1.29244 1.30148 1.30883 1.31460 1.32009 + Alpha virt. eigenvalues -- 1.32630 1.33196 1.33735 1.34053 1.34907 + Alpha virt. eigenvalues -- 1.35396 1.35489 1.36239 1.36472 1.37805 + Alpha virt. eigenvalues -- 1.38081 1.39209 1.40476 1.40806 1.42333 + Alpha virt. eigenvalues -- 1.42706 1.43879 1.44034 1.44289 1.44622 + Alpha virt. eigenvalues -- 1.45674 1.46572 1.46981 1.47582 1.48070 + Alpha virt. eigenvalues -- 1.48170 1.49088 1.49735 1.50058 1.50689 + Alpha virt. eigenvalues -- 1.50793 1.51472 1.51920 1.52290 1.52554 + Alpha virt. eigenvalues -- 1.52956 1.53915 1.54206 1.54448 1.54525 + Alpha virt. eigenvalues -- 1.55123 1.55664 1.56306 1.57544 1.58049 + Alpha virt. eigenvalues -- 1.58439 1.59010 1.59083 1.60089 1.60198 + Alpha virt. eigenvalues -- 1.60507 1.60985 1.61319 1.61852 1.62042 + Alpha virt. eigenvalues -- 1.62241 1.62755 1.63396 1.63534 1.64099 + Alpha virt. eigenvalues -- 1.64603 1.64916 1.65489 1.66794 1.67195 + Alpha virt. eigenvalues -- 1.67872 1.68597 1.68943 1.69070 1.69531 + Alpha virt. eigenvalues -- 1.70344 1.71150 1.72247 1.72598 1.73173 + Alpha virt. eigenvalues -- 1.73389 1.74665 1.74921 1.75649 1.76097 + Alpha virt. eigenvalues -- 1.77394 1.78163 1.79174 1.79520 1.80008 + Alpha virt. eigenvalues -- 1.81283 1.81775 1.82346 1.82816 1.83968 + Alpha virt. eigenvalues -- 1.84249 1.84826 1.85869 1.86519 1.86790 + Alpha virt. eigenvalues -- 1.88013 1.88631 1.90870 1.91895 1.92556 + Alpha virt. eigenvalues -- 1.92740 1.93830 1.94575 1.96342 1.96827 + Alpha virt. eigenvalues -- 1.97740 1.98464 1.99078 1.99342 1.99886 + Alpha virt. eigenvalues -- 2.01589 2.02283 2.02725 2.03792 2.04670 + Alpha virt. eigenvalues -- 2.05342 2.05886 2.06225 2.07104 2.08093 + Alpha virt. eigenvalues -- 2.10492 2.10613 2.11614 2.13732 2.13853 + Alpha virt. eigenvalues -- 2.14490 2.14861 2.15220 2.16417 2.17520 + Alpha virt. eigenvalues -- 2.17800 2.18331 2.19029 2.19206 2.20115 + Alpha virt. eigenvalues -- 2.21420 2.21580 2.23095 2.23672 2.24869 + Alpha virt. eigenvalues -- 2.26111 2.28345 2.28443 2.29145 2.30024 + Alpha virt. eigenvalues -- 2.31026 2.31544 2.32611 2.33990 2.35178 + Alpha virt. eigenvalues -- 2.35702 2.36178 2.36669 2.38103 2.38682 + Alpha virt. eigenvalues -- 2.40561 2.41137 2.41898 2.42791 2.43439 + Alpha virt. eigenvalues -- 2.44900 2.46012 2.46922 2.47389 2.48370 + Alpha virt. eigenvalues -- 2.49113 2.49447 2.49926 2.50422 2.51043 + Alpha virt. eigenvalues -- 2.51572 2.52220 2.52409 2.52971 2.53549 + Alpha virt. eigenvalues -- 2.54465 2.55165 2.55570 2.55955 2.56484 + Alpha virt. eigenvalues -- 2.56685 2.57753 2.58088 2.58476 2.59769 + Alpha virt. eigenvalues -- 2.60046 2.61293 2.62801 2.63281 2.64329 + Alpha virt. eigenvalues -- 2.64659 2.65513 2.65986 2.66557 2.67082 + Alpha virt. eigenvalues -- 2.67371 2.68012 2.68238 2.68641 2.69451 + Alpha virt. eigenvalues -- 2.69993 2.70489 2.71851 2.72988 2.73447 + Alpha virt. eigenvalues -- 2.74215 2.74807 2.75522 2.76455 2.76944 + Alpha virt. eigenvalues -- 2.78159 2.78476 2.79262 2.79811 2.80153 + Alpha virt. eigenvalues -- 2.81188 2.81614 2.82179 2.83339 2.83453 + Alpha virt. eigenvalues -- 2.84521 2.84743 2.86034 2.86283 2.86776 + Alpha virt. eigenvalues -- 2.87762 2.88483 2.90199 2.90590 2.91004 + Alpha virt. eigenvalues -- 2.92058 2.92699 2.93404 2.93644 2.94650 + Alpha virt. eigenvalues -- 2.96016 2.96539 2.96674 2.97811 2.99004 + Alpha virt. eigenvalues -- 2.99279 3.00079 3.00779 3.01005 3.01429 + Alpha virt. eigenvalues -- 3.02047 3.02381 3.03382 3.03662 3.03810 + Alpha virt. eigenvalues -- 3.04329 3.05139 3.05862 3.06113 3.07204 + Alpha virt. eigenvalues -- 3.07573 3.08103 3.08154 3.09018 3.09378 + Alpha virt. eigenvalues -- 3.10127 3.10599 3.11496 3.11530 3.12155 + Alpha virt. eigenvalues -- 3.12357 3.13021 3.14483 3.14849 3.15056 + Alpha virt. eigenvalues -- 3.15473 3.16022 3.16578 3.17414 3.17531 + Alpha virt. eigenvalues -- 3.17609 3.18536 3.18951 3.19691 3.20129 + Alpha virt. eigenvalues -- 3.20963 3.21596 3.22768 3.23492 3.23958 + Alpha virt. eigenvalues -- 3.24241 3.24451 3.24827 3.25265 3.26100 + Alpha virt. eigenvalues -- 3.26308 3.26917 3.27146 3.27947 3.28286 + Alpha virt. eigenvalues -- 3.28713 3.29641 3.29850 3.30064 3.30551 + Alpha virt. eigenvalues -- 3.31101 3.32013 3.32348 3.32914 3.33363 + Alpha virt. eigenvalues -- 3.34547 3.34895 3.35915 3.36402 3.37342 + Alpha virt. eigenvalues -- 3.37660 3.38074 3.38895 3.39379 3.39950 + Alpha virt. eigenvalues -- 3.40902 3.41921 3.42367 3.43150 3.43940 + Alpha virt. eigenvalues -- 3.44254 3.45095 3.45619 3.46737 3.47422 + Alpha virt. eigenvalues -- 3.48084 3.48600 3.48883 3.49760 3.50823 + Alpha virt. eigenvalues -- 3.51309 3.52178 3.52496 3.53038 3.54801 + Alpha virt. eigenvalues -- 3.55914 3.56777 3.57157 3.57707 3.59807 + Alpha virt. eigenvalues -- 3.60457 3.61466 3.61908 3.62209 3.63617 + Alpha virt. eigenvalues -- 3.64568 3.66468 3.67431 3.67780 3.68420 + Alpha virt. eigenvalues -- 3.70803 3.71945 3.72129 3.73155 3.73664 + Alpha virt. eigenvalues -- 3.74294 3.76008 3.77418 3.77690 3.78870 + Alpha virt. eigenvalues -- 3.80496 3.80752 3.81315 3.82134 3.83630 + Alpha virt. eigenvalues -- 3.84598 3.85733 3.86844 3.87684 3.89429 + Alpha virt. eigenvalues -- 3.90109 3.90809 3.92149 3.92509 3.95314 + Alpha virt. eigenvalues -- 3.96577 3.97814 3.99753 4.01271 4.02631 + Alpha virt. eigenvalues -- 4.02850 4.03490 4.03665 4.04891 4.05501 + Alpha virt. eigenvalues -- 4.05801 4.09585 4.10494 4.11013 4.11475 + Alpha virt. eigenvalues -- 4.13607 4.14042 4.14566 4.15744 4.16564 + Alpha virt. eigenvalues -- 4.17384 4.17630 4.18492 4.18547 4.19924 + Alpha virt. eigenvalues -- 4.20844 4.21480 4.22665 4.23077 4.23742 + Alpha virt. eigenvalues -- 4.24040 4.25139 4.25832 4.26921 4.27254 + Alpha virt. eigenvalues -- 4.28254 4.29365 4.30367 4.31672 4.32429 + Alpha virt. eigenvalues -- 4.32893 4.33906 4.34916 4.35166 4.37398 + Alpha virt. eigenvalues -- 4.39738 4.40388 4.41268 4.42558 4.43023 + Alpha virt. eigenvalues -- 4.43860 4.45132 4.45770 4.46867 4.47949 + Alpha virt. eigenvalues -- 4.49141 4.49641 4.57691 4.58059 4.59496 + Alpha virt. eigenvalues -- 4.59885 4.60958 4.61068 4.62025 4.62459 + Alpha virt. eigenvalues -- 4.63206 4.64008 4.68944 4.69844 4.74705 + Alpha virt. eigenvalues -- 4.76764 4.78875 4.80496 4.83512 4.84170 + Alpha virt. eigenvalues -- 4.85583 4.86408 4.88988 4.93200 4.94835 + Alpha virt. eigenvalues -- 4.95956 4.98090 4.98764 4.99806 5.02595 + Alpha virt. eigenvalues -- 5.03819 5.06106 5.07994 5.08954 5.10166 + Alpha virt. eigenvalues -- 5.11765 5.15629 5.17557 5.20356 5.24051 + Alpha virt. eigenvalues -- 5.24605 5.26414 5.26819 5.32121 5.33110 + Alpha virt. eigenvalues -- 5.34500 5.38984 5.40149 5.40540 5.45632 + Alpha virt. eigenvalues -- 5.49557 5.53774 5.60053 5.63434 5.64244 + Alpha virt. eigenvalues -- 5.64939 5.65608 5.66075 5.67543 5.76803 + Alpha virt. eigenvalues -- 5.77827 5.82428 5.84553 5.91187 5.98473 + Alpha virt. eigenvalues -- 6.06747 6.06882 6.35189 7.66370 22.19579 + Alpha virt. eigenvalues -- 22.35472 22.40913 22.41458 22.46287 22.51171 + Alpha virt. eigenvalues -- 22.58627 22.64171 22.65807 22.69595 22.70196 + Alpha virt. eigenvalues -- 22.72406 22.74247 22.82029 23.05056 23.12801 + Alpha virt. eigenvalues -- 23.18291 23.20375 23.32091 32.74923 32.90343 + Alpha virt. eigenvalues -- 34.65619 34.69635 35.00137 43.00244 117.92835 + Beta occ. eigenvalues -- -483.09968-300.04361 -62.71294 -56.42222 -56.42131 + Beta occ. eigenvalues -- -56.42128 -35.92088 -31.26364 -31.26080 -31.24835 + Beta occ. eigenvalues -- -14.42048 -14.42024 -10.30476 -10.30381 -10.30237 + Beta occ. eigenvalues -- -10.30111 -10.27439 -10.27226 -10.27065 -10.26397 + Beta occ. eigenvalues -- -10.26324 -10.25968 -10.25786 -10.25124 -10.24748 + Beta occ. eigenvalues -- -10.24386 -10.24215 -10.23790 -10.23496 -10.23413 + Beta occ. eigenvalues -- -10.23343 -8.75700 -6.84479 -6.53105 -6.52828 + Beta occ. eigenvalues -- -6.52817 -4.88753 -4.87370 -4.87355 -3.99235 + Beta occ. eigenvalues -- -2.58965 -2.58869 -2.58859 -2.58640 -2.58640 + Beta occ. eigenvalues -- -2.55188 -2.54829 -2.54321 -1.95068 -1.94662 + Beta occ. eigenvalues -- -1.94658 -1.93479 -1.93478 -0.99829 -0.97216 + Beta occ. eigenvalues -- -0.87465 -0.83750 -0.83684 -0.82856 -0.79512 + Beta occ. eigenvalues -- -0.79211 -0.75871 -0.73410 -0.71832 -0.71284 + Beta occ. eigenvalues -- -0.69681 -0.68637 -0.66444 -0.64867 -0.63421 + Beta occ. eigenvalues -- -0.61943 -0.61068 -0.58655 -0.55539 -0.53451 + Beta occ. eigenvalues -- -0.52126 -0.50230 -0.50199 -0.49336 -0.48030 + Beta occ. eigenvalues -- -0.47343 -0.45798 -0.45279 -0.45172 -0.45034 + Beta occ. eigenvalues -- -0.44380 -0.43229 -0.42916 -0.42750 -0.41405 + Beta occ. eigenvalues -- -0.40458 -0.40090 -0.39925 -0.39571 -0.39515 + Beta occ. eigenvalues -- -0.39110 -0.38695 -0.37937 -0.35239 -0.34997 + Beta occ. eigenvalues -- -0.33827 -0.33129 -0.32878 -0.31869 -0.30581 + Beta occ. eigenvalues -- -0.29179 -0.28423 -0.27183 -0.26694 -0.26009 + Beta occ. eigenvalues -- -0.24986 -0.24142 -0.23551 -0.20432 -0.20193 + Beta occ. eigenvalues -- -0.19043 -0.18800 + Beta virt. eigenvalues -- -0.07663 -0.04561 -0.03362 -0.01666 -0.01410 + Beta virt. eigenvalues -- -0.01174 0.00867 0.01079 0.02663 0.03640 + Beta virt. eigenvalues -- 0.04293 0.05377 0.05756 0.06118 0.06714 + Beta virt. eigenvalues -- 0.07243 0.07878 0.08361 0.08939 0.09769 + Beta virt. eigenvalues -- 0.09893 0.10526 0.10813 0.11274 0.11573 + Beta virt. eigenvalues -- 0.12065 0.12380 0.12878 0.13393 0.13950 + Beta virt. eigenvalues -- 0.14219 0.14536 0.15163 0.15308 0.15626 + Beta virt. eigenvalues -- 0.15803 0.15961 0.16414 0.16888 0.17144 + Beta virt. eigenvalues -- 0.18045 0.18301 0.18739 0.19112 0.19350 + Beta virt. eigenvalues -- 0.19654 0.19961 0.20200 0.20686 0.21653 + Beta virt. eigenvalues -- 0.21739 0.22257 0.22779 0.23043 0.23060 + Beta virt. eigenvalues -- 0.23402 0.24347 0.24665 0.25036 0.25636 + Beta virt. eigenvalues -- 0.25826 0.25933 0.26539 0.26863 0.27362 + Beta virt. eigenvalues -- 0.27474 0.27837 0.28075 0.28433 0.28889 + Beta virt. eigenvalues -- 0.29075 0.29682 0.30286 0.30585 0.30912 + Beta virt. eigenvalues -- 0.31304 0.31728 0.32258 0.32495 0.32818 + Beta virt. eigenvalues -- 0.33410 0.33485 0.34014 0.34332 0.34522 + Beta virt. eigenvalues -- 0.35063 0.35247 0.35654 0.35791 0.35992 + Beta virt. eigenvalues -- 0.36179 0.36525 0.36868 0.37177 0.37217 + Beta virt. eigenvalues -- 0.38035 0.38262 0.38571 0.38980 0.39631 + Beta virt. eigenvalues -- 0.39817 0.40237 0.40352 0.40800 0.41041 + Beta virt. eigenvalues -- 0.41758 0.41972 0.42491 0.43219 0.43305 + Beta virt. eigenvalues -- 0.43690 0.44085 0.44437 0.45088 0.45162 + Beta virt. eigenvalues -- 0.45853 0.46116 0.46466 0.46947 0.47388 + Beta virt. eigenvalues -- 0.47684 0.48242 0.48376 0.48659 0.49168 + Beta virt. eigenvalues -- 0.49699 0.49802 0.49970 0.50311 0.51148 + Beta virt. eigenvalues -- 0.51458 0.51706 0.51848 0.52771 0.53500 + Beta virt. eigenvalues -- 0.53829 0.54677 0.54727 0.55218 0.55538 + Beta virt. eigenvalues -- 0.56664 0.57706 0.57939 0.58216 0.58998 + Beta virt. eigenvalues -- 0.59208 0.60023 0.60447 0.61025 0.61515 + Beta virt. eigenvalues -- 0.62118 0.63100 0.63988 0.64204 0.64525 + Beta virt. eigenvalues -- 0.64773 0.65512 0.65950 0.65972 0.66324 + Beta virt. eigenvalues -- 0.66737 0.67304 0.67712 0.68400 0.68872 + Beta virt. eigenvalues -- 0.69325 0.69446 0.70544 0.70838 0.71731 + Beta virt. eigenvalues -- 0.72303 0.72653 0.72916 0.73280 0.73685 + Beta virt. eigenvalues -- 0.74208 0.74352 0.75788 0.76390 0.76692 + Beta virt. eigenvalues -- 0.76767 0.77732 0.78305 0.78587 0.79599 + Beta virt. eigenvalues -- 0.80334 0.80529 0.81502 0.82344 0.82795 + Beta virt. eigenvalues -- 0.83446 0.83788 0.84797 0.85316 0.85564 + Beta virt. eigenvalues -- 0.86028 0.86577 0.86897 0.88097 0.88701 + Beta virt. eigenvalues -- 0.89103 0.89579 0.90546 0.91312 0.91540 + Beta virt. eigenvalues -- 0.92079 0.92758 0.93244 0.94209 0.94495 + Beta virt. eigenvalues -- 0.95068 0.95939 0.97450 0.97834 0.98039 + Beta virt. eigenvalues -- 0.98591 0.99224 1.00400 1.01510 1.02084 + Beta virt. eigenvalues -- 1.02333 1.03097 1.03834 1.04820 1.05750 + Beta virt. eigenvalues -- 1.06531 1.07573 1.07838 1.08239 1.08705 + Beta virt. eigenvalues -- 1.09699 1.09906 1.10118 1.10522 1.11230 + Beta virt. eigenvalues -- 1.11580 1.12264 1.13161 1.13597 1.14614 + Beta virt. eigenvalues -- 1.14937 1.15642 1.16595 1.17546 1.19227 + Beta virt. eigenvalues -- 1.19634 1.20510 1.21105 1.22018 1.22523 + Beta virt. eigenvalues -- 1.22802 1.23593 1.23661 1.24047 1.24593 + Beta virt. eigenvalues -- 1.25254 1.25468 1.27685 1.27878 1.28365 + Beta virt. eigenvalues -- 1.29135 1.29316 1.30209 1.30937 1.31664 + Beta virt. eigenvalues -- 1.32016 1.32830 1.33245 1.34012 1.34194 + Beta virt. eigenvalues -- 1.34944 1.35443 1.35545 1.36266 1.36688 + Beta virt. eigenvalues -- 1.37841 1.38114 1.39298 1.40506 1.40851 + Beta virt. eigenvalues -- 1.42405 1.42724 1.43916 1.44068 1.44397 + Beta virt. eigenvalues -- 1.44646 1.45702 1.46608 1.47044 1.47628 + Beta virt. eigenvalues -- 1.48095 1.48187 1.49144 1.49746 1.50096 + Beta virt. eigenvalues -- 1.50755 1.50838 1.51506 1.51950 1.52334 + Beta virt. eigenvalues -- 1.52599 1.53018 1.53990 1.54253 1.54480 + Beta virt. eigenvalues -- 1.54559 1.55174 1.55703 1.56339 1.57576 + Beta virt. eigenvalues -- 1.58109 1.58510 1.59061 1.59202 1.60144 + Beta virt. eigenvalues -- 1.60246 1.60646 1.61051 1.61397 1.61875 + Beta virt. eigenvalues -- 1.62083 1.62289 1.62818 1.63453 1.63606 + Beta virt. eigenvalues -- 1.64201 1.64698 1.65043 1.65590 1.66877 + Beta virt. eigenvalues -- 1.67220 1.67914 1.68612 1.68996 1.69041 + Beta virt. eigenvalues -- 1.69600 1.70392 1.71207 1.72280 1.72642 + Beta virt. eigenvalues -- 1.73290 1.73415 1.74658 1.74968 1.75650 + Beta virt. eigenvalues -- 1.76118 1.77427 1.78179 1.79222 1.79572 + Beta virt. eigenvalues -- 1.80054 1.81288 1.81833 1.82356 1.82870 + Beta virt. eigenvalues -- 1.84003 1.84279 1.84902 1.85895 1.86530 + Beta virt. eigenvalues -- 1.86851 1.88069 1.88677 1.90928 1.91902 + Beta virt. eigenvalues -- 1.92573 1.92733 1.93840 1.94591 1.96438 + Beta virt. eigenvalues -- 1.96930 1.97744 1.98479 1.99097 1.99391 + Beta virt. eigenvalues -- 1.99860 2.01724 2.02310 2.02784 2.03819 + Beta virt. eigenvalues -- 2.04723 2.05384 2.05884 2.06430 2.07122 + Beta virt. eigenvalues -- 2.08105 2.10496 2.10615 2.11671 2.13734 + Beta virt. eigenvalues -- 2.13863 2.14514 2.14884 2.15238 2.16484 + Beta virt. eigenvalues -- 2.17520 2.17812 2.18433 2.19042 2.19287 + Beta virt. eigenvalues -- 2.20176 2.21445 2.21572 2.23116 2.23658 + Beta virt. eigenvalues -- 2.24884 2.26119 2.28357 2.28452 2.29148 + Beta virt. eigenvalues -- 2.30053 2.31049 2.31606 2.32656 2.34019 + Beta virt. eigenvalues -- 2.35224 2.35702 2.36256 2.36686 2.38125 + Beta virt. eigenvalues -- 2.38674 2.40597 2.41197 2.41927 2.42956 + Beta virt. eigenvalues -- 2.43492 2.44973 2.46078 2.46969 2.47436 + Beta virt. eigenvalues -- 2.48529 2.49174 2.49531 2.49954 2.50455 + Beta virt. eigenvalues -- 2.51065 2.51603 2.52280 2.52459 2.53021 + Beta virt. eigenvalues -- 2.53577 2.54522 2.55297 2.55588 2.55987 + Beta virt. eigenvalues -- 2.56528 2.56734 2.57767 2.58162 2.58551 + Beta virt. eigenvalues -- 2.59808 2.60072 2.61363 2.62847 2.63307 + Beta virt. eigenvalues -- 2.64363 2.64695 2.65542 2.66030 2.66573 + Beta virt. eigenvalues -- 2.67232 2.67394 2.67997 2.68298 2.68691 + Beta virt. eigenvalues -- 2.69469 2.70014 2.70524 2.71859 2.73031 + Beta virt. eigenvalues -- 2.73494 2.74246 2.74837 2.75568 2.76483 + Beta virt. eigenvalues -- 2.76960 2.78234 2.78527 2.79288 2.79845 + Beta virt. eigenvalues -- 2.80218 2.81200 2.81636 2.82216 2.83364 + Beta virt. eigenvalues -- 2.83517 2.84547 2.84776 2.86083 2.86311 + Beta virt. eigenvalues -- 2.86790 2.87765 2.88529 2.90209 2.90627 + Beta virt. eigenvalues -- 2.91017 2.92060 2.92672 2.93406 2.93682 + Beta virt. eigenvalues -- 2.94647 2.96013 2.96543 2.96682 2.97847 + Beta virt. eigenvalues -- 2.99026 2.99297 3.00090 3.00803 3.01017 + Beta virt. eigenvalues -- 3.01444 3.02051 3.02396 3.03396 3.03673 + Beta virt. eigenvalues -- 3.03829 3.04340 3.05151 3.05876 3.06159 + Beta virt. eigenvalues -- 3.07209 3.07570 3.08110 3.08163 3.09026 + Beta virt. eigenvalues -- 3.09388 3.10123 3.10612 3.11518 3.11545 + Beta virt. eigenvalues -- 3.12161 3.12369 3.13035 3.14485 3.14865 + Beta virt. eigenvalues -- 3.15059 3.15472 3.16029 3.16588 3.17429 + Beta virt. eigenvalues -- 3.17544 3.17602 3.18539 3.18960 3.19698 + Beta virt. eigenvalues -- 3.20142 3.20987 3.21590 3.22785 3.23494 + Beta virt. eigenvalues -- 3.23971 3.24260 3.24471 3.24846 3.25278 + Beta virt. eigenvalues -- 3.26113 3.26333 3.26935 3.27150 3.27954 + Beta virt. eigenvalues -- 3.28308 3.28720 3.29643 3.29855 3.30098 + Beta virt. eigenvalues -- 3.30576 3.31104 3.32008 3.32370 3.32921 + Beta virt. eigenvalues -- 3.33362 3.34559 3.34900 3.35912 3.36416 + Beta virt. eigenvalues -- 3.37353 3.37657 3.38088 3.38900 3.39376 + Beta virt. eigenvalues -- 3.39942 3.40889 3.41908 3.42366 3.43142 + Beta virt. eigenvalues -- 3.43943 3.44252 3.45126 3.45635 3.46747 + Beta virt. eigenvalues -- 3.47439 3.48068 3.48615 3.48878 3.49781 + Beta virt. eigenvalues -- 3.50830 3.51326 3.52171 3.52486 3.53026 + Beta virt. eigenvalues -- 3.54822 3.55904 3.56781 3.57161 3.57727 + Beta virt. eigenvalues -- 3.59822 3.60466 3.61464 3.61905 3.62204 + Beta virt. eigenvalues -- 3.63614 3.64564 3.66465 3.67428 3.67780 + Beta virt. eigenvalues -- 3.68416 3.70824 3.71964 3.72150 3.73155 + Beta virt. eigenvalues -- 3.73686 3.74307 3.76021 3.77419 3.77675 + Beta virt. eigenvalues -- 3.78887 3.80533 3.80752 3.81358 3.82164 + Beta virt. eigenvalues -- 3.83649 3.84622 3.85744 3.86872 3.87727 + Beta virt. eigenvalues -- 3.89456 3.90142 3.90817 3.92154 3.92562 + Beta virt. eigenvalues -- 3.95319 3.96584 3.97827 3.99724 4.01303 + Beta virt. eigenvalues -- 4.02640 4.02856 4.03490 4.03680 4.04899 + Beta virt. eigenvalues -- 4.05514 4.05815 4.09595 4.10513 4.11121 + Beta virt. eigenvalues -- 4.11541 4.13618 4.14038 4.14582 4.15779 + Beta virt. eigenvalues -- 4.16582 4.17406 4.17655 4.18523 4.18567 + Beta virt. eigenvalues -- 4.19967 4.20881 4.21500 4.22693 4.23169 + Beta virt. eigenvalues -- 4.23817 4.24059 4.25188 4.25880 4.26974 + Beta virt. eigenvalues -- 4.27269 4.28245 4.29480 4.30371 4.31699 + Beta virt. eigenvalues -- 4.32512 4.32994 4.33908 4.34922 4.35177 + Beta virt. eigenvalues -- 4.37439 4.39755 4.40468 4.41305 4.42672 + Beta virt. eigenvalues -- 4.43319 4.43971 4.45171 4.46195 4.47237 + Beta virt. eigenvalues -- 4.48253 4.49340 4.49701 4.58188 4.59004 + Beta virt. eigenvalues -- 4.59670 4.60377 4.61016 4.61540 4.62073 + Beta virt. eigenvalues -- 4.62553 4.63367 4.64244 4.69026 4.69925 + Beta virt. eigenvalues -- 4.74738 4.76831 4.78924 4.80551 4.83620 + Beta virt. eigenvalues -- 4.84214 4.85566 4.86756 4.89021 4.93248 + Beta virt. eigenvalues -- 4.95016 4.96161 4.98126 4.98875 4.99946 + Beta virt. eigenvalues -- 5.02641 5.03789 5.06109 5.07952 5.09033 + Beta virt. eigenvalues -- 5.10203 5.11922 5.15701 5.17532 5.20441 + Beta virt. eigenvalues -- 5.24304 5.24834 5.26469 5.26900 5.32162 + Beta virt. eigenvalues -- 5.33289 5.34983 5.39291 5.40684 5.40926 + Beta virt. eigenvalues -- 5.45653 5.49596 5.53937 5.61686 5.64971 + Beta virt. eigenvalues -- 5.65799 5.67156 5.68360 5.70159 5.70490 + Beta virt. eigenvalues -- 5.77711 5.79050 5.82856 5.84920 5.92332 + Beta virt. eigenvalues -- 6.01572 6.06866 6.09339 6.35103 7.66479 + Beta virt. eigenvalues -- 22.19579 22.35475 22.40916 22.41465 22.46292 + Beta virt. eigenvalues -- 22.51170 22.58625 22.64170 22.65807 22.69589 + Beta virt. eigenvalues -- 22.70194 22.72404 22.74245 22.82028 23.05056 + Beta virt. eigenvalues -- 23.12799 23.18289 23.20374 23.32095 32.74997 + Beta virt. eigenvalues -- 32.90424 34.65618 34.69635 35.00138 43.00243 + Beta virt. eigenvalues -- 117.92835 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.414722 0.063892 0.162240 -0.214662 0.230378 -0.005182 + 2 C 0.063892 5.792971 0.084065 0.158613 -0.151675 0.044267 + 3 C 0.162240 0.084065 5.523565 0.092703 0.088395 -0.143210 + 4 C -0.214662 0.158613 0.092703 5.823758 0.010107 0.218873 + 5 C 0.230378 -0.151675 0.088395 0.010107 5.735908 -0.058691 + 6 C -0.005182 0.044267 -0.143210 0.218873 -0.058691 5.941822 + 7 H -0.091299 0.485324 -0.061317 0.013288 -0.006452 0.016838 + 8 H 0.018616 -0.078696 0.489814 -0.095173 0.023598 -0.008767 + 9 C -0.006036 0.009509 -0.105551 0.129617 -0.110131 0.018855 + 10 H 0.000095 -0.000700 0.017572 -0.069327 -0.019391 0.001636 + 11 H 0.000694 -0.002062 0.002228 -0.020364 0.005099 -0.002003 + 12 H 0.000061 0.001570 -0.027524 -0.068068 0.011246 -0.000960 + 13 H 0.017952 -0.005764 0.016598 -0.080605 0.462975 -0.063598 + 14 H -0.062849 0.010017 -0.002627 0.012545 -0.043546 0.437952 + 15 I 0.314767 -0.078039 0.013261 0.002487 0.016421 -0.089375 + 16 Br 0.004978 -0.000209 0.000368 0.001106 -0.016464 -0.031264 + 17 Ni 0.010511 -0.008459 0.003695 -0.009801 0.009499 -0.012233 + 18 N 0.013770 -0.004556 0.002129 -0.003169 0.005475 -0.012737 + 19 C 0.000137 -0.000879 0.000005 -0.000226 0.001396 -0.002376 + 20 C -0.000720 0.000168 -0.000030 0.000003 -0.000069 0.001407 + 21 C 0.000508 0.000121 -0.000010 -0.000012 0.000060 -0.000423 + 22 C -0.007784 0.002058 0.000943 0.000152 -0.000349 0.001316 + 23 C -0.026321 0.020440 -0.002717 0.002965 -0.003971 -0.001965 + 24 C 0.009352 -0.019405 -0.006928 -0.004896 0.001179 0.001756 + 25 C 0.002905 -0.026174 0.002827 0.000354 -0.000177 -0.000605 + 26 C 0.001274 0.001765 -0.006205 -0.001892 0.001050 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-0.000000 0.000000 0.000000 0.000003 + 12 H -0.000000 0.000000 -0.000000 0.000000 -0.000002 0.000059 + 13 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 0.000009 + 14 H 0.000002 -0.000000 0.000001 -0.000001 -0.000000 -0.000000 + 15 I -0.000022 0.000004 -0.000018 -0.000001 0.000000 -0.000000 + 16 Br 0.000008 0.000000 -0.000000 0.000000 0.000000 0.000008 + 17 Ni 0.000100 0.000009 0.000033 0.000005 0.000005 0.000094 + 18 N 0.000805 -0.000022 0.000139 0.000113 -0.000000 0.000012 + 19 C 0.000030 -0.000072 -0.000571 0.000149 -0.000000 0.000001 + 20 C 0.000378 -0.000208 0.001270 -0.000139 0.000000 -0.000000 + 21 C -0.003876 0.000529 -0.003036 0.000461 -0.000001 0.000000 + 22 C 0.001821 -0.000400 0.005067 -0.000872 0.000004 -0.000005 + 23 C -0.000779 0.000209 -0.001911 -0.001245 0.000026 -0.000168 + 24 C -0.000166 0.000034 -0.001667 -0.002071 0.000237 -0.000768 + 25 C -0.000004 0.000000 -0.000602 0.005307 -0.000516 0.001857 + 26 C 0.000000 -0.000001 0.000471 -0.003229 0.000717 -0.003719 + 27 C -0.000000 0.000000 -0.000139 0.001240 -0.000400 0.000804 + 28 C 0.000001 -0.000000 0.000130 -0.000566 0.000033 -0.000172 + 29 N 0.000012 0.000000 0.000097 0.000114 -0.000014 0.000660 + 30 C -0.000849 -0.000011 -0.000035 0.000003 -0.000000 0.000000 + 31 H 0.003698 -0.000073 0.000068 -0.000002 0.000000 -0.000000 + 32 H -0.000073 0.000460 -0.000076 0.000004 0.000000 0.000000 + 33 H 0.000068 -0.000076 0.002560 -0.001317 0.000004 -0.000002 + 34 H -0.000002 0.000004 -0.001317 0.002639 -0.000081 0.000067 + 35 H 0.000000 0.000000 0.000004 -0.000081 0.000458 -0.000082 + 36 H -0.000000 0.000000 -0.000002 0.000067 -0.000082 0.003700 + 37 C 0.000000 -0.000000 0.000004 -0.000043 -0.000003 -0.001156 + 38 H 0.000033 0.000000 0.000001 0.000000 0.000000 -0.000000 + 39 H 0.000062 0.000001 0.000001 -0.000000 -0.000000 -0.000000 + 40 H -0.000476 0.000002 -0.000002 0.000000 -0.000000 0.000000 + 41 H -0.000000 0.000000 -0.000000 0.000002 0.000001 0.000098 + 42 H 0.000000 -0.000000 0.000000 0.000001 0.000000 0.000039 + 43 H 0.000000 0.000000 0.000000 -0.000002 0.000001 -0.000431 + 37 38 39 40 41 42 + 1 C -0.000355 0.000024 -0.000039 0.000005 -0.000392 0.000014 + 2 C 0.000346 -0.000003 0.000024 -0.000001 0.000225 -0.000008 + 3 C -0.000701 0.000001 -0.000003 0.000000 -0.000272 0.000013 + 4 C 0.002163 -0.000002 0.000003 -0.000000 0.003052 -0.000059 + 5 C -0.000199 0.000014 -0.000012 0.000001 -0.004274 0.000061 + 6 C 0.000732 -0.000041 -0.000020 -0.000000 0.001155 -0.000039 + 7 H 0.000003 -0.000000 0.000000 -0.000000 0.000001 -0.000000 + 8 H -0.000034 0.000000 -0.000000 0.000000 -0.000010 0.000001 + 9 C -0.000384 -0.000000 0.000000 -0.000000 -0.000043 -0.000005 + 10 H 0.000004 -0.000000 -0.000000 0.000000 0.000161 -0.000002 + 11 H 0.000014 -0.000000 -0.000000 0.000000 0.000001 -0.000000 + 12 H -0.000145 -0.000000 0.000000 -0.000000 -0.000025 0.000005 + 13 H -0.000056 0.000000 -0.000005 0.000000 -0.000068 0.000003 + 14 H 0.000039 0.000008 0.000066 -0.000005 0.000011 0.000000 + 15 I 0.000001 0.000000 0.000022 0.000003 -0.000001 -0.000000 + 16 Br -0.001369 0.000598 0.000314 -0.000199 0.000603 0.000223 + 17 Ni -0.001147 0.000106 -0.000688 -0.000383 -0.002960 0.000557 + 18 N -0.000649 -0.000316 0.000204 -0.000102 0.000149 -0.000015 + 19 C -0.000024 0.002616 0.002107 -0.002780 0.000017 -0.000002 + 20 C 0.000008 0.000699 -0.000366 0.000518 -0.000001 0.000000 + 21 C -0.000008 -0.000125 -0.000110 0.000233 0.000001 -0.000000 + 22 C 0.000049 0.000073 0.000027 -0.000098 -0.000006 0.000002 + 23 C 0.001487 -0.000162 0.000247 -0.000057 -0.000142 -0.000008 + 24 C -0.000520 0.000078 -0.000080 0.000030 0.000382 -0.000078 + 25 C -0.002706 0.000004 0.000000 0.000001 0.000011 0.000106 + 26 C 0.003059 -0.000000 0.000000 -0.000000 -0.000010 -0.000162 + 27 C -0.004375 0.000001 0.000000 0.000000 -0.001144 0.000735 + 28 C 0.000502 -0.000005 0.000005 0.000000 -0.000236 0.001954 + 29 N 0.002315 -0.000000 0.000022 -0.000009 0.000052 0.000071 + 30 C -0.000018 -0.003789 -0.002177 0.005136 0.000003 0.000001 + 31 H 0.000000 0.000033 0.000062 -0.000476 -0.000000 0.000000 + 32 H -0.000000 0.000000 0.000001 0.000002 0.000000 -0.000000 + 33 H 0.000004 0.000001 0.000001 -0.000002 -0.000000 0.000000 + 34 H -0.000043 0.000000 -0.000000 0.000000 0.000002 0.000001 + 35 H -0.000003 0.000000 -0.000000 -0.000000 0.000001 0.000000 + 36 H -0.001156 -0.000000 -0.000000 0.000000 0.000098 0.000039 + 37 C 0.006602 0.000000 0.000001 -0.000000 0.002114 -0.003899 + 38 H 0.000000 0.001759 0.001696 -0.000416 0.000001 -0.000001 + 39 H 0.000001 0.001696 0.000958 -0.000519 -0.000001 0.000000 + 40 H -0.000000 -0.000416 -0.000519 -0.000681 0.000000 0.000000 + 41 H 0.002114 0.000001 -0.000001 0.000000 -0.001697 0.001166 + 42 H -0.003899 -0.000001 0.000000 0.000000 0.001166 0.001092 + 43 H 0.004017 0.000000 0.000000 -0.000000 -0.000187 -0.000155 + 43 + 1 C -0.000005 + 2 C 0.000009 + 3 C -0.000066 + 4 C 0.000236 + 5 C -0.000135 + 6 C 0.000038 + 7 H -0.000000 + 8 H -0.000005 + 9 C 0.000043 + 10 H 0.000002 + 11 H 0.000001 + 12 H -0.000048 + 13 H -0.000036 + 14 H 0.000001 + 15 I 0.000000 + 16 Br -0.000176 + 17 Ni -0.000290 + 18 N -0.000009 + 19 C 0.000000 + 20 C 0.000000 + 21 C -0.000000 + 22 C 0.000001 + 23 C 0.000030 + 24 C -0.000036 + 25 C -0.000059 + 26 C 0.000146 + 27 C 0.001030 + 28 C -0.002571 + 29 N -0.000091 + 30 C -0.000000 + 31 H 0.000000 + 32 H 0.000000 + 33 H 0.000000 + 34 H -0.000002 + 35 H 0.000001 + 36 H -0.000431 + 37 C 0.004017 + 38 H 0.000000 + 39 H 0.000000 + 40 H -0.000000 + 41 H -0.000187 + 42 H -0.000155 + 43 H -0.001008 + Mulliken charges and spin densities: + 1 2 + 1 C 0.151715 0.008065 + 2 C -0.303519 0.002621 + 3 C -0.136909 -0.008581 + 4 C 0.067341 0.027623 + 5 C -0.160032 -0.031587 + 6 C -0.245261 -0.000980 + 7 H 0.149150 0.000176 + 8 H 0.120135 0.000105 + 9 C -0.298409 -0.001328 + 10 H 0.118394 0.000219 + 11 H 0.133426 0.000023 + 12 H 0.101217 -0.000199 + 13 H 0.140227 0.000048 + 14 H 0.164701 0.001988 + 15 I 0.027746 -0.001515 + 16 Br -0.621126 0.030215 + 17 Ni 0.117355 0.938286 + 18 N -0.239220 0.041269 + 19 C 0.160288 -0.009352 + 20 C -0.149119 0.008438 + 21 C -0.077302 -0.014478 + 22 C -0.143598 0.007324 + 23 C 0.177656 -0.010757 + 24 C 0.251917 -0.013450 + 25 C -0.163056 0.006442 + 26 C -0.077295 -0.013526 + 27 C -0.176219 0.009092 + 28 C 0.205804 -0.024994 + 29 N -0.239565 0.045181 + 30 C -0.254790 -0.009815 + 31 H 0.126782 0.000770 + 32 H 0.119830 0.000389 + 33 H 0.132851 0.000480 + 34 H 0.139944 0.000495 + 35 H 0.119357 0.000393 + 36 H 0.137388 0.000856 + 37 C -0.311402 0.005670 + 38 H 0.133886 0.002855 + 39 H 0.124442 0.001740 + 40 H 0.100360 0.000201 + 41 H 0.117633 -0.002263 + 42 H 0.144217 0.001611 + 43 H 0.113058 0.000244 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.151715 0.008065 + 2 C -0.154368 0.002798 + 3 C -0.016773 -0.008476 + 4 C 0.067341 0.027623 + 5 C -0.019805 -0.031539 + 6 C -0.080561 0.001008 + 9 C 0.054628 -0.001284 + 15 I 0.027746 -0.001515 + 16 Br -0.621126 0.030215 + 17 Ni 0.117355 0.938286 + 18 N -0.239220 0.041269 + 19 C 0.160288 -0.009352 + 20 C -0.022337 0.009209 + 21 C 0.042528 -0.014089 + 22 C -0.010747 0.007804 + 23 C 0.177656 -0.010757 + 24 C 0.251917 -0.013450 + 25 C -0.023112 0.006937 + 26 C 0.042062 -0.013132 + 27 C -0.038831 0.009948 + 28 C 0.205804 -0.024994 + 29 N -0.239565 0.045181 + 30 C 0.103899 -0.005019 + 37 C 0.063506 0.005263 + Electronic spatial extent (au): = 9158.2876 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 2.9688 Y= -7.5341 Z= 6.1638 Tot= 10.1769 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -167.8178 YY= -182.2414 ZZ= -177.4824 + XY= 26.3387 XZ= 5.9387 YZ= -2.9669 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 8.0294 YY= -6.3942 ZZ= -1.6352 + XY= 26.3387 XZ= 5.9387 YZ= -2.9669 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 66.9382 YYY= 13.0632 ZZZ= -47.4120 XYY= 50.1774 + XXY= -1.3853 XXZ= 22.5205 XZZ= 30.7964 YZZ= 7.8439 + YYZ= 26.1571 XYZ= -7.6274 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4899.7692 YYYY= -3864.8751 ZZZZ= -3118.4805 XXXY= -69.5748 + XXXZ= -65.2210 YYYX= -47.5582 YYYZ= -63.7656 ZZZX= -51.4655 + ZZZY= -111.6388 XXYY= -1510.2950 XXZZ= -1305.4068 YYZZ= -1119.8303 + XXYZ= 5.1469 YYXZ= -78.7392 ZZXY= -62.3866 + N-N= 3.606263316996D+03 E-N=-1.956455148399D+04 KE= 5.031413518745D+03 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) -0.00109 -1.22781 -0.43811 -0.40955 + 2 C(13) 0.00008 0.08975 0.03202 0.02994 + 3 C(13) -0.00043 -0.48069 -0.17152 -0.16034 + 4 C(13) -0.00002 -0.02122 -0.00757 -0.00708 + 5 C(13) -0.00114 -1.27701 -0.45567 -0.42597 + 6 C(13) -0.00102 -1.14276 -0.40776 -0.38118 + 7 H(1) -0.00002 -0.07253 -0.02588 -0.02419 + 8 H(1) 0.00007 0.29072 0.10374 0.09697 + 9 C(13) -0.00017 -0.19037 -0.06793 -0.06350 + 10 H(1) -0.00000 -0.00650 -0.00232 -0.00217 + 11 H(1) -0.00000 -0.01438 -0.00513 -0.00480 + 12 H(1) -0.00001 -0.02661 -0.00949 -0.00888 + 13 H(1) 0.00001 0.03077 0.01098 0.01026 + 14 H(1) -0.00019 -0.85987 -0.30682 -0.28682 + 15 I(127) -0.00000 -0.00001 -0.00000 -0.00000 + 16 Br(79) -0.00810 -9.09962 -3.24697 -3.03531 + 17 Ni(61) 0.41025 -164.15318 -58.57394 -54.75561 + 18 N(14) 0.06143 19.84717 7.08196 6.62030 + 19 C(13) -0.00128 -1.43641 -0.51255 -0.47913 + 20 C(13) 0.00389 4.36878 1.55889 1.45727 + 21 C(13) -0.00132 -1.48888 -0.53127 -0.49664 + 22 C(13) 0.00137 1.54157 0.55007 0.51421 + 23 C(13) -0.00448 -5.03336 -1.79603 -1.67895 + 24 C(13) -0.00442 -4.96746 -1.77251 -1.65697 + 25 C(13) 0.00136 1.52556 0.54436 0.50887 + 26 C(13) -0.00126 -1.42143 -0.50720 -0.47414 + 27 C(13) 0.00392 4.40263 1.57097 1.46856 + 28 C(13) -0.00116 -1.30943 -0.46724 -0.43678 + 29 N(14) 0.06303 20.36495 7.26672 6.79302 + 30 C(13) 0.00327 3.67545 1.31149 1.22600 + 31 H(1) 0.00014 0.61624 0.21989 0.20555 + 32 H(1) 0.00028 1.24318 0.44360 0.41468 + 33 H(1) 0.00007 0.32414 0.11566 0.10812 + 34 H(1) 0.00008 0.34681 0.12375 0.11568 + 35 H(1) 0.00026 1.18015 0.42111 0.39366 + 36 H(1) 0.00014 0.64267 0.22932 0.21437 + 37 C(13) 0.00332 3.73105 1.33133 1.24454 + 38 H(1) -0.00017 -0.77215 -0.27552 -0.25756 + 39 H(1) -0.00020 -0.91452 -0.32632 -0.30505 + 40 H(1) 0.00025 1.10929 0.39582 0.37002 + 41 H(1) -0.00007 -0.33124 -0.11820 -0.11049 + 42 H(1) -0.00031 -1.38353 -0.49368 -0.46149 + 43 H(1) 0.00020 0.90935 0.32448 0.30333 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.001347 0.002319 -0.003666 + 2 Atom -0.001456 0.001657 -0.000201 + 3 Atom 0.000053 0.003330 -0.003384 + 4 Atom -0.002194 0.001811 0.000384 + 5 Atom -0.002372 0.001523 0.000849 + 6 Atom -0.005016 -0.001550 0.006566 + 7 Atom -0.000426 0.001317 -0.000891 + 8 Atom -0.000720 0.001542 -0.000822 + 9 Atom -0.000569 0.000983 -0.000413 + 10 Atom -0.000174 0.000273 -0.000099 + 11 Atom -0.000443 0.000536 -0.000092 + 12 Atom -0.000384 0.001153 -0.000769 + 13 Atom -0.002585 -0.001460 0.004045 + 14 Atom -0.002188 -0.003751 0.005939 + 15 Atom 0.001561 -0.000653 -0.000908 + 16 Atom 0.270534 -0.021660 -0.248874 + 17 Atom 1.205484 0.415796 -1.621281 + 18 Atom 0.052697 -0.047238 -0.005459 + 19 Atom 0.015232 -0.000712 -0.014519 + 20 Atom 0.003352 -0.004253 0.000901 + 21 Atom 0.006906 0.003275 -0.010180 + 22 Atom -0.000999 -0.002228 0.003228 + 23 Atom 0.006704 0.004037 -0.010741 + 24 Atom 0.004802 0.008851 -0.013653 + 25 Atom -0.004323 0.001159 0.003164 + 26 Atom 0.005442 0.006358 -0.011800 + 27 Atom -0.004081 0.002457 0.001623 + 28 Atom 0.007249 0.009684 -0.016933 + 29 Atom -0.052502 0.072638 -0.020135 + 30 Atom 0.004259 0.000932 -0.005191 + 31 Atom 0.001955 -0.000988 -0.000968 + 32 Atom 0.000236 0.000178 -0.000415 + 33 Atom -0.000172 0.000178 -0.000007 + 34 Atom -0.000872 0.001057 -0.000185 + 35 Atom 0.000226 0.000257 -0.000483 + 36 Atom 0.000073 0.000962 -0.001035 + 37 Atom 0.007443 -0.002299 -0.005143 + 38 Atom -0.000186 0.005578 -0.005392 + 39 Atom 0.004694 -0.001296 -0.003398 + 40 Atom 0.001974 -0.000005 -0.001968 + 41 Atom 0.006930 -0.002381 -0.004550 + 42 Atom 0.007394 -0.003756 -0.003638 + 43 Atom 0.002229 -0.000219 -0.002010 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -0.002349 -0.000862 0.000279 + 2 Atom -0.001846 -0.000946 0.001940 + 3 Atom 0.000143 0.001057 -0.000255 + 4 Atom 0.000701 0.000225 0.003136 + 5 Atom 0.000564 0.000783 0.004015 + 6 Atom -0.002918 -0.004543 0.008164 + 7 Atom -0.001294 -0.000283 0.000564 + 8 Atom -0.000136 0.000095 0.000724 + 9 Atom 0.001056 0.000649 0.001316 + 10 Atom 0.001280 0.001098 0.001275 + 11 Atom 0.000515 0.000351 0.000812 + 12 Atom 0.001170 0.000441 0.000764 + 13 Atom 0.001277 0.002338 0.003561 + 14 Atom -0.001280 -0.005054 0.002514 + 15 Atom -0.001417 -0.001210 0.000537 + 16 Atom 0.330861 -0.080402 0.087904 + 17 Atom 0.871062 1.398877 -2.333963 + 18 Atom -0.027097 0.054919 -0.006846 + 19 Atom 0.009312 0.012215 -0.008366 + 20 Atom -0.001503 0.000964 0.002735 + 21 Atom 0.003275 0.009467 -0.009500 + 22 Atom -0.003338 0.000337 0.001169 + 23 Atom -0.000153 0.013241 -0.015454 + 24 Atom -0.000551 0.008084 -0.016493 + 25 Atom -0.001844 -0.001385 -0.000232 + 26 Atom 0.003092 0.005747 -0.010091 + 27 Atom 0.002022 -0.002921 -0.000647 + 28 Atom 0.011710 0.004780 -0.010809 + 29 Atom 0.013975 -0.011922 -0.043718 + 30 Atom 0.007581 0.000283 -0.000517 + 31 Atom 0.000928 0.000859 0.000291 + 32 Atom 0.000134 0.000382 -0.000427 + 33 Atom -0.001453 0.001148 -0.001260 + 34 Atom -0.001193 0.000658 -0.001494 + 35 Atom 0.000117 0.000258 -0.000489 + 36 Atom 0.001746 -0.000469 -0.000582 + 37 Atom 0.006024 -0.000767 -0.001015 + 38 Atom 0.007582 0.001997 0.002462 + 39 Atom 0.006203 -0.003761 -0.002727 + 40 Atom 0.002804 0.000351 0.000207 + 41 Atom 0.007392 0.005027 0.001907 + 42 Atom 0.002657 -0.003466 -0.000916 + 43 Atom 0.002767 -0.000043 -0.000071 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.0038 -0.512 -0.183 -0.171 0.1745 0.0221 0.9844 + 1 C(13) Bbb -0.0005 -0.066 -0.024 -0.022 0.7517 0.6428 -0.1477 + Bcc 0.0043 0.578 0.206 0.193 -0.6360 0.7657 0.0955 + + Baa -0.0023 -0.311 -0.111 -0.104 0.9126 0.4074 0.0344 + 2 C(13) Bbb -0.0014 -0.187 -0.067 -0.062 0.1697 -0.4540 0.8747 + Bcc 0.0037 0.497 0.177 0.166 -0.3720 0.7924 0.4834 + + Baa -0.0037 -0.496 -0.177 -0.165 -0.2728 0.0405 0.9612 + 3 C(13) Bbb 0.0004 0.047 0.017 0.016 0.9615 -0.0227 0.2738 + Bcc 0.0033 0.449 0.160 0.150 0.0329 0.9989 -0.0327 + + Baa -0.0025 -0.330 -0.118 -0.110 0.7932 -0.4395 0.4216 + 4 C(13) Bbb -0.0019 -0.258 -0.092 -0.086 -0.6000 -0.4456 0.6644 + Bcc 0.0044 0.589 0.210 0.196 0.1041 0.7800 0.6171 + + Baa -0.0029 -0.393 -0.140 -0.131 -0.3993 -0.5857 0.7053 + 5 C(13) Bbb -0.0024 -0.322 -0.115 -0.108 0.9087 -0.3551 0.2195 + Bcc 0.0053 0.715 0.255 0.239 0.1219 0.7286 0.6740 + + Baa -0.0067 -0.898 -0.321 -0.300 0.6899 0.6977 -0.1932 + 6 C(13) Bbb -0.0065 -0.876 -0.313 -0.292 0.6660 -0.5070 0.5472 + Bcc 0.0132 1.774 0.633 0.592 -0.2838 0.5061 0.8144 + + Baa -0.0011 -0.596 -0.213 -0.199 0.8574 0.4913 -0.1534 + 7 H(1) Bbb -0.0010 -0.544 -0.194 -0.182 0.2328 -0.1044 0.9669 + Bcc 0.0021 1.140 0.407 0.380 -0.4590 0.8647 0.2039 + + Baa -0.0011 -0.572 -0.204 -0.191 -0.3448 -0.2670 0.8999 + 8 H(1) Bbb -0.0007 -0.361 -0.129 -0.121 0.9377 -0.0545 0.3431 + Bcc 0.0018 0.934 0.333 0.312 -0.0425 0.9622 0.2692 + + Baa -0.0012 -0.162 -0.058 -0.054 -0.0954 -0.4788 0.8728 + 9 C(13) Bbb -0.0011 -0.148 -0.053 -0.049 0.9135 -0.3904 -0.1144 + Bcc 0.0023 0.310 0.111 0.103 0.3955 0.7864 0.4746 + + Baa -0.0013 -0.670 -0.239 -0.223 0.8377 -0.4710 -0.2764 + 10 H(1) Bbb -0.0012 -0.641 -0.229 -0.214 -0.0828 -0.6099 0.7882 + Bcc 0.0025 1.311 0.468 0.437 0.5398 0.6374 0.5499 + + Baa -0.0007 -0.355 -0.127 -0.118 0.9373 -0.3334 -0.1018 + 11 H(1) Bbb -0.0006 -0.346 -0.123 -0.115 -0.0984 -0.5332 0.8403 + Bcc 0.0013 0.701 0.250 0.234 0.3344 0.7776 0.5325 + + Baa -0.0011 -0.564 -0.201 -0.188 -0.5509 0.0029 0.8346 + 12 H(1) Bbb -0.0010 -0.534 -0.191 -0.178 0.6993 -0.5442 0.4635 + Bcc 0.0021 1.098 0.392 0.366 0.4555 0.8390 0.2978 + + Baa -0.0034 -1.823 -0.651 -0.608 0.8493 -0.5277 -0.0143 + 13 H(1) Bbb -0.0031 -1.680 -0.600 -0.561 0.4480 0.7348 -0.5093 + Bcc 0.0066 3.504 1.250 1.169 0.2793 0.4262 0.8605 + + Baa -0.0046 -2.469 -0.881 -0.823 0.8953 0.2499 0.3688 + 14 H(1) Bbb -0.0044 -2.325 -0.830 -0.776 -0.1402 0.9438 -0.2992 + Bcc 0.0090 4.794 1.710 1.599 -0.4228 0.2162 0.8800 + + Baa -0.0014 -0.152 -0.054 -0.051 0.4907 0.3493 0.7982 + 15 I(127) Bbb -0.0013 -0.141 -0.050 -0.047 0.2067 0.8433 -0.4961 + Bcc 0.0027 0.294 0.105 0.098 0.8465 -0.4084 -0.3416 + + Baa -0.3610 -48.421 -17.278 -16.151 0.3898 -0.5679 0.7249 + 16 Br(79) Bbb -0.1257 -16.856 -6.015 -5.623 -0.3776 0.6194 0.6883 + Bcc 0.4866 65.277 23.292 21.774 0.8399 0.5420 -0.0270 + + Baa -3.7023 176.831 63.098 58.984 -0.3182 0.5175 0.7943 + 17 Ni(61) Bbb 1.7520 -83.677 -29.858 -27.912 0.9321 0.3238 0.1625 + Bcc 1.9504 -93.154 -33.240 -31.073 -0.1731 0.7921 -0.5854 + + Baa -0.0560 -2.161 -0.771 -0.721 0.3582 0.8944 -0.2678 + 18 N(14) Bbb -0.0349 -1.347 -0.481 -0.449 -0.3926 0.4045 0.8260 + Bcc 0.0910 3.508 1.252 1.170 0.8471 -0.1907 0.4961 + + Baa -0.0242 -3.252 -1.160 -1.085 -0.3584 0.4356 0.8257 + 19 C(13) Bbb 0.0028 0.373 0.133 0.125 -0.1374 0.8502 -0.5081 + Bcc 0.0215 2.879 1.027 0.960 0.9234 0.2956 0.2448 + + Baa -0.0058 -0.775 -0.276 -0.258 0.1898 0.8986 -0.3956 + 20 C(13) Bbb 0.0020 0.273 0.097 0.091 -0.1643 0.4263 0.8895 + Bcc 0.0037 0.502 0.179 0.167 0.9680 -0.1038 0.2286 + + Baa -0.0189 -2.538 -0.906 -0.846 -0.3593 0.4117 0.8375 + 21 C(13) Bbb 0.0076 1.022 0.365 0.341 0.3651 0.8879 -0.2798 + Bcc 0.0113 1.516 0.541 0.506 0.8588 -0.2052 0.4694 + + Baa -0.0052 -0.692 -0.247 -0.231 0.6271 0.7676 -0.1323 + 22 C(13) Bbb 0.0016 0.221 0.079 0.074 0.7685 -0.5819 0.2661 + Bcc 0.0035 0.471 0.168 0.157 -0.1273 0.2685 0.9548 + + Baa -0.0246 -3.302 -1.178 -1.101 -0.3472 0.4438 0.8261 + 23 C(13) Bbb 0.0054 0.718 0.256 0.240 0.7229 0.6879 -0.0658 + Bcc 0.0193 2.584 0.922 0.862 0.5974 -0.5743 0.5596 + + Baa -0.0240 -3.226 -1.151 -1.076 -0.2357 0.4325 0.8703 + 24 C(13) Bbb 0.0051 0.681 0.243 0.227 0.9207 0.3859 0.0576 + Bcc 0.0190 2.545 0.908 0.849 -0.3110 0.8149 -0.4892 + + Baa -0.0051 -0.687 -0.245 -0.229 0.9445 0.2835 0.1659 + 25 C(13) Bbb 0.0017 0.229 0.082 0.076 -0.2693 0.9575 -0.1032 + Bcc 0.0034 0.458 0.164 0.153 -0.1881 0.0528 0.9807 + + Baa -0.0181 -2.428 -0.866 -0.810 -0.2666 0.3963 0.8786 + 26 C(13) Bbb 0.0072 0.964 0.344 0.321 0.9559 -0.0077 0.2935 + Bcc 0.0109 1.464 0.523 0.489 0.1231 0.9181 -0.3767 + + Baa -0.0056 -0.757 -0.270 -0.253 0.9150 -0.2005 0.3500 + 27 C(13) Bbb 0.0015 0.197 0.070 0.066 -0.1168 0.6989 0.7056 + Bcc 0.0042 0.560 0.200 0.187 0.3862 0.6866 -0.6161 + + Baa -0.0233 -3.125 -1.115 -1.043 -0.2861 0.3887 0.8758 + 28 C(13) Bbb 0.0023 0.315 0.112 0.105 0.7360 -0.4961 0.4606 + Bcc 0.0209 2.810 1.003 0.937 0.6135 0.7764 -0.1441 + + Baa -0.0564 -2.176 -0.776 -0.726 0.9483 0.0048 0.3174 + 29 N(14) Bbb -0.0357 -1.376 -0.491 -0.459 -0.2940 0.3902 0.8725 + Bcc 0.0921 3.552 1.267 1.185 0.1196 0.9207 -0.3714 + + Baa -0.0058 -0.773 -0.276 -0.258 -0.4348 0.5478 0.7148 + 30 C(13) Bbb -0.0046 -0.617 -0.220 -0.206 0.4518 -0.5539 0.6993 + Bcc 0.0104 1.390 0.496 0.464 0.7790 0.6270 -0.0066 + + Baa -0.0013 -0.682 -0.243 -0.227 -0.1235 0.8709 -0.4756 + 31 H(1) Bbb -0.0012 -0.632 -0.226 -0.211 -0.3515 0.4098 0.8417 + Bcc 0.0025 1.314 0.469 0.438 0.9280 0.2711 0.2555 + + Baa -0.0008 -0.424 -0.151 -0.141 -0.3630 0.4161 0.8337 + 32 H(1) Bbb 0.0003 0.183 0.065 0.061 0.6841 0.7265 -0.0647 + Bcc 0.0005 0.241 0.086 0.080 0.6327 -0.5468 0.5484 + + Baa -0.0015 -0.779 -0.278 -0.260 0.7663 0.6405 -0.0501 + 33 H(1) Bbb -0.0011 -0.601 -0.214 -0.200 -0.3205 0.4488 0.8342 + Bcc 0.0026 1.380 0.492 0.460 -0.5568 0.6232 -0.5492 + + Baa -0.0014 -0.772 -0.276 -0.258 0.8651 0.4860 0.1240 + 34 H(1) Bbb -0.0011 -0.608 -0.217 -0.203 -0.3434 0.3935 0.8528 + Bcc 0.0026 1.380 0.492 0.460 -0.3657 0.7803 -0.5073 + + Baa -0.0008 -0.429 -0.153 -0.143 -0.2654 0.4274 0.8643 + 35 H(1) Bbb 0.0003 0.162 0.058 0.054 0.9630 0.1618 0.2157 + Bcc 0.0005 0.267 0.095 0.089 -0.0477 0.8895 -0.4545 + + Baa -0.0013 -0.686 -0.245 -0.229 0.7992 -0.5856 0.1357 + 36 H(1) Bbb -0.0012 -0.636 -0.227 -0.212 0.0171 0.2479 0.9686 + Bcc 0.0025 1.322 0.472 0.441 0.6008 0.7718 -0.2081 + + Baa -0.0058 -0.776 -0.277 -0.259 -0.2525 0.6462 0.7202 + 37 C(13) Bbb -0.0046 -0.619 -0.221 -0.207 0.3581 -0.6291 0.6899 + Bcc 0.0104 1.396 0.498 0.466 0.8989 0.4322 -0.0726 + + Baa -0.0061 -3.241 -1.157 -1.081 -0.3814 0.0532 0.9229 + 38 H(1) Bbb -0.0053 -2.842 -1.014 -0.948 0.7353 -0.5875 0.3378 + Bcc 0.0114 6.084 2.171 2.029 0.5602 0.8074 0.1850 + + Baa -0.0054 -2.880 -1.028 -0.961 -0.2805 0.7883 0.5476 + 39 H(1) Bbb -0.0048 -2.547 -0.909 -0.850 0.5334 -0.3463 0.7718 + Bcc 0.0102 5.427 1.936 1.810 0.7980 0.5086 -0.3234 + + Baa -0.0020 -1.081 -0.386 -0.361 -0.4280 0.5178 0.7408 + 40 H(1) Bbb -0.0020 -1.045 -0.373 -0.349 0.3914 -0.6326 0.6683 + Bcc 0.0040 2.126 0.759 0.709 0.8147 0.5759 0.0681 + + Baa -0.0071 -3.771 -1.346 -1.258 -0.5296 0.5856 0.6137 + 41 H(1) Bbb -0.0056 -2.984 -1.065 -0.995 0.1037 -0.6734 0.7320 + Bcc 0.0127 6.755 2.410 2.253 0.8419 0.4513 0.2959 + + Baa -0.0047 -2.507 -0.894 -0.836 0.1733 0.3907 0.9041 + 42 H(1) Bbb -0.0043 -2.300 -0.821 -0.767 -0.3007 0.8951 -0.3292 + Bcc 0.0090 4.807 1.715 1.603 0.9379 0.2148 -0.2726 + + Baa -0.0021 -1.095 -0.391 -0.365 -0.4041 0.6355 0.6579 + 43 H(1) Bbb -0.0020 -1.056 -0.377 -0.352 0.3668 -0.5463 0.7530 + Bcc 0.0040 2.151 0.768 0.718 0.8379 0.5456 -0.0123 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Dec 19 08:55:44 2023, MaxMem= 4718592000 cpu: 31.0 elap: 1.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l9999.exe) + Unable to Open any file for archive entry. + 1\1\GINC-JST037\SP\UM06\def2TZVP\C19H19Br1I1N2Ni1(2)\GALLARAT\19-Dec-2 + 023\0\\#p m06/Def2TZVP scrf=(smd,solvent=1,4-Dioxane) geom=check guess + =read\\Cat1_TSOA_CfA_Cf0_IRCf\\0,2\C,0,-0.4335927736,-0.9397408666,-2. + 1900663645\C,0,0.9394186019,-0.7200326405,-2.3171146399\C,0,1.82456818 + 46,-1.4841058181,-1.5630847223\C,0,1.3683072746,-2.4751688434,-0.68351 + 46427\C,0,-0.0115006695,-2.6535674497,-0.5551164529\C,0,-0.9165691289, + -1.8921064308,-1.2956760998\H,0,1.3166129307,0.0379664858,-3.005906210 + 4\H,0,2.8989881171,-1.3082307156,-1.6669293757\C,0,2.340446539,-3.3231 + 844038,0.0823910322\H,0,1.8387192223,-3.8999194552,0.8712628967\H,0,2. + 8465923627,-4.0407820191,-0.5839077226\H,0,3.125292047,-2.7089251674,0 + .5505060735\H,0,-0.4093005079,-3.3904450135,0.147164092\H,0,-1.9872294 + 593,-2.0559561417,-1.1665255988\I,0,-1.7663066197,0.1594060567,-3.3576 + 932852\Br,0,-2.6370605196,-1.9856793946,2.1868084762\Ni,0,-1.428210496 + 5,-0.2348033763,1.3281283745\N,0,-1.7143599567,1.3888504018,0.23457244 + 94\C,0,-2.9088493591,1.8611148973,-0.1581600855\C,0,-2.9928658309,3.02 + 11417065,-0.9331229478\C,0,-1.8295326902,3.6777547455,-1.3172833676\C, + 0,-0.6005988737,3.1664155889,-0.9175158664\C,0,-0.579765685,2.01567298 + 9,-0.1311136514\C,0,0.6571734422,1.4041801774,0.3949560698\C,0,1.93907 + 49744,1.8637775057,0.0930629497\C,0,3.0281447521,1.2319274922,0.679970 + 3804\C,0,2.8068317423,0.1719705875,1.5532827158\C,0,1.4996530845,-0.24 + 79502827,1.8122447667\N,0,0.4579404592,0.3625861358,1.2235918566\C,0,- + 4.1170486818,1.089897519,0.253882266\H,0,-3.9730786785,3.3928895694,-1 + .2355734243\H,0,-1.878404015,4.5811744818,-1.9287236457\H,0,0.32592471 + 45,3.6622922174,-1.2053672747\H,0,2.0846573454,2.6988082261,-0.5916342 + 876\H,0,4.0442345599,1.5677382182,0.4617663469\H,0,3.6400324248,-0.335 + 1379863,2.0427921107\C,0,1.1921407981,-1.3578943411,2.7598202625\H,0,- + 4.1339151877,0.9449789421,1.3446195328\H,0,-4.0863266621,0.0797586852, + -0.1839157588\H,0,-5.0408372872,1.5896155367,-0.0641623973\H,0,0.50715 + 28677,-2.0835610488,2.2964387223\H,0,0.6591923994,-0.9649757192,3.6399 + 052345\H,0,2.1042542416,-1.8677510514,3.0949412149\\Version=ES64L-G16R + evC.01\State=2-A\HF=-5224.8990763\S2=0.76861\S2-1=0.\S2A=0.750258\RMSD + =9.800e-09\Dipole=2.6433314,2.7291772,-1.2631561\Quadrupole=11.8425669 + ,3.9211097,-15.7636765,-9.0775352,12.3374696,-1.0031306\PG=C01 [X(C19H + 19Br1I1N2Ni1)]\\@ + The archive entry for this job was punched. + + + + WE LOSE BECAUSE WE WIN + + GAMBLERS, + + RECOLLECTING WHICH, + + TOSS THEIR DICE AGAIN.... + + + EMILY DICKINSON BOLTS OF MELODY NO. 533 + Job cpu time: 0 days 10 hours 26 minutes 33.9 seconds. + Elapsed time: 0 days 0 hours 17 minutes 40.3 seconds. + File lengths (MBytes): RWF= 980 Int= 0 D2E= 0 Chk= 76 Scr= 1 + Normal termination of Gaussian 16 at Tue Dec 19 08:55:44 2023. diff --git a/mol/Cat1_TSOA_CfA_Cf0.com b/mol/Cat1_TSOA_CfA_Cf0.com new file mode 100644 index 0000000..e098941 --- /dev/null +++ b/mol/Cat1_TSOA_CfA_Cf0.com @@ -0,0 +1,66 @@ +%nprocs=36 +%mem=36000MB +%chk=Cat1_TSOA_CfA.chk +#p pbe1pbe/gen opt=(ts,NoEigenTest,calcfc,AddRedun,nolinear,maxstep=5) empiricaldispersion=gd3bj pseudo=read freq=noraman + +Cat1_TSOA_CfA + +0 2 +C -0.296661 -1.300595 0.813158 +C -0.948878 -0.690078 1.903024 +C -2.297276 -0.924764 2.125988 +C -3.037849 -1.804710 1.318625 +C -2.349048 -2.495915 0.315415 +C -0.994376 -2.279714 0.080491 +H -0.401117 -0.001355 2.549029 +H -2.796608 -0.405521 2.949908 +C -4.511563 -1.987240 1.524323 +H -4.862585 -2.945119 1.114108 +H -4.781521 -1.953626 2.590606 +H -5.080978 -1.186637 1.019993 +H -2.884124 -3.228227 -0.296824 +H -0.473318 -2.854447 -0.688827 +I 1.967571 -1.733046 1.013420 +Br 2.054259 0.356389 -2.378222 +Ni 0.629288 -0.044368 -0.490116 +N 0.452482 1.713613 0.567246 +C 1.435951 2.351207 1.219202 +C 1.147481 3.473050 2.008187 +C -0.157033 3.934636 2.097728 +C -1.150393 3.297527 1.362748 +C -0.805262 2.189598 0.590345 +C -1.769946 1.525435 -0.318110 +C -3.121555 1.867199 -0.364221 +C -3.925686 1.268381 -1.326711 +C -3.355989 0.372657 -2.220051 +C -1.996680 0.053829 -2.109676 +N -1.247302 0.613655 -1.151427 +C 2.833897 1.856049 1.071119 +H 1.959187 3.974037 2.537930 +H -0.398038 4.804197 2.713176 +H -2.171586 3.675468 1.372796 +H -3.542312 2.589089 0.334310 +H -4.988306 1.513762 -1.387414 +H -3.951661 -0.092443 -3.007224 +C -1.348639 -0.908740 -3.046333 +H 3.015509 1.546729 0.029754 +H 2.999601 0.968818 1.700415 +H 3.552649 2.632396 1.363625 +H -1.297380 -1.907870 -2.587659 +H -0.315734 -0.593931 -3.260882 +H -1.921279 -0.992936 -3.979303 + +1 17 B +15 17 B +1 15 B + +-Ni -Zn -Br -I 0 +Def2TZVP +**** +-C -H -N -O -F -Cl 0 +Def2SVP +**** + +-Ni -Zn -Br -I 0 +Def2TZVP + diff --git a/mol/Cat1_TSOA_CfA_Cf0.log b/mol/Cat1_TSOA_CfA_Cf0.log new file mode 100644 index 0000000..616fa7e --- /dev/null +++ b/mol/Cat1_TSOA_CfA_Cf0.log @@ -0,0 +1,22551 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1.exe "/tmp/gallarat/11904021.slurm/Gau-348558.inp" -scrdir="/tmp/gallarat/11904021.slurm/" + Entering Link 1 = /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1.exe PID= 348559. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 9-Nov-2023 + ****************************************** + %nprocs=36 + Will use up to 36 processors via shared memory. + %mem=36000MB + %chk=Cat1_TSOA_CfA.chk + ---------------------------------------------------------------------- + #p pbe1pbe/gen opt=(ts,NoEigenTest,calcfc,AddRedun,nolinear,maxstep=5) + empiricaldispersion=gd3bj pseudo=read freq=noraman + ---------------------------------------------------------------------- + 1/5=1,8=5,10=4,11=1,18=120,19=1,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=7,11=2,16=1,17=8,25=1,30=1,71=2,74=-13,124=41,140=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1,13=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/10=1,25=1/1,2,3,16; + 1/5=1,8=5,10=4,11=1,18=20,19=1,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-13,82=7,124=41/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/5=1,8=5,11=1,18=20,19=1,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + Leave Link 1 at Thu Nov 9 17:08:59 2023, MaxMem= 4718592000 cpu: 3.7 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l101.exe) + ------------- + Cat1_TSOA_CfA + ------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C -0.29666 -1.3006 0.81316 + C -0.94888 -0.69008 1.90302 + C -2.29728 -0.92476 2.12599 + C -3.03785 -1.80471 1.31863 + C -2.34905 -2.49592 0.31542 + C -0.99438 -2.27971 0.08049 + H -0.40112 -0.00136 2.54903 + H -2.79661 -0.40552 2.94991 + C -4.51156 -1.98724 1.52432 + H -4.86259 -2.94512 1.11411 + H -4.78152 -1.95363 2.59061 + H -5.08098 -1.18664 1.01999 + H -2.88412 -3.22823 -0.29682 + H -0.47332 -2.85445 -0.68883 + I 1.96757 -1.73305 1.01342 + Br 2.05426 0.35639 -2.37822 + Ni 0.62929 -0.04437 -0.49012 + N 0.45248 1.71361 0.56725 + C 1.43595 2.35121 1.2192 + C 1.14748 3.47305 2.00819 + C -0.15703 3.93464 2.09773 + C -1.15039 3.29753 1.36275 + C -0.80526 2.1896 0.59035 + C -1.76995 1.52544 -0.31811 + C -3.12155 1.8672 -0.36422 + C -3.92569 1.26838 -1.32671 + C -3.35599 0.37266 -2.22005 + C -1.99668 0.05383 -2.10968 + N -1.2473 0.61366 -1.15143 + C 2.8339 1.85605 1.07112 + H 1.95919 3.97404 2.53793 + H -0.39804 4.8042 2.71318 + H -2.17159 3.67547 1.3728 + H -3.54231 2.58909 0.33431 + H -4.98831 1.51376 -1.38741 + H -3.95166 -0.09244 -3.00722 + C -1.34864 -0.90874 -3.04633 + H 3.01551 1.54673 0.02975 + H 2.9996 0.96882 1.70042 + H 3.55265 2.6324 1.36363 + H -1.29738 -1.90787 -2.58766 + H -0.31573 -0.59393 -3.26088 + H -1.92128 -0.99294 -3.9793 + + The following ModRedundant input section has been read: + B 1 17 B + B 15 17 B + B 1 15 B + + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 + NAtoms= 43 NQM= 43 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 1 1 12 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 0 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 1 1 1 1 127 79 58 14 12 12 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 78.9183361 57.9353471 14.0030740 12.0000000 12.0000000 + NucSpn= 1 1 1 1 5 3 0 2 0 0 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 -71.0000000 31.3000000 0.0000000 2.0440000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.8132800 2.1063990 0.0000000 0.4037610 0.0000000 0.0000000 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 53.0000000 35.0000000 28.0000000 7.0000000 6.0000000 6.0000000 + + Atom 21 22 23 24 25 26 27 28 29 30 + IAtWgt= 12 12 12 12 12 12 12 12 14 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 2 0 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 6.0000000 + + Atom 31 32 33 34 35 36 37 38 39 40 + IAtWgt= 1 1 1 1 1 1 12 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 0 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 + + Atom 41 42 43 + IAtWgt= 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Nov 9 17:09:00 2023, MaxMem= 4718592000 cpu: 8.9 elap: 0.3 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4092 calculate D2E/DX2 analytically ! + ! R2 R(1,6) 1.4079 calculate D2E/DX2 analytically ! + ! R3 R(1,15) 2.3138 calculate D2E/DX2 analytically ! + ! R4 R(1,17) 2.0332 calculate D2E/DX2 analytically ! + ! R5 R(2,3) 1.3867 calculate D2E/DX2 analytically ! + ! R6 R(2,7) 1.0917 calculate D2E/DX2 analytically ! + ! R7 R(3,4) 1.4052 calculate D2E/DX2 analytically ! + ! R8 R(3,8) 1.0944 calculate D2E/DX2 analytically ! + ! R9 R(4,5) 1.3995 calculate D2E/DX2 analytically ! + ! R10 R(4,9) 1.4992 calculate D2E/DX2 analytically ! + ! R11 R(5,6) 1.3918 calculate D2E/DX2 analytically ! + ! R12 R(5,13) 1.0943 calculate D2E/DX2 analytically ! + ! R13 R(6,14) 1.0926 calculate D2E/DX2 analytically ! + ! R14 R(9,10) 1.0996 calculate D2E/DX2 analytically ! + ! R15 R(9,11) 1.1004 calculate D2E/DX2 analytically ! + ! R16 R(9,12) 1.1043 calculate D2E/DX2 analytically ! + ! R17 R(15,17) 2.6274 calculate D2E/DX2 analytically ! + ! R18 R(16,17) 2.3992 calculate D2E/DX2 analytically ! + ! R19 R(17,18) 2.0591 calculate D2E/DX2 analytically ! + ! R20 R(17,29) 2.0957 calculate D2E/DX2 analytically ! + ! R21 R(18,19) 1.3412 calculate D2E/DX2 analytically ! + ! R22 R(18,23) 1.345 calculate D2E/DX2 analytically ! + ! R23 R(19,20) 1.4015 calculate D2E/DX2 analytically ! + ! R24 R(19,30) 1.4904 calculate D2E/DX2 analytically ! + ! R25 R(20,21) 1.3867 calculate D2E/DX2 analytically ! + ! R26 R(20,31) 1.0911 calculate D2E/DX2 analytically ! + ! R27 R(21,22) 1.3903 calculate D2E/DX2 analytically ! + ! R28 R(21,32) 1.0922 calculate D2E/DX2 analytically ! + ! R29 R(22,23) 1.394 calculate D2E/DX2 analytically ! + ! R30 R(22,33) 1.0889 calculate D2E/DX2 analytically ! + ! R31 R(23,24) 1.4822 calculate D2E/DX2 analytically ! + ! R32 R(24,25) 1.3949 calculate D2E/DX2 analytically ! + ! R33 R(24,29) 1.3412 calculate D2E/DX2 analytically ! + ! R34 R(25,26) 1.3898 calculate D2E/DX2 analytically ! + ! R35 R(25,34) 1.0891 calculate D2E/DX2 analytically ! + ! R36 R(26,27) 1.3874 calculate D2E/DX2 analytically ! + ! R37 R(26,35) 1.0923 calculate D2E/DX2 analytically ! + ! R38 R(27,28) 1.4006 calculate D2E/DX2 analytically ! + ! R39 R(27,36) 1.0912 calculate D2E/DX2 analytically ! + ! R40 R(28,29) 1.3391 calculate D2E/DX2 analytically ! + ! R41 R(28,37) 1.4912 calculate D2E/DX2 analytically ! + ! R42 R(30,38) 1.1014 calculate D2E/DX2 analytically ! + ! R43 R(30,39) 1.1003 calculate D2E/DX2 analytically ! + ! R44 R(30,40) 1.0977 calculate D2E/DX2 analytically ! + ! R45 R(37,41) 1.1006 calculate D2E/DX2 analytically ! + ! R46 R(37,42) 1.1009 calculate D2E/DX2 analytically ! + ! R47 R(37,43) 1.0979 calculate D2E/DX2 analytically ! + ! A1 A(2,1,6) 118.3189 calculate D2E/DX2 analytically ! + ! A2 A(2,1,15) 117.8351 calculate D2E/DX2 analytically ! + ! A3 A(2,1,17) 116.0291 calculate D2E/DX2 analytically ! + ! A4 A(6,1,15) 113.5781 calculate D2E/DX2 analytically ! + ! A5 A(6,1,17) 108.7713 calculate D2E/DX2 analytically ! + ! A6 A(1,2,3) 120.0702 calculate D2E/DX2 analytically ! + ! A7 A(1,2,7) 119.9176 calculate D2E/DX2 analytically ! + ! A8 A(3,2,7) 119.9692 calculate D2E/DX2 analytically ! + ! A9 A(2,3,4) 121.7397 calculate D2E/DX2 analytically ! + ! A10 A(2,3,8) 118.9726 calculate D2E/DX2 analytically ! + ! A11 A(4,3,8) 119.2869 calculate D2E/DX2 analytically ! + ! A12 A(3,4,5) 117.4999 calculate D2E/DX2 analytically ! + ! A13 A(3,4,9) 121.0302 calculate D2E/DX2 analytically ! + ! A14 A(5,4,9) 121.4693 calculate D2E/DX2 analytically ! + ! A15 A(4,5,6) 121.5553 calculate D2E/DX2 analytically ! + ! A16 A(4,5,13) 119.4012 calculate D2E/DX2 analytically ! + ! A17 A(6,5,13) 119.0426 calculate D2E/DX2 analytically ! + ! A18 A(1,6,5) 120.1679 calculate D2E/DX2 analytically ! + ! A19 A(1,6,14) 119.73 calculate D2E/DX2 analytically ! + ! A20 A(5,6,14) 120.0887 calculate D2E/DX2 analytically ! + ! A21 A(4,9,10) 111.6355 calculate D2E/DX2 analytically ! + ! A22 A(4,9,11) 111.7395 calculate D2E/DX2 analytically ! + ! A23 A(4,9,12) 110.8511 calculate D2E/DX2 analytically ! + ! A24 A(10,9,11) 108.0465 calculate D2E/DX2 analytically ! + ! A25 A(10,9,12) 107.2518 calculate D2E/DX2 analytically ! + ! A26 A(11,9,12) 107.09 calculate D2E/DX2 analytically ! + ! A27 A(1,17,16) 151.418 calculate D2E/DX2 analytically ! + ! A28 A(1,17,18) 99.1629 calculate D2E/DX2 analytically ! + ! A29 A(1,17,29) 89.3393 calculate D2E/DX2 analytically ! + ! A30 A(15,17,16) 104.7843 calculate D2E/DX2 analytically ! + ! A31 A(15,17,18) 107.3743 calculate D2E/DX2 analytically ! + ! A32 A(15,17,29) 146.9808 calculate D2E/DX2 analytically ! + ! A33 A(16,17,18) 108.2106 calculate D2E/DX2 analytically ! + ! A34 A(16,17,29) 103.3594 calculate D2E/DX2 analytically ! + ! A35 A(18,17,29) 79.46 calculate D2E/DX2 analytically ! + ! A36 A(17,18,19) 126.3372 calculate D2E/DX2 analytically ! + ! A37 A(17,18,23) 113.0329 calculate D2E/DX2 analytically ! + ! A38 A(19,18,23) 120.6056 calculate D2E/DX2 analytically ! + ! A39 A(18,19,20) 120.2155 calculate D2E/DX2 analytically ! + ! A40 A(18,19,30) 118.7865 calculate D2E/DX2 analytically ! + ! A41 A(20,19,30) 120.9921 calculate D2E/DX2 analytically ! + ! A42 A(19,20,21) 119.7644 calculate D2E/DX2 analytically ! + ! A43 A(19,20,31) 119.1918 calculate D2E/DX2 analytically ! + ! A44 A(21,20,31) 121.0423 calculate D2E/DX2 analytically ! + ! A45 A(20,21,22) 119.045 calculate D2E/DX2 analytically ! + ! A46 A(20,21,32) 120.5955 calculate D2E/DX2 analytically ! + ! A47 A(22,21,32) 120.3353 calculate D2E/DX2 analytically ! + ! A48 A(21,22,23) 118.7014 calculate D2E/DX2 analytically ! + ! A49 A(21,22,33) 120.4063 calculate D2E/DX2 analytically ! + ! A50 A(23,22,33) 120.8735 calculate D2E/DX2 analytically ! + ! A51 A(18,23,22) 121.4872 calculate D2E/DX2 analytically ! + ! A52 A(18,23,24) 116.0727 calculate D2E/DX2 analytically ! + ! A53 A(22,23,24) 122.3164 calculate D2E/DX2 analytically ! + ! A54 A(23,24,25) 122.7588 calculate D2E/DX2 analytically ! + ! A55 A(23,24,29) 115.5814 calculate D2E/DX2 analytically ! + ! A56 A(25,24,29) 121.5738 calculate D2E/DX2 analytically ! + ! A57 A(24,25,26) 118.5519 calculate D2E/DX2 analytically ! + ! A58 A(24,25,34) 121.0339 calculate D2E/DX2 analytically ! + ! A59 A(26,25,34) 120.4139 calculate D2E/DX2 analytically ! + ! A60 A(25,26,27) 119.1107 calculate D2E/DX2 analytically ! + ! A61 A(25,26,35) 120.3031 calculate D2E/DX2 analytically ! + ! A62 A(27,26,35) 120.5787 calculate D2E/DX2 analytically ! + ! A63 A(26,27,28) 119.6532 calculate D2E/DX2 analytically ! + ! A64 A(26,27,36) 121.0308 calculate D2E/DX2 analytically ! + ! A65 A(28,27,36) 119.3156 calculate D2E/DX2 analytically ! + ! A66 A(27,28,29) 120.2885 calculate D2E/DX2 analytically ! + ! A67 A(27,28,37) 121.2789 calculate D2E/DX2 analytically ! + ! A68 A(29,28,37) 118.4326 calculate D2E/DX2 analytically ! + ! A69 A(17,29,24) 111.4893 calculate D2E/DX2 analytically ! + ! A70 A(17,29,28) 126.5587 calculate D2E/DX2 analytically ! + ! A71 A(24,29,28) 120.7125 calculate D2E/DX2 analytically ! + ! A72 A(19,30,38) 109.9928 calculate D2E/DX2 analytically ! + ! A73 A(19,30,39) 110.6295 calculate D2E/DX2 analytically ! + ! A74 A(19,30,40) 110.6538 calculate D2E/DX2 analytically ! + ! A75 A(38,30,39) 106.8259 calculate D2E/DX2 analytically ! + ! A76 A(38,30,40) 110.036 calculate D2E/DX2 analytically ! + ! A77 A(39,30,40) 108.62 calculate D2E/DX2 analytically ! + ! A78 A(28,37,41) 110.1485 calculate D2E/DX2 analytically ! + ! A79 A(28,37,42) 110.2151 calculate D2E/DX2 analytically ! + ! A80 A(28,37,43) 110.8904 calculate D2E/DX2 analytically ! + ! A81 A(41,37,42) 107.2843 calculate D2E/DX2 analytically ! + ! A82 A(41,37,43) 107.988 calculate D2E/DX2 analytically ! + ! A83 A(42,37,43) 110.2227 calculate D2E/DX2 analytically ! + ! D1 D(6,1,2,3) -8.4434 calculate D2E/DX2 analytically ! + ! D2 D(6,1,2,7) 173.9428 calculate D2E/DX2 analytically ! + ! D3 D(15,1,2,3) -151.4179 calculate D2E/DX2 analytically ! + ! D4 D(15,1,2,7) 30.9682 calculate D2E/DX2 analytically ! + ! D5 D(17,1,2,3) 123.621 calculate D2E/DX2 analytically ! + ! D6 D(17,1,2,7) -53.9929 calculate D2E/DX2 analytically ! + ! D7 D(2,1,6,5) 8.808 calculate D2E/DX2 analytically ! + ! D8 D(2,1,6,14) -172.5229 calculate D2E/DX2 analytically ! + ! D9 D(15,1,6,5) 153.2871 calculate D2E/DX2 analytically ! + ! D10 D(15,1,6,14) -28.0438 calculate D2E/DX2 analytically ! + ! D11 D(17,1,6,5) -126.3973 calculate D2E/DX2 analytically ! + ! D12 D(17,1,6,14) 52.2718 calculate D2E/DX2 analytically ! + ! D13 D(2,1,17,16) 172.091 calculate D2E/DX2 analytically ! + ! D14 D(2,1,17,18) 8.8095 calculate D2E/DX2 analytically ! + ! D15 D(2,1,17,29) -70.4035 calculate D2E/DX2 analytically ! + ! D16 D(6,1,17,16) -51.5596 calculate D2E/DX2 analytically ! + ! D17 D(6,1,17,18) 145.1589 calculate D2E/DX2 analytically ! + ! D18 D(6,1,17,29) 65.9459 calculate D2E/DX2 analytically ! + ! D19 D(1,2,3,4) 2.4597 calculate D2E/DX2 analytically ! + ! D20 D(1,2,3,8) -177.2084 calculate D2E/DX2 analytically ! + ! D21 D(7,2,3,4) -179.9277 calculate D2E/DX2 analytically ! + ! D22 D(7,2,3,8) 0.4042 calculate D2E/DX2 analytically ! + ! D23 D(2,3,4,5) 3.2407 calculate D2E/DX2 analytically ! + ! D24 D(2,3,4,9) -176.4664 calculate D2E/DX2 analytically ! + ! D25 D(8,3,4,5) -177.0922 calculate D2E/DX2 analytically ! + ! D26 D(8,3,4,9) 3.2006 calculate D2E/DX2 analytically ! + ! D27 D(3,4,5,6) -2.8708 calculate D2E/DX2 analytically ! + ! D28 D(3,4,5,13) 176.791 calculate D2E/DX2 analytically ! + ! D29 D(9,4,5,6) 176.835 calculate D2E/DX2 analytically ! + ! D30 D(9,4,5,13) -3.5032 calculate D2E/DX2 analytically ! + ! D31 D(3,4,9,10) -157.9099 calculate D2E/DX2 analytically ! + ! D32 D(3,4,9,11) -36.7823 calculate D2E/DX2 analytically ! + ! D33 D(3,4,9,12) 82.5861 calculate D2E/DX2 analytically ! + ! D34 D(5,4,9,10) 22.3946 calculate D2E/DX2 analytically ! + ! D35 D(5,4,9,11) 143.5222 calculate D2E/DX2 analytically ! + ! D36 D(5,4,9,12) -97.1094 calculate D2E/DX2 analytically ! + ! D37 D(4,5,6,1) -3.1901 calculate D2E/DX2 analytically ! + ! D38 D(4,5,6,14) 178.1456 calculate D2E/DX2 analytically ! + ! D39 D(13,5,6,1) 177.1468 calculate D2E/DX2 analytically ! + ! D40 D(13,5,6,14) -1.5175 calculate D2E/DX2 analytically ! + ! D41 D(1,17,18,19) 106.1888 calculate D2E/DX2 analytically ! + ! D42 D(1,17,18,23) -72.015 calculate D2E/DX2 analytically ! + ! D43 D(15,17,18,19) 47.1267 calculate D2E/DX2 analytically ! + ! D44 D(15,17,18,23) -131.0771 calculate D2E/DX2 analytically ! + ! D45 D(16,17,18,19) -65.4808 calculate D2E/DX2 analytically ! + ! D46 D(16,17,18,23) 116.3154 calculate D2E/DX2 analytically ! + ! D47 D(29,17,18,19) -166.2122 calculate D2E/DX2 analytically ! + ! D48 D(29,17,18,23) 15.584 calculate D2E/DX2 analytically ! + ! D49 D(1,17,29,24) 80.6308 calculate D2E/DX2 analytically ! + ! D50 D(1,17,29,28) -86.6027 calculate D2E/DX2 analytically ! + ! D51 D(15,17,29,24) 86.9137 calculate D2E/DX2 analytically ! + ! D52 D(15,17,29,28) -80.3198 calculate D2E/DX2 analytically ! + ! D53 D(16,17,29,24) -125.2271 calculate D2E/DX2 analytically ! + ! D54 D(16,17,29,28) 67.5394 calculate D2E/DX2 analytically ! + ! D55 D(18,17,29,24) -18.816 calculate D2E/DX2 analytically ! + ! D56 D(18,17,29,28) 173.9506 calculate D2E/DX2 analytically ! + ! D57 D(17,18,19,20) -173.7506 calculate D2E/DX2 analytically ! + ! D58 D(17,18,19,30) 7.1266 calculate D2E/DX2 analytically ! + ! D59 D(23,18,19,20) 4.3288 calculate D2E/DX2 analytically ! + ! D60 D(23,18,19,30) -174.794 calculate D2E/DX2 analytically ! + ! D61 D(17,18,23,22) 173.6777 calculate D2E/DX2 analytically ! + ! D62 D(17,18,23,24) -10.276 calculate D2E/DX2 analytically ! + ! D63 D(19,18,23,22) -4.6412 calculate D2E/DX2 analytically ! + ! D64 D(19,18,23,24) 171.405 calculate D2E/DX2 analytically ! + ! D65 D(18,19,20,21) -0.9331 calculate D2E/DX2 analytically ! + ! D66 D(18,19,20,31) 179.4965 calculate D2E/DX2 analytically ! + ! D67 D(30,19,20,21) 178.17 calculate D2E/DX2 analytically ! + ! D68 D(30,19,20,31) -1.4004 calculate D2E/DX2 analytically ! + ! D69 D(18,19,30,38) 39.3542 calculate D2E/DX2 analytically ! + ! D70 D(18,19,30,39) -78.4272 calculate D2E/DX2 analytically ! + ! D71 D(18,19,30,40) 161.1415 calculate D2E/DX2 analytically ! + ! D72 D(20,19,30,38) -139.7615 calculate D2E/DX2 analytically ! + ! D73 D(20,19,30,39) 102.4571 calculate D2E/DX2 analytically ! + ! D74 D(20,19,30,40) -17.9742 calculate D2E/DX2 analytically ! + ! D75 D(19,20,21,22) -2.1376 calculate D2E/DX2 analytically ! + ! D76 D(19,20,21,32) 179.6472 calculate D2E/DX2 analytically ! + ! D77 D(31,20,21,22) 177.4246 calculate D2E/DX2 analytically ! + ! D78 D(31,20,21,32) -0.7906 calculate D2E/DX2 analytically ! + ! D79 D(20,21,22,23) 1.8715 calculate D2E/DX2 analytically ! + ! D80 D(20,21,22,33) -176.5651 calculate D2E/DX2 analytically ! + ! D81 D(32,21,22,23) -179.9086 calculate D2E/DX2 analytically ! + ! D82 D(32,21,22,33) 1.6548 calculate D2E/DX2 analytically ! + ! D83 D(21,22,23,18) 1.4755 calculate D2E/DX2 analytically ! + ! D84 D(21,22,23,24) -174.3218 calculate D2E/DX2 analytically ! + ! D85 D(33,22,23,18) 179.9045 calculate D2E/DX2 analytically ! + ! D86 D(33,22,23,24) 4.1072 calculate D2E/DX2 analytically ! + ! D87 D(18,23,24,25) 177.1101 calculate D2E/DX2 analytically ! + ! D88 D(18,23,24,29) -6.2171 calculate D2E/DX2 analytically ! + ! D89 D(22,23,24,25) -6.8794 calculate D2E/DX2 analytically ! + ! D90 D(22,23,24,29) 169.7934 calculate D2E/DX2 analytically ! + ! D91 D(23,24,25,26) 174.6364 calculate D2E/DX2 analytically ! + ! D92 D(23,24,25,34) -5.1839 calculate D2E/DX2 analytically ! + ! D93 D(29,24,25,26) -1.8409 calculate D2E/DX2 analytically ! + ! D94 D(29,24,25,34) 178.3388 calculate D2E/DX2 analytically ! + ! D95 D(23,24,29,17) 18.9731 calculate D2E/DX2 analytically ! + ! D96 D(23,24,29,28) -172.9417 calculate D2E/DX2 analytically ! + ! D97 D(25,24,29,17) -164.311 calculate D2E/DX2 analytically ! + ! D98 D(25,24,29,28) 3.7742 calculate D2E/DX2 analytically ! + ! D99 D(24,25,26,27) -1.1003 calculate D2E/DX2 analytically ! + ! D100 D(24,25,26,35) 179.8947 calculate D2E/DX2 analytically ! + ! D101 D(34,25,26,27) 178.7213 calculate D2E/DX2 analytically ! + ! D102 D(34,25,26,35) -0.2837 calculate D2E/DX2 analytically ! + ! D103 D(25,26,27,28) 2.1318 calculate D2E/DX2 analytically ! + ! D104 D(25,26,27,36) -178.1267 calculate D2E/DX2 analytically ! + ! D105 D(35,26,27,28) -178.866 calculate D2E/DX2 analytically ! + ! D106 D(35,26,27,36) 0.8755 calculate D2E/DX2 analytically ! + ! D107 D(26,27,28,29) -0.2893 calculate D2E/DX2 analytically ! + ! D108 D(26,27,28,37) 179.722 calculate D2E/DX2 analytically ! + ! D109 D(36,27,28,29) 179.9647 calculate D2E/DX2 analytically ! + ! D110 D(36,27,28,37) -0.024 calculate D2E/DX2 analytically ! + ! D111 D(27,28,29,17) 163.4919 calculate D2E/DX2 analytically ! + ! D112 D(27,28,29,24) -2.671 calculate D2E/DX2 analytically ! + ! D113 D(37,28,29,17) -16.5191 calculate D2E/DX2 analytically ! + ! D114 D(37,28,29,24) 177.318 calculate D2E/DX2 analytically ! + ! D115 D(27,28,37,41) -97.582 calculate D2E/DX2 analytically ! + ! D116 D(27,28,37,42) 144.2304 calculate D2E/DX2 analytically ! + ! D117 D(27,28,37,43) 21.8987 calculate D2E/DX2 analytically ! + ! D118 D(29,28,37,41) 82.4292 calculate D2E/DX2 analytically ! + ! D119 D(29,28,37,42) -35.7585 calculate D2E/DX2 analytically ! + ! D120 D(29,28,37,43) -158.0901 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 258 maximum allowed number of steps= 258. + Search for a saddle point of order 1. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Nov 9 17:09:00 2023, MaxMem= 4718592000 cpu: 3.5 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.296661 -1.300595 0.813158 + 2 6 0 -0.948878 -0.690078 1.903024 + 3 6 0 -2.297276 -0.924764 2.125988 + 4 6 0 -3.037849 -1.804710 1.318625 + 5 6 0 -2.349048 -2.495915 0.315415 + 6 6 0 -0.994376 -2.279714 0.080491 + 7 1 0 -0.401117 -0.001355 2.549029 + 8 1 0 -2.796608 -0.405521 2.949908 + 9 6 0 -4.511563 -1.987240 1.524323 + 10 1 0 -4.862585 -2.945119 1.114108 + 11 1 0 -4.781521 -1.953626 2.590606 + 12 1 0 -5.080978 -1.186637 1.019993 + 13 1 0 -2.884124 -3.228227 -0.296824 + 14 1 0 -0.473318 -2.854447 -0.688827 + 15 53 0 1.967571 -1.733046 1.013420 + 16 35 0 2.054259 0.356389 -2.378222 + 17 28 0 0.629288 -0.044368 -0.490116 + 18 7 0 0.452482 1.713613 0.567246 + 19 6 0 1.435951 2.351207 1.219202 + 20 6 0 1.147481 3.473050 2.008187 + 21 6 0 -0.157033 3.934636 2.097728 + 22 6 0 -1.150393 3.297527 1.362748 + 23 6 0 -0.805262 2.189598 0.590345 + 24 6 0 -1.769946 1.525435 -0.318110 + 25 6 0 -3.121555 1.867199 -0.364221 + 26 6 0 -3.925686 1.268381 -1.326711 + 27 6 0 -3.355989 0.372657 -2.220051 + 28 6 0 -1.996680 0.053829 -2.109676 + 29 7 0 -1.247302 0.613655 -1.151427 + 30 6 0 2.833897 1.856049 1.071119 + 31 1 0 1.959187 3.974037 2.537930 + 32 1 0 -0.398038 4.804197 2.713176 + 33 1 0 -2.171586 3.675468 1.372796 + 34 1 0 -3.542312 2.589089 0.334310 + 35 1 0 -4.988306 1.513762 -1.387414 + 36 1 0 -3.951661 -0.092443 -3.007224 + 37 6 0 -1.348639 -0.908740 -3.046333 + 38 1 0 3.015509 1.546729 0.029754 + 39 1 0 2.999601 0.968818 1.700415 + 40 1 0 3.552649 2.632396 1.363625 + 41 1 0 -1.297380 -1.907870 -2.587659 + 42 1 0 -0.315734 -0.593931 -3.260882 + 43 1 0 -1.921279 -0.992936 -3.979303 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.409229 0.000000 + 3 C 2.422237 1.386711 0.000000 + 4 C 2.832621 2.438796 1.405200 0.000000 + 5 C 2.426691 2.782450 2.397784 1.399515 0.000000 + 6 C 1.407935 2.418809 2.778038 2.436060 1.391786 + 7 H 2.170756 1.091652 2.151062 3.423206 3.873796 + 8 H 3.408312 2.142672 1.094436 2.162640 3.392729 + 9 C 4.329277 3.810350 2.528621 1.499154 2.529166 + 10 H 4.862375 4.585270 3.418559 2.161486 2.675362 + 11 H 4.868238 4.093712 2.728718 2.163447 3.374536 + 12 H 4.790142 4.254476 3.006792 2.155359 3.110318 + 13 H 3.412153 3.876430 3.394164 2.158636 1.094269 + 14 H 2.168323 3.410035 3.869584 3.421788 2.157640 + 15 I 2.313842 3.222554 4.481077 5.015228 4.438736 + 16 Br 4.296199 5.333197 6.392583 6.653314 5.897494 + 17 Ni 2.033227 2.938481 4.022919 4.451768 3.940742 + 18 N 3.115628 3.086396 4.117266 5.012542 5.062817 + 19 C 4.062324 3.924849 5.048884 6.107079 6.215918 + 20 C 5.128482 4.662340 5.587575 6.771059 7.121779 + 21 C 5.392333 4.696052 5.309916 6.468863 7.023785 + 22 C 4.708889 4.029082 4.441353 5.440336 6.008132 + 23 C 3.534087 3.168010 3.779359 4.633501 4.940941 + 24 C 3.381831 3.242852 3.500738 3.921268 4.111930 + 25 C 4.404675 4.049764 3.830879 4.040036 4.482793 + 26 C 4.934420 4.809172 4.402583 4.150897 4.399124 + 27 C 4.621647 4.891149 4.657492 4.167057 3.958690 + 28 C 3.642456 4.213437 4.357620 4.036267 3.536442 + 29 N 2.903044 3.334434 3.769699 3.893033 3.610387 + 30 C 4.453239 4.635107 5.930818 6.923859 6.809816 + 31 H 5.990445 5.532984 6.502724 7.736342 8.084599 + 32 H 6.394438 5.580934 6.064065 7.251967 7.927631 + 33 H 5.346938 4.564444 4.663178 5.548486 6.263826 + 34 H 5.088535 4.465389 4.136108 4.530875 5.223170 + 35 H 5.897004 5.656931 5.052924 4.705230 5.093409 + 36 H 5.423465 5.786571 5.457070 4.741295 4.402837 + 37 C 4.019438 4.970287 5.258619 4.765401 3.849843 + 38 H 4.437504 4.922277 6.223195 7.038215 6.723321 + 39 H 4.099122 4.287595 5.641247 6.655000 6.521552 + 40 H 5.530698 5.620812 6.888847 7.945099 7.888494 + 41 H 3.596634 4.665909 4.917800 4.277725 3.143190 + 42 H 4.134917 5.203464 5.749289 5.463312 4.532307 + 43 H 5.069686 5.969846 6.117238 5.474828 4.570179 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.411240 0.000000 + 8 H 3.872234 2.462200 0.000000 + 9 C 3.813240 4.678625 2.734081 0.000000 + 10 H 4.058838 5.534387 3.753396 1.099557 0.000000 + 11 H 4.555159 4.795939 2.542756 1.100439 1.780358 + 12 H 4.333336 5.063985 3.090803 1.104331 1.774489 + 13 H 2.147834 4.967586 4.303092 2.739559 2.446464 + 14 H 1.092552 4.316139 4.963397 4.685883 4.745994 + 15 I 3.153146 3.311726 5.311281 6.504215 6.937600 + 16 Br 4.721068 5.516761 7.245715 7.989523 8.422533 + 17 Ni 2.821108 3.209359 4.868363 5.853295 6.414714 + 18 N 4.275160 2.756304 4.552405 6.265305 7.088919 + 19 C 5.352437 3.267691 5.339424 7.368049 8.230047 + 20 C 6.434117 3.842155 5.611238 7.878685 8.838165 + 21 C 6.586997 3.969291 5.150780 7.372879 8.392899 + 22 C 5.724870 3.584871 4.352202 6.265168 7.267243 + 23 C 4.502273 2.966488 4.033316 5.661710 6.565175 + 24 C 3.903787 3.524949 3.932247 4.821816 5.621523 + 25 C 4.681832 4.402193 4.031662 4.511698 5.326823 + 26 C 4.812668 5.390378 4.729295 4.367003 4.958726 + 27 C 4.231404 5.622746 5.258036 4.574364 4.939037 + 28 C 3.353635 4.924672 5.142983 4.867910 5.253559 + 29 N 3.154866 3.845470 4.501113 4.957791 5.555879 + 30 C 5.722024 4.012416 6.351939 8.302533 9.071323 + 31 H 7.339751 4.623300 6.478259 8.856344 9.820314 + 32 H 7.580794 4.808356 5.740239 8.028579 9.085213 + 33 H 6.206454 4.247012 4.419548 6.129006 7.151263 + 34 H 5.501058 4.634920 4.045382 4.826838 5.742705 + 35 H 5.700586 6.231650 5.224897 4.578484 5.114200 + 36 H 4.802465 6.594438 6.076149 4.943548 5.094401 + 37 C 3.432506 5.747105 6.189083 5.661991 5.814114 + 38 H 5.542871 4.518478 6.791118 8.448638 9.133285 + 39 H 5.397126 3.636793 6.086549 8.073839 8.802081 + 40 H 6.815475 4.896335 7.215144 9.295073 10.098866 + 41 H 2.710923 5.551905 5.930378 5.219738 5.243057 + 42 H 3.803576 5.840677 6.690601 6.514943 6.733682 + 43 H 4.358540 6.775931 7.008939 6.163450 6.197188 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773350 0.000000 + 13 H 3.682659 3.275403 0.000000 + 14 H 5.488786 5.189623 2.470903 0.000000 + 15 I 6.934437 7.069699 5.243210 3.180114 0.000000 + 16 Br 8.760897 8.052354 6.447427 4.421783 3.984531 + 17 Ni 6.512524 6.016007 4.745354 3.025189 2.627405 + 18 N 6.703537 6.263833 6.025059 4.827214 3.791309 + 19 C 7.685655 7.417977 7.217442 5.863848 4.123844 + 20 C 8.058603 7.841104 8.153161 7.066689 5.363352 + 21 C 7.503362 7.185693 8.029789 7.345514 6.149169 + 22 C 6.501333 5.972831 6.953091 6.520289 5.928777 + 23 C 6.080953 5.464916 5.870397 5.214294 4.822316 + 24 C 5.443719 4.484282 4.882535 4.582798 5.134170 + 25 C 5.107367 3.883465 5.101400 5.423326 6.384267 + 26 C 5.143846 3.587316 4.729165 5.415113 7.015359 + 27 C 5.530475 3.988091 4.109480 4.590059 6.574923 + 28 C 5.820470 4.565794 3.853035 3.577361 5.353684 + 29 N 5.751908 4.759537 4.262580 3.583404 4.530891 + 30 C 8.649685 8.479729 7.772831 6.018626 3.692621 + 31 H 8.976475 8.860057 9.130504 7.934560 5.907199 + 32 H 8.055937 7.790179 8.930877 8.380580 7.156872 + 33 H 6.323094 5.677068 7.138371 7.055083 6.820102 + 34 H 5.221376 4.134460 5.888354 6.332268 7.035684 + 35 H 5.281116 3.618888 5.301267 6.320949 8.043009 + 36 H 5.957212 4.323320 4.280075 5.010240 7.341285 + 37 C 6.682181 5.526535 3.911206 3.179591 5.306442 + 38 H 8.922114 8.602614 7.596876 5.662033 3.580879 + 39 H 8.359365 8.390752 7.498158 5.690958 2.972729 + 40 H 9.591427 9.446831 8.862056 7.108194 4.657489 + 41 H 6.241455 5.277399 3.083671 2.276104 4.863974 + 42 H 7.485448 6.433097 4.724593 3.427861 4.978024 + 43 H 7.229634 5.917278 4.414097 4.048339 6.371672 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.399186 0.000000 + 18 N 3.617116 2.059071 0.000000 + 19 C 4.159695 3.051435 1.341188 0.000000 + 20 C 5.456776 4.345374 2.378015 1.401515 0.000000 + 21 C 6.142295 4.811207 2.765290 2.411774 1.386664 + 22 C 5.737155 4.215285 2.389731 2.757771 2.393246 + 23 C 4.511087 2.866345 1.344996 2.333370 2.733264 + 24 C 4.498363 2.872315 2.399678 3.650069 4.209067 + 25 C 5.755675 4.211741 3.696615 4.848954 5.141181 + 26 C 6.139800 4.813625 4.790998 6.033352 6.459035 + 27 C 5.412584 4.364518 4.906286 6.221399 6.911706 + 28 C 4.071089 3.086799 3.989886 5.304934 6.207545 + 29 N 3.531503 2.095690 2.655750 3.979801 4.888178 + 30 C 3.841194 3.302929 2.438301 1.490424 2.517298 + 31 H 6.104504 5.204351 3.356080 2.155550 1.091092 + 32 H 7.191599 5.901276 3.857474 3.407731 2.158145 + 33 H 6.553181 5.015228 3.373947 3.845983 3.385395 + 34 H 6.607903 5.001702 4.096230 5.061889 5.057411 + 35 H 7.205479 5.898328 5.784705 6.983326 7.281263 + 36 H 6.055425 5.227163 5.952743 7.270520 7.991767 + 37 C 3.691428 3.345681 4.814429 6.047808 7.139949 + 38 H 2.852939 2.914774 2.624091 2.134707 3.333832 + 39 H 4.231314 3.382803 2.885586 2.141861 3.129896 + 40 H 4.628909 4.375781 3.330078 2.140172 2.628116 + 41 H 4.050212 3.403583 5.111808 6.332695 7.486885 + 42 H 2.701678 2.978629 4.535359 5.640336 6.815014 + 43 H 4.493222 4.424884 5.799246 7.034113 8.075417 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390276 0.000000 + 23 C 2.395321 1.393997 0.000000 + 24 C 3.773859 2.519809 1.482234 0.000000 + 25 C 4.373086 2.985589 2.525936 1.394911 0.000000 + 26 C 5.747908 4.364960 3.776346 2.393860 1.389819 + 27 C 6.447033 5.124058 4.207827 2.731631 2.394310 + 28 C 6.012255 4.826542 3.642952 2.329537 2.756858 + 29 N 4.772275 3.678809 2.390139 1.341237 2.388282 + 30 C 3.784192 4.247055 3.685902 4.820232 6.125988 + 31 H 2.161878 3.392375 3.823544 5.297079 6.218938 + 32 H 1.092244 2.158645 3.392399 4.671307 5.051126 + 33 H 2.156645 1.088933 2.164920 2.764619 2.681325 + 34 H 4.047253 2.698304 2.777875 2.167555 1.089085 + 35 H 6.430245 5.047255 4.676125 3.391370 2.157916 + 36 H 7.528420 6.199650 5.296229 3.822139 3.393337 + 37 C 7.165164 6.096883 4.808366 3.680477 4.247681 + 38 H 4.477012 4.711359 3.914822 4.798129 6.158041 + 39 H 4.349514 4.770677 4.147233 5.208920 6.522144 + 40 H 3.999560 4.749843 4.448081 5.690660 6.936568 + 41 H 7.575495 6.536320 5.208755 4.142675 4.745781 + 42 H 7.017678 6.100660 4.776989 3.907218 4.724451 + 43 H 8.020214 6.894915 5.679410 4.446283 4.763387 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.387419 0.000000 + 28 C 2.410235 1.400555 0.000000 + 29 N 2.762812 2.376257 1.339109 0.000000 + 30 C 7.196312 7.165678 6.058047 4.810347 0.000000 + 31 H 7.542397 7.991209 7.253768 5.931702 2.720758 + 32 H 6.423938 7.261181 6.955685 5.763423 4.672615 + 33 H 4.019735 5.021944 5.027372 4.074396 5.334431 + 34 H 2.156441 3.387041 3.845723 3.372955 6.460362 + 35 H 1.092272 2.158672 3.406302 3.854996 8.206607 + 36 H 2.162554 1.091231 2.156140 3.355013 8.153116 + 37 C 3.786572 2.520749 1.491249 2.432822 6.487764 + 38 H 7.077970 6.858284 5.650482 4.520771 1.101409 + 39 H 7.563916 7.491261 6.349553 5.127897 1.100295 + 40 H 8.063742 8.104223 7.036184 5.782762 1.097670 + 41 H 4.311212 3.094157 2.136762 2.902302 6.679910 + 42 H 4.498997 3.355707 2.137861 2.603053 5.889721 + 43 H 4.020876 2.649189 2.144040 3.321485 7.499012 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505272 0.000000 + 33 H 4.302321 2.493215 0.000000 + 34 H 6.086092 4.522407 2.034100 0.000000 + 35 H 8.350385 6.979424 4.497293 2.492300 0.000000 + 36 H 9.067696 8.326362 6.045692 4.303955 2.505656 + 37 C 8.122021 8.167817 6.420351 5.336268 4.676292 + 38 H 3.646723 5.428089 5.765522 6.647126 8.128377 + 39 H 3.288652 5.223004 5.845893 6.876638 8.581277 + 40 H 2.391258 4.705947 5.818501 7.169368 9.042537 + 41 H 8.454213 8.599972 6.900949 5.813799 5.174079 + 42 H 7.724495 8.052076 6.568328 5.785138 5.457580 + 43 H 9.066596 8.984224 7.106449 5.836601 4.733717 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.728295 0.000000 + 38 H 7.775061 5.876855 0.000000 + 39 H 8.462162 6.705522 1.767864 0.000000 + 40 H 9.101853 7.483983 1.801778 1.785156 0.000000 + 41 H 3.242995 1.100577 6.114419 6.717660 7.729776 + 42 H 3.679103 1.100922 5.148581 6.168314 6.838102 + 43 H 2.424516 1.097925 6.847942 7.766771 8.464857 + 41 42 43 + 41 H 0.000000 + 42 H 1.772934 0.000000 + 43 H 1.778490 1.803638 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.296661 -1.300595 -0.813158 + 2 6 0 0.948878 -0.690078 -1.903024 + 3 6 0 2.297276 -0.924764 -2.125988 + 4 6 0 3.037849 -1.804710 -1.318625 + 5 6 0 2.349048 -2.495915 -0.315415 + 6 6 0 0.994376 -2.279714 -0.080491 + 7 1 0 0.401117 -0.001355 -2.549029 + 8 1 0 2.796608 -0.405521 -2.949908 + 9 6 0 4.511563 -1.987240 -1.524323 + 10 1 0 4.862585 -2.945119 -1.114108 + 11 1 0 4.781521 -1.953626 -2.590606 + 12 1 0 5.080978 -1.186637 -1.019993 + 13 1 0 2.884124 -3.228227 0.296824 + 14 1 0 0.473318 -2.854447 0.688827 + 15 53 0 -1.967571 -1.733046 -1.013420 + 16 35 0 -2.054259 0.356389 2.378222 + 17 28 0 -0.629288 -0.044368 0.490116 + 18 7 0 -0.452482 1.713613 -0.567246 + 19 6 0 -1.435951 2.351207 -1.219202 + 20 6 0 -1.147481 3.473050 -2.008187 + 21 6 0 0.157033 3.934636 -2.097728 + 22 6 0 1.150393 3.297527 -1.362748 + 23 6 0 0.805262 2.189598 -0.590345 + 24 6 0 1.769946 1.525435 0.318110 + 25 6 0 3.121555 1.867199 0.364221 + 26 6 0 3.925686 1.268381 1.326711 + 27 6 0 3.355989 0.372657 2.220051 + 28 6 0 1.996680 0.053829 2.109676 + 29 7 0 1.247302 0.613655 1.151427 + 30 6 0 -2.833897 1.856049 -1.071119 + 31 1 0 -1.959187 3.974037 -2.537930 + 32 1 0 0.398038 4.804197 -2.713176 + 33 1 0 2.171586 3.675468 -1.372796 + 34 1 0 3.542312 2.589089 -0.334310 + 35 1 0 4.988306 1.513762 1.387414 + 36 1 0 3.951661 -0.092443 3.007224 + 37 6 0 1.348639 -0.908740 3.046333 + 38 1 0 -3.015509 1.546729 -0.029754 + 39 1 0 -2.999601 0.968818 -1.700415 + 40 1 0 -3.552649 2.632396 -1.363625 + 41 1 0 1.297380 -1.907870 2.587659 + 42 1 0 0.315734 -0.593931 3.260882 + 43 1 0 1.921279 -0.992936 3.979303 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1815243 0.1437370 0.1324933 + Leave Link 202 at Thu Nov 9 17:09:00 2023, MaxMem= 4718592000 cpu: 0.1 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + General basis read from cards: (5D, 7F) + Centers: 17 16 15 + Def2TZVP + **** + Centers: 1 2 3 4 5 6 9 19 20 21 + Centers: 22 23 24 25 26 27 28 30 37 7 + Centers: 8 10 11 12 13 14 31 32 33 34 + Centers: 35 36 38 39 40 41 42 43 18 29 + Def2SVP + **** + ====================================================================================================== + Pseudopotential Parameters + ====================================================================================================== + Center Atomic Valence Angular Power + Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient + ====================================================================================================== + 1 6 + No pseudopotential on this center. + 2 6 + No pseudopotential on this center. + 3 6 + No pseudopotential on this center. + 4 6 + No pseudopotential on this center. + 5 6 + No pseudopotential on this center. + 6 6 + No pseudopotential on this center. + 7 1 + No pseudopotential on this center. + 8 1 + No pseudopotential on this center. + 9 6 + No pseudopotential on this center. + 10 1 + No pseudopotential on this center. + 11 1 + No pseudopotential on this center. + 12 1 + No pseudopotential on this center. + 13 1 + No pseudopotential on this center. + 14 1 + No pseudopotential on this center. + 15 53 25 + G and up + 2 1.0000000 0.00000000 0.00000000 + S - G + 2 40.0158350 49.99429300 0.00000000 + 2 17.4297470 281.02531700 0.00000000 + 2 9.0054840 61.57332600 0.00000000 + P - G + 2 15.3554660 67.44284100 -134.88568300 + 2 14.9718330 134.88113700 134.88113700 + 2 8.9601640 14.67505100 -29.35010100 + 2 8.2590960 29.37566600 29.37566600 + D - G + 2 15.0689080 35.43952900 -35.43952900 + 2 14.5553220 53.17605700 35.45070400 + 2 6.7186470 9.06719500 -9.06719500 + 2 6.4563930 13.20693700 8.80462400 + 2 1.1917790 0.08933500 -0.08933500 + 2 1.2911570 0.05238000 0.03492000 + F - G + 2 19.4586090 -21.84204000 14.56136000 + 2 19.3492600 -28.46819100 -14.23409500 + 2 4.8237670 -0.24371300 0.16247500 + 2 4.8843150 -0.32080400 -0.16040200 + 16 35 + No pseudopotential on this center. + 17 28 + No pseudopotential on this center. + 18 7 + No pseudopotential on this center. + 19 6 + No pseudopotential on this center. + 20 6 + No pseudopotential on this center. + 21 6 + No pseudopotential on this center. + 22 6 + No pseudopotential on this center. + 23 6 + No pseudopotential on this center. + 24 6 + No pseudopotential on this center. + 25 6 + No pseudopotential on this center. + 26 6 + No pseudopotential on this center. + 27 6 + No pseudopotential on this center. + 28 6 + No pseudopotential on this center. + 29 7 + No pseudopotential on this center. + 30 6 + No pseudopotential on this center. + 31 1 + No pseudopotential on this center. + 32 1 + No pseudopotential on this center. + 33 1 + No pseudopotential on this center. + 34 1 + No pseudopotential on this center. + 35 1 + No pseudopotential on this center. + 36 1 + No pseudopotential on this center. + 37 6 + No pseudopotential on this center. + 38 1 + No pseudopotential on this center. + 39 1 + No pseudopotential on this center. + 40 1 + No pseudopotential on this center. + 41 1 + No pseudopotential on this center. + 42 1 + No pseudopotential on this center. + 43 1 + No pseudopotential on this center. + ====================================================================================================== + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3695.1808681903 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0707549608 Hartrees. + Nuclear repulsion after empirical dispersion term = 3695.1101132295 Hartrees. + Leave Link 301 at Thu Nov 9 17:09:01 2023, MaxMem= 4718592000 cpu: 8.2 elap: 0.2 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24497 LenP2D= 63928. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.36D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 571 571 571 571 571 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Thu Nov 9 17:09:01 2023, MaxMem= 4718592000 cpu: 22.7 elap: 0.8 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Nov 9 17:09:01 2023, MaxMem= 4718592000 cpu: 1.9 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -5223.58027350275 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Leave Link 401 at Thu Nov 9 17:09:03 2023, MaxMem= 4718592000 cpu: 39.5 elap: 1.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5222.11987475853 + DIIS: error= 3.56D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5222.11987475853 IErMin= 1 ErrMin= 3.56D-02 + ErrMax= 3.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D+00 BMatP= 8.57D+00 + IDIUse=3 WtCom= 6.44D-01 WtEn= 3.56D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.619 Goal= None Shift= 0.000 + Gap= -0.015 Goal= None Shift= 0.000 + GapD= -0.015 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1. + Damping current iteration by 1.25D-01 + RMSDP=4.87D-03 MaxDP=6.46D-01 OVMax= 7.87D-01 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 6.04D-04 CP: 9.96D-01 + E= -5222.46853839288 Delta-E= -0.348663634353 Rises=F Damp=T + DIIS: error= 1.67D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5222.46853839288 IErMin= 2 ErrMin= 1.67D-02 + ErrMax= 1.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D+00 BMatP= 8.57D+00 + IDIUse=3 WtCom= 8.33D-01 WtEn= 1.67D-01 + Coeff-Com: -0.105D+01 0.205D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.873D+00 0.187D+01 + Gap= 0.148 Goal= None Shift= 0.000 + Gap= -0.012 Goal= None Shift= 0.000 + RMSDP=2.53D-03 MaxDP=1.03D-01 DE=-3.49D-01 OVMax= 9.32D-01 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.15D-03 CP: 9.72D-01 3.00D+00 + E= -5223.03215576317 Delta-E= -0.563617370282 Rises=F Damp=F + DIIS: error= 1.26D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -5223.03215576317 IErMin= 3 ErrMin= 1.26D-02 + ErrMax= 1.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D+00 BMatP= 2.91D+00 + IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01 + EnCoef did 100 forward-backward iterations + Coeff-Com: -0.102D+00 0.516D+00 0.586D+00 + Coeff-En: 0.143D+00 0.202D-02 0.855D+00 + Coeff: -0.709D-01 0.451D+00 0.620D+00 + Gap= 0.115 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=1.34D-03 MaxDP=5.49D-02 DE=-5.64D-01 OVMax= 1.06D-01 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.06D-03 CP: 9.76D-01 2.56D+00 6.47D-01 + E= -5223.15711465633 Delta-E= -0.124958893162 Rises=F Damp=F + DIIS: error= 6.93D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.15711465633 IErMin= 4 ErrMin= 6.93D-03 + ErrMax= 6.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-01 BMatP= 1.12D+00 + IDIUse=3 WtCom= 9.31D-01 WtEn= 6.93D-02 + Coeff-Com: 0.941D-01 0.460D-01 0.408D+00 0.452D+00 + Coeff-En: 0.000D+00 0.000D+00 0.248D+00 0.752D+00 + Coeff: 0.876D-01 0.428D-01 0.397D+00 0.473D+00 + Gap= 0.094 Goal= None Shift= 0.000 + Gap= 0.085 Goal= None Shift= 0.000 + RMSDP=7.88D-04 MaxDP=3.29D-02 DE=-1.25D-01 OVMax= 1.02D-01 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.45D-04 CP: 9.74D-01 2.37D+00 7.99D-01 4.83D-01 + E= -5223.21261706139 Delta-E= -0.055502405061 Rises=F Damp=F + DIIS: error= 3.77D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.21261706139 IErMin= 5 ErrMin= 3.77D-03 + ErrMax= 3.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-02 BMatP= 3.04D-01 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.77D-02 + Coeff-Com: -0.451D-01 0.824D-01 0.122D+00 0.302D+00 0.539D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.243D+00 0.757D+00 + Coeff: -0.434D-01 0.793D-01 0.117D+00 0.300D+00 0.547D+00 + Gap= 0.108 Goal= None Shift= 0.000 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=3.22D-04 MaxDP=1.53D-02 DE=-5.55D-02 OVMax= 4.88D-02 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.86D-04 CP: 9.74D-01 2.48D+00 7.71D-01 6.35D-01 5.77D-01 + E= -5223.23070095208 Delta-E= -0.018083890687 Rises=F Damp=F + DIIS: error= 1.06D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.23070095208 IErMin= 6 ErrMin= 1.06D-03 + ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-03 BMatP= 9.51D-02 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 + Coeff-Com: -0.198D-01 0.181D-01 0.227D-01 0.128D+00 0.339D+00 0.512D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.404D-01 0.960D+00 + Coeff: -0.196D-01 0.179D-01 0.225D-01 0.127D+00 0.336D+00 0.517D+00 + Gap= 0.107 Goal= None Shift= 0.000 + Gap= 0.093 Goal= None Shift= 0.000 + RMSDP=1.25D-04 MaxDP=9.45D-03 DE=-1.81D-02 OVMax= 2.43D-02 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.43D-05 CP: 9.74D-01 2.54D+00 7.72D-01 6.37D-01 7.12D-01 + CP: 8.02D-01 + E= -5223.23279554627 Delta-E= -0.002094594196 Rises=F Damp=F + DIIS: error= 3.55D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.23279554627 IErMin= 7 ErrMin= 3.55D-04 + ErrMax= 3.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-04 BMatP= 8.51D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03 + Coeff-Com: -0.884D-02 0.568D-02-0.849D-02 0.128D-01 0.927D-01 0.251D+00 + Coeff-Com: 0.655D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.881D-02 0.566D-02-0.846D-02 0.127D-01 0.923D-01 0.250D+00 + Coeff: 0.656D+00 + Gap= 0.108 Goal= None Shift= 0.000 + Gap= 0.091 Goal= None Shift= 0.000 + RMSDP=7.19D-05 MaxDP=5.38D-03 DE=-2.09D-03 OVMax= 2.00D-02 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 5.49D-05 CP: 9.74D-01 2.53D+00 7.73D-01 6.42D-01 7.55D-01 + CP: 1.02D+00 1.11D+00 + E= -5223.23340678070 Delta-E= -0.000611234424 Rises=F Damp=F + DIIS: error= 2.98D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.23340678070 IErMin= 8 ErrMin= 2.98D-04 + ErrMax= 2.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 7.62D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03 + Coeff-Com: 0.157D-02-0.256D-02-0.861D-02-0.222D-01-0.305D-01 0.575D-02 + Coeff-Com: 0.334D+00 0.723D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.157D-02-0.256D-02-0.858D-02-0.221D-01-0.305D-01 0.573D-02 + Coeff: 0.333D+00 0.723D+00 + Gap= 0.109 Goal= None Shift= 0.000 + Gap= 0.090 Goal= None Shift= 0.000 + RMSDP=7.06D-05 MaxDP=5.04D-03 DE=-6.11D-04 OVMax= 2.63D-02 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 3.12D-05 CP: 9.74D-01 2.54D+00 7.71D-01 6.47D-01 7.93D-01 + CP: 1.17D+00 1.58D+00 1.54D+00 + E= -5223.23390772410 Delta-E= -0.000500943408 Rises=F Damp=F + DIIS: error= 3.31D-04 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.23390772410 IErMin= 8 ErrMin= 2.98D-04 + ErrMax= 3.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-04 BMatP= 2.91D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03 + Coeff-Com: -0.440D-02 0.757D-02 0.558D-03-0.115D-01-0.375D-01-0.589D-01 + Coeff-Com: -0.822D-01 0.385D+00 0.801D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.439D-02 0.754D-02 0.556D-03-0.115D-01-0.373D-01-0.587D-01 + Coeff: -0.820D-01 0.384D+00 0.802D+00 + Gap= 0.111 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=7.34D-05 MaxDP=4.92D-03 DE=-5.01D-04 OVMax= 2.65D-02 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.69D-05 CP: 9.74D-01 2.55D+00 7.68D-01 6.48D-01 8.28D-01 + CP: 1.33D+00 1.99D+00 2.36D+00 1.58D+00 + E= -5223.23438706033 Delta-E= -0.000479336230 Rises=F Damp=F + DIIS: error= 2.78D-04 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.23438706033 IErMin=10 ErrMin= 2.78D-04 + ErrMax= 2.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-04 BMatP= 2.91D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03 + Coeff-Com: -0.138D-01 0.190D-01 0.875D-02 0.164D-01 0.185D-01 0.101D-02 + Coeff-Com: -0.303D+00-0.399D+00 0.139D+00 0.151D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.138D-01 0.189D-01 0.872D-02 0.164D-01 0.185D-01 0.101D-02 + Coeff: -0.302D+00-0.398D+00 0.139D+00 0.151D+01 + Gap= 0.114 Goal= None Shift= 0.000 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=1.36D-04 MaxDP=8.91D-03 DE=-4.79D-04 OVMax= 5.04D-02 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 4.99D-05 CP: 9.74D-01 2.57D+00 7.61D-01 6.52D-01 8.91D-01 + CP: 1.60D+00 2.71D+00 3.00D+00 3.00D+00 2.37D+00 + E= -5223.23506141666 Delta-E= -0.000674356321 Rises=F Damp=F + DIIS: error= 1.68D-04 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.23506141666 IErMin=11 ErrMin= 1.68D-04 + ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-05 BMatP= 2.01D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 + Coeff-Com: -0.789D-02 0.952D-02 0.761D-02 0.227D-01 0.430D-01 0.544D-01 + Coeff-Com: -0.153D+00-0.570D+00-0.824D+00 0.118D+01 0.123D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.787D-02 0.951D-02 0.759D-02 0.227D-01 0.429D-01 0.543D-01 + Coeff: -0.153D+00-0.569D+00-0.823D+00 0.118D+01 0.123D+01 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=1.72D-04 MaxDP=1.19D-02 DE=-6.74D-04 OVMax= 6.69D-02 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 8.82D-05 CP: 9.74D-01 2.61D+00 7.49D-01 6.54D-01 9.68D-01 + CP: 1.92D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 + E= -5223.23541638569 Delta-E= -0.000354969037 Rises=F Damp=F + DIIS: error= 1.86D-04 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.23541638569 IErMin=11 ErrMin= 1.68D-04 + ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 9.39D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 + Coeff-Com: -0.377D-02 0.439D-02 0.637D-03 0.138D-02 0.766D-02 0.286D-01 + Coeff-Com: 0.505D-01 0.647D-01-0.397D+00-0.202D+00 0.800D+00 0.645D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.376D-02 0.438D-02 0.636D-03 0.137D-02 0.765D-02 0.286D-01 + Coeff: 0.504D-01 0.646D-01-0.396D+00-0.201D+00 0.798D+00 0.645D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=1.39D-05 MaxDP=7.42D-04 DE=-3.55D-04 OVMax= 2.14D-03 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.31D-05 CP: 9.74D-01 2.61D+00 7.48D-01 6.54D-01 9.66D-01 + CP: 1.92D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 9.62D-01 + E= -5223.23544382744 Delta-E= -0.000027441747 Rises=F Damp=F + DIIS: error= 4.77D-05 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.23544382744 IErMin=13 ErrMin= 4.77D-05 + ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 9.39D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.674D-03-0.102D-02-0.825D-03-0.361D-02-0.522D-02 0.121D-02 + Coeff-Com: 0.516D-01 0.126D+00-0.122D+00-0.267D+00 0.304D+00 0.373D+00 + Coeff-Com: 0.543D+00 + Coeff: 0.674D-03-0.102D-02-0.825D-03-0.361D-02-0.522D-02 0.121D-02 + Coeff: 0.516D-01 0.126D+00-0.122D+00-0.267D+00 0.304D+00 0.373D+00 + Coeff: 0.543D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=5.31D-06 MaxDP=2.25D-04 DE=-2.74D-05 OVMax= 1.06D-03 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 4.83D-06 CP: 9.74D-01 2.61D+00 7.48D-01 6.54D-01 9.66D-01 + CP: 1.92D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 9.76D-01 8.78D-01 + E= -5223.23544881850 Delta-E= -0.000004991061 Rises=F Damp=F + DIIS: error= 2.46D-05 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.23544881850 IErMin=14 ErrMin= 2.46D-05 + ErrMax= 2.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 2.03D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.566D-03-0.732D-03-0.324D-03-0.900D-03-0.554D-03-0.295D-02 + Coeff-Com: 0.983D-02 0.186D-01 0.319D-01-0.515D-01-0.528D-01 0.228D-01 + Coeff-Com: 0.211D+00 0.815D+00 + Coeff: 0.566D-03-0.732D-03-0.324D-03-0.900D-03-0.554D-03-0.295D-02 + Coeff: 0.983D-02 0.186D-01 0.319D-01-0.515D-01-0.528D-01 0.228D-01 + Coeff: 0.211D+00 0.815D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=5.01D-06 MaxDP=2.90D-04 DE=-4.99D-06 OVMax= 1.87D-03 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 2.96D-06 CP: 9.74D-01 2.61D+00 7.48D-01 6.54D-01 9.68D-01 + CP: 1.92D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 1.00D+00 1.03D+00 1.41D+00 + E= -5223.23545113870 Delta-E= -0.000002320199 Rises=F Damp=F + DIIS: error= 1.92D-05 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.23545113870 IErMin=15 ErrMin= 1.92D-05 + ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 2.00D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.184D-03 0.273D-03-0.128D-03-0.527D-04 0.936D-04-0.204D-02 + Coeff-Com: -0.195D-02-0.163D-02 0.551D-01-0.849D-02-0.106D+00-0.658D-01 + Coeff-Com: -0.133D-01 0.385D+00 0.759D+00 + Coeff: -0.184D-03 0.273D-03-0.128D-03-0.527D-04 0.936D-04-0.204D-02 + Coeff: -0.195D-02-0.163D-02 0.551D-01-0.849D-02-0.106D+00-0.658D-01 + Coeff: -0.133D-01 0.385D+00 0.759D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=3.78D-06 MaxDP=2.23D-04 DE=-2.32D-06 OVMax= 1.10D-03 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 1.52D-06 CP: 9.74D-01 2.61D+00 7.48D-01 6.54D-01 9.69D-01 + CP: 1.93D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 1.03D+00 1.16D+00 1.80D+00 1.30D+00 + E= -5223.23545258355 Delta-E= -0.000001444849 Rises=F Damp=F + DIIS: error= 1.45D-05 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -5223.23545258355 IErMin=16 ErrMin= 1.45D-05 + ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-07 BMatP= 1.50D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D-03 0.167D-03 0.470D-04 0.281D-03-0.174D-03-0.652D-03 + Coeff-Com: -0.352D-02-0.969D-02 0.909D-02 0.177D-01-0.326D-01-0.433D-01 + Coeff-Com: -0.106D+00-0.123D+00 0.397D+00 0.895D+00 + Coeff: -0.109D-03 0.167D-03 0.470D-04 0.281D-03-0.174D-03-0.652D-03 + Coeff: -0.352D-02-0.969D-02 0.909D-02 0.177D-01-0.326D-01-0.433D-01 + Coeff: -0.106D+00-0.123D+00 0.397D+00 0.895D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=4.42D-06 MaxDP=3.08D-04 DE=-1.44D-06 OVMax= 1.46D-03 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 1.31D-06 CP: 9.74D-01 2.61D+00 7.48D-01 6.54D-01 9.71D-01 + CP: 1.93D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 1.05D+00 1.28D+00 2.18D+00 1.92D+00 + CP: 1.59D+00 + E= -5223.23545351939 Delta-E= -0.000000935837 Rises=F Damp=F + DIIS: error= 1.11D-05 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -5223.23545351939 IErMin=17 ErrMin= 1.11D-05 + ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-07 BMatP= 4.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.727D-04-0.880D-04 0.172D-03 0.356D-03 0.107D-03 0.102D-02 + Coeff-Com: -0.280D-02-0.115D-01-0.330D-01 0.315D-01 0.508D-01 0.122D-01 + Coeff-Com: -0.702D-01-0.310D+00-0.202D+00 0.581D+00 0.952D+00 + Coeff: 0.727D-04-0.880D-04 0.172D-03 0.356D-03 0.107D-03 0.102D-02 + Coeff: -0.280D-02-0.115D-01-0.330D-01 0.315D-01 0.508D-01 0.122D-01 + Coeff: -0.702D-01-0.310D+00-0.202D+00 0.581D+00 0.952D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=2.92D-06 MaxDP=2.38D-04 DE=-9.36D-07 OVMax= 7.46D-04 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 9.80D-07 CP: 9.74D-01 2.61D+00 7.48D-01 6.54D-01 9.71D-01 + CP: 1.94D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 1.06D+00 1.34D+00 2.47D+00 2.38D+00 + CP: 2.46D+00 1.19D+00 + E= -5223.23545406690 Delta-E= -0.000000547516 Rises=F Damp=F + DIIS: error= 8.53D-06 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -5223.23545406690 IErMin=18 ErrMin= 8.53D-06 + ErrMax= 8.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 2.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.513D-04-0.670D-04 0.105D-03 0.139D-03 0.236D-03 0.834D-03 + Coeff-Com: -0.133D-02-0.126D-02-0.912D-02 0.127D-01 0.250D-01 0.114D-01 + Coeff-Com: 0.519D-02-0.102D+00-0.230D+00-0.623D-01 0.457D+00 0.893D+00 + Coeff: 0.513D-04-0.670D-04 0.105D-03 0.139D-03 0.236D-03 0.834D-03 + Coeff: -0.133D-02-0.126D-02-0.912D-02 0.127D-01 0.250D-01 0.114D-01 + Coeff: 0.519D-02-0.102D+00-0.230D+00-0.623D-01 0.457D+00 0.893D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=2.84D-06 MaxDP=3.08D-04 DE=-5.48D-07 OVMax= 1.02D-03 + + Cycle 19 Pass 1 IDiag 1: + RMSU= 1.43D-06 CP: 9.74D-01 2.61D+00 7.48D-01 6.54D-01 9.70D-01 + CP: 1.93D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 1.04D+00 1.34D+00 2.53D+00 2.39D+00 + CP: 2.86D+00 9.13D-01 2.35D+00 + E= -5223.23545436272 Delta-E= -0.000000295822 Rises=F Damp=F + DIIS: error= 7.22D-06 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -5223.23545436272 IErMin=19 ErrMin= 7.22D-06 + ErrMax= 7.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-08 BMatP= 1.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.176D-04-0.353D-04 0.815D-04 0.230D-03 0.617D-03 0.651D-03 + Coeff-Com: -0.133D-02-0.578D-02-0.614D-02 0.111D-01 0.110D-01 0.702D-02 + Coeff-Com: 0.144D-01 0.250D-01-0.543D-01-0.206D+00-0.537D-01 0.389D+00 + Coeff-Com: 0.869D+00 + Coeff: 0.176D-04-0.353D-04 0.815D-04 0.230D-03 0.617D-03 0.651D-03 + Coeff: -0.133D-02-0.578D-02-0.614D-02 0.111D-01 0.110D-01 0.702D-02 + Coeff: 0.144D-01 0.250D-01-0.543D-01-0.206D+00-0.537D-01 0.389D+00 + Coeff: 0.869D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=1.12D-06 MaxDP=1.31D-04 DE=-2.96D-07 OVMax= 4.08D-04 + + Cycle 20 Pass 1 IDiag 1: + RMSU= 4.76D-07 CP: 9.74D-01 2.61D+00 7.48D-01 6.54D-01 9.71D-01 + CP: 1.93D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 1.05D+00 1.35D+00 2.60D+00 2.52D+00 + CP: 3.00D+00 1.17D+00 2.90D+00 1.00D+00 + E= -5223.23545450874 Delta-E= -0.000000146016 Rises=F Damp=F + DIIS: error= 6.16D-06 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23545450874 IErMin=20 ErrMin= 6.16D-06 + ErrMax= 6.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-08 BMatP= 9.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.627D-04 0.822D-04-0.510D-04-0.987D-04-0.530D-05-0.290D-03 + Coeff-Com: 0.776D-03 0.211D-02 0.916D-02-0.985D-02-0.174D-01-0.496D-02 + Coeff-Com: 0.121D-01 0.807D-01 0.111D+00-0.996D-01-0.312D+00-0.268D+00 + Coeff-Com: 0.568D+00 0.928D+00 + Coeff: -0.627D-04 0.822D-04-0.510D-04-0.987D-04-0.530D-05-0.290D-03 + Coeff: 0.776D-03 0.211D-02 0.916D-02-0.985D-02-0.174D-01-0.496D-02 + Coeff: 0.121D-01 0.807D-01 0.111D+00-0.996D-01-0.312D+00-0.268D+00 + Coeff: 0.568D+00 0.928D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=9.89D-07 MaxDP=1.73D-04 DE=-1.46D-07 OVMax= 4.02D-04 + + Cycle 21 Pass 1 IDiag 1: + Restarting incremental Fock formation. + E= -5223.23545462570 Delta-E= -0.000000116961 Rises=F Damp=F + DIIS: error= 4.60D-06 at cycle 21 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23545462570 IErMin=20 ErrMin= 4.60D-06 + ErrMax= 4.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 5.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.873D-05-0.803D-04-0.203D-03-0.511D-03-0.806D-03 0.847D-03 + Coeff-Com: 0.341D-02 0.528D-02-0.108D-01-0.133D-01-0.871D-02-0.316D-02 + Coeff-Com: 0.334D-01 0.105D+00 0.114D+00-0.165D+00-0.554D+00-0.261D+00 + Coeff-Com: 0.606D+00 0.115D+01 + Coeff: 0.873D-05-0.803D-04-0.203D-03-0.511D-03-0.806D-03 0.847D-03 + Coeff: 0.341D-02 0.528D-02-0.108D-01-0.133D-01-0.871D-02-0.316D-02 + Coeff: 0.334D-01 0.105D+00 0.114D+00-0.165D+00-0.554D+00-0.261D+00 + Coeff: 0.606D+00 0.115D+01 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=1.30D-06 MaxDP=1.72D-04 DE=-1.17D-07 OVMax= 5.45D-04 + + Cycle 22 Pass 1 IDiag 1: + RMSU= 1.30D-06 CP: 1.00D+00 + E= -5223.23545473127 Delta-E= -0.000000105569 Rises=F Damp=F + DIIS: error= 3.12D-06 at cycle 22 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23545473127 IErMin=20 ErrMin= 3.12D-06 + ErrMax= 3.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 2.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.150D-04-0.803D-05-0.264D-03-0.237D-03-0.660D-03 0.458D-04 + Coeff-Com: -0.300D-02 0.156D-02 0.314D-02-0.647D-02-0.105D-01-0.314D-01 + Coeff-Com: -0.117D-02 0.172D+00 0.105D+00-0.237D+00-0.618D+00-0.388D+00 + Coeff-Com: 0.971D+00 0.105D+01 + Coeff: -0.150D-04-0.803D-05-0.264D-03-0.237D-03-0.660D-03 0.458D-04 + Coeff: -0.300D-02 0.156D-02 0.314D-02-0.647D-02-0.105D-01-0.314D-01 + Coeff: -0.117D-02 0.172D+00 0.105D+00-0.237D+00-0.618D+00-0.388D+00 + Coeff: 0.971D+00 0.105D+01 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=1.24D-06 MaxDP=1.98D-04 DE=-1.06D-07 OVMax= 5.69D-04 + + Cycle 23 Pass 1 IDiag 1: + RMSU= 5.00D-07 CP: 1.00D+00 1.87D+00 + E= -5223.23545479160 Delta-E= -0.000000060329 Rises=F Damp=F + DIIS: error= 1.56D-06 at cycle 23 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23545479160 IErMin=20 ErrMin= 1.56D-06 + ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 2.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.255D-05-0.926D-04-0.993D-05-0.180D-03 0.799D-03-0.896D-03 + Coeff-Com: 0.204D-02 0.318D-02-0.202D-02 0.123D-03-0.174D-01-0.347D-01 + Coeff-Com: 0.328D-01 0.904D-01 0.527D-01-0.113D+00-0.415D+00 0.871D-01 + Coeff-Com: 0.403D+00 0.911D+00 + Coeff: -0.255D-05-0.926D-04-0.993D-05-0.180D-03 0.799D-03-0.896D-03 + Coeff: 0.204D-02 0.318D-02-0.202D-02 0.123D-03-0.174D-01-0.347D-01 + Coeff: 0.328D-01 0.904D-01 0.527D-01-0.113D+00-0.415D+00 0.871D-01 + Coeff: 0.403D+00 0.911D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=7.57D-07 MaxDP=9.60D-05 DE=-6.03D-08 OVMax= 2.50D-04 + + Cycle 24 Pass 1 IDiag 1: + RMSU= 3.75D-07 CP: 1.00D+00 1.97D+00 2.29D+00 + E= -5223.23545480365 Delta-E= -0.000000012049 Rises=F Damp=F + DIIS: error= 6.62D-07 at cycle 24 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23545480365 IErMin=20 ErrMin= 6.62D-07 + ErrMax= 6.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 1.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.158D-04 0.175D-04 0.798D-04-0.154D-03-0.836D-03 0.751D-03 + Coeff-Com: 0.196D-02 0.190D-02 0.831D-03-0.139D-02-0.853D-02-0.221D-01 + Coeff-Com: 0.654D-02 0.526D-01 0.827D-01-0.180D-01-0.194D+00-0.984D-01 + Coeff-Com: 0.361D+00 0.836D+00 + Coeff: 0.158D-04 0.175D-04 0.798D-04-0.154D-03-0.836D-03 0.751D-03 + Coeff: 0.196D-02 0.190D-02 0.831D-03-0.139D-02-0.853D-02-0.221D-01 + Coeff: 0.654D-02 0.526D-01 0.827D-01-0.180D-01-0.194D+00-0.984D-01 + Coeff: 0.361D+00 0.836D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=1.84D-07 MaxDP=2.25D-05 DE=-1.20D-08 OVMax= 6.50D-05 + + Cycle 25 Pass 1 IDiag 1: + RMSU= 7.80D-08 CP: 1.00D+00 2.10D+00 2.26D+00 8.80D-01 + E= -5223.23545480572 Delta-E= -0.000000002074 Rises=F Damp=F + DIIS: error= 4.83D-07 at cycle 25 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23545480572 IErMin=20 ErrMin= 4.83D-07 + ErrMax= 4.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 2.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.561D-05 0.582D-04 0.115D-03-0.135D-03-0.518D-03 0.510D-03 + Coeff-Com: 0.125D-02-0.513D-03-0.315D-02-0.107D-02-0.558D-02-0.877D-03 + Coeff-Com: 0.219D-01 0.237D-01 0.601D-01-0.823D-01-0.101D+00-0.559D-01 + Coeff-Com: 0.243D+00 0.901D+00 + Coeff: 0.561D-05 0.582D-04 0.115D-03-0.135D-03-0.518D-03 0.510D-03 + Coeff: 0.125D-02-0.513D-03-0.315D-02-0.107D-02-0.558D-02-0.877D-03 + Coeff: 0.219D-01 0.237D-01 0.601D-01-0.823D-01-0.101D+00-0.559D-01 + Coeff: 0.243D+00 0.901D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=8.39D-08 MaxDP=1.15D-05 DE=-2.07D-09 OVMax= 2.79D-05 + + Cycle 26 Pass 1 IDiag 1: + RMSU= 3.91D-08 CP: 1.00D+00 2.14D+00 2.26D+00 8.41D-01 1.56D+00 + E= -5223.23545480634 Delta-E= -0.000000000615 Rises=F Damp=F + DIIS: error= 3.30D-07 at cycle 26 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23545480634 IErMin=20 ErrMin= 3.30D-07 + ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 3.36D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.514D-04 0.924D-06 0.206D-03-0.784D-03-0.577D-03 0.471D-03 + Coeff-Com: -0.219D-03 0.229D-02 0.846D-02-0.199D-02-0.193D-01-0.191D-01 + Coeff-Com: 0.309D-02 0.950D-01 0.191D-01-0.622D-01-0.267D+00-0.217D+00 + Coeff-Com: 0.578D+00 0.882D+00 + Coeff: 0.514D-04 0.924D-06 0.206D-03-0.784D-03-0.577D-03 0.471D-03 + Coeff: -0.219D-03 0.229D-02 0.846D-02-0.199D-02-0.193D-01-0.191D-01 + Coeff: 0.309D-02 0.950D-01 0.191D-01-0.622D-01-0.267D+00-0.217D+00 + Coeff: 0.578D+00 0.882D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=6.75D-08 MaxDP=8.74D-06 DE=-6.15D-10 OVMax= 2.23D-05 + + Cycle 27 Pass 1 IDiag 1: + RMSU= 2.82D-08 CP: 1.00D+00 2.16D+00 2.29D+00 8.56D-01 2.21D+00 + CP: 1.42D+00 + E= -5223.23545480677 Delta-E= -0.000000000433 Rises=F Damp=F + DIIS: error= 2.56D-07 at cycle 27 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23545480677 IErMin=20 ErrMin= 2.56D-07 + ErrMax= 2.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 2.64D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.826D-04 0.271D-03 0.621D-04-0.875D-03-0.105D-02-0.763D-03 + Coeff-Com: 0.442D-03 0.520D-02 0.106D-01-0.199D-02-0.287D-01-0.321D-01 + Coeff-Com: -0.560D-02 0.826D-01 0.496D-01-0.103D+00-0.242D+00-0.170D+00 + Coeff-Com: 0.449D+00 0.989D+00 + Coeff: -0.826D-04 0.271D-03 0.621D-04-0.875D-03-0.105D-02-0.763D-03 + Coeff: 0.442D-03 0.520D-02 0.106D-01-0.199D-02-0.287D-01-0.321D-01 + Coeff: -0.560D-02 0.826D-01 0.496D-01-0.103D+00-0.242D+00-0.170D+00 + Coeff: 0.449D+00 0.989D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=5.96D-08 MaxDP=7.98D-06 DE=-4.33D-10 OVMax= 1.86D-05 + + Cycle 28 Pass 1 IDiag 1: + RMSU= 2.13D-08 CP: 1.00D+00 2.16D+00 2.36D+00 9.01D-01 2.58D+00 + CP: 2.00D+00 1.63D+00 + E= -5223.23545480704 Delta-E= -0.000000000275 Rises=F Damp=F + DIIS: error= 1.45D-07 at cycle 28 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23545480704 IErMin=20 ErrMin= 1.45D-07 + ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-11 BMatP= 1.13D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.890D-04 0.298D-03 0.786D-04-0.502D-03-0.312D-03-0.113D-02 + Coeff-Com: -0.833D-03 0.671D-02 0.701D-02-0.890D-02-0.190D-01-0.410D-01 + Coeff-Com: 0.331D-01 0.533D-01 0.749D-01-0.192D-01-0.349D+00-0.248D+00 + Coeff-Com: 0.460D+00 0.105D+01 + Coeff: -0.890D-04 0.298D-03 0.786D-04-0.502D-03-0.312D-03-0.113D-02 + Coeff: -0.833D-03 0.671D-02 0.701D-02-0.890D-02-0.190D-01-0.410D-01 + Coeff: 0.331D-01 0.533D-01 0.749D-01-0.192D-01-0.349D+00-0.248D+00 + Coeff: 0.460D+00 0.105D+01 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=4.76D-08 MaxDP=6.67D-06 DE=-2.75D-10 OVMax= 1.62D-05 + + Cycle 29 Pass 1 IDiag 1: + RMSU= 1.06D-08 CP: 1.00D+00 2.16D+00 2.40D+00 9.36D-01 2.86D+00 + CP: 2.42D+00 2.46D+00 1.64D+00 + E= -5223.23545480721 Delta-E= -0.000000000166 Rises=F Damp=F + DIIS: error= 9.08D-08 at cycle 29 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23545480721 IErMin=20 ErrMin= 9.08D-08 + ErrMax= 9.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-11 BMatP= 5.38D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D-03 0.197D-03 0.171D-03 0.132D-03-0.259D-03-0.232D-02 + Coeff-Com: -0.332D-02 0.310D-02 0.122D-01 0.860D-02-0.122D-01-0.291D-01 + Coeff-Com: -0.141D-02 0.814D-01 0.710D-01-0.944D-01-0.330D+00-0.145D+00 + Coeff-Com: 0.547D+00 0.894D+00 + Coeff: 0.120D-03 0.197D-03 0.171D-03 0.132D-03-0.259D-03-0.232D-02 + Coeff: -0.332D-02 0.310D-02 0.122D-01 0.860D-02-0.122D-01-0.291D-01 + Coeff: -0.141D-02 0.814D-01 0.710D-01-0.944D-01-0.330D+00-0.145D+00 + Coeff: 0.547D+00 0.894D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=2.77D-08 MaxDP=4.22D-06 DE=-1.66D-10 OVMax= 1.05D-05 + + Cycle 30 Pass 1 IDiag 1: + RMSU= 9.46D-09 CP: 1.00D+00 2.17D+00 2.41D+00 9.41D-01 3.00D+00 + CP: 2.72D+00 2.93D+00 2.11D+00 1.28D+00 + E= -5223.23545480730 Delta-E= -0.000000000095 Rises=F Damp=F + DIIS: error= 5.72D-08 at cycle 30 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23545480730 IErMin=20 ErrMin= 5.72D-08 + ErrMax= 5.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 2.72D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.175D-03 0.262D-03 0.160D-03-0.751D-04-0.181D-02-0.354D-02 + Coeff-Com: 0.154D-02 0.113D-01 0.750D-02-0.172D-02-0.276D-01-0.902D-02 + Coeff-Com: 0.458D-01 0.582D-01 0.344D-01-0.168D+00-0.203D+00 0.728D-02 + Coeff-Com: 0.444D+00 0.803D+00 + Coeff: 0.175D-03 0.262D-03 0.160D-03-0.751D-04-0.181D-02-0.354D-02 + Coeff: 0.154D-02 0.113D-01 0.750D-02-0.172D-02-0.276D-01-0.902D-02 + Coeff: 0.458D-01 0.582D-01 0.344D-01-0.168D+00-0.203D+00 0.728D-02 + Coeff: 0.444D+00 0.803D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=1.51D-08 MaxDP=1.67D-06 DE=-9.46D-11 OVMax= 4.53D-06 + + Cycle 31 Pass 1 IDiag 1: + RMSU= 6.92D-09 CP: 1.00D+00 2.17D+00 2.40D+00 9.33D-01 3.00D+00 + CP: 2.84D+00 3.00D+00 2.34D+00 1.69D+00 1.58D+00 + E= -5223.23545480730 Delta-E= 0.000000000005 Rises=F Damp=F + DIIS: error= 2.43D-08 at cycle 31 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -5223.23545480730 IErMin=20 ErrMin= 2.43D-08 + ErrMax= 2.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 1.06D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.596D-04 0.769D-04 0.106D-03-0.408D-03-0.105D-02 0.704D-04 + Coeff-Com: 0.317D-02 0.158D-02 0.125D-02-0.678D-02-0.333D-02 0.384D-02 + Coeff-Com: 0.594D-02 0.342D-01 0.747D-02-0.479D-01-0.128D+00-0.127D-01 + Coeff-Com: 0.323D+00 0.819D+00 + Coeff: 0.596D-04 0.769D-04 0.106D-03-0.408D-03-0.105D-02 0.704D-04 + Coeff: 0.317D-02 0.158D-02 0.125D-02-0.678D-02-0.333D-02 0.384D-02 + Coeff: 0.594D-02 0.342D-01 0.747D-02-0.479D-01-0.128D+00-0.127D-01 + Coeff: 0.323D+00 0.819D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=6.20D-09 MaxDP=5.84D-07 DE= 5.46D-12 OVMax= 1.55D-06 + + SCF Done: E(UPBE1PBE) = -5223.23545481 A.U. after 31 cycles + NFock= 31 Conv=0.62D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 1.0217 S= 0.6277 + = 0.00000000000 + KE= 5.024904022703D+03 PE=-1.973174516230D+04 EE= 5.788495571558D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.0217, after 0.7560 + Leave Link 502 at Thu Nov 9 17:12:04 2023, MaxMem= 4718592000 cpu: 6466.2 elap: 181.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The largest alpha MO coefficient is 0.10330969D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10315075D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.84231115D-01 + + Leave Link 801 at Thu Nov 9 17:12:04 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1101.exe) + Using compressed storage, NAtomX= 43. + Will process 44 centers per pass. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24497 LenP2D= 63928. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Number of processors reduced to 14 by ecpmxn. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Nov 9 17:12:06 2023, MaxMem= 4718592000 cpu: 64.1 elap: 2.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Nov 9 17:12:06 2023, MaxMem= 4718592000 cpu: 1.6 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 43. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 4718587349. + G2DrvN: will do 44 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Nov 9 17:15:04 2023, MaxMem= 4718592000 cpu: 6288.1 elap: 177.3 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1002.exe) + Minotr: UHF open shell wavefunction. + IDoAtm=1111111111111111111111111111111111111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + Defaulting to unpruned grid for atomic number 53. + 13032 words used for storage of precomputed grid. + Two-electron integrals replicated using symmetry. + MDV= 4718592000 using IRadAn= 1. + Solving linear equations simultaneously, MaxMat= 360. + FoF2E skips out because all densities are zero. + CalDSu exits because no D1Ps are significant. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 + Integrals replicated using symmetry in FoFCou. + Raff kept on since 83.04% of shell-pairs survive, threshold= 0.20 IRatSp=83. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 126 vectors produced by pass 0 Test12= 9.74D-14 1.00D-09 XBig12= 3.14D-01 1.82D-01. + AX will form 126 AO Fock derivatives at one time. + 126 vectors produced by pass 1 Test12= 9.74D-14 1.00D-09 XBig12= 6.33D-02 5.16D-02. + 126 vectors produced by pass 2 Test12= 9.74D-14 1.00D-09 XBig12= 2.55D-03 8.39D-03. + 126 vectors produced by pass 3 Test12= 9.74D-14 1.00D-09 XBig12= 7.48D-05 9.76D-04. + 126 vectors produced by pass 4 Test12= 9.74D-14 1.00D-09 XBig12= 1.31D-06 1.32D-04. + 126 vectors produced by pass 5 Test12= 9.74D-14 1.00D-09 XBig12= 1.09D-08 9.97D-06. + 116 vectors produced by pass 6 Test12= 9.74D-14 1.00D-09 XBig12= 6.91D-11 5.94D-07. + 51 vectors produced by pass 7 Test12= 9.74D-14 1.00D-09 XBig12= 3.86D-13 3.61D-08. + 2 vectors produced by pass 8 Test12= 9.74D-14 1.00D-09 XBig12= 2.15D-15 2.88D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 + Solved reduced A of dimension 925 with 132 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Nov 9 17:28:28 2023, MaxMem= 4718592000 cpu: 28689.7 elap: 804.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -483.15512-300.15360 -62.55549 -56.32744 -56.32664 + Alpha occ. eigenvalues -- -56.32633 -35.90630 -31.29927 -31.29210 -31.28207 + Alpha occ. eigenvalues -- -14.44282 -14.43757 -10.31516 -10.31283 -10.31012 + Alpha occ. eigenvalues -- -10.30670 -10.28479 -10.28188 -10.27691 -10.27468 + Alpha occ. eigenvalues -- -10.27323 -10.27067 -10.26804 -10.24605 -10.24250 + Alpha occ. eigenvalues -- -10.24191 -10.24167 -10.24141 -10.23978 -10.23349 + Alpha occ. eigenvalues -- -10.23280 -8.67437 -6.87915 -6.48006 -6.47745 + Alpha occ. eigenvalues -- -6.47654 -4.89219 -4.88363 -4.88284 -4.10460 + Alpha occ. eigenvalues -- -2.69680 -2.68189 -2.66035 -2.56659 -2.56595 + Alpha occ. eigenvalues -- -2.56524 -2.56310 -2.56305 -1.91910 -1.91671 + Alpha occ. eigenvalues -- -1.91589 -1.90837 -1.90834 -1.02092 -0.99548 + Alpha occ. eigenvalues -- -0.88100 -0.85853 -0.85713 -0.84899 -0.81237 + Alpha occ. eigenvalues -- -0.79531 -0.76519 -0.74830 -0.72582 -0.71645 + Alpha occ. eigenvalues -- -0.70542 -0.68422 -0.67193 -0.66452 -0.65281 + Alpha occ. eigenvalues -- -0.63059 -0.62415 -0.59501 -0.57624 -0.55380 + Alpha occ. eigenvalues -- -0.54083 -0.52051 -0.51269 -0.50843 -0.48910 + Alpha occ. eigenvalues -- -0.48359 -0.47094 -0.46746 -0.46445 -0.46186 + Alpha occ. eigenvalues -- -0.45981 -0.44868 -0.43806 -0.43601 -0.42342 + Alpha occ. eigenvalues -- -0.41843 -0.41202 -0.40738 -0.40528 -0.40257 + Alpha occ. eigenvalues -- -0.40152 -0.39925 -0.39107 -0.38377 -0.36893 + Alpha occ. eigenvalues -- -0.35693 -0.35516 -0.34511 -0.33433 -0.33050 + Alpha occ. eigenvalues -- -0.32534 -0.31684 -0.31266 -0.29790 -0.29074 + Alpha occ. eigenvalues -- -0.28268 -0.27502 -0.26852 -0.25937 -0.24682 + Alpha occ. eigenvalues -- -0.22304 -0.21707 -0.20464 + Alpha virt. eigenvalues -- -0.08792 -0.05832 -0.05236 -0.04355 -0.00977 + Alpha virt. eigenvalues -- -0.00779 0.00139 0.04225 0.06028 0.06628 + Alpha virt. eigenvalues -- 0.07812 0.08314 0.08634 0.09359 0.09732 + Alpha virt. eigenvalues -- 0.10420 0.11514 0.11869 0.12069 0.12763 + Alpha virt. eigenvalues -- 0.13280 0.14323 0.14522 0.14902 0.15124 + Alpha virt. eigenvalues -- 0.16302 0.16436 0.17109 0.17282 0.17705 + Alpha virt. eigenvalues -- 0.18453 0.19112 0.19617 0.20656 0.21198 + Alpha virt. eigenvalues -- 0.21718 0.22074 0.22760 0.23075 0.23855 + Alpha virt. eigenvalues -- 0.24203 0.24928 0.25649 0.25936 0.26938 + Alpha virt. eigenvalues -- 0.27928 0.27933 0.28361 0.28680 0.29134 + Alpha virt. eigenvalues -- 0.29588 0.30026 0.30756 0.31560 0.32299 + Alpha virt. eigenvalues -- 0.32658 0.33129 0.33687 0.34243 0.35362 + Alpha virt. eigenvalues -- 0.35786 0.35872 0.36292 0.38099 0.39035 + Alpha virt. eigenvalues -- 0.39637 0.40458 0.40501 0.41880 0.42230 + Alpha virt. eigenvalues -- 0.42721 0.43632 0.43651 0.44491 0.44765 + Alpha virt. eigenvalues -- 0.45141 0.46323 0.46672 0.46886 0.47658 + Alpha virt. eigenvalues -- 0.47695 0.47934 0.48832 0.49463 0.49614 + Alpha virt. eigenvalues -- 0.49852 0.51053 0.51447 0.52487 0.53111 + Alpha virt. eigenvalues -- 0.53215 0.54317 0.55105 0.56126 0.56500 + Alpha virt. eigenvalues -- 0.57303 0.58150 0.58750 0.59048 0.59552 + Alpha virt. eigenvalues -- 0.60458 0.61725 0.62061 0.62605 0.63060 + Alpha virt. eigenvalues -- 0.63258 0.63699 0.64307 0.64740 0.65402 + Alpha virt. eigenvalues -- 0.65494 0.66324 0.66711 0.67244 0.67541 + Alpha virt. eigenvalues -- 0.67787 0.68241 0.68479 0.69174 0.69527 + Alpha virt. eigenvalues -- 0.70267 0.70539 0.70780 0.70852 0.71571 + Alpha virt. eigenvalues -- 0.72261 0.72425 0.72993 0.73516 0.74158 + Alpha virt. eigenvalues -- 0.74785 0.74824 0.75033 0.76309 0.76613 + Alpha virt. eigenvalues -- 0.76943 0.77553 0.78716 0.79281 0.79523 + Alpha virt. eigenvalues -- 0.79629 0.80951 0.81590 0.82343 0.82907 + Alpha virt. eigenvalues -- 0.83450 0.84871 0.85711 0.86535 0.86843 + Alpha virt. eigenvalues -- 0.88212 0.89215 0.89683 0.90735 0.91733 + Alpha virt. eigenvalues -- 0.92468 0.93526 0.94233 0.94602 0.96422 + Alpha virt. eigenvalues -- 0.97538 0.98394 0.99047 1.00609 1.01774 + Alpha virt. eigenvalues -- 1.03733 1.04457 1.05410 1.06722 1.07387 + Alpha virt. eigenvalues -- 1.08871 1.10286 1.10894 1.11593 1.12703 + Alpha virt. eigenvalues -- 1.14759 1.15982 1.16561 1.17806 1.18602 + Alpha virt. eigenvalues -- 1.19435 1.20409 1.21909 1.22360 1.23099 + Alpha virt. eigenvalues -- 1.23749 1.24483 1.24858 1.25215 1.26023 + Alpha virt. eigenvalues -- 1.26900 1.27614 1.28648 1.29037 1.29458 + Alpha virt. eigenvalues -- 1.31218 1.33158 1.34459 1.35666 1.36265 + Alpha virt. eigenvalues -- 1.38686 1.40247 1.40583 1.41042 1.42123 + Alpha virt. eigenvalues -- 1.42914 1.43788 1.45269 1.45577 1.46967 + Alpha virt. eigenvalues -- 1.47945 1.48691 1.49744 1.51172 1.51454 + Alpha virt. eigenvalues -- 1.52877 1.53438 1.54052 1.54880 1.55191 + Alpha virt. eigenvalues -- 1.56264 1.56986 1.57586 1.58119 1.59069 + Alpha virt. eigenvalues -- 1.60767 1.62500 1.63049 1.63847 1.63948 + Alpha virt. eigenvalues -- 1.64688 1.65251 1.66385 1.67403 1.67776 + Alpha virt. eigenvalues -- 1.68386 1.69364 1.70166 1.70256 1.70639 + Alpha virt. eigenvalues -- 1.70873 1.72157 1.72556 1.73081 1.73999 + Alpha virt. eigenvalues -- 1.74081 1.74982 1.75187 1.75605 1.76618 + Alpha virt. eigenvalues -- 1.76689 1.77621 1.78097 1.78405 1.79512 + Alpha virt. eigenvalues -- 1.80109 1.80333 1.80750 1.81182 1.81398 + Alpha virt. eigenvalues -- 1.82203 1.82589 1.83115 1.83690 1.84286 + Alpha virt. eigenvalues -- 1.85615 1.86195 1.86876 1.87242 1.88219 + Alpha virt. eigenvalues -- 1.88712 1.89341 1.90572 1.91991 1.92627 + Alpha virt. eigenvalues -- 1.93173 1.93393 1.94817 1.95788 1.96194 + Alpha virt. eigenvalues -- 1.97377 1.98556 1.99063 2.01325 2.01667 + Alpha virt. eigenvalues -- 2.02131 2.03980 2.05199 2.05421 2.06357 + Alpha virt. eigenvalues -- 2.07315 2.07367 2.08512 2.09380 2.10086 + Alpha virt. eigenvalues -- 2.11216 2.12352 2.14998 2.15550 2.16353 + Alpha virt. eigenvalues -- 2.17285 2.18619 2.19737 2.21750 2.23218 + Alpha virt. eigenvalues -- 2.23322 2.24206 2.25606 2.26885 2.27373 + Alpha virt. eigenvalues -- 2.29036 2.30346 2.30422 2.32460 2.33314 + Alpha virt. eigenvalues -- 2.34294 2.35106 2.35990 2.36252 2.38468 + Alpha virt. eigenvalues -- 2.39598 2.40282 2.40575 2.41250 2.42119 + Alpha virt. eigenvalues -- 2.42888 2.43917 2.45926 2.48663 2.49382 + Alpha virt. eigenvalues -- 2.50061 2.51464 2.52662 2.55414 2.56896 + Alpha virt. eigenvalues -- 2.57625 2.59639 2.61409 2.62375 2.63207 + Alpha virt. eigenvalues -- 2.64385 2.65450 2.67117 2.68148 2.68680 + Alpha virt. eigenvalues -- 2.70283 2.71272 2.72616 2.73681 2.74468 + Alpha virt. eigenvalues -- 2.74840 2.75220 2.76317 2.78638 2.82122 + Alpha virt. eigenvalues -- 2.82671 2.84725 2.85770 2.87782 2.89857 + Alpha virt. eigenvalues -- 2.91712 2.94990 2.95454 2.95980 2.96924 + Alpha virt. eigenvalues -- 2.97099 2.97594 2.99093 3.01412 3.01914 + Alpha virt. eigenvalues -- 3.07242 3.08105 3.09053 3.10081 3.11273 + Alpha virt. eigenvalues -- 3.11714 3.12465 3.13713 3.15753 3.17362 + Alpha virt. eigenvalues -- 3.19018 3.23034 3.23767 3.28582 3.31286 + Alpha virt. eigenvalues -- 3.47610 3.55983 3.56111 3.67914 3.94921 + Alpha virt. eigenvalues -- 4.14397 4.18059 4.21841 4.24040 4.26254 + Alpha virt. eigenvalues -- 4.37949 4.40726 4.45251 4.49534 4.54994 + Alpha virt. eigenvalues -- 4.76784 5.53009 5.54015 5.55649 5.56294 + Alpha virt. eigenvalues -- 5.56719 5.57819 5.58526 7.59712 34.58184 + Alpha virt. eigenvalues -- 34.62435 34.76961 42.87131 118.21195 + Beta occ. eigenvalues -- -483.15500-300.15300 -62.55542 -56.32730 -56.32649 + Beta occ. eigenvalues -- -56.32628 -35.87137 -31.26414 -31.26190 -31.26012 + Beta occ. eigenvalues -- -14.44112 -14.43605 -10.31526 -10.31288 -10.31023 + Beta occ. eigenvalues -- -10.30679 -10.28489 -10.28193 -10.27684 -10.27540 + Beta occ. eigenvalues -- -10.27464 -10.27055 -10.26796 -10.24765 -10.24312 + Beta occ. eigenvalues -- -10.24304 -10.24175 -10.24096 -10.23966 -10.23347 + Beta occ. eigenvalues -- -10.23274 -8.67418 -6.87980 -6.47980 -6.47714 + Beta occ. eigenvalues -- -6.47643 -4.89380 -4.88371 -4.88307 -4.02854 + Beta occ. eigenvalues -- -2.59965 -2.59731 -2.59665 -2.56635 -2.56570 + Beta occ. eigenvalues -- -2.56509 -2.56292 -2.56289 -1.92048 -1.91777 + Beta occ. eigenvalues -- -1.91704 -1.90843 -1.90842 -1.01948 -0.99393 + Beta occ. eigenvalues -- -0.88320 -0.85810 -0.85696 -0.84851 -0.81214 + Beta occ. eigenvalues -- -0.79825 -0.76668 -0.74810 -0.72574 -0.71888 + Beta occ. eigenvalues -- -0.70503 -0.68257 -0.67527 -0.66396 -0.65209 + Beta occ. eigenvalues -- -0.63014 -0.62505 -0.59742 -0.57529 -0.55344 + Beta occ. eigenvalues -- -0.53981 -0.52015 -0.51517 -0.50832 -0.48938 + Beta occ. eigenvalues -- -0.48408 -0.46987 -0.46647 -0.46428 -0.46201 + Beta occ. eigenvalues -- -0.45825 -0.44358 -0.43936 -0.43706 -0.42356 + Beta occ. eigenvalues -- -0.41633 -0.41134 -0.40480 -0.40431 -0.40235 + Beta occ. eigenvalues -- -0.40110 -0.39895 -0.39164 -0.35940 -0.35571 + Beta occ. eigenvalues -- -0.35028 -0.34421 -0.34030 -0.32768 -0.31799 + Beta occ. eigenvalues -- -0.30378 -0.29792 -0.29053 -0.28000 -0.27440 + Beta occ. eigenvalues -- -0.27154 -0.26488 -0.25833 -0.24623 -0.22164 + Beta occ. eigenvalues -- -0.21126 -0.17100 + Beta virt. eigenvalues -- -0.08677 -0.05443 -0.04580 -0.04247 -0.02774 + Beta virt. eigenvalues -- -0.01343 -0.00672 0.00070 0.04246 0.06037 + Beta virt. eigenvalues -- 0.06676 0.07866 0.08314 0.08643 0.09445 + Beta virt. eigenvalues -- 0.09741 0.10464 0.11505 0.11918 0.12354 + Beta virt. eigenvalues -- 0.12923 0.13709 0.14341 0.14537 0.14904 + Beta virt. eigenvalues -- 0.15102 0.16317 0.16624 0.17032 0.17265 + Beta virt. eigenvalues -- 0.17662 0.18500 0.19205 0.19615 0.20625 + Beta virt. eigenvalues -- 0.21204 0.21581 0.22101 0.22766 0.23125 + Beta virt. eigenvalues -- 0.23745 0.24184 0.24918 0.25678 0.25996 + Beta virt. eigenvalues -- 0.26949 0.27933 0.28048 0.28360 0.28791 + Beta virt. eigenvalues -- 0.29173 0.29620 0.30057 0.30682 0.31486 + Beta virt. eigenvalues -- 0.32321 0.32684 0.33134 0.33637 0.34154 + Beta virt. eigenvalues -- 0.35356 0.35767 0.35914 0.36311 0.38137 + Beta virt. eigenvalues -- 0.39061 0.39636 0.40436 0.40468 0.41799 + Beta virt. eigenvalues -- 0.42151 0.42636 0.43610 0.43637 0.44438 + Beta virt. eigenvalues -- 0.44760 0.45096 0.46367 0.46642 0.46906 + Beta virt. eigenvalues -- 0.47606 0.47711 0.47924 0.48832 0.49475 + Beta virt. eigenvalues -- 0.49595 0.49886 0.51105 0.51427 0.52529 + Beta virt. eigenvalues -- 0.53126 0.53241 0.54369 0.55088 0.56086 + Beta virt. eigenvalues -- 0.56574 0.57337 0.58187 0.58768 0.59100 + Beta virt. eigenvalues -- 0.59581 0.60457 0.61605 0.62055 0.62636 + Beta virt. eigenvalues -- 0.63017 0.63253 0.63708 0.64308 0.64691 + Beta virt. eigenvalues -- 0.65382 0.65544 0.66294 0.66687 0.67261 + Beta virt. eigenvalues -- 0.67560 0.67767 0.68141 0.68511 0.69151 + Beta virt. eigenvalues -- 0.69498 0.70199 0.70542 0.70702 0.70842 + Beta virt. eigenvalues -- 0.71581 0.72204 0.72441 0.72953 0.73444 + Beta virt. eigenvalues -- 0.74146 0.74769 0.74869 0.75017 0.76303 + Beta virt. eigenvalues -- 0.76614 0.76897 0.77520 0.78633 0.79234 + Beta virt. eigenvalues -- 0.79518 0.79578 0.80894 0.81581 0.82325 + Beta virt. eigenvalues -- 0.82883 0.83451 0.84806 0.85730 0.86547 + Beta virt. eigenvalues -- 0.86798 0.88156 0.89227 0.89627 0.90662 + Beta virt. eigenvalues -- 0.91655 0.92256 0.93457 0.94220 0.94638 + Beta virt. eigenvalues -- 0.96331 0.97596 0.98456 0.98994 1.00585 + Beta virt. eigenvalues -- 1.01721 1.03729 1.04483 1.05409 1.06737 + Beta virt. eigenvalues -- 1.07502 1.08948 1.10301 1.10862 1.11702 + Beta virt. eigenvalues -- 1.12753 1.15139 1.15942 1.16531 1.17837 + Beta virt. eigenvalues -- 1.18719 1.19986 1.20447 1.22368 1.22546 + Beta virt. eigenvalues -- 1.23447 1.24036 1.24775 1.25146 1.25290 + Beta virt. eigenvalues -- 1.26061 1.27040 1.27580 1.28708 1.29001 + Beta virt. eigenvalues -- 1.29650 1.31255 1.33170 1.34453 1.35756 + Beta virt. eigenvalues -- 1.36364 1.38678 1.40135 1.40587 1.41043 + Beta virt. eigenvalues -- 1.42183 1.42939 1.43974 1.45420 1.45522 + Beta virt. eigenvalues -- 1.46995 1.48009 1.48672 1.49673 1.51128 + Beta virt. eigenvalues -- 1.51399 1.52927 1.53306 1.54031 1.54872 + Beta virt. eigenvalues -- 1.55186 1.56281 1.57097 1.57704 1.58225 + Beta virt. eigenvalues -- 1.59175 1.60890 1.62619 1.63166 1.63924 + Beta virt. eigenvalues -- 1.64103 1.64774 1.65254 1.66368 1.67503 + Beta virt. eigenvalues -- 1.67725 1.68413 1.69401 1.70167 1.70297 + Beta virt. eigenvalues -- 1.70663 1.70821 1.72181 1.72626 1.73049 + Beta virt. eigenvalues -- 1.73970 1.74136 1.75036 1.75199 1.75615 + Beta virt. eigenvalues -- 1.76634 1.76698 1.77619 1.78110 1.78408 + Beta virt. eigenvalues -- 1.79430 1.80043 1.80318 1.80716 1.81154 + Beta virt. eigenvalues -- 1.81384 1.82204 1.82561 1.83133 1.83701 + Beta virt. eigenvalues -- 1.84328 1.85599 1.86211 1.86921 1.87263 + Beta virt. eigenvalues -- 1.88258 1.88726 1.89403 1.90617 1.91976 + Beta virt. eigenvalues -- 1.92639 1.93164 1.93398 1.94811 1.95813 + Beta virt. eigenvalues -- 1.96150 1.97431 1.98359 1.99089 2.01324 + Beta virt. eigenvalues -- 2.01692 2.02150 2.03996 2.05220 2.05417 + Beta virt. eigenvalues -- 2.06349 2.07254 2.07338 2.08532 2.09256 + Beta virt. eigenvalues -- 2.10122 2.11274 2.12373 2.15078 2.15516 + Beta virt. eigenvalues -- 2.16401 2.17367 2.18703 2.19599 2.21789 + Beta virt. eigenvalues -- 2.23159 2.23375 2.24140 2.25665 2.26916 + Beta virt. eigenvalues -- 2.27288 2.29149 2.30406 2.30598 2.32603 + Beta virt. eigenvalues -- 2.33562 2.34333 2.35132 2.35916 2.36141 + Beta virt. eigenvalues -- 2.38408 2.39637 2.40440 2.40704 2.41412 + Beta virt. eigenvalues -- 2.42368 2.43054 2.44127 2.45864 2.49292 + Beta virt. eigenvalues -- 2.49370 2.50037 2.51349 2.52720 2.56012 + Beta virt. eigenvalues -- 2.57176 2.57852 2.59678 2.62103 2.62878 + Beta virt. eigenvalues -- 2.63197 2.64882 2.66088 2.67229 2.68370 + Beta virt. eigenvalues -- 2.68679 2.70394 2.71460 2.72767 2.73737 + Beta virt. eigenvalues -- 2.74463 2.74817 2.75273 2.76418 2.78992 + Beta virt. eigenvalues -- 2.82642 2.82787 2.84493 2.86669 2.87932 + Beta virt. eigenvalues -- 2.89745 2.91640 2.95068 2.95473 2.95951 + Beta virt. eigenvalues -- 2.96828 2.97110 2.97596 2.98996 3.01447 + Beta virt. eigenvalues -- 3.01950 3.07304 3.08119 3.09120 3.10045 + Beta virt. eigenvalues -- 3.11321 3.11682 3.12438 3.13687 3.15832 + Beta virt. eigenvalues -- 3.17346 3.18898 3.23274 3.23689 3.28749 + Beta virt. eigenvalues -- 3.31235 3.47755 3.55976 3.56048 3.68015 + Beta virt. eigenvalues -- 3.98422 4.14527 4.18309 4.22230 4.24584 + Beta virt. eigenvalues -- 4.26743 4.39291 4.41506 4.47512 4.51556 + Beta virt. eigenvalues -- 4.63335 4.81291 5.57284 5.59822 5.60313 + Beta virt. eigenvalues -- 5.60851 5.64158 5.64800 5.65973 7.59775 + Beta virt. eigenvalues -- 34.58165 34.62396 34.76831 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0.000014 0.000246 0.000036 0.000032 0.000000 + 31 32 33 34 35 36 + 1 C 0.000001 -0.000000 0.000003 0.000009 -0.000000 0.000005 + 2 C -0.000000 -0.000000 -0.000004 -0.000013 -0.000000 -0.000001 + 3 C 0.000000 -0.000000 -0.000001 -0.000017 -0.000002 -0.000001 + 4 C 0.000000 -0.000000 0.000002 0.000017 0.000009 0.000007 + 5 C -0.000000 0.000000 -0.000000 -0.000001 -0.000001 -0.000003 + 6 C 0.000000 -0.000000 0.000000 -0.000002 -0.000000 -0.000004 + 7 H -0.000004 0.000001 -0.000009 -0.000003 -0.000000 -0.000000 + 8 H -0.000000 0.000000 -0.000005 -0.000011 -0.000000 -0.000000 + 9 C 0.000000 -0.000000 0.000000 -0.000001 -0.000000 -0.000001 + 10 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 + 11 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 12 H -0.000000 0.000000 -0.000000 -0.000005 -0.000013 -0.000001 + 13 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000004 + 14 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 + 15 I 0.000010 0.000000 -0.000000 -0.000003 -0.000000 -0.000001 + 16 Br 0.000005 -0.000000 0.000001 0.000001 -0.000000 0.000003 + 17 Ni 0.000041 -0.000005 0.000041 0.000017 -0.000002 0.000021 + 18 N 0.000097 0.000002 0.000090 0.000002 0.000000 0.000000 + 19 C 0.000127 -0.000021 0.000016 0.000001 -0.000000 0.000000 + 20 C -0.000879 -0.000050 0.000048 -0.000001 0.000000 0.000000 + 21 C -0.000527 0.000121 -0.000454 0.000019 0.000000 0.000000 + 22 C 0.000011 0.000011 -0.000540 0.000145 0.000000 0.000000 + 23 C 0.000051 -0.000010 -0.000451 0.000502 -0.000003 0.000009 + 24 C 0.000010 -0.000005 0.000636 -0.000173 -0.000015 0.000067 + 25 C 0.000000 0.000000 0.000121 -0.000633 0.000020 -0.000027 + 26 C 0.000000 0.000000 0.000015 -0.000334 0.000094 -0.000364 + 27 C 0.000000 0.000000 -0.000001 0.000014 -0.000015 -0.000851 + 28 C -0.000000 0.000000 0.000001 0.000031 -0.000018 0.000145 + 29 N 0.000000 0.000000 -0.000003 0.000066 0.000004 0.000068 + 30 C 0.000317 -0.000001 0.000002 -0.000000 -0.000000 -0.000000 + 31 H 0.001380 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-0.000000 -0.000000 -0.000003 0.000000 + 4 C -0.000030 0.000000 -0.000000 0.000000 0.000047 0.000001 + 5 C -0.000131 0.000000 0.000000 -0.000000 0.000177 0.000007 + 6 C 0.000720 -0.000001 0.000002 0.000000 -0.000695 -0.000040 + 7 H -0.000001 -0.000003 0.000021 0.000000 -0.000000 0.000000 + 8 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 9 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 + 10 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 + 11 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 + 12 H 0.000002 -0.000000 0.000000 -0.000000 -0.000002 -0.000000 + 13 H 0.000013 -0.000000 0.000000 0.000000 -0.000026 0.000001 + 14 H 0.000014 -0.000000 0.000000 0.000000 -0.000076 0.000014 + 15 I 0.000002 -0.000038 0.000549 -0.000003 -0.000123 0.000030 + 16 Br 0.000385 -0.000092 0.000052 -0.000038 0.000009 -0.000263 + 17 Ni 0.000899 0.000181 0.000147 -0.000061 -0.000090 -0.000146 + 18 N -0.000010 0.000001 -0.000131 0.000031 0.000004 0.000014 + 19 C 0.000000 0.000150 0.000027 0.000226 -0.000000 -0.000000 + 20 C 0.000000 0.000011 -0.000046 0.000100 0.000000 0.000000 + 21 C -0.000000 -0.000000 -0.000005 0.000006 0.000000 0.000000 + 22 C 0.000000 -0.000002 -0.000001 0.000001 0.000000 0.000000 + 23 C 0.000054 0.000004 0.000018 -0.000006 0.000000 0.000003 + 24 C 0.000039 0.000002 0.000001 -0.000001 -0.000006 -0.000012 + 25 C -0.000060 -0.000000 0.000000 0.000000 0.000000 0.000000 + 26 C -0.000119 -0.000000 -0.000000 -0.000000 0.000000 0.000002 + 27 C -0.001839 0.000000 0.000000 -0.000000 0.000023 0.000059 + 28 C 0.000383 -0.000000 -0.000000 0.000000 0.000346 0.000333 + 29 N -0.001710 -0.000001 0.000002 -0.000000 0.000005 0.000127 + 30 C 0.000000 -0.000116 0.000053 -0.000197 -0.000000 -0.000000 + 31 H 0.000000 0.000000 0.000010 -0.000067 -0.000000 -0.000000 + 32 H -0.000000 -0.000000 -0.000000 0.000001 0.000000 0.000000 + 33 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 34 H 0.000003 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 35 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 36 H 0.000346 -0.000000 -0.000000 0.000000 -0.000005 -0.000007 + 37 C 0.002107 -0.000000 -0.000000 -0.000000 -0.000158 -0.000454 + 38 H -0.000000 -0.000432 0.000067 0.000014 -0.000000 -0.000000 + 39 H -0.000000 0.000067 -0.001156 0.000141 0.000000 0.000000 + 40 H -0.000000 0.000014 0.000141 -0.000372 0.000000 0.000000 + 41 H -0.000158 -0.000000 0.000000 0.000000 -0.000288 0.000159 + 42 H -0.000454 -0.000000 0.000000 0.000000 0.000159 0.000277 + 43 H 0.000364 -0.000000 0.000000 -0.000000 -0.000117 -0.000130 + 43 + 1 C 0.000007 + 2 C -0.000000 + 3 C -0.000000 + 4 C 0.000005 + 5 C -0.000000 + 6 C -0.000056 + 7 H -0.000000 + 8 H -0.000000 + 9 C 0.000000 + 10 H 0.000000 + 11 H 0.000000 + 12 H -0.000000 + 13 H -0.000007 + 14 H -0.000011 + 15 I -0.000008 + 16 Br -0.000062 + 17 Ni -0.000031 + 18 N -0.000001 + 19 C 0.000000 + 20 C -0.000000 + 21 C -0.000000 + 22 C -0.000000 + 23 C -0.000002 + 24 C -0.000010 + 25 C 0.000004 + 26 C 0.000014 + 27 C 0.000246 + 28 C 0.000036 + 29 N 0.000032 + 30 C 0.000000 + 31 H 0.000000 + 32 H -0.000000 + 33 H 0.000000 + 34 H -0.000000 + 35 H -0.000000 + 36 H -0.000112 + 37 C 0.000364 + 38 H -0.000000 + 39 H 0.000000 + 40 H -0.000000 + 41 H -0.000117 + 42 H -0.000130 + 43 H -0.000212 + Mulliken charges and spin densities: + 1 2 + 1 C -0.177552 -0.046105 + 2 C 0.047003 -0.083957 + 3 C -0.033922 0.053049 + 4 C -0.105959 -0.110925 + 5 C -0.023719 0.060208 + 6 C 0.026363 -0.096973 + 7 H 0.021675 0.002996 + 8 H 0.000380 -0.003397 + 9 C 0.008294 0.010517 + 10 H 0.043558 -0.000810 + 11 H 0.048421 -0.001933 + 12 H 0.052021 -0.006596 + 13 H 0.004539 -0.003266 + 14 H 0.048758 0.004270 + 15 I -0.127733 -0.156578 + 16 Br -0.560217 0.038072 + 17 Ni 0.342066 1.250966 + 18 N -0.250954 0.054709 + 19 C -0.038108 -0.007885 + 20 C -0.035367 0.006432 + 21 C 0.066794 -0.007184 + 22 C -0.068725 0.004622 + 23 C 0.134194 -0.004526 + 24 C 0.144661 -0.001466 + 25 C -0.066718 0.002528 + 26 C 0.064701 -0.003966 + 27 C -0.032382 0.004086 + 28 C -0.024991 -0.005392 + 29 N -0.228049 0.044100 + 30 C 0.048853 0.002616 + 31 H 0.031716 0.000561 + 32 H 0.037674 0.000297 + 33 H 0.023689 0.000449 + 34 H 0.021781 0.000412 + 35 H 0.034642 0.000132 + 36 H 0.027294 0.000527 + 37 C 0.044461 0.001093 + 38 H 0.111741 -0.000215 + 39 H 0.086547 -0.000394 + 40 H 0.040301 -0.000225 + 41 H 0.055303 -0.000702 + 42 H 0.114154 -0.000097 + 43 H 0.042809 -0.000051 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.177552 -0.046105 + 2 C 0.068678 -0.080960 + 3 C -0.033542 0.049652 + 4 C -0.105959 -0.110925 + 5 C -0.019180 0.056942 + 6 C 0.075121 -0.092703 + 9 C 0.152295 0.001178 + 15 I -0.127733 -0.156578 + 16 Br -0.560217 0.038072 + 17 Ni 0.342066 1.250966 + 18 N -0.250954 0.054709 + 19 C -0.038108 -0.007885 + 20 C -0.003652 0.006993 + 21 C 0.104468 -0.006886 + 22 C -0.045036 0.005071 + 23 C 0.134194 -0.004526 + 24 C 0.144661 -0.001466 + 25 C -0.044937 0.002939 + 26 C 0.099343 -0.003834 + 27 C -0.005088 0.004613 + 28 C -0.024991 -0.005392 + 29 N -0.228049 0.044100 + 30 C 0.287442 0.001783 + 37 C 0.256727 0.000243 + APT charges: + 1 + 1 C -0.527954 + 2 C -0.364194 + 3 C -0.599155 + 4 C 0.082970 + 5 C -0.645671 + 6 C -0.407123 + 7 H 0.264195 + 8 H 0.569134 + 9 C -0.990842 + 10 H 0.652543 + 11 H 0.637196 + 12 H 0.221058 + 13 H 0.654268 + 14 H 0.370735 + 15 I -0.057047 + 16 Br -0.428070 + 17 Ni 0.213272 + 18 N -0.788117 + 19 C -0.312925 + 20 C -0.539712 + 21 C -0.403424 + 22 C -0.527242 + 23 C -0.321562 + 24 C -0.261970 + 25 C -0.543484 + 26 C -0.395604 + 27 C -0.530067 + 28 C -0.285844 + 29 N -0.752844 + 30 C -0.551383 + 31 H 0.887097 + 32 H 1.051933 + 33 H 0.671389 + 34 H 0.664850 + 35 H 1.013071 + 36 H 0.851197 + 37 C -0.572040 + 38 H 0.054835 + 39 H 0.152749 + 40 H 0.796942 + 41 H 0.134941 + 42 H 0.075162 + 43 H 0.786738 + Sum of APT charges = -0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.527954 + 2 C -0.099999 + 3 C -0.030021 + 4 C 0.082970 + 5 C 0.008598 + 6 C -0.036388 + 9 C 0.519955 + 15 I -0.057047 + 16 Br -0.428070 + 17 Ni 0.213272 + 18 N -0.788117 + 19 C -0.312925 + 20 C 0.347385 + 21 C 0.648509 + 22 C 0.144147 + 23 C -0.321562 + 24 C -0.261970 + 25 C 0.121366 + 26 C 0.617466 + 27 C 0.321130 + 28 C -0.285844 + 29 N -0.752844 + 30 C 0.453142 + 37 C 0.424801 + Electronic spatial extent (au): = 8883.8560 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 8.2426 Y= 4.0998 Z= -4.2974 Tot= 10.1596 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -167.4421 YY= -167.2286 ZZ= -185.0923 + XY= -0.2134 XZ= 17.5832 YZ= -18.1207 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 5.8122 YY= 6.0257 ZZ= -11.8380 + XY= -0.2134 XZ= 17.5832 YZ= -18.1207 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -91.7900 YYY= -15.1873 ZZZ= 16.8766 XYY= -44.6341 + XXY= 1.1697 XXZ= -6.4492 XZZ= -13.2547 YZZ= -13.0862 + YYZ= -21.8739 XYZ= 3.8961 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4940.8361 YYYY= -3574.5058 ZZZZ= -2937.2336 XXXY= 187.2258 + XXXZ= 108.5848 YYYX= 147.6124 YYYZ= -132.0888 ZZZX= 67.4666 + ZZZY= 8.7540 XXYY= -1399.4072 XXZZ= -1333.8131 YYZZ= -1056.6558 + XXYZ= 0.3685 YYXZ= 6.4815 ZZXY= 31.8462 + N-N= 3.695110113229D+03 E-N=-1.973174515408D+04 KE= 5.024904022703D+03 + Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 + Approx polarizability: 603.874 -3.588 432.399 14.359 -72.503 449.616 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) -0.11056 -124.29237 -44.35061 -41.45947 + 2 C(13) -0.01949 -21.91091 -7.81836 -7.30869 + 3 C(13) 0.00793 8.91942 3.18267 2.97520 + 4 C(13) -0.02042 -22.95100 -8.18949 -7.65563 + 5 C(13) 0.01124 12.63907 4.50993 4.21594 + 6 C(13) -0.01631 -18.33631 -6.54285 -6.11634 + 7 H(1) 0.00081 3.60449 1.28617 1.20233 + 8 H(1) -0.00096 -4.27454 -1.52526 -1.42583 + 9 C(13) 0.00488 5.48145 1.95592 1.82842 + 10 H(1) -0.00042 -1.86517 -0.66554 -0.62215 + 11 H(1) -0.00099 -4.40463 -1.57168 -1.46922 + 12 H(1) -0.00267 -11.94951 -4.26388 -3.98593 + 13 H(1) -0.00095 -4.23996 -1.51292 -1.41430 + 14 H(1) 0.00142 6.34151 2.26281 2.11530 + 15 I(127) -0.00002 -0.02042 -0.00729 -0.00681 + 16 Br(79) 0.02575 28.93202 10.32367 9.65068 + 17 Ni(61) 0.23060 -92.26871 -32.92377 -30.77753 + 18 N(14) 0.10641 34.38295 12.26869 11.46892 + 19 C(13) -0.00135 -1.51864 -0.54189 -0.50656 + 20 C(13) 0.00497 5.59259 1.99557 1.86549 + 21 C(13) -0.00102 -1.15140 -0.41085 -0.38406 + 22 C(13) 0.00220 2.47627 0.88359 0.82599 + 23 C(13) -0.00330 -3.71339 -1.32503 -1.23865 + 24 C(13) -0.00169 -1.89847 -0.67742 -0.63326 + 25 C(13) 0.00161 1.81258 0.64677 0.60461 + 26 C(13) -0.00042 -0.46864 -0.16722 -0.15632 + 27 C(13) 0.00386 4.34027 1.54872 1.44776 + 28 C(13) -0.00114 -1.28273 -0.45771 -0.42787 + 29 N(14) 0.09793 31.64218 11.29072 10.55470 + 30 C(13) 0.00130 1.45635 0.51966 0.48579 + 31 H(1) 0.00016 0.71626 0.25558 0.23892 + 32 H(1) 0.00009 0.41444 0.14788 0.13824 + 33 H(1) 0.00018 0.78431 0.27986 0.26162 + 34 H(1) 0.00018 0.78362 0.27961 0.26139 + 35 H(1) 0.00004 0.19868 0.07090 0.06627 + 36 H(1) 0.00016 0.71336 0.25454 0.23795 + 37 C(13) 0.00064 0.71734 0.25597 0.23928 + 38 H(1) -0.00009 -0.41901 -0.14951 -0.13977 + 39 H(1) -0.00026 -1.17353 -0.41874 -0.39145 + 40 H(1) -0.00008 -0.36346 -0.12969 -0.12124 + 41 H(1) -0.00018 -0.81224 -0.28983 -0.27093 + 42 H(1) 0.00001 0.06563 0.02342 0.02189 + 43 H(1) -0.00000 -0.00292 -0.00104 -0.00097 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.113254 0.058600 0.054654 + 2 Atom 0.043715 -0.009056 -0.034659 + 3 Atom -0.025035 0.017294 0.007741 + 4 Atom 0.049224 -0.036686 -0.012538 + 5 Atom -0.022929 0.015935 0.006993 + 6 Atom 0.050407 -0.053046 0.002639 + 7 Atom -0.001188 -0.005216 0.006404 + 8 Atom -0.001151 -0.000718 0.001869 + 9 Atom 0.000327 -0.000323 -0.000004 + 10 Atom -0.000209 0.000042 0.000167 + 11 Atom -0.000256 0.000338 -0.000083 + 12 Atom -0.000259 0.000007 0.000253 + 13 Atom -0.000794 0.002094 -0.001300 + 14 Atom -0.000910 0.009108 -0.008198 + 15 Atom -0.066734 0.035595 0.031139 + 16 Atom -0.063910 0.015173 0.048737 + 17 Atom -0.412556 0.551458 -0.138902 + 18 Atom -0.067621 0.055510 0.012112 + 19 Atom -0.000125 0.000766 -0.000641 + 20 Atom -0.005077 0.003820 0.001257 + 21 Atom 0.001441 0.001133 -0.002574 + 22 Atom -0.002596 0.002523 0.000073 + 23 Atom 0.007474 0.000411 -0.007885 + 24 Atom 0.010222 -0.005515 -0.004707 + 25 Atom 0.004579 -0.001573 -0.003006 + 26 Atom 0.004945 -0.002783 -0.002161 + 27 Atom 0.005581 -0.002667 -0.002914 + 28 Atom 0.011067 -0.007915 -0.003151 + 29 Atom 0.109539 -0.051393 -0.058146 + 30 Atom 0.004611 -0.001925 -0.002686 + 31 Atom -0.000908 0.000673 0.000235 + 32 Atom -0.000381 0.000387 -0.000006 + 33 Atom 0.000296 0.000440 -0.000735 + 34 Atom 0.001784 -0.000654 -0.001130 + 35 Atom 0.001537 -0.000776 -0.000761 + 36 Atom 0.001878 -0.001273 -0.000605 + 37 Atom 0.000770 -0.004514 0.003744 + 38 Atom 0.008090 -0.001951 -0.006139 + 39 Atom 0.002337 -0.004581 0.002244 + 40 Atom 0.001030 -0.000204 -0.000826 + 41 Atom 0.000931 0.000700 -0.001631 + 42 Atom -0.004551 -0.006612 0.011163 + 43 Atom 0.000244 -0.001770 0.001525 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.059673 0.058523 0.021470 + 2 Atom -0.008813 -0.013171 -0.055024 + 3 Atom 0.007971 0.002149 0.030532 + 4 Atom -0.022092 -0.019392 -0.078004 + 5 Atom 0.006666 0.010498 0.033538 + 6 Atom -0.019485 -0.010201 -0.056325 + 7 Atom 0.001795 -0.008895 0.003725 + 8 Atom 0.000870 -0.002586 0.001179 + 9 Atom -0.000620 -0.000660 -0.000498 + 10 Atom 0.000200 -0.000772 0.000373 + 11 Atom -0.000473 0.000318 0.000321 + 12 Atom -0.000889 -0.000735 -0.000037 + 13 Atom -0.002776 0.001266 0.000926 + 14 Atom -0.010785 0.002766 0.002878 + 15 Atom -0.010673 0.004234 0.016698 + 16 Atom 0.008943 -0.152653 -0.231271 + 17 Atom 0.849905 0.676598 -1.374578 + 18 Atom 0.029308 -0.026538 -0.089937 + 19 Atom -0.004204 0.007796 -0.016589 + 20 Atom -0.000231 -0.000366 -0.003487 + 21 Atom 0.001957 0.000937 -0.007232 + 22 Atom 0.002706 -0.002411 -0.002175 + 23 Atom 0.009417 -0.003434 -0.013612 + 24 Atom 0.010451 -0.001550 -0.008287 + 25 Atom 0.003152 -0.000641 0.000161 + 26 Atom 0.001959 0.001320 -0.002750 + 27 Atom 0.001208 0.002679 0.000913 + 28 Atom -0.001473 0.010823 -0.007015 + 29 Atom 0.036570 0.016285 0.011264 + 30 Atom -0.004084 0.005140 -0.004122 + 31 Atom -0.000975 0.000875 -0.001948 + 32 Atom 0.000363 -0.000157 -0.001154 + 33 Atom 0.001927 -0.001084 -0.001323 + 34 Atom 0.001796 -0.000885 -0.000703 + 35 Atom 0.000418 0.000167 -0.000269 + 36 Atom -0.000300 0.001674 -0.000359 + 37 Atom -0.002096 0.005976 -0.005740 + 38 Atom -0.009450 0.003455 -0.002878 + 39 Atom -0.002179 0.006677 -0.002154 + 40 Atom -0.002569 0.002082 -0.001877 + 41 Atom -0.004777 0.004639 -0.005335 + 42 Atom -0.001152 0.006558 -0.004335 + 43 Atom -0.000893 0.002947 -0.001437 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.1446 -19.406 -6.925 -6.473 0.9362 -0.2487 -0.2482 + 1 C(13) Bbb 0.0351 4.710 1.680 1.571 0.0097 -0.6877 0.7259 + Bcc 0.1095 14.697 5.244 4.902 0.3512 0.6820 0.6415 + + Baa -0.0804 -10.784 -3.848 -3.597 0.1263 0.6158 0.7777 + 2 C(13) Bbb 0.0345 4.628 1.651 1.544 -0.1120 0.7879 -0.6056 + Bcc 0.0459 6.155 2.196 2.053 0.9857 0.0106 -0.1685 + + Baa -0.0272 -3.656 -1.305 -1.219 0.9238 -0.3147 0.2179 + 3 C(13) Bbb -0.0170 -2.279 -0.813 -0.760 -0.3675 -0.5695 0.7353 + Bcc 0.0442 5.935 2.118 1.980 0.1073 0.7593 0.6418 + + Baa -0.1090 -14.627 -5.219 -4.879 0.1826 0.7462 0.6401 + 4 C(13) Bbb 0.0541 7.262 2.591 2.422 -0.5056 0.6297 -0.5898 + Bcc 0.0549 7.366 2.628 2.457 0.8432 0.2159 -0.4923 + + Baa -0.0274 -3.671 -1.310 -1.224 0.8106 0.2755 -0.5168 + 5 C(13) Bbb -0.0200 -2.680 -0.956 -0.894 -0.5611 0.6182 -0.5505 + Bcc 0.0473 6.351 2.266 2.119 0.1678 0.7361 0.6557 + + Baa -0.0914 -12.269 -4.378 -4.092 0.1529 0.8405 0.5198 + 6 C(13) Bbb 0.0375 5.028 1.794 1.677 -0.0960 -0.5109 0.8543 + Bcc 0.0540 7.240 2.584 2.415 0.9836 -0.1805 0.0026 + + Baa -0.0099 -5.274 -1.882 -1.759 -0.6193 0.6211 -0.4802 + 7 H(1) Bbb -0.0027 -1.417 -0.506 -0.473 0.5808 0.7740 0.2520 + Bcc 0.0125 6.692 2.388 2.232 -0.5283 0.1228 0.8401 + + Baa -0.0033 -1.781 -0.635 -0.594 0.7477 -0.4628 0.4762 + 8 H(1) Bbb -0.0001 -0.057 -0.020 -0.019 0.4760 0.8735 0.1017 + Bcc 0.0034 1.837 0.656 0.613 -0.4630 0.1507 0.8734 + + Baa -0.0012 -0.162 -0.058 -0.054 0.5052 0.6638 0.5515 + 9 C(13) Bbb 0.0003 0.043 0.015 0.014 -0.2048 0.7130 -0.6706 + Bcc 0.0009 0.119 0.042 0.040 0.8383 -0.2259 -0.4962 + + Baa -0.0010 -0.516 -0.184 -0.172 0.7100 -0.3638 0.6030 + 10 H(1) Bbb 0.0002 0.081 0.029 0.027 0.4355 0.8997 0.0299 + Bcc 0.0008 0.435 0.155 0.145 -0.5534 0.2414 0.7972 + + Baa -0.0008 -0.420 -0.150 -0.140 0.7179 0.4520 -0.5294 + 11 H(1) Bbb 0.0002 0.085 0.030 0.028 0.5732 0.0476 0.8180 + Bcc 0.0006 0.336 0.120 0.112 -0.3950 0.8907 0.2249 + + Baa -0.0013 -0.674 -0.241 -0.225 0.7531 0.5381 0.3785 + 12 H(1) Bbb 0.0002 0.099 0.035 0.033 0.1020 -0.6638 0.7409 + Bcc 0.0011 0.576 0.205 0.192 0.6499 -0.5194 -0.5548 + + Baa -0.0036 -1.900 -0.678 -0.634 0.6974 0.4355 -0.5692 + 13 H(1) Bbb -0.0002 -0.118 -0.042 -0.039 0.5010 0.2717 0.8217 + Bcc 0.0038 2.018 0.720 0.673 -0.5126 0.8582 0.0287 + + Baa -0.0119 -6.348 -2.265 -2.117 -0.5657 -0.3900 0.7265 + 14 H(1) Bbb -0.0041 -2.204 -0.786 -0.735 0.6300 0.3641 0.6860 + Bcc 0.0160 8.551 3.051 2.852 -0.5321 0.8458 0.0397 + + Baa -0.0682 -7.331 -2.616 -2.445 0.9919 0.1118 -0.0611 + 15 I(127) Bbb 0.0177 1.907 0.681 0.636 0.1189 -0.6395 0.7596 + Bcc 0.0505 5.423 1.935 1.809 -0.0459 0.7606 0.6475 + + Baa -0.2570 -34.468 -12.299 -11.497 0.5020 0.5504 0.6671 + 16 Br(79) Bbb -0.0467 -6.266 -2.236 -2.090 0.8037 -0.5819 -0.1246 + Bcc 0.3037 40.734 14.535 13.587 -0.3196 -0.5987 0.7345 + + Baa -1.9468 92.982 33.178 31.015 -0.5711 0.5363 0.6215 + 17 Ni(61) Bbb 0.2850 -13.610 -4.856 -4.540 0.8073 0.2297 0.5437 + Bcc 1.6618 -79.372 -28.322 -26.476 0.1488 0.8122 -0.5641 + + Baa -0.0758 -2.922 -1.043 -0.975 0.9697 -0.0530 0.2386 + 18 N(14) Bbb -0.0583 -2.248 -0.802 -0.750 -0.1513 0.6366 0.7562 + Bcc 0.1340 5.170 1.845 1.724 0.1920 0.7694 -0.6093 + + Baa -0.0170 -2.287 -0.816 -0.763 -0.1804 0.6473 0.7406 + 19 C(13) Bbb -0.0032 -0.424 -0.151 -0.141 0.9046 0.4049 -0.1335 + Bcc 0.0202 2.710 0.967 0.904 0.3863 -0.6458 0.6586 + + Baa -0.0051 -0.688 -0.245 -0.229 0.9941 0.0608 0.0902 + 20 C(13) Bbb -0.0011 -0.152 -0.054 -0.051 -0.1088 0.5691 0.8150 + Bcc 0.0063 0.839 0.299 0.280 0.0018 0.8200 -0.5724 + + Baa -0.0086 -1.149 -0.410 -0.383 -0.1914 0.6113 0.7679 + 21 C(13) Bbb 0.0016 0.220 0.078 0.073 0.9644 -0.0282 0.2629 + Bcc 0.0069 0.929 0.332 0.310 0.1824 0.7909 -0.5841 + + Baa -0.0043 -0.579 -0.207 -0.193 0.8964 -0.2351 0.3759 + 22 C(13) Bbb -0.0011 -0.144 -0.051 -0.048 -0.1701 0.6005 0.7813 + Bcc 0.0054 0.723 0.258 0.241 0.4094 0.7643 -0.4982 + + Baa -0.0183 -2.459 -0.877 -0.820 -0.1249 0.6235 0.7718 + 23 C(13) Bbb -0.0005 -0.065 -0.023 -0.022 0.7467 -0.4532 0.4869 + Bcc 0.0188 2.524 0.900 0.842 0.6533 0.6371 -0.4090 + + Baa -0.0153 -2.059 -0.735 -0.687 -0.2831 0.7761 0.5634 + 24 C(13) Bbb -0.0014 -0.188 -0.067 -0.063 0.4665 -0.4018 0.7880 + Bcc 0.0167 2.247 0.802 0.749 0.8380 0.4859 -0.2483 + + Baa -0.0034 -0.452 -0.161 -0.151 0.2905 -0.5775 0.7630 + 25 C(13) Bbb -0.0026 -0.344 -0.123 -0.115 -0.2598 0.7198 0.6437 + Bcc 0.0059 0.797 0.284 0.266 0.9209 0.3852 -0.0591 + + Baa -0.0058 -0.772 -0.275 -0.258 -0.2140 0.7360 0.6423 + 26 C(13) Bbb 0.0003 0.037 0.013 0.012 0.0565 -0.6471 0.7603 + Bcc 0.0055 0.735 0.262 0.245 0.9752 0.1990 0.0969 + + Baa -0.0040 -0.531 -0.189 -0.177 -0.1901 -0.4426 0.8763 + 27 C(13) Bbb -0.0026 -0.351 -0.125 -0.117 -0.2579 0.8838 0.3904 + Bcc 0.0066 0.882 0.315 0.294 0.9473 0.1517 0.2822 + + Baa -0.0143 -1.915 -0.683 -0.639 -0.2497 0.6908 0.6786 + 28 C(13) Bbb -0.0035 -0.470 -0.168 -0.157 0.4706 0.6990 -0.5384 + Bcc 0.0178 2.386 0.851 0.796 0.8463 -0.1849 0.4996 + + Baa -0.0672 -2.592 -0.925 -0.865 0.0763 -0.6896 0.7202 + 29 N(14) Bbb -0.0521 -2.011 -0.718 -0.671 -0.2255 0.6916 0.6861 + Bcc 0.1193 4.603 1.642 1.535 0.9712 0.2148 0.1027 + + Baa -0.0066 -0.888 -0.317 -0.296 -0.1634 0.5668 0.8075 + 30 C(13) Bbb -0.0033 -0.439 -0.157 -0.146 0.6063 0.7034 -0.3710 + Bcc 0.0099 1.327 0.474 0.443 0.7782 -0.4290 0.4586 + + Baa -0.0015 -0.804 -0.287 -0.268 -0.0190 0.6615 0.7497 + 31 H(1) Bbb -0.0014 -0.727 -0.259 -0.242 0.9446 0.2577 -0.2034 + Bcc 0.0029 1.530 0.546 0.510 -0.3277 0.7043 -0.6297 + + Baa -0.0010 -0.535 -0.191 -0.179 -0.1993 0.6563 0.7277 + 32 H(1) Bbb -0.0004 -0.233 -0.083 -0.078 0.9585 -0.0241 0.2842 + Bcc 0.0014 0.768 0.274 0.256 0.2040 0.7542 -0.6242 + + Baa -0.0017 -0.886 -0.316 -0.295 -0.3965 0.7215 0.5676 + 33 H(1) Bbb -0.0014 -0.748 -0.267 -0.250 0.6734 -0.1917 0.7140 + Bcc 0.0031 1.634 0.583 0.545 0.6240 0.6653 -0.4099 + + Baa -0.0017 -0.926 -0.330 -0.309 -0.2772 0.8031 0.5275 + 34 H(1) Bbb -0.0013 -0.692 -0.247 -0.231 0.4514 -0.3758 0.8093 + Bcc 0.0030 1.618 0.577 0.540 0.8482 0.4625 -0.2584 + + Baa -0.0011 -0.589 -0.210 -0.197 -0.1583 0.7384 0.6555 + 35 H(1) Bbb -0.0005 -0.273 -0.097 -0.091 0.0720 -0.6534 0.7535 + Bcc 0.0016 0.862 0.308 0.288 0.9848 0.1665 0.0503 + + Baa -0.0016 -0.842 -0.301 -0.281 -0.3151 0.5762 0.7541 + 36 H(1) Bbb -0.0012 -0.634 -0.226 -0.211 0.3398 0.8104 -0.4772 + Bcc 0.0028 1.476 0.527 0.492 0.8862 -0.1059 0.4511 + + Baa -0.0076 -1.018 -0.363 -0.340 -0.1515 0.8473 0.5091 + 37 C(13) Bbb -0.0031 -0.414 -0.148 -0.138 0.8302 0.3886 -0.3997 + Bcc 0.0107 1.433 0.511 0.478 0.5365 -0.3621 0.7623 + + Baa -0.0081 -4.313 -1.539 -1.439 0.3321 0.7684 0.5471 + 38 H(1) Bbb -0.0066 -3.540 -1.263 -1.181 -0.4389 -0.3875 0.8107 + Bcc 0.0147 7.853 2.802 2.619 0.8349 -0.5093 0.2086 + + Baa -0.0052 -2.797 -0.998 -0.933 0.1552 0.9775 0.1429 + 39 H(1) Bbb -0.0044 -2.340 -0.835 -0.781 -0.7034 0.0078 0.7108 + Bcc 0.0096 5.137 1.833 1.714 0.6937 -0.2108 0.6887 + + Baa -0.0024 -1.295 -0.462 -0.432 0.1218 0.7188 0.6845 + 40 H(1) Bbb -0.0021 -1.117 -0.399 -0.373 0.7156 0.4142 -0.5624 + Bcc 0.0045 2.412 0.860 0.804 0.6878 -0.5583 0.4639 + + Baa -0.0061 -3.230 -1.152 -1.077 -0.1999 0.5164 0.8327 + 41 H(1) Bbb -0.0039 -2.056 -0.734 -0.686 0.7784 0.5998 -0.1852 + Bcc 0.0099 5.285 1.886 1.763 -0.5951 0.6112 -0.5219 + + Baa -0.0077 -4.131 -1.474 -1.378 -0.3398 0.8842 0.3206 + 42 H(1) Bbb -0.0067 -3.599 -1.284 -1.200 0.8808 0.4187 -0.2212 + Bcc 0.0145 7.729 2.758 2.578 0.3298 -0.2073 0.9210 + + Baa -0.0024 -1.273 -0.454 -0.425 -0.3526 0.7606 0.5451 + 43 H(1) Bbb -0.0020 -1.054 -0.376 -0.352 0.7193 0.5929 -0.3621 + Bcc 0.0044 2.327 0.830 0.776 0.5986 -0.2644 0.7561 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Nov 9 17:28:30 2023, MaxMem= 4718592000 cpu: 33.3 elap: 1.2 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral second derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 2nd derivatives to the Hessian. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24497 LenP2D= 63928. + LDataN: DoStor=T MaxTD1= 9 Len= 602 + Leave Link 701 at Thu Nov 9 17:28:32 2023, MaxMem= 4718592000 cpu: 92.7 elap: 2.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Nov 9 17:28:32 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Thu Nov 9 17:31:46 2023, MaxMem= 4718592000 cpu: 6886.3 elap: 193.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 3.24289404D+00 1.61299407D+00-1.69071452D+00 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.006114933 -0.000687444 0.001415056 + 2 6 -0.000038128 -0.000039210 -0.000039400 + 3 6 -0.000043760 0.000008296 0.000024326 + 4 6 0.000054010 -0.000003321 -0.000010851 + 5 6 -0.000013452 -0.000016354 -0.000023704 + 6 6 -0.000032379 -0.000019347 0.000014363 + 7 1 0.000005124 -0.000010070 0.000013844 + 8 1 0.000011337 -0.000013297 0.000003954 + 9 6 -0.000042178 -0.000026350 0.000046314 + 10 1 0.000005516 0.000028172 -0.000001120 + 11 1 0.000012120 0.000007990 -0.000034535 + 12 1 0.000009681 0.000001102 -0.000006107 + 13 1 0.000008522 0.000000202 0.000009634 + 14 1 0.000002421 -0.000022559 0.000008998 + 15 53 0.005419078 -0.001616500 0.001021027 + 16 35 0.000008654 0.000002658 0.000024439 + 17 28 0.000734637 0.002440143 -0.002470624 + 18 7 0.000035523 0.000113973 0.000019551 + 19 6 -0.000089670 0.000025022 0.000013981 + 20 6 0.000059752 -0.000037599 0.000027162 + 21 6 -0.000039476 -0.000021770 -0.000037499 + 22 6 -0.000022130 0.000007945 0.000039013 + 23 6 0.000003225 -0.000104154 -0.000070812 + 24 6 0.000082014 -0.000037737 0.000008952 + 25 6 -0.000021008 0.000022072 -0.000021490 + 26 6 0.000006344 0.000025136 0.000050390 + 27 6 0.000012487 -0.000035774 -0.000015070 + 28 6 -0.000088418 0.000041840 0.000020764 + 29 7 0.000070210 -0.000053473 0.000014089 + 30 6 0.000002979 -0.000039703 -0.000076936 + 31 1 -0.000012394 0.000010968 -0.000004910 + 32 1 -0.000007119 -0.000004754 0.000013817 + 33 1 0.000005486 0.000025700 0.000010934 + 34 1 -0.000013271 -0.000006428 0.000007861 + 35 1 -0.000002229 0.000008869 0.000006135 + 36 1 0.000016350 0.000010341 -0.000002485 + 37 6 0.000030325 0.000039706 -0.000057470 + 38 1 0.000003711 0.000013520 0.000007216 + 39 1 0.000007301 0.000009532 0.000029224 + 40 1 0.000015915 -0.000001318 0.000000980 + 41 1 -0.000013602 -0.000021847 0.000025473 + 42 1 -0.000036289 -0.000015017 -0.000003209 + 43 1 0.000007712 -0.000009162 -0.000001274 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006114933 RMS 0.000814654 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Leave Link 716 at Thu Nov 9 17:31:46 2023, MaxMem= 4718592000 cpu: 10.5 elap: 0.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Red2BG is reusing G-inverse. + Internal Forces: Max 0.004273799 RMS 0.000351989 + Search for a saddle point. + Step number 1 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- -0.00427 0.00017 0.00056 0.00117 0.00346 + Eigenvalues --- 0.00382 0.00775 0.00934 0.01147 0.01251 + Eigenvalues --- 0.01513 0.01538 0.01573 0.01635 0.01727 + Eigenvalues --- 0.01812 0.01870 0.01977 0.02056 0.02086 + Eigenvalues --- 0.02205 0.02267 0.02314 0.02341 0.02353 + Eigenvalues --- 0.02370 0.02423 0.02447 0.02529 0.02572 + Eigenvalues --- 0.02754 0.02888 0.02914 0.02980 0.03747 + Eigenvalues --- 0.04220 0.04601 0.05066 0.05244 0.05270 + Eigenvalues --- 0.05459 0.05561 0.05604 0.05655 0.05914 + Eigenvalues --- 0.07687 0.07765 0.10485 0.10655 0.10944 + Eigenvalues --- 0.11091 0.11347 0.11416 0.11531 0.11782 + Eigenvalues --- 0.11903 0.11920 0.12069 0.12263 0.12304 + Eigenvalues --- 0.12388 0.13104 0.13634 0.13793 0.14080 + Eigenvalues --- 0.14127 0.14246 0.14840 0.15292 0.16031 + Eigenvalues --- 0.17565 0.17684 0.19005 0.19252 0.19272 + Eigenvalues --- 0.19442 0.19748 0.20004 0.20258 0.21406 + Eigenvalues --- 0.24577 0.25181 0.29736 0.30454 0.31442 + Eigenvalues --- 0.32855 0.32958 0.33570 0.33824 0.33899 + Eigenvalues --- 0.34338 0.34425 0.34673 0.34895 0.35076 + Eigenvalues --- 0.35146 0.35306 0.35762 0.35857 0.36092 + Eigenvalues --- 0.36316 0.36516 0.36584 0.36623 0.36900 + Eigenvalues --- 0.36990 0.37147 0.37901 0.40419 0.41482 + Eigenvalues --- 0.42596 0.45445 0.46189 0.46798 0.46904 + Eigenvalues --- 0.47278 0.49149 0.50038 0.51623 0.52402 + Eigenvalues --- 0.52628 0.57290 0.57579 + Eigenvectors required to have negative eigenvalues: + R3 D5 D6 D11 A27 + 1 0.42289 0.31058 0.27701 -0.25530 0.23398 + D12 D15 D14 D51 R17 + 1 -0.23343 -0.19689 -0.19598 0.17979 -0.17738 + RFO step: Lambda0=6.297231094D-04 Lambda=-6.63879783D-04. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.244 + Iteration 1 RMS(Cart)= 0.02662760 RMS(Int)= 0.00013751 + Iteration 2 RMS(Cart)= 0.00028765 RMS(Int)= 0.00002775 + Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002775 + ITry= 1 IFail=0 DXMaxC= 1.35D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66306 0.00004 0.00000 0.00018 0.00019 2.66325 + R2 2.66061 0.00008 0.00000 -0.00002 0.00000 2.66061 + R3 4.37253 0.00427 0.00000 -0.01186 -0.01187 4.36065 + R4 3.84224 0.00266 0.00000 0.01312 0.01310 3.85534 + R5 2.62050 0.00001 0.00000 -0.00059 -0.00059 2.61992 + R6 2.06292 0.00000 0.00000 -0.00003 -0.00003 2.06290 + R7 2.65544 -0.00005 0.00000 0.00064 0.00062 2.65607 + R8 2.06818 -0.00001 0.00000 -0.00002 -0.00002 2.06816 + R9 2.64470 -0.00004 0.00000 -0.00020 -0.00022 2.64448 + R10 2.83299 0.00002 0.00000 -0.00018 -0.00018 2.83281 + R11 2.63009 -0.00000 0.00000 0.00033 0.00033 2.63042 + R12 2.06787 -0.00001 0.00000 0.00001 0.00001 2.06787 + R13 2.06462 0.00001 0.00000 0.00000 0.00000 2.06462 + R14 2.07786 -0.00003 0.00000 -0.00005 -0.00005 2.07781 + R15 2.07953 -0.00004 0.00000 -0.00001 -0.00001 2.07952 + R16 2.08688 0.00000 0.00000 0.00009 0.00009 2.08698 + R17 4.96508 0.00182 0.00000 0.02646 0.02649 4.99157 + R18 4.53380 -0.00001 0.00000 -0.00404 -0.00404 4.52977 + R19 3.89108 0.00001 0.00000 -0.00083 -0.00081 3.89027 + R20 3.96028 -0.00001 0.00000 0.00408 0.00410 3.96438 + R21 2.53448 -0.00005 0.00000 0.00003 0.00003 2.53450 + R22 2.54167 -0.00006 0.00000 0.00016 0.00015 2.54182 + R23 2.64848 -0.00002 0.00000 -0.00001 -0.00001 2.64847 + R24 2.81649 0.00004 0.00000 0.00029 0.00029 2.81678 + R25 2.62041 0.00003 0.00000 -0.00000 -0.00000 2.62041 + R26 2.06187 -0.00001 0.00000 0.00002 0.00002 2.06188 + R27 2.62724 -0.00003 0.00000 0.00006 0.00006 2.62730 + R28 2.06404 0.00001 0.00000 0.00001 0.00001 2.06405 + R29 2.63427 0.00004 0.00000 0.00004 0.00004 2.63431 + R30 2.05779 0.00000 0.00000 -0.00000 -0.00000 2.05779 + R31 2.80102 -0.00007 0.00000 0.00019 0.00015 2.80117 + R32 2.63600 0.00002 0.00000 0.00008 0.00008 2.63608 + R33 2.53457 -0.00001 0.00000 0.00012 0.00011 2.53468 + R34 2.62638 -0.00005 0.00000 -0.00005 -0.00005 2.62633 + R35 2.05807 0.00000 0.00000 -0.00001 -0.00001 2.05807 + R36 2.62184 0.00002 0.00000 -0.00005 -0.00005 2.62179 + R37 2.06409 0.00000 0.00000 0.00002 0.00002 2.06411 + R38 2.64667 -0.00002 0.00000 0.00016 0.00016 2.64683 + R39 2.06213 -0.00001 0.00000 0.00000 0.00000 2.06213 + R40 2.53055 0.00005 0.00000 0.00022 0.00022 2.53077 + R41 2.81805 0.00003 0.00000 -0.00005 -0.00005 2.81800 + R42 2.08136 -0.00001 0.00000 -0.00010 -0.00010 2.08126 + R43 2.07926 0.00001 0.00000 0.00003 0.00003 2.07928 + R44 2.07430 0.00001 0.00000 0.00012 0.00012 2.07441 + R45 2.07979 0.00003 0.00000 0.00003 0.00003 2.07982 + R46 2.08044 -0.00004 0.00000 -0.00013 -0.00013 2.08031 + R47 2.07478 -0.00000 0.00000 0.00003 0.00003 2.07481 + A1 2.06505 -0.00019 0.00000 0.00181 0.00174 2.06679 + A2 2.05661 0.00023 0.00000 0.00124 0.00112 2.05774 + A3 2.02509 0.00024 0.00000 -0.00228 -0.00232 2.02277 + A4 1.98231 0.00015 0.00000 0.00359 0.00373 1.98604 + A5 1.89842 0.00016 0.00000 -0.01300 -0.01304 1.88538 + A6 2.09562 0.00011 0.00000 -0.00126 -0.00123 2.09439 + A7 2.09296 -0.00005 0.00000 -0.00009 -0.00011 2.09285 + A8 2.09386 -0.00006 0.00000 0.00127 0.00125 2.09511 + A9 2.12476 -0.00000 0.00000 -0.00006 -0.00006 2.12470 + A10 2.07646 -0.00000 0.00000 0.00017 0.00017 2.07663 + A11 2.08195 0.00001 0.00000 -0.00011 -0.00011 2.08184 + A12 2.05076 -0.00002 0.00000 0.00046 0.00045 2.05121 + A13 2.11238 -0.00001 0.00000 -0.00052 -0.00052 2.11186 + A14 2.12004 0.00003 0.00000 0.00006 0.00006 2.12010 + A15 2.12154 -0.00000 0.00000 0.00015 0.00015 2.12169 + A16 2.08394 0.00000 0.00000 -0.00015 -0.00015 2.08379 + A17 2.07769 -0.00000 0.00000 0.00001 0.00001 2.07769 + A18 2.09733 0.00010 0.00000 -0.00162 -0.00158 2.09575 + A19 2.08968 -0.00004 0.00000 0.00023 0.00021 2.08990 + A20 2.09594 -0.00006 0.00000 0.00134 0.00132 2.09726 + A21 1.94841 0.00001 0.00000 0.00017 0.00017 1.94857 + A22 1.95022 0.00000 0.00000 0.00023 0.00023 1.95045 + A23 1.93472 -0.00002 0.00000 -0.00069 -0.00069 1.93403 + A24 1.88577 0.00001 0.00000 0.00017 0.00017 1.88594 + A25 1.87190 -0.00000 0.00000 0.00009 0.00009 1.87199 + A26 1.86907 0.00000 0.00000 0.00003 0.00003 1.86911 + A27 2.64274 0.00025 0.00000 -0.02231 -0.02228 2.62046 + A28 1.73072 -0.00019 0.00000 0.00220 0.00215 1.73287 + A29 1.55927 -0.00031 0.00000 0.00116 0.00124 1.56050 + A30 1.82883 -0.00036 0.00000 -0.00325 -0.00319 1.82564 + A31 1.87404 -0.00006 0.00000 -0.01266 -0.01270 1.86134 + A32 2.56530 0.00031 0.00000 -0.00591 -0.00603 2.55927 + A33 1.88863 -0.00002 0.00000 0.01817 0.01814 1.90677 + A34 1.80396 0.00011 0.00000 0.01121 0.01123 1.81519 + A35 1.38684 0.00002 0.00000 -0.00057 -0.00062 1.38622 + A36 2.20500 0.00001 0.00000 -0.00051 -0.00053 2.20447 + A37 1.97280 -0.00004 0.00000 0.00061 0.00065 1.97345 + A38 2.10496 0.00003 0.00000 -0.00011 -0.00012 2.10484 + A39 2.09816 0.00001 0.00000 0.00013 0.00013 2.09829 + A40 2.07322 -0.00004 0.00000 0.00008 0.00008 2.07330 + A41 2.11171 0.00003 0.00000 -0.00022 -0.00022 2.11149 + A42 2.09028 -0.00003 0.00000 -0.00012 -0.00012 2.09016 + A43 2.08029 0.00003 0.00000 0.00012 0.00013 2.08041 + A44 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11258 + A45 2.07773 0.00002 0.00000 -0.00000 -0.00001 2.07772 + A46 2.10479 -0.00000 0.00000 0.00002 0.00003 2.10482 + A47 2.10025 -0.00001 0.00000 -0.00004 -0.00004 2.10021 + A48 2.07173 -0.00001 0.00000 0.00009 0.00009 2.07182 + A49 2.10149 -0.00002 0.00000 -0.00021 -0.00021 2.10127 + A50 2.10964 0.00003 0.00000 0.00012 0.00012 2.10976 + A51 2.12035 -0.00002 0.00000 -0.00016 -0.00015 2.12020 + A52 2.02585 0.00003 0.00000 0.00001 -0.00000 2.02585 + A53 2.13482 -0.00001 0.00000 0.00011 0.00012 2.13494 + A54 2.14255 -0.00008 0.00000 -0.00058 -0.00057 2.14197 + A55 2.01728 0.00005 0.00000 0.00013 0.00011 2.01739 + A56 2.12186 0.00003 0.00000 0.00042 0.00043 2.12230 + A57 2.06912 0.00001 0.00000 0.00007 0.00007 2.06919 + A58 2.11244 0.00001 0.00000 0.00006 0.00006 2.11250 + A59 2.10162 -0.00001 0.00000 -0.00013 -0.00013 2.10149 + A60 2.07887 -0.00001 0.00000 -0.00023 -0.00023 2.07864 + A61 2.09968 -0.00000 0.00000 0.00009 0.00009 2.09977 + A62 2.10450 0.00001 0.00000 0.00014 0.00014 2.10463 + A63 2.08834 0.00000 0.00000 0.00013 0.00013 2.08847 + A64 2.11239 0.00001 0.00000 0.00001 0.00001 2.11240 + A65 2.08245 -0.00001 0.00000 -0.00014 -0.00014 2.08231 + A66 2.09943 0.00002 0.00000 0.00029 0.00030 2.09973 + A67 2.11672 -0.00004 0.00000 -0.00069 -0.00069 2.11602 + A68 2.06704 0.00002 0.00000 0.00040 0.00039 2.06743 + A69 1.94586 -0.00006 0.00000 -0.00066 -0.00063 1.94523 + A70 2.20887 0.00011 0.00000 0.00127 0.00124 2.21011 + A71 2.10683 -0.00005 0.00000 -0.00063 -0.00064 2.10619 + A72 1.91974 0.00001 0.00000 0.00085 0.00085 1.92059 + A73 1.93085 -0.00001 0.00000 -0.00006 -0.00006 1.93079 + A74 1.93127 0.00001 0.00000 -0.00048 -0.00048 1.93080 + A75 1.86446 0.00002 0.00000 0.00059 0.00059 1.86505 + A76 1.92049 -0.00001 0.00000 -0.00021 -0.00021 1.92028 + A77 1.89578 -0.00002 0.00000 -0.00068 -0.00068 1.89510 + A78 1.92245 -0.00004 0.00000 -0.00030 -0.00030 1.92215 + A79 1.92362 0.00002 0.00000 0.00064 0.00064 1.92426 + A80 1.93540 0.00002 0.00000 -0.00012 -0.00012 1.93528 + A81 1.87246 0.00001 0.00000 -0.00084 -0.00084 1.87163 + A82 1.88475 -0.00000 0.00000 0.00020 0.00020 1.88495 + A83 1.92375 -0.00001 0.00000 0.00038 0.00038 1.92413 + D1 -0.14736 0.00000 0.00000 -0.00392 -0.00390 -0.15127 + D2 3.03587 0.00001 0.00000 -0.00162 -0.00160 3.03428 + D3 -2.64274 -0.00037 0.00000 -0.01579 -0.01586 -2.65860 + D4 0.54050 -0.00037 0.00000 -0.01350 -0.01356 0.52694 + D5 2.15759 0.00033 0.00000 -0.02547 -0.02547 2.13212 + D6 -0.94235 0.00033 0.00000 -0.02317 -0.02317 -0.96553 + D7 0.15373 -0.00000 0.00000 0.00316 0.00316 0.15689 + D8 -3.01109 -0.00000 0.00000 0.00111 0.00111 -3.00998 + D9 2.67537 0.00039 0.00000 0.01375 0.01376 2.68912 + D10 -0.48946 0.00039 0.00000 0.01170 0.01171 -0.47775 + D11 -2.20605 -0.00035 0.00000 0.01919 0.01914 -2.18691 + D12 0.91232 -0.00035 0.00000 0.01713 0.01709 0.92941 + D13 3.00355 0.00007 0.00000 0.01474 0.01474 3.01829 + D14 0.15375 -0.00011 0.00000 0.02133 0.02132 0.17507 + D15 -1.22877 -0.00009 0.00000 0.02181 0.02182 -1.20695 + D16 -0.89988 0.00020 0.00000 0.00133 0.00142 -0.89846 + D17 2.53350 0.00002 0.00000 0.00792 0.00800 2.54150 + D18 1.15097 0.00004 0.00000 0.00840 0.00851 1.15948 + D19 0.04293 0.00000 0.00000 0.00174 0.00172 0.04465 + D20 -3.09287 0.00000 0.00000 0.00210 0.00210 -3.09077 + D21 -3.14033 -0.00000 0.00000 -0.00059 -0.00061 -3.14095 + D22 0.00706 0.00000 0.00000 -0.00023 -0.00024 0.00682 + D23 0.05656 0.00002 0.00000 0.00099 0.00099 0.05756 + D24 -3.07992 0.00002 0.00000 0.00196 0.00196 -3.07796 + D25 -3.09084 0.00001 0.00000 0.00063 0.00062 -3.09022 + D26 0.05586 0.00002 0.00000 0.00159 0.00159 0.05745 + D27 -0.05011 -0.00001 0.00000 -0.00173 -0.00172 -0.05183 + D28 3.08559 -0.00001 0.00000 -0.00065 -0.00065 3.08493 + D29 3.08635 -0.00001 0.00000 -0.00270 -0.00270 3.08366 + D30 -0.06114 -0.00001 0.00000 -0.00162 -0.00163 -0.06277 + D31 -2.75605 -0.00001 0.00000 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0.00349 -0.62061 + D120 -2.75919 -0.00001 0.00000 0.00266 0.00265 -2.75654 + Item Value Threshold Converged? + Maximum Force 0.004274 0.000450 NO + RMS Force 0.000352 0.000300 NO + Maximum Displacement 0.134822 0.001800 NO + RMS Displacement 0.026611 0.001200 NO + Predicted change in Energy=-5.754897D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Nov 9 17:31:46 2023, MaxMem= 4718592000 cpu: 12.8 elap: 0.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.286946 -1.305897 0.832730 + 2 6 0 -0.956390 -0.691403 1.909973 + 3 6 0 -2.309237 -0.921485 2.107392 + 4 6 0 -3.036797 -1.801619 1.287921 + 5 6 0 -2.331116 -2.498611 0.300738 + 6 6 0 -0.971541 -2.286914 0.090289 + 7 1 0 -0.418142 -0.002381 2.563588 + 8 1 0 -2.823077 -0.398408 2.919872 + 9 6 0 -4.515068 -1.976936 1.464430 + 10 1 0 -4.862769 -2.932984 1.047244 + 11 1 0 -4.806166 -1.941623 2.525076 + 12 1 0 -5.069865 -1.173302 0.948649 + 13 1 0 -2.856855 -3.231311 -0.319084 + 14 1 0 -0.436896 -2.864290 -0.667644 + 15 53 0 1.972269 -1.717699 1.058982 + 16 35 0 2.054574 0.305158 -2.378542 + 17 28 0 0.630188 -0.044512 -0.482571 + 18 7 0 0.456250 1.716370 0.569595 + 19 6 0 1.443184 2.358599 1.211723 + 20 6 0 1.157918 3.480904 2.001205 + 21 6 0 -0.147285 3.938418 2.100985 + 22 6 0 -1.144573 3.297534 1.374598 + 23 6 0 -0.802479 2.189491 0.600970 + 24 6 0 -1.771837 1.522503 -0.300546 + 25 6 0 -3.123848 1.863763 -0.339272 + 26 6 0 -3.933651 1.262560 -1.295460 + 27 6 0 -3.368947 0.364796 -2.189879 + 28 6 0 -2.008690 0.047045 -2.087271 + 29 7 0 -1.253268 0.609505 -1.135164 + 30 6 0 2.841770 1.868522 1.051727 + 31 1 0 1.972470 3.985547 2.523073 + 32 1 0 -0.385987 4.808056 2.717226 + 33 1 0 -2.166596 3.672954 1.392045 + 34 1 0 -3.540638 2.587200 0.360031 + 35 1 0 -4.996644 1.507695 -1.350516 + 36 1 0 -3.969104 -0.102536 -2.972309 + 37 6 0 -1.366700 -0.916968 -3.026564 + 38 1 0 3.011910 1.545309 0.012705 + 39 1 0 3.020916 0.991830 1.692039 + 40 1 0 3.559896 2.652947 1.323737 + 41 1 0 -1.314236 -1.915682 -2.567082 + 42 1 0 -0.334312 -0.604496 -3.246604 + 43 1 0 -1.944493 -1.001211 -3.956368 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.409330 0.000000 + 3 C 2.421198 1.386401 0.000000 + 4 C 2.831010 2.438775 1.405529 0.000000 + 5 C 2.425739 2.783076 2.398292 1.399398 0.000000 + 6 C 1.407935 2.420152 2.778945 2.436210 1.391959 + 7 H 2.170769 1.091638 2.151536 3.423731 3.874419 + 8 H 3.407589 2.142489 1.094424 2.162855 3.393043 + 9 C 4.327396 3.809894 2.528451 1.499059 2.529026 + 10 H 4.861233 4.585715 3.419147 2.161501 2.674925 + 11 H 4.867395 4.094163 2.729431 2.163520 3.373987 + 12 H 4.786160 4.251711 3.004524 2.154821 3.110784 + 13 H 3.411499 3.877060 3.394550 2.158440 1.094271 + 14 H 2.168455 3.411074 3.870527 3.422424 2.158599 + 15 I 2.307558 3.217843 4.479332 5.014998 4.438905 + 16 Br 4.288412 5.333892 6.377390 6.618423 5.854395 + 17 Ni 2.040157 2.942782 4.014624 4.434957 3.924983 + 18 N 3.123408 3.096698 4.119590 5.009353 5.060411 + 19 C 4.070076 3.943098 5.063777 6.114200 6.218337 + 20 C 5.134825 4.678330 5.604772 6.783027 7.128783 + 21 C 5.397297 4.703868 5.319091 6.477528 7.031739 + 22 C 4.713886 4.029102 4.437742 5.439612 6.013016 + 23 C 3.540795 3.168080 3.770650 4.625261 4.940159 + 24 C 3.389552 3.233068 3.472757 3.895271 4.104107 + 25 C 4.412294 4.035573 3.795703 4.011278 4.479770 + 26 C 4.942127 4.791332 4.357542 4.106993 4.388892 + 27 C 4.628834 4.872861 4.609126 4.110811 3.934383 + 28 C 3.649830 4.198881 4.315504 3.983275 3.505269 + 29 N 2.911211 3.324660 3.738071 3.855624 3.589423 + 30 C 4.462484 4.660024 5.952431 6.934210 6.811357 + 31 H 5.996800 5.552295 6.525701 7.753041 8.093450 + 32 H 6.398559 5.587582 6.074408 7.263436 7.937905 + 33 H 5.351156 4.558559 4.651982 5.544280 6.269468 + 34 H 5.095700 4.453077 4.108587 4.514041 5.227995 + 35 H 5.904584 5.638304 5.008013 4.664108 5.087452 + 36 H 5.429980 5.767139 5.406404 4.680346 4.374588 + 37 C 4.026323 4.958692 5.219760 4.710266 3.808232 + 38 H 4.436696 4.934564 6.227953 7.029578 6.707025 + 39 H 4.118242 4.324319 5.678365 6.683005 6.539353 + 40 H 5.541817 5.650238 6.916459 7.959949 7.892344 + 41 H 3.603593 4.655206 4.881512 4.223893 3.098103 + 42 H 4.139465 5.194692 5.715425 5.412803 4.489825 + 43 H 5.076982 5.957037 6.075243 5.416303 4.529308 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.412118 0.000000 + 8 H 3.873136 2.463227 0.000000 + 9 C 3.813258 4.678869 2.733660 0.000000 + 10 H 4.058920 5.535561 3.753819 1.099531 0.000000 + 11 H 4.555410 4.797592 2.543623 1.100434 1.780446 + 12 H 4.332802 5.061384 3.087756 1.104381 1.774567 + 13 H 2.147994 4.968210 4.303175 2.739353 2.445311 + 14 H 1.092552 4.316450 4.964343 4.686643 4.746990 + 15 I 3.150935 3.304576 5.310253 6.505162 6.942248 + 16 Br 4.687359 5.534759 7.235999 7.945853 8.370855 + 17 Ni 2.814617 3.221778 4.860751 5.830843 6.391884 + 18 N 4.277220 2.773927 4.555225 6.257415 7.080721 + 19 C 5.354372 3.296407 5.359090 7.373024 8.233647 + 20 C 6.438472 3.864390 5.633945 7.890432 8.848541 + 21 C 6.593713 3.977092 5.161250 7.380660 8.400138 + 22 C 5.732840 3.582016 4.343413 6.260059 7.263023 + 23 C 4.508612 2.967134 4.019620 5.646945 6.551707 + 24 C 3.912146 3.515825 3.894367 4.783987 5.587644 + 25 C 4.695218 4.385194 3.978681 4.465400 5.287254 + 26 C 4.826299 5.371325 4.664892 4.295273 4.894294 + 27 C 4.240081 5.606916 5.195191 4.489017 4.856524 + 28 C 3.356309 4.915565 5.092459 4.795103 5.181846 + 29 N 3.157586 3.840912 4.463576 4.907841 5.508234 + 30 C 5.721307 4.051299 6.381177 8.311494 9.078238 + 31 H 7.343665 4.649757 6.509515 8.874687 9.836902 + 32 H 7.588299 4.812997 5.752194 8.040828 9.096929 + 33 H 6.216330 4.235290 4.397864 6.118972 7.143294 + 34 H 5.516340 4.616446 3.997691 4.795888 5.717755 + 35 H 5.716331 6.209929 5.156921 4.505384 5.048446 + 36 H 4.810031 6.577653 6.009885 4.847278 4.996687 + 37 C 3.427488 5.743346 6.144106 5.586124 5.734347 + 38 H 5.528095 4.546164 6.802701 8.436179 9.117892 + 39 H 5.408833 3.684450 6.131280 8.102866 8.830199 + 40 H 6.815977 4.940929 7.252638 9.309170 10.110409 + 41 H 2.704972 5.548647 5.889430 5.148025 5.166270 + 42 H 3.790969 5.841909 6.652958 6.446406 6.660774 + 43 H 4.356042 6.770320 6.958301 6.078235 6.106080 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773409 0.000000 + 13 H 3.681353 3.277188 0.000000 + 14 H 5.489562 5.190013 2.472326 0.000000 + 15 I 6.938786 7.064007 5.245048 3.178048 0.000000 + 16 Br 8.727156 8.000855 6.392974 4.379498 3.989397 + 17 Ni 6.496069 5.984410 4.726720 3.020608 2.641424 + 18 N 6.700585 6.247546 6.020462 4.828139 3.785584 + 19 C 7.698778 7.413726 7.216702 5.860485 4.113327 + 20 C 8.077657 7.845686 8.158184 7.065952 5.345692 + 21 C 7.513980 7.189531 8.037631 7.350239 6.129432 + 22 C 6.494585 5.964707 6.958900 6.529903 5.913280 + 23 C 6.066119 5.444248 5.869588 5.223384 4.814057 + 24 C 5.402912 4.439014 4.876101 4.600085 5.134740 + 25 C 5.051301 3.830077 5.102105 5.448121 6.383760 + 26 C 5.062072 3.501490 4.723101 5.445396 7.021769 + 27 C 5.442056 3.887059 4.085842 4.619645 6.589421 + 28 C 5.749297 4.480720 3.820142 3.600242 5.372268 + 29 N 5.703394 4.699691 4.241385 3.598929 4.542493 + 30 C 8.670576 8.476868 7.769282 6.008777 3.690131 + 31 H 9.004513 8.870570 9.136918 7.931330 5.888173 + 32 H 8.070506 7.800207 8.941800 8.385991 7.134188 + 33 H 6.306708 5.666725 7.146558 7.068928 6.804430 + 34 H 5.176796 4.101997 5.897782 6.356735 7.029426 + 35 H 5.191752 3.532600 5.301012 6.353886 8.048267 + 36 H 5.856975 4.210953 4.250404 5.041355 7.359346 + 37 C 6.610639 5.438883 3.860983 3.197046 5.336813 + 38 H 8.921492 8.577991 7.574205 5.639301 3.580890 + 39 H 8.400137 8.408398 7.511839 5.691594 2.973545 + 40 H 9.619993 9.447415 8.859912 7.097877 4.657596 + 41 H 6.174490 5.197715 3.027218 2.297270 4.897822 + 42 H 7.422781 6.352098 4.672660 3.430485 5.009751 + 43 H 7.147213 5.818655 4.362979 4.069351 6.403758 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.397051 0.000000 + 18 N 3.638361 2.058644 0.000000 + 19 C 4.180958 3.050661 1.341202 0.000000 + 20 C 5.483752 4.344674 2.378113 1.401509 0.000000 + 21 C 6.173728 4.810712 2.765304 2.411682 1.386662 + 22 C 5.768441 4.215225 2.389716 2.757647 2.393267 + 23 C 4.537726 2.866595 1.345075 2.333371 2.733416 + 24 C 4.521219 2.873742 2.399813 3.649983 4.209140 + 25 C 5.779613 4.213648 3.696602 4.848528 5.140671 + 26 C 6.160237 4.816415 4.791201 6.033044 6.458570 + 27 C 5.427129 4.367552 4.906483 6.221153 6.911426 + 28 C 4.081859 3.089842 3.990178 5.304911 6.207611 + 29 N 3.546891 2.097861 2.655900 3.979706 4.888309 + 30 C 3.851043 3.302251 2.438505 1.490576 2.517268 + 31 H 6.130076 5.203556 3.356212 2.155631 1.091103 + 32 H 7.224907 5.900740 3.857487 3.407676 2.158163 + 33 H 6.586171 5.015549 3.374013 3.845849 3.385314 + 34 H 6.634297 5.003167 4.096020 5.061237 5.056540 + 35 H 7.226522 5.901179 5.784845 6.982871 7.280538 + 36 H 6.066587 5.230263 5.952921 7.270225 7.991448 + 37 C 3.690344 3.349722 4.815597 6.048789 7.140968 + 38 H 2.858763 2.906102 2.621219 2.135412 3.337356 + 39 H 4.239689 3.393894 2.891773 2.141961 3.124393 + 40 H 4.635189 4.372896 3.328441 2.140013 2.629443 + 41 H 4.039376 3.409875 5.115190 6.336577 7.490256 + 42 H 2.699589 2.980557 4.535944 5.640576 6.815918 + 43 H 4.493181 4.428490 5.799410 7.033764 8.075084 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390307 0.000000 + 23 C 2.395426 1.394018 0.000000 + 24 C 3.774011 2.519980 1.482316 0.000000 + 25 C 4.372524 2.985059 2.525650 1.394952 0.000000 + 26 C 5.747401 4.364549 3.776227 2.393922 1.389792 + 27 C 6.446812 5.123893 4.207744 2.731414 2.394101 + 28 C 6.012412 4.826688 3.643030 2.329263 2.756727 + 29 N 4.772580 3.679160 2.390341 1.341293 2.388656 + 30 C 3.784159 4.247028 3.686022 4.820139 6.125642 + 31 H 2.161883 3.392390 3.823694 5.297097 6.218314 + 32 H 1.092247 2.158653 3.392475 4.671444 5.050438 + 33 H 2.156544 1.088933 2.165011 2.764984 2.680851 + 34 H 4.046178 2.697230 2.777362 2.167625 1.089082 + 35 H 6.429429 5.046605 4.675913 3.391465 2.157954 + 36 H 7.528209 6.199521 5.296153 3.821918 3.393181 + 37 C 7.166135 6.097670 4.809099 3.680533 4.247536 + 38 H 4.479776 4.711836 3.912876 4.794047 6.154090 + 39 H 4.345931 4.771618 4.152490 5.217518 6.530284 + 40 H 3.999967 4.748695 4.446065 5.687141 6.932592 + 41 H 7.577804 6.537832 5.210652 4.143393 4.745738 + 42 H 7.019241 6.102283 4.778009 3.907667 4.725081 + 43 H 8.020063 6.894800 5.679270 4.445669 4.762597 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.387391 0.000000 + 28 C 2.410377 1.400640 0.000000 + 29 N 2.763445 2.376637 1.339228 0.000000 + 30 C 7.196027 7.165347 6.057892 4.810088 0.000000 + 31 H 7.541758 7.990775 7.253737 5.931757 2.720724 + 32 H 6.423248 7.260874 6.955832 5.763759 4.672597 + 33 H 4.019349 5.021925 5.027703 4.075006 5.334371 + 34 H 2.156335 3.386827 3.845588 3.373270 6.459882 + 35 H 1.092281 2.158737 3.406491 3.855644 8.206199 + 36 H 2.162537 1.091232 2.156129 3.355275 8.152665 + 37 C 3.786330 2.520308 1.491221 2.433183 6.488654 + 38 H 7.073335 6.852760 5.644566 4.514984 1.101355 + 39 H 7.573932 7.502853 6.361819 5.138862 1.100309 + 40 H 8.058946 8.098765 7.030992 5.778269 1.097733 + 41 H 4.310403 3.092685 2.136534 2.903563 6.684936 + 42 H 4.499789 3.356368 2.138246 2.603163 5.888885 + 43 H 4.020178 2.648684 2.143941 3.321353 7.498313 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505302 0.000000 + 33 H 4.302185 2.493016 0.000000 + 34 H 6.085103 4.521106 2.032710 0.000000 + 35 H 8.349430 6.978329 4.496573 2.492239 0.000000 + 36 H 9.067191 8.326071 6.045739 4.303807 2.505772 + 37 C 8.123003 8.168771 6.421162 5.336124 4.675962 + 38 H 3.652006 5.431912 5.765967 6.643950 8.123837 + 39 H 3.279055 5.217431 5.847110 6.882837 8.590956 + 40 H 2.394608 4.707048 5.817025 7.165936 9.037566 + 41 H 8.457932 8.601989 6.901743 5.813846 5.172975 + 42 H 7.725212 8.053922 6.570457 5.785781 5.458373 + 43 H 9.066063 8.984063 7.106523 5.835723 4.732937 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.727407 0.000000 + 38 H 7.769187 5.871302 0.000000 + 39 H 8.474324 6.720111 1.768215 0.000000 + 40 H 9.095853 7.479355 1.801654 1.784785 0.000000 + 41 H 3.240375 1.100593 6.111408 6.737009 7.730977 + 42 H 3.679527 1.100855 5.142175 6.180292 6.831091 + 43 H 2.423847 1.097943 6.841362 7.780231 8.457581 + 41 42 43 + 41 H 0.000000 + 42 H 1.772346 0.000000 + 43 H 1.778650 1.803838 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 4.41D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.274226 -1.278893 -0.862025 + 2 6 0 0.933809 -0.635813 -1.928613 + 3 6 0 2.283494 -0.864665 -2.147891 + 4 6 0 3.016941 -1.770546 -1.362432 + 5 6 0 2.319807 -2.493367 -0.387831 + 6 6 0 0.963472 -2.283246 -0.155982 + 7 1 0 0.390815 0.073609 -2.555950 + 8 1 0 2.790117 -0.320083 -2.950717 + 9 6 0 4.492479 -1.945684 -1.560653 + 10 1 0 4.841299 -2.914549 -1.175173 + 11 1 0 4.771785 -1.880742 -2.623068 + 12 1 0 5.056001 -1.159157 -1.028228 + 13 1 0 2.849753 -3.245431 0.204612 + 14 1 0 0.435234 -2.880459 0.590992 + 15 53 0 -1.988895 -1.676360 -1.074460 + 16 35 0 -2.025130 0.246658 2.420677 + 17 28 0 -0.623414 -0.052925 0.499403 + 18 7 0 -0.454777 1.737008 -0.503450 + 19 6 0 -1.446471 2.400839 -1.115573 + 20 6 0 -1.165930 3.544504 -1.875544 + 21 6 0 0.139756 4.000299 -1.976864 + 22 6 0 1.142753 3.335343 -1.280599 + 23 6 0 0.805263 2.206584 -0.535421 + 24 6 0 1.782201 1.510573 0.335452 + 25 6 0 3.135815 1.846005 0.368689 + 26 6 0 3.954067 1.214711 1.297912 + 27 6 0 3.396116 0.293406 2.172408 + 28 6 0 2.033626 -0.016656 2.076091 + 29 7 0 1.269654 0.575611 1.149214 + 30 6 0 -2.844978 1.911072 -0.953949 + 31 1 0 -1.984413 4.066754 -2.373385 + 32 1 0 0.374746 4.886558 -2.570435 + 33 1 0 2.165899 3.707657 -1.298787 + 34 1 0 3.547407 2.587922 -0.314137 + 35 1 0 5.018511 1.454563 1.347972 + 36 1 0 4.003282 -0.198349 2.934190 + 37 6 0 1.398653 -1.005216 2.994404 + 38 1 0 -3.004643 1.558567 0.077181 + 39 1 0 -3.034543 1.053845 -1.617205 + 40 1 0 -3.563202 2.705445 -1.195077 + 41 1 0 1.337340 -1.990063 2.506938 + 42 1 0 0.369963 -0.695744 3.235040 + 43 1 0 1.986529 -1.118223 3.914789 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1820492 0.1432425 0.1326785 + Leave Link 202 at Thu Nov 9 17:31:46 2023, MaxMem= 4718592000 cpu: 0.3 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3695.2038474135 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0708941847 Hartrees. + Nuclear repulsion after empirical dispersion term = 3695.1329532288 Hartrees. + No density basis found on file 724. + Leave Link 301 at Thu Nov 9 17:31:47 2023, MaxMem= 4718592000 cpu: 0.7 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24496 LenP2D= 63949. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.36D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Thu Nov 9 17:31:47 2023, MaxMem= 4718592000 cpu: 22.3 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Nov 9 17:31:47 2023, MaxMem= 4718592000 cpu: 1.9 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999837 -0.017328 -0.004753 0.001470 Ang= -2.07 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0215 S= 0.6276 + Generating alternative initial guess. + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -5223.57914723017 + Leave Link 401 at Thu Nov 9 17:31:49 2023, MaxMem= 4718592000 cpu: 50.8 elap: 1.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.23423348841 + DIIS: error= 7.63D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.23423348841 IErMin= 1 ErrMin= 7.63D-04 + ErrMax= 7.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-03 BMatP= 3.46D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.63D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.551 Goal= None Shift= 0.000 + Gap= 0.516 Goal= None Shift= 0.000 + RMSDP=9.32D-05 MaxDP=3.06D-03 OVMax= 8.66D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 9.32D-05 CP: 1.00D+00 + E= -5223.23542034624 Delta-E= -0.001186857822 Rises=F Damp=F + DIIS: error= 1.15D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.23542034624 IErMin= 2 ErrMin= 1.15D-04 + ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-05 BMatP= 3.46D-03 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 + Coeff-Com: -0.415D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.415D-01 0.104D+01 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.084 Goal= None Shift= 0.000 + RMSDP=2.65D-05 MaxDP=1.04D-03 DE=-1.19D-03 OVMax= 2.58D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.60D-05 CP: 1.00D+00 1.05D+00 + E= -5223.23542568488 Delta-E= -0.000005338645 Rises=F Damp=F + DIIS: error= 1.21D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -5223.23542568488 IErMin= 2 ErrMin= 1.15D-04 + ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 6.96D-05 + IDIUse=3 WtCom= 4.76D-01 WtEn= 5.24D-01 + Coeff-Com: -0.383D-01 0.611D+00 0.427D+00 + Coeff-En: 0.000D+00 0.425D+00 0.575D+00 + Coeff: -0.182D-01 0.513D+00 0.505D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=1.88D-05 MaxDP=1.01D-03 DE=-5.34D-06 OVMax= 2.74D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.10D-05 CP: 1.00D+00 1.09D+00 4.31D-01 + E= -5223.23544555165 Delta-E= -0.000019866768 Rises=F Damp=F + DIIS: error= 7.55D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.23544555165 IErMin= 4 ErrMin= 7.55D-05 + ErrMax= 7.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-05 BMatP= 6.96D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.162D-01 0.210D+00 0.351D+00 0.455D+00 + Coeff: -0.162D-01 0.210D+00 0.351D+00 0.455D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=7.15D-06 MaxDP=4.16D-04 DE=-1.99D-05 OVMax= 1.51D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.99D-06 CP: 1.00D+00 1.10D+00 5.97D-01 7.52D-01 + E= -5223.23545338605 Delta-E= -0.000007834402 Rises=F Damp=F + DIIS: error= 4.00D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.23545338605 IErMin= 5 ErrMin= 4.00D-05 + ErrMax= 4.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-06 BMatP= 3.27D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.754D-02 0.734D-01 0.230D+00 0.393D+00 0.311D+00 + Coeff: -0.754D-02 0.734D-01 0.230D+00 0.393D+00 0.311D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=2.24D-06 MaxDP=1.36D-04 DE=-7.83D-06 OVMax= 4.05D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.87D-06 CP: 1.00D+00 1.10D+00 6.22D-01 8.13D-01 8.41D-01 + E= -5223.23545457976 Delta-E= -0.000001193708 Rises=F Damp=F + DIIS: error= 3.01D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.23545457976 IErMin= 6 ErrMin= 3.01D-05 + ErrMax= 3.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 8.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-02-0.508D-01 0.591D-01 0.196D+00 0.288D+00 0.505D+00 + Coeff: 0.180D-02-0.508D-01 0.591D-01 0.196D+00 0.288D+00 0.505D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=2.54D-06 MaxDP=2.23D-04 DE=-1.19D-06 OVMax= 1.00D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.59D-06 CP: 1.00D+00 1.10D+00 6.43D-01 9.63D-01 1.01D+00 + CP: 9.78D-01 + E= -5223.23545535751 Delta-E= -0.000000777749 Rises=F Damp=F + DIIS: error= 1.28D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.23545535751 IErMin= 7 ErrMin= 1.28D-05 + ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-07 BMatP= 2.07D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.238D-02-0.419D-01-0.821D-02 0.316D-01 0.625D-02 0.378D+00 + Coeff-Com: 0.632D+00 + Coeff: 0.238D-02-0.419D-01-0.821D-02 0.316D-01 0.625D-02 0.378D+00 + Coeff: 0.632D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=1.73D-06 MaxDP=1.17D-04 DE=-7.78D-07 OVMax= 6.06D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 8.99D-07 CP: 1.00D+00 1.10D+00 6.62D-01 1.03D+00 1.19D+00 + CP: 1.24D+00 1.36D+00 + E= -5223.23545577872 Delta-E= -0.000000421212 Rises=F Damp=F + DIIS: error= 9.51D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.23545577872 IErMin= 8 ErrMin= 9.51D-06 + ErrMax= 9.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-07 BMatP= 8.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.713D-03 0.393D-02-0.478D-01-0.121D+00-0.310D+00 0.588D-01 + Coeff-Com: 0.472D+00 0.943D+00 + Coeff: 0.713D-03 0.393D-02-0.478D-01-0.121D+00-0.310D+00 0.588D-01 + Coeff: 0.472D+00 0.943D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=2.69D-06 MaxDP=2.11D-04 DE=-4.21D-07 OVMax= 9.90D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 6.63D-07 CP: 1.00D+00 1.11D+00 6.84D-01 1.14D+00 1.41D+00 + CP: 1.94D+00 2.20D+00 1.38D+00 + E= -5223.23545628509 Delta-E= -0.000000506374 Rises=F Damp=F + DIIS: error= 5.96D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.23545628509 IErMin= 9 ErrMin= 5.96D-06 + ErrMax= 5.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 4.00D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.102D-02 0.288D-01-0.237D-01-0.944D-01-0.224D+00-0.140D+00 + Coeff-Com: -0.103D+00 0.631D+00 0.925D+00 + Coeff: -0.102D-02 0.288D-01-0.237D-01-0.944D-01-0.224D+00-0.140D+00 + Coeff: -0.103D+00 0.631D+00 0.925D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=2.29D-06 MaxDP=1.99D-04 DE=-5.06D-07 OVMax= 8.61D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.73D-07 CP: 1.00D+00 1.11D+00 6.97D-01 1.23D+00 1.63D+00 + CP: 2.39D+00 2.97D+00 2.18D+00 1.43D+00 + E= -5223.23545653390 Delta-E= -0.000000248810 Rises=F Damp=F + DIIS: error= 4.99D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.23545653390 IErMin=10 ErrMin= 4.99D-06 + ErrMax= 4.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-08 BMatP= 1.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.699D-03 0.128D-01 0.256D-02-0.917D-02-0.262D-01-0.693D-01 + Coeff-Com: -0.194D+00 0.494D-01 0.444D+00 0.790D+00 + Coeff: -0.699D-03 0.128D-01 0.256D-02-0.917D-02-0.262D-01-0.693D-01 + Coeff: -0.194D+00 0.494D-01 0.444D+00 0.790D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=9.23D-07 MaxDP=9.50D-05 DE=-2.49D-07 OVMax= 3.04D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 5.16D-07 CP: 1.00D+00 1.11D+00 7.01D-01 1.26D+00 1.69D+00 + CP: 2.59D+00 3.00D+00 2.49D+00 1.94D+00 1.28D+00 + E= -5223.23545660162 Delta-E= -0.000000067719 Rises=F Damp=F + DIIS: error= 3.92D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.23545660162 IErMin=11 ErrMin= 3.92D-06 + ErrMax= 3.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 3.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.879D-04-0.725D-02 0.142D-01 0.441D-01 0.101D+00 0.254D-01 + Coeff-Com: -0.724D-01-0.288D+00-0.202D+00 0.515D+00 0.871D+00 + Coeff: 0.879D-04-0.725D-02 0.142D-01 0.441D-01 0.101D+00 0.254D-01 + Coeff: -0.724D-01-0.288D+00-0.202D+00 0.515D+00 0.871D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=7.14D-07 MaxDP=9.01D-05 DE=-6.77D-08 OVMax= 2.07D-04 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 2.45D-07 CP: 1.00D+00 1.11D+00 7.02D-01 1.27D+00 1.73D+00 + CP: 2.70D+00 3.00D+00 2.78D+00 2.34D+00 1.94D+00 + CP: 1.62D+00 + E= -5223.23545664563 Delta-E= -0.000000044001 Rises=F Damp=F + DIIS: error= 3.55D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.23545664563 IErMin=12 ErrMin= 3.55D-06 + ErrMax= 3.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-09 BMatP= 1.85D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.325D-03-0.940D-02 0.784D-02 0.302D-01 0.693D-01 0.426D-01 + Coeff-Com: 0.411D-01-0.187D+00-0.308D+00-0.276D-01 0.525D+00 0.815D+00 + Coeff: 0.325D-03-0.940D-02 0.784D-02 0.302D-01 0.693D-01 0.426D-01 + Coeff: 0.411D-01-0.187D+00-0.308D+00-0.276D-01 0.525D+00 0.815D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=4.48D-07 MaxDP=6.91D-05 DE=-4.40D-08 OVMax= 1.51D-04 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.84D-07 CP: 1.00D+00 1.11D+00 7.03D-01 1.28D+00 1.76D+00 + CP: 2.73D+00 3.00D+00 2.89D+00 2.63D+00 2.38D+00 + CP: 2.07D+00 1.16D+00 + E= -5223.23545666896 Delta-E= -0.000000023330 Rises=F Damp=F + DIIS: error= 2.66D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.23545666896 IErMin=13 ErrMin= 2.66D-06 + ErrMax= 2.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-09 BMatP= 9.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.915D-04 0.114D-02-0.682D-02-0.189D-01-0.514D-01 0.901D-02 + Coeff-Com: 0.607D-01 0.133D+00 0.235D-01-0.409D+00-0.423D+00 0.455D+00 + Coeff-Com: 0.123D+01 + Coeff: 0.915D-04 0.114D-02-0.682D-02-0.189D-01-0.514D-01 0.901D-02 + Coeff: 0.607D-01 0.133D+00 0.235D-01-0.409D+00-0.423D+00 0.455D+00 + Coeff: 0.123D+01 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=5.29D-07 MaxDP=8.93D-05 DE=-2.33D-08 OVMax= 2.01D-04 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 1.64D-07 CP: 1.00D+00 1.11D+00 7.04D-01 1.28D+00 1.77D+00 + CP: 2.78D+00 3.00D+00 3.00D+00 2.90D+00 2.86D+00 + CP: 2.53D+00 1.92D+00 2.13D+00 + E= -5223.23545669031 Delta-E= -0.000000021351 Rises=F Damp=F + DIIS: error= 1.96D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.23545669031 IErMin=14 ErrMin= 1.96D-06 + ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 5.91D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D-03 0.562D-02-0.795D-02-0.265D-01-0.641D-01-0.162D-01 + Coeff-Com: 0.132D-01 0.172D+00 0.176D+00-0.230D+00-0.526D+00-0.140D+00 + Coeff-Com: 0.699D+00 0.946D+00 + Coeff: -0.120D-03 0.562D-02-0.795D-02-0.265D-01-0.641D-01-0.162D-01 + Coeff: 0.132D-01 0.172D+00 0.176D+00-0.230D+00-0.526D+00-0.140D+00 + Coeff: 0.699D+00 0.946D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=3.69D-07 MaxDP=6.30D-05 DE=-2.14D-08 OVMax= 1.49D-04 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 1.41D-07 CP: 1.00D+00 1.11D+00 7.04D-01 1.29D+00 1.78D+00 + CP: 2.80D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.81D+00 2.43D+00 3.00D+00 1.58D+00 + E= -5223.23545669973 Delta-E= -0.000000009426 Rises=F Damp=F + DIIS: error= 1.26D-06 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.23545669973 IErMin=15 ErrMin= 1.26D-06 + ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 2.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.874D-04 0.227D-02-0.171D-02-0.665D-02-0.881D-02-0.152D-01 + Coeff-Com: -0.968D-02 0.302D-01 0.711D-01 0.401D-01-0.864D-01-0.228D+00 + Coeff-Com: -0.128D+00 0.449D+00 0.892D+00 + Coeff: -0.874D-04 0.227D-02-0.171D-02-0.665D-02-0.881D-02-0.152D-01 + Coeff: -0.968D-02 0.302D-01 0.711D-01 0.401D-01-0.864D-01-0.228D+00 + Coeff: -0.128D+00 0.449D+00 0.892D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=1.87D-07 MaxDP=2.95D-05 DE=-9.43D-09 OVMax= 8.11D-05 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 1.07D-07 CP: 1.00D+00 1.11D+00 7.04D-01 1.29D+00 1.78D+00 + CP: 2.81D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.92D+00 2.69D+00 3.00D+00 2.04D+00 1.72D+00 + E= -5223.23545670307 Delta-E= -0.000000003338 Rises=F Damp=F + DIIS: error= 9.49D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -5223.23545670307 IErMin=16 ErrMin= 9.49D-07 + ErrMax= 9.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-10 BMatP= 1.30D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-04-0.144D-02 0.267D-02 0.873D-02 0.276D-01-0.292D-02 + Coeff-Com: -0.702D-02-0.676D-01-0.488D-01 0.130D+00 0.212D+00-0.569D-01 + Coeff-Com: -0.406D+00-0.221D+00 0.499D+00 0.932D+00 + Coeff: 0.101D-04-0.144D-02 0.267D-02 0.873D-02 0.276D-01-0.292D-02 + Coeff: -0.702D-02-0.676D-01-0.488D-01 0.130D+00 0.212D+00-0.569D-01 + Coeff: -0.406D+00-0.221D+00 0.499D+00 0.932D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=1.37D-07 MaxDP=1.77D-05 DE=-3.34D-09 OVMax= 5.97D-05 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 5.70D-08 CP: 1.00D+00 1.11D+00 7.04D-01 1.29D+00 1.78D+00 + CP: 2.81D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.96D+00 2.85D+00 3.00D+00 2.34D+00 2.31D+00 + CP: 1.61D+00 + E= -5223.23545670487 Delta-E= -0.000000001797 Rises=F Damp=F + DIIS: error= 6.25D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -5223.23545670487 IErMin=17 ErrMin= 6.25D-07 + ErrMax= 6.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-10 BMatP= 6.51D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.520D-04-0.181D-02 0.187D-02 0.720D-02 0.170D-01 0.539D-02 + Coeff-Com: 0.258D-02-0.455D-01-0.561D-01 0.302D-01 0.135D+00 0.102D+00 + Coeff-Com: -0.822D-01-0.365D+00-0.299D+00 0.381D+00 0.117D+01 + Coeff: 0.520D-04-0.181D-02 0.187D-02 0.720D-02 0.170D-01 0.539D-02 + Coeff: 0.258D-02-0.455D-01-0.561D-01 0.302D-01 0.135D+00 0.102D+00 + Coeff: -0.822D-01-0.365D+00-0.299D+00 0.381D+00 0.117D+01 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=1.27D-07 MaxDP=2.00D-05 DE=-1.80D-09 OVMax= 5.45D-05 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 4.32D-08 CP: 1.00D+00 1.11D+00 7.04D-01 1.29D+00 1.78D+00 + CP: 2.82D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.99D+00 2.94D+00 3.00D+00 2.62D+00 2.79D+00 + CP: 2.22D+00 1.83D+00 + E= -5223.23545670617 Delta-E= -0.000000001301 Rises=F Damp=F + DIIS: error= 3.76D-07 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -5223.23545670617 IErMin=18 ErrMin= 3.76D-07 + ErrMax= 3.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.264D-04-0.257D-03-0.530D-03-0.984D-03-0.418D-02 0.256D-02 + Coeff-Com: 0.837D-02 0.116D-01-0.502D-02-0.597D-01-0.436D-01 0.940D-01 + Coeff-Com: 0.188D+00-0.849D-01-0.454D+00-0.313D+00 0.658D+00 0.100D+01 + Coeff: 0.264D-04-0.257D-03-0.530D-03-0.984D-03-0.418D-02 0.256D-02 + Coeff: 0.837D-02 0.116D-01-0.502D-02-0.597D-01-0.436D-01 0.940D-01 + Coeff: 0.188D+00-0.849D-01-0.454D+00-0.313D+00 0.658D+00 0.100D+01 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=9.79D-08 MaxDP=1.64D-05 DE=-1.30D-09 OVMax= 4.00D-05 + + Cycle 19 Pass 1 IDiag 1: + RMSU= 3.06D-08 CP: 1.00D+00 1.11D+00 7.03D-01 1.29D+00 1.78D+00 + CP: 2.82D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.99D+00 3.00D+00 3.00D+00 2.82D+00 3.00D+00 + CP: 2.64D+00 2.70D+00 1.70D+00 + E= -5223.23545670676 Delta-E= -0.000000000595 Rises=F Damp=F + DIIS: error= 1.96D-07 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -5223.23545670676 IErMin=19 ErrMin= 1.96D-07 + ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-11 BMatP= 2.31D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.804D-05 0.800D-03-0.147D-02-0.485D-02-0.119D-01-0.200D-02 + Coeff-Com: 0.537D-02 0.334D-01 0.268D-01-0.587D-01-0.105D+00 0.118D-01 + Coeff-Com: 0.179D+00 0.142D+00-0.166D+00-0.445D+00-0.186D+00 0.749D+00 + Coeff-Com: 0.833D+00 + Coeff: -0.804D-05 0.800D-03-0.147D-02-0.485D-02-0.119D-01-0.200D-02 + Coeff: 0.537D-02 0.334D-01 0.268D-01-0.587D-01-0.105D+00 0.118D-01 + Coeff: 0.179D+00 0.142D+00-0.166D+00-0.445D+00-0.186D+00 0.749D+00 + Coeff: 0.833D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=6.98D-08 MaxDP=1.16D-05 DE=-5.95D-10 OVMax= 2.90D-05 + + Cycle 20 Pass 1 IDiag 1: + RMSU= 3.21D-08 CP: 1.00D+00 1.11D+00 7.03D-01 1.28D+00 1.78D+00 + CP: 2.82D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.99D+00 3.00D+00 3.00D+00 2.94D+00 3.00D+00 + CP: 2.94D+00 3.00D+00 2.40D+00 1.79D+00 + E= -5223.23545670708 Delta-E= -0.000000000320 Rises=F Damp=F + DIIS: error= 1.10D-07 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23545670708 IErMin=20 ErrMin= 1.10D-07 + ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-11 BMatP= 9.54D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D-04 0.379D-03-0.341D-03-0.140D-02-0.363D-02-0.899D-03 + Coeff-Com: -0.126D-02 0.873D-02 0.111D-01-0.263D-02-0.246D-01-0.241D-01 + Coeff-Com: 0.841D-02 0.758D-01 0.729D-01-0.686D-01-0.264D+00-0.236D-01 + Coeff-Com: 0.319D+00 0.919D+00 + Coeff: -0.110D-04 0.379D-03-0.341D-03-0.140D-02-0.363D-02-0.899D-03 + Coeff: -0.126D-02 0.873D-02 0.111D-01-0.263D-02-0.246D-01-0.241D-01 + Coeff: 0.841D-02 0.758D-01 0.729D-01-0.686D-01-0.264D+00-0.236D-01 + Coeff: 0.319D+00 0.919D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=2.87D-08 MaxDP=4.44D-06 DE=-3.20D-10 OVMax= 1.29D-05 + + Cycle 21 Pass 1 IDiag 1: + Restarting incremental Fock formation. + E= -5223.23545670711 Delta-E= -0.000000000025 Rises=F Damp=F + DIIS: error= 7.97D-08 at cycle 21 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23545670711 IErMin=20 ErrMin= 7.97D-08 + ErrMax= 7.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 3.06D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.231D-03 0.580D-03 0.176D-02 0.374D-02 0.125D-02-0.347D-02 + Coeff-Com: -0.123D-01-0.796D-02 0.269D-01 0.387D-01-0.166D-01-0.814D-01 + Coeff-Com: -0.309D-01 0.113D+00 0.178D+00-0.482D-01-0.348D+00-0.228D+00 + Coeff-Com: 0.401D+00 0.101D+01 + Coeff: -0.231D-03 0.580D-03 0.176D-02 0.374D-02 0.125D-02-0.347D-02 + Coeff: -0.123D-01-0.796D-02 0.269D-01 0.387D-01-0.166D-01-0.814D-01 + Coeff: -0.309D-01 0.113D+00 0.178D+00-0.482D-01-0.348D+00-0.228D+00 + Coeff: 0.401D+00 0.101D+01 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=2.00D-08 MaxDP=3.09D-06 DE=-2.55D-11 OVMax= 8.28D-06 + + Cycle 22 Pass 1 IDiag 1: + RMSU= 2.00D-08 CP: 1.00D+00 + E= -5223.23545670715 Delta-E= -0.000000000042 Rises=F Damp=F + DIIS: error= 4.90D-08 at cycle 22 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23545670715 IErMin=20 ErrMin= 4.90D-08 + ErrMax= 4.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-12 BMatP= 1.58D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.161D-03 0.395D-03 0.733D-03 0.295D-03-0.138D-02-0.283D-02 + Coeff-Com: -0.122D-02 0.786D-02 0.110D-01-0.383D-02-0.235D-01-0.184D-01 + Coeff-Com: 0.237D-01 0.787D-01 0.441D-01-0.120D+00-0.205D+00-0.182D+00 + Coeff-Com: 0.511D+00 0.881D+00 + Coeff: 0.161D-03 0.395D-03 0.733D-03 0.295D-03-0.138D-02-0.283D-02 + Coeff: -0.122D-02 0.786D-02 0.110D-01-0.383D-02-0.235D-01-0.184D-01 + Coeff: 0.237D-01 0.787D-01 0.441D-01-0.120D+00-0.205D+00-0.182D+00 + Coeff: 0.511D+00 0.881D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=1.30D-08 MaxDP=2.10D-06 DE=-4.18D-11 OVMax= 5.17D-06 + + Cycle 23 Pass 1 IDiag 1: + RMSU= 5.25D-09 CP: 1.00D+00 1.59D+00 + E= -5223.23545670722 Delta-E= -0.000000000073 Rises=F Damp=F + DIIS: error= 3.32D-08 at cycle 23 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23545670722 IErMin=20 ErrMin= 3.32D-08 + ErrMax= 3.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-12 BMatP= 5.97D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.502D-04-0.532D-04-0.246D-04 0.478D-03 0.769D-03-0.416D-03 + Coeff-Com: -0.384D-02-0.254D-02 0.789D-02 0.135D-01-0.934D-02-0.403D-01 + Coeff-Com: -0.192D-01 0.657D-01 0.811D-01-0.301D-01-0.296D+00-0.226D+00 + Coeff-Com: 0.445D+00 0.101D+01 + Coeff: -0.502D-04-0.532D-04-0.246D-04 0.478D-03 0.769D-03-0.416D-03 + Coeff: -0.384D-02-0.254D-02 0.789D-02 0.135D-01-0.934D-02-0.403D-01 + Coeff: -0.192D-01 0.657D-01 0.811D-01-0.301D-01-0.296D+00-0.226D+00 + Coeff: 0.445D+00 0.101D+01 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=1.13D-08 MaxDP=1.89D-06 DE=-7.28D-11 OVMax= 4.21D-06 + + Cycle 24 Pass 1 IDiag 1: + RMSU= 4.31D-09 CP: 1.00D+00 2.09D+00 1.65D+00 + E= -5223.23545670718 Delta-E= 0.000000000047 Rises=F Damp=F + DIIS: error= 2.38D-08 at cycle 24 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -5223.23545670722 IErMin=20 ErrMin= 2.38D-08 + ErrMax= 2.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 2.51D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-04-0.768D-04 0.250D-03 0.359D-03-0.149D-03-0.212D-02 + Coeff-Com: -0.205D-02 0.333D-02 0.856D-02 0.137D-04-0.203D-01-0.279D-01 + Coeff-Com: 0.139D-01 0.660D-01 0.522D-01-0.604D-01-0.282D+00-0.132D+00 + Coeff-Com: 0.466D+00 0.916D+00 + Coeff: 0.218D-04-0.768D-04 0.250D-03 0.359D-03-0.149D-03-0.212D-02 + Coeff: -0.205D-02 0.333D-02 0.856D-02 0.137D-04-0.203D-01-0.279D-01 + Coeff: 0.139D-01 0.660D-01 0.522D-01-0.604D-01-0.282D+00-0.132D+00 + Coeff: 0.466D+00 0.916D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=6.52D-09 MaxDP=1.10D-06 DE= 4.73D-11 OVMax= 2.16D-06 + + Cycle 25 Pass 1 IDiag 1: + RMSU= 1.97D-09 CP: 1.00D+00 2.34D+00 2.19D+00 1.58D+00 + E= -5223.23545670721 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 1.73D-08 at cycle 25 NSaved= 20. + NSaved=20 IEnMin=18 EnMin= -5223.23545670722 IErMin=20 ErrMin= 1.73D-08 + ErrMax= 1.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-13 BMatP= 1.06D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.746D-04-0.506D-04 0.140D-03 0.262D-03-0.127D-03-0.844D-03 + Coeff-Com: -0.101D-02 0.667D-03 0.513D-02 0.327D-02-0.145D-01-0.219D-01 + Coeff-Com: 0.216D-01 0.548D-01 0.550D-01-0.119D+00-0.224D+00-0.376D-01 + Coeff-Com: 0.532D+00 0.747D+00 + Coeff: -0.746D-04-0.506D-04 0.140D-03 0.262D-03-0.127D-03-0.844D-03 + Coeff: -0.101D-02 0.667D-03 0.513D-02 0.327D-02-0.145D-01-0.219D-01 + Coeff: 0.216D-01 0.548D-01 0.550D-01-0.119D+00-0.224D+00-0.376D-01 + Coeff: 0.532D+00 0.747D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=3.37D-09 MaxDP=5.64D-07 DE=-2.91D-11 OVMax= 1.03D-06 + + SCF Done: E(UPBE1PBE) = -5223.23545671 A.U. after 25 cycles + NFock= 25 Conv=0.34D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 1.0148 S= 0.6247 + = 0.00000000000 + KE= 5.024893020717D+03 PE=-1.973183098546D+04 EE= 5.788569554807D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.0148, after 0.7559 + Leave Link 502 at Thu Nov 9 17:34:09 2023, MaxMem= 4718592000 cpu: 5024.3 elap: 140.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24496 LenP2D= 63949. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Thu Nov 9 17:34:10 2023, MaxMem= 4718592000 cpu: 33.8 elap: 1.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Nov 9 17:34:10 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Thu Nov 9 17:34:26 2023, MaxMem= 4718592000 cpu: 548.3 elap: 15.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 3.21987597D+00 1.67326827D+00-1.69171262D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.004709585 -0.000552657 0.001055678 + 2 6 -0.000003698 -0.000030934 -0.000037502 + 3 6 -0.000033032 -0.000003371 0.000027546 + 4 6 0.000036599 -0.000007986 -0.000017239 + 5 6 -0.000010519 -0.000010688 0.000000271 + 6 6 0.000015165 -0.000007394 -0.000007890 + 7 1 -0.000012748 0.000001859 0.000018853 + 8 1 0.000009952 -0.000010640 0.000003410 + 9 6 -0.000032440 -0.000022441 0.000037678 + 10 1 0.000005969 0.000020420 -0.000003375 + 11 1 0.000012842 0.000003946 -0.000024647 + 12 1 0.000009566 -0.000003929 0.000000507 + 13 1 0.000006921 0.000001747 0.000008349 + 14 1 0.000000803 -0.000005665 0.000001587 + 15 53 0.004133195 -0.001211009 0.000834022 + 16 35 0.000008849 0.000002311 0.000018561 + 17 28 0.000543764 0.001875583 -0.001886825 + 18 7 0.000021077 0.000085342 0.000001182 + 19 6 -0.000071329 0.000010508 0.000007639 + 20 6 0.000051021 -0.000030163 0.000026908 + 21 6 -0.000032647 -0.000011681 -0.000026289 + 22 6 -0.000018079 -0.000001110 0.000031783 + 23 6 0.000005336 -0.000072768 -0.000048318 + 24 6 0.000056985 -0.000019474 0.000011965 + 25 6 -0.000017586 0.000017510 -0.000017763 + 26 6 0.000010956 0.000025198 0.000052570 + 27 6 0.000008043 -0.000028570 -0.000017309 + 28 6 -0.000064258 0.000030169 -0.000003916 + 29 7 0.000055380 -0.000065934 -0.000019977 + 30 6 0.000001526 -0.000033590 -0.000057785 + 31 1 -0.000009022 0.000008797 -0.000003841 + 32 1 -0.000005316 -0.000004015 0.000011643 + 33 1 0.000003008 0.000018448 0.000011178 + 34 1 -0.000009896 -0.000006777 0.000004894 + 35 1 -0.000002551 0.000007201 0.000005248 + 36 1 0.000011500 0.000008245 -0.000002540 + 37 6 0.000026980 0.000029721 -0.000044967 + 38 1 0.000006116 0.000006403 0.000011026 + 39 1 0.000011829 0.000013908 0.000025140 + 40 1 0.000012492 0.000002334 -0.000004223 + 41 1 -0.000006514 -0.000013076 0.000021270 + 42 1 -0.000033063 -0.000009517 -0.000002461 + 43 1 0.000006410 -0.000006259 -0.000002041 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004709585 RMS 0.000624403 + Leave Link 716 at Thu Nov 9 17:34:26 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003256087 RMS 0.000269056 + Search for a saddle point. + Step number 2 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 + ITU= 0 0 + Eigenvalues --- -0.00437 0.00017 0.00056 0.00117 0.00344 + Eigenvalues --- 0.00383 0.00774 0.00933 0.01147 0.01253 + Eigenvalues --- 0.01515 0.01538 0.01573 0.01635 0.01727 + Eigenvalues --- 0.01812 0.01870 0.01977 0.02056 0.02085 + Eigenvalues --- 0.02205 0.02267 0.02314 0.02342 0.02353 + Eigenvalues --- 0.02370 0.02423 0.02447 0.02530 0.02572 + Eigenvalues --- 0.02754 0.02887 0.02913 0.02980 0.03741 + Eigenvalues --- 0.04221 0.04597 0.05070 0.05244 0.05270 + Eigenvalues --- 0.05459 0.05561 0.05604 0.05655 0.05914 + Eigenvalues --- 0.07686 0.07765 0.10484 0.10655 0.10944 + Eigenvalues --- 0.11091 0.11347 0.11416 0.11531 0.11782 + Eigenvalues --- 0.11903 0.11920 0.12069 0.12262 0.12304 + Eigenvalues --- 0.12387 0.13104 0.13633 0.13793 0.14080 + Eigenvalues --- 0.14127 0.14246 0.14840 0.15291 0.16028 + Eigenvalues --- 0.17565 0.17684 0.19005 0.19252 0.19272 + Eigenvalues --- 0.19442 0.19748 0.20004 0.20258 0.21406 + Eigenvalues --- 0.24577 0.25181 0.29736 0.30454 0.31442 + Eigenvalues --- 0.32855 0.32958 0.33570 0.33824 0.33899 + Eigenvalues --- 0.34338 0.34425 0.34673 0.34895 0.35076 + Eigenvalues --- 0.35146 0.35306 0.35762 0.35857 0.36092 + Eigenvalues --- 0.36316 0.36516 0.36584 0.36623 0.36900 + Eigenvalues --- 0.36990 0.37147 0.37901 0.40419 0.41482 + Eigenvalues --- 0.42596 0.45445 0.46189 0.46797 0.46904 + Eigenvalues --- 0.47278 0.49149 0.50038 0.51623 0.52402 + Eigenvalues --- 0.52628 0.57290 0.57579 + Eigenvectors required to have negative eigenvalues: + R3 D5 D6 D11 A27 + 1 0.42453 0.30782 0.27660 -0.24834 0.23724 + D12 D14 D15 R17 D51 + 1 -0.22899 -0.19683 -0.19657 -0.18321 0.17915 + RFO step: Lambda0=3.925578828D-04 Lambda=-4.03626370D-04. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.297 + Iteration 1 RMS(Cart)= 0.02578323 RMS(Int)= 0.00014256 + Iteration 2 RMS(Cart)= 0.00029062 RMS(Int)= 0.00002769 + Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002769 + ITry= 1 IFail=0 DXMaxC= 1.25D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66325 0.00003 0.00000 0.00021 0.00022 2.66347 + R2 2.66061 0.00004 0.00000 -0.00004 -0.00002 2.66059 + R3 4.36065 0.00326 0.00000 -0.01173 -0.01173 4.34892 + R4 3.85534 0.00205 0.00000 0.01231 0.01228 3.86762 + R5 2.61992 0.00001 0.00000 -0.00058 -0.00058 2.61933 + R6 2.06290 0.00001 0.00000 -0.00001 -0.00001 2.06289 + R7 2.65607 -0.00004 0.00000 0.00062 0.00061 2.65667 + R8 2.06816 -0.00001 0.00000 -0.00002 -0.00002 2.06814 + R9 2.64448 -0.00003 0.00000 -0.00028 -0.00030 2.64418 + R10 2.83281 0.00001 0.00000 -0.00016 -0.00016 2.83265 + R11 2.63042 0.00001 0.00000 0.00037 0.00037 2.63079 + R12 2.06787 -0.00001 0.00000 -0.00000 -0.00000 2.06787 + R13 2.06462 0.00000 0.00000 -0.00000 -0.00000 2.06462 + R14 2.07781 -0.00002 0.00000 -0.00006 -0.00006 2.07775 + R15 2.07952 -0.00003 0.00000 0.00002 0.00002 2.07954 + R16 2.08698 -0.00001 0.00000 0.00004 0.00004 2.08702 + R17 4.99157 0.00139 0.00000 0.02596 0.02598 5.01755 + R18 4.52977 -0.00001 0.00000 -0.00397 -0.00397 4.52580 + R19 3.89027 -0.00001 0.00000 -0.00148 -0.00146 3.88882 + R20 3.96438 -0.00001 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Force 0.000269 0.000300 YES + Maximum Displacement 0.125389 0.001800 NO + RMS Displacement 0.025750 0.001200 NO + Predicted change in Energy=-2.036310D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Nov 9 17:34:27 2023, MaxMem= 4718592000 cpu: 13.8 elap: 0.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.279316 -1.309574 0.852955 + 2 6 0 -0.966496 -0.691909 1.917295 + 3 6 0 -2.322831 -0.919665 2.089734 + 4 6 0 -3.036141 -1.801209 1.258780 + 5 6 0 -2.313397 -2.502206 0.287124 + 6 6 0 -0.949755 -2.292871 0.100702 + 7 1 0 -0.438880 -0.001805 2.578389 + 8 1 0 -2.851340 -0.393739 2.890873 + 9 6 0 -4.517791 -1.972768 1.407786 + 10 1 0 -4.860721 -2.926213 0.980892 + 11 1 0 -4.828163 -1.940106 2.463048 + 12 1 0 -5.060335 -1.165432 0.884753 + 13 1 0 -2.828861 -3.235889 -0.340120 + 14 1 0 -0.401239 -2.871930 -0.645949 + 15 53 0 1.974281 -1.700611 1.107120 + 16 35 0 2.054890 0.250797 -2.376699 + 17 28 0 0.630118 -0.044800 -0.474481 + 18 7 0 0.460059 1.719286 0.571424 + 19 6 0 1.450648 2.365587 1.203784 + 20 6 0 1.169111 3.488655 1.993537 + 21 6 0 -0.136442 3.942837 2.103375 + 22 6 0 -1.137845 3.298706 1.385487 + 23 6 0 -0.799290 2.190372 0.610707 + 24 6 0 -1.773311 1.521274 -0.284319 + 25 6 0 -3.125382 1.863100 -0.316348 + 26 6 0 -3.940761 1.260179 -1.266637 + 27 6 0 -3.381292 0.360005 -2.161896 + 28 6 0 -2.020433 0.042214 -2.066371 + 29 7 0 -1.259102 0.606637 -1.119963 + 30 6 0 2.849591 1.879856 1.032353 + 31 1 0 1.986661 3.996569 2.507510 + 32 1 0 -0.372428 4.812733 2.720304 + 33 1 0 -2.160428 3.672191 1.410195 + 34 1 0 -3.538016 2.588391 0.383487 + 35 1 0 -5.003888 1.505875 -1.316568 + 36 1 0 -3.985896 -0.109030 -2.939873 + 37 6 0 -1.384685 -0.923728 -3.007846 + 38 1 0 3.007911 1.539622 -0.003015 + 39 1 0 3.042840 1.016107 1.686044 + 40 1 0 3.566813 2.672959 1.280888 + 41 1 0 -1.329585 -1.921421 -2.546436 + 42 1 0 -0.353276 -0.613057 -3.234550 + 43 1 0 -1.968407 -1.009547 -3.933806 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.409449 0.000000 + 3 C 2.420249 1.386092 0.000000 + 4 C 2.829573 2.438774 1.405850 0.000000 + 5 C 2.424876 2.783662 2.398734 1.399240 0.000000 + 6 C 1.407923 2.421440 2.779798 2.436367 1.392155 + 7 H 2.170908 1.091635 2.151865 3.424177 3.875012 + 8 H 3.406930 2.142287 1.094415 2.163065 3.393306 + 9 C 4.325775 3.809448 2.528226 1.498974 2.528940 + 10 H 4.859955 4.586279 3.420037 2.161469 2.673940 + 11 H 4.866413 4.094913 2.730815 2.163538 3.372632 + 12 H 4.783297 4.248515 3.001051 2.154407 3.112843 + 13 H 3.410909 3.877649 3.394871 2.158184 1.094271 + 14 H 2.168533 3.412071 3.871410 3.423032 2.159554 + 15 I 2.301349 3.212792 4.476670 5.013726 4.438370 + 16 Br 4.279479 5.334403 6.362660 6.583770 5.810070 + 17 Ni 2.046658 2.947630 4.007555 4.419346 3.909370 + 18 N 3.130484 3.108101 4.124780 5.008968 5.059041 + 19 C 4.077090 3.962318 5.081037 6.123438 6.221231 + 20 C 5.140221 4.695077 5.624607 6.797549 7.136535 + 21 C 5.401091 4.712164 5.331456 6.489658 7.041058 + 22 C 4.717723 4.029539 4.437884 5.443226 6.019876 + 23 C 3.546644 3.169018 3.765771 4.621279 4.941409 + 24 C 3.396927 3.224319 3.449099 3.874891 4.099590 + 25 C 4.419641 4.022191 3.765249 3.989505 4.481004 + 26 C 4.949998 4.774340 4.316786 4.070401 4.383838 + 27 C 4.636710 4.855673 4.564455 4.060911 3.915400 + 28 C 3.658044 4.185608 4.276665 3.935289 3.478339 + 29 N 2.919632 3.316139 3.709889 3.822827 3.571602 + 30 C 4.471544 4.686109 5.975728 6.945743 6.812803 + 31 H 6.002279 5.572371 6.551001 7.771878 8.102758 + 32 H 6.401430 5.594535 6.087863 7.278437 7.949595 + 33 H 5.354165 4.552800 4.644706 5.545079 6.277569 + 34 H 5.102319 4.441356 4.085879 4.504065 5.236712 + 35 H 5.912289 5.620379 4.967314 4.630470 5.086776 + 36 H 5.437424 5.748791 5.359091 4.625385 4.351787 + 37 C 4.034415 4.948297 5.183190 4.658474 3.769739 + 38 H 4.433561 4.946032 6.232536 7.020245 6.688563 + 39 H 4.139994 4.364124 5.718445 6.713705 6.559329 + 40 H 5.553053 5.681394 6.946156 7.976068 7.895997 + 41 H 3.610164 4.644183 4.846042 4.172105 3.055203 + 42 H 4.147084 5.188812 5.685170 5.366516 4.451197 + 43 H 5.084892 5.944754 6.034627 5.360013 4.490357 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.413050 0.000000 + 8 H 3.873988 2.463985 0.000000 + 9 C 3.813373 4.678945 2.733120 0.000000 + 10 H 4.058511 5.536862 3.754873 1.099498 0.000000 + 11 H 4.554906 4.799596 2.546000 1.100443 1.780520 + 12 H 4.333904 5.057695 3.082157 1.104404 1.774665 + 13 H 2.148173 4.968804 4.303213 2.739185 2.443242 + 14 H 1.092551 4.316873 4.965233 4.687464 4.747267 + 15 I 3.148592 3.297562 5.308135 6.504726 6.945163 + 16 Br 4.651414 5.552980 7.227298 7.903588 8.318202 + 17 Ni 2.807251 3.234906 4.854680 5.810418 6.369456 + 18 N 4.278617 2.792517 4.561807 6.253780 7.075241 + 19 C 5.355367 3.326319 5.382123 7.381410 8.239309 + 20 C 6.441930 3.887286 5.660585 7.906396 8.861989 + 21 C 6.599715 3.984634 5.176555 7.394218 8.412053 + 22 C 5.740365 3.578399 4.340092 6.262026 7.264511 + 23 C 4.514667 2.967711 4.010948 5.638645 6.543065 + 24 C 3.920993 3.506504 3.861511 4.754337 5.559946 + 25 C 4.709499 4.367455 3.931246 4.430048 5.256591 + 26 C 4.841477 5.351635 4.605125 4.235263 4.839792 + 27 C 4.250821 5.590975 5.136094 4.413172 4.781742 + 28 C 3.360830 4.906836 5.045268 4.729346 5.115135 + 29 N 3.161150 3.836766 4.429761 4.864350 5.465005 + 30 C 5.719673 4.092055 6.412795 8.322378 9.085696 + 31 H 7.346585 4.677100 6.544312 8.896644 9.856070 + 32 H 7.595079 4.817087 5.769008 8.059142 9.113815 + 33 H 6.225951 4.222162 4.381958 6.117412 7.142466 + 34 H 5.532249 4.596885 3.956211 4.776329 5.702394 + 35 H 5.733683 6.187333 5.093581 4.445149 4.994219 + 36 H 4.820001 6.560795 5.946922 4.760101 4.906549 + 37 C 3.424440 5.740254 6.101382 5.514947 5.657102 + 38 H 5.510161 4.573839 6.814932 8.423980 9.100941 + 39 H 5.422496 3.735612 6.179048 8.134737 8.860328 + 40 H 6.815548 4.988330 7.293104 9.325219 10.122453 + 41 H 2.699924 5.544557 5.849264 5.079682 5.091225 + 42 H 3.781729 5.845615 6.618855 6.383047 6.590729 + 43 H 4.354518 6.764886 6.909055 5.996645 6.016090 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773425 0.000000 + 13 H 3.678860 3.281248 0.000000 + 14 H 5.489245 5.192530 2.473731 0.000000 + 15 I 6.940399 7.058448 5.246118 3.176213 0.000000 + 16 Br 8.694804 7.954194 6.336849 4.333531 3.993931 + 17 Ni 6.481828 5.956895 4.708040 3.014259 2.655172 + 18 N 6.703334 6.236548 6.016783 4.827328 3.778297 + 19 C 7.716749 7.413689 7.216257 5.855132 4.100914 + 20 C 8.103035 7.854675 8.163898 7.063280 5.325646 + 21 C 7.533302 7.198902 8.046981 7.353227 6.107060 + 22 C 6.498056 5.963656 6.966935 6.538048 5.895420 + 23 C 6.060019 5.430749 5.870907 5.231112 4.804047 + 24 C 5.372271 4.403368 4.873182 4.616665 5.134305 + 25 C 5.008881 3.789287 5.107659 5.472669 6.382229 + 26 C 4.993982 3.430090 4.723282 5.476112 7.027710 + 27 C 5.364145 3.798449 4.068723 4.650185 6.604147 + 28 C 5.685822 4.405514 3.792025 3.623758 5.391310 + 29 N 5.662337 4.648494 4.223424 3.614007 4.553905 + 30 C 8.694073 8.477175 7.765265 5.997004 3.686665 + 31 H 9.038136 8.884804 9.143670 7.926073 5.866779 + 32 H 8.094479 7.815637 8.954361 8.389668 7.108660 + 33 H 6.302633 5.664640 7.157651 7.081524 6.786359 + 34 H 5.147459 4.081655 5.911747 6.380769 7.021723 + 35 H 5.117730 3.461919 5.307403 6.387432 8.052990 + 36 H 5.766611 4.110738 4.227847 5.073999 7.378007 + 37 C 6.543794 5.359212 3.814249 3.215776 5.368346 + 38 H 8.921548 8.555820 7.548977 5.612259 3.577694 + 39 H 8.443674 8.429866 7.527396 5.693567 2.976160 + 40 H 9.651606 9.450812 8.857019 7.085473 4.657731 + 41 H 6.110264 5.124752 2.973800 2.318868 4.930797 + 42 H 7.365344 6.279347 4.624445 3.435937 5.044838 + 43 H 7.068513 5.727376 4.314111 4.090781 6.436869 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.394950 0.000000 + 18 N 3.659423 2.057873 0.000000 + 19 C 4.202058 3.049558 1.341212 0.000000 + 20 C 5.510652 4.343608 2.378197 1.401519 0.000000 + 21 C 6.205171 4.809803 2.765296 2.411605 1.386655 + 22 C 5.799771 4.214761 2.389679 2.757540 2.393293 + 23 C 4.564306 2.866503 1.345150 2.333381 2.733562 + 24 C 4.543929 2.874930 2.399885 3.649826 4.209164 + 25 C 5.803428 4.215314 3.696513 4.848025 5.140103 + 26 C 6.180527 4.819068 4.791291 6.032595 6.457989 + 27 C 5.441520 4.370658 4.906594 6.220756 6.911023 + 28 C 4.092441 3.093074 3.990411 5.304751 6.207576 + 29 N 3.562099 2.100041 2.655993 3.979504 4.888367 + 30 C 3.860960 3.301653 2.438873 1.490759 2.517166 + 31 H 6.155563 5.202417 3.356331 2.155717 1.091116 + 32 H 7.258276 5.899778 3.857477 3.407634 2.158174 + 33 H 6.619320 5.015493 3.374066 3.845737 3.385233 + 34 H 6.660599 5.004313 4.095763 5.060564 5.055668 + 35 H 7.247444 5.903874 5.784875 6.982286 7.279707 + 36 H 6.077643 5.233534 5.953022 7.269776 7.990993 + 37 C 3.688975 3.354085 4.816616 6.049507 7.141767 + 38 H 2.864209 2.895958 2.617978 2.136270 3.341577 + 39 H 4.250603 3.408023 2.899585 2.142135 3.117516 + 40 H 4.640120 4.369406 3.326372 2.139761 2.631008 + 41 H 4.025173 3.413963 5.116506 6.338161 7.491579 + 42 H 2.698410 2.984621 4.537266 5.641389 6.817228 + 43 H 4.494437 4.432832 5.800093 7.033939 8.075347 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390352 0.000000 + 23 C 2.395529 1.394025 0.000000 + 24 C 3.774174 2.520185 1.482390 0.000000 + 25 C 4.371971 2.984545 2.525319 1.394979 0.000000 + 26 C 5.746866 4.364136 3.776045 2.393942 1.389750 + 27 C 6.446571 5.123762 4.207648 2.731198 2.393915 + 28 C 6.012576 4.826906 3.643147 2.329034 2.756650 + 29 N 4.772893 3.679568 2.390578 1.341370 2.389037 + 30 C 3.784095 4.247057 3.686264 4.820107 6.125323 + 31 H 2.161892 3.392416 3.823838 5.297054 6.217624 + 32 H 1.092250 2.158675 3.392549 4.671610 5.049787 + 33 H 2.156448 1.088934 2.165101 2.765443 2.680465 + 34 H 4.045151 2.696177 2.776809 2.167692 1.089075 + 35 H 6.428595 5.045952 4.675635 3.391519 2.157970 + 36 H 7.527966 6.199419 5.296067 3.821700 3.393032 + 37 C 7.167018 6.098463 4.809806 3.680580 4.247422 + 38 H 4.483222 4.712707 3.910871 4.789525 6.149805 + 39 H 4.341399 4.772706 4.158992 5.228081 6.540178 + 40 H 4.000396 4.747242 4.443523 5.682708 6.927662 + 41 H 7.578513 6.538082 5.211105 4.143213 4.745606 + 42 H 7.021156 6.104276 4.779555 3.908419 4.725657 + 43 H 8.020584 6.895343 5.679693 4.445433 4.762005 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.387375 0.000000 + 28 C 2.410534 1.400733 0.000000 + 29 N 2.764041 2.377003 1.339360 0.000000 + 30 C 7.195709 7.164990 6.057735 4.809877 0.000000 + 31 H 7.540977 7.990173 7.253559 5.931710 2.720517 + 32 H 6.422564 7.260573 6.956007 5.764121 4.672511 + 33 H 4.019056 5.022043 5.028204 4.075746 5.334372 + 34 H 2.156214 3.386627 3.845501 3.373598 6.459457 + 35 H 1.092291 2.158799 3.406686 3.856255 8.205756 + 36 H 2.162520 1.091232 2.156137 3.355541 8.152186 + 37 C 3.786131 2.519929 1.491172 2.433493 6.489406 + 38 H 7.068159 6.846472 5.637722 4.508374 1.101277 + 39 H 7.586078 7.517086 6.376976 5.152480 1.100326 + 40 H 8.052918 8.091890 7.024406 5.772627 1.097811 + 41 H 4.310303 3.092293 2.136257 2.903596 6.687522 + 42 H 4.500195 3.356534 2.138560 2.603777 5.888925 + 43 H 4.019407 2.647940 2.143880 3.321577 7.498299 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505336 0.000000 + 33 H 4.302054 2.492823 0.000000 + 34 H 6.084119 4.519885 2.031379 0.000000 + 35 H 8.348348 6.977254 4.495934 2.492149 0.000000 + 36 H 9.066497 8.325774 6.045912 4.303649 2.505862 + 37 C 8.123697 8.169661 6.422097 5.336006 4.675684 + 38 H 3.658179 5.436581 5.766866 6.640668 8.118835 + 39 H 3.267028 5.210385 5.848493 6.890312 8.602639 + 40 H 2.398630 4.708309 5.815193 7.161779 9.031378 + 41 H 8.459460 8.602531 6.901719 5.813779 5.172952 + 42 H 7.726268 8.056045 6.572884 5.786367 5.458638 + 43 H 9.066108 8.984614 7.107312 5.835054 4.731958 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.726656 0.000000 + 38 H 7.762508 5.864470 0.000000 + 39 H 8.489298 6.737844 1.768674 0.000000 + 40 H 9.088328 7.473067 1.801452 1.784336 0.000000 + 41 H 3.239682 1.100603 6.104235 6.757297 7.728612 + 42 H 3.679241 1.100780 5.135604 6.196776 6.823062 + 43 H 2.422622 1.097951 6.834700 7.797345 8.449411 + 41 42 43 + 41 H 0.000000 + 42 H 1.771580 0.000000 + 43 H 1.778876 1.804109 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 4.19D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.254357 -1.255038 -0.907850 + 2 6 0 0.921007 -0.582026 -1.951488 + 3 6 0 2.271639 -0.806415 -2.167579 + 4 6 0 2.998156 -1.736678 -1.403907 + 5 6 0 2.293332 -2.487517 -0.456629 + 6 6 0 0.935598 -2.282269 -0.227442 + 7 1 0 0.382802 0.146661 -2.560601 + 8 1 0 2.785068 -0.238981 -2.949981 + 9 6 0 4.474949 -1.906890 -1.596347 + 10 1 0 4.821569 -2.884454 -1.231492 + 11 1 0 4.761475 -1.816610 -2.654992 + 12 1 0 5.034223 -1.132841 -1.041577 + 13 1 0 2.818349 -3.257755 0.116538 + 14 1 0 0.400600 -2.899596 0.498058 + 15 53 0 -2.006810 -1.620120 -1.131559 + 16 35 0 -1.996194 0.133162 2.456947 + 17 28 0 -0.616844 -0.062264 0.508874 + 18 7 0 -0.459649 1.756858 -0.440296 + 19 6 0 -1.460317 2.442474 -1.012521 + 20 6 0 -1.189831 3.606678 -1.744452 + 21 6 0 0.115681 4.059884 -1.858721 + 22 6 0 1.129116 3.371582 -1.201251 + 23 6 0 0.801380 2.223210 -0.482129 + 24 6 0 1.791307 1.500179 0.351386 + 25 6 0 3.145849 1.833020 0.371365 + 26 6 0 3.978844 1.173742 1.267398 + 27 6 0 3.434281 0.227526 2.123514 + 28 6 0 2.069660 -0.077714 2.041703 + 29 7 0 1.290548 0.542645 1.146146 + 30 6 0 -2.857990 1.954774 -0.836388 + 31 1 0 -2.015678 4.146636 -2.210237 + 32 1 0 0.342984 4.961846 -2.431266 + 33 1 0 2.153169 3.740834 -1.228549 + 34 1 0 3.546973 2.594389 -0.296093 + 35 1 0 5.044334 1.411021 1.306517 + 36 1 0 4.053477 -0.287378 2.859896 + 37 6 0 1.449481 -1.091811 2.942025 + 38 1 0 -2.994864 1.557778 0.181684 + 39 1 0 -3.071382 1.130015 -1.532775 + 40 1 0 -3.575742 2.764085 -1.023569 + 41 1 0 1.377735 -2.061767 2.426891 + 42 1 0 0.425430 -0.789280 3.209444 + 43 1 0 2.053534 -1.232305 3.848048 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1824797 0.1427858 0.1328690 + Leave Link 202 at Thu Nov 9 17:34:27 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3695.1173450993 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0710146278 Hartrees. + Nuclear repulsion after empirical dispersion term = 3695.0463304715 Hartrees. + No density basis found on file 724. + Leave Link 301 at Thu Nov 9 17:34:27 2023, MaxMem= 4718592000 cpu: 0.8 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24493 LenP2D= 63973. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.36D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Thu Nov 9 17:34:27 2023, MaxMem= 4718592000 cpu: 22.0 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Nov 9 17:34:28 2023, MaxMem= 4718592000 cpu: 2.1 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999849 -0.016719 -0.004714 0.000645 Ang= -1.99 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0146 S= 0.6246 + Generating alternative initial guess. + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -5223.57809460657 + Leave Link 401 at Thu Nov 9 17:34:29 2023, MaxMem= 4718592000 cpu: 53.0 elap: 1.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.23425688163 + DIIS: error= 7.46D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.23425688163 IErMin= 1 ErrMin= 7.46D-04 + ErrMax= 7.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-03 BMatP= 3.47D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.46D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.547 Goal= None Shift= 0.000 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=9.19D-05 MaxDP=3.06D-03 OVMax= 8.47D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 9.19D-05 CP: 1.00D+00 + E= -5223.23542194866 Delta-E= -0.001165067033 Rises=F Damp=F + DIIS: error= 1.12D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.23542194866 IErMin= 2 ErrMin= 1.12D-04 + ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-05 BMatP= 3.47D-03 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 + Coeff-Com: -0.417D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.416D-01 0.104D+01 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=2.57D-05 MaxDP=1.04D-03 DE=-1.17D-03 OVMax= 2.54D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.51D-05 CP: 1.00D+00 1.06D+00 + E= -5223.23542820636 Delta-E= -0.000006257702 Rises=F Damp=F + DIIS: error= 1.16D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -5223.23542820636 IErMin= 2 ErrMin= 1.12D-04 + ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 6.67D-05 + IDIUse=3 WtCom= 4.81D-01 WtEn= 5.19D-01 + Coeff-Com: -0.374D-01 0.604D+00 0.434D+00 + Coeff-En: 0.000D+00 0.403D+00 0.597D+00 + Coeff: -0.180D-01 0.500D+00 0.518D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=1.83D-05 MaxDP=9.39D-04 DE=-6.26D-06 OVMax= 2.73D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.09D-05 CP: 1.00D+00 1.09D+00 4.32D-01 + E= -5223.23544592922 Delta-E= -0.000017722861 Rises=F Damp=F + DIIS: error= 7.34D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.23544592922 IErMin= 4 ErrMin= 7.34D-05 + ErrMax= 7.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-05 BMatP= 6.67D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.154D-01 0.201D+00 0.357D+00 0.457D+00 + Coeff: -0.154D-01 0.201D+00 0.357D+00 0.457D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=7.06D-06 MaxDP=4.11D-04 DE=-1.77D-05 OVMax= 1.46D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.80D-06 CP: 1.00D+00 1.10D+00 6.07D-01 7.54D-01 + E= -5223.23545372500 Delta-E= -0.000007795779 Rises=F Damp=F + DIIS: error= 3.55D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.23545372500 IErMin= 5 ErrMin= 3.55D-05 + ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-06 BMatP= 3.15D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.668D-02 0.635D-01 0.226D+00 0.381D+00 0.336D+00 + Coeff: -0.668D-02 0.635D-01 0.226D+00 0.381D+00 0.336D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=2.22D-06 MaxDP=1.35D-04 DE=-7.80D-06 OVMax= 3.97D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.84D-06 CP: 1.00D+00 1.10D+00 6.33D-01 8.25D-01 8.61D-01 + E= -5223.23545472040 Delta-E= -0.000000995396 Rises=F Damp=F + DIIS: error= 3.15D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.23545472040 IErMin= 6 ErrMin= 3.15D-05 + ErrMax= 3.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 6.41D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.189D-02-0.517D-01 0.604D-01 0.193D+00 0.326D+00 0.470D+00 + Coeff: 0.189D-02-0.517D-01 0.604D-01 0.193D+00 0.326D+00 0.470D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=2.58D-06 MaxDP=2.40D-04 DE=-9.95D-07 OVMax= 1.07D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.59D-06 CP: 1.00D+00 1.10D+00 6.54D-01 9.77D-01 1.06D+00 + CP: 9.41D-01 + E= -5223.23545550571 Delta-E= -0.000000785310 Rises=F Damp=F + DIIS: error= 1.38D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.23545550571 IErMin= 7 ErrMin= 1.38D-05 + ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-07 BMatP= 2.33D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.241D-02-0.415D-01-0.120D-01 0.209D-01-0.243D-02 0.382D+00 + Coeff-Com: 0.651D+00 + Coeff: 0.241D-02-0.415D-01-0.120D-01 0.209D-01-0.243D-02 0.382D+00 + Coeff: 0.651D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=1.87D-06 MaxDP=1.32D-04 DE=-7.85D-07 OVMax= 6.85D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 8.93D-07 CP: 1.00D+00 1.10D+00 6.76D-01 1.06D+00 1.26D+00 + CP: 1.25D+00 1.40D+00 + E= -5223.23545596591 Delta-E= -0.000000460203 Rises=F Damp=F + DIIS: error= 1.01D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.23545596591 IErMin= 8 ErrMin= 1.01D-05 + ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-07 BMatP= 9.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.691D-03 0.465D-02-0.525D-01-0.129D+00-0.353D+00 0.111D+00 + Coeff-Com: 0.487D+00 0.932D+00 + Coeff: 0.691D-03 0.465D-02-0.525D-01-0.129D+00-0.353D+00 0.111D+00 + Coeff: 0.487D+00 0.932D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=2.86D-06 MaxDP=2.32D-04 DE=-4.60D-07 OVMax= 1.09D-03 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 6.78D-07 CP: 1.00D+00 1.11D+00 7.01D-01 1.18D+00 1.52D+00 + CP: 2.00D+00 2.24D+00 1.36D+00 + E= -5223.23545649541 Delta-E= -0.000000529493 Rises=F Damp=F + DIIS: error= 5.52D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.23545649541 IErMin= 9 ErrMin= 5.52D-06 + ErrMax= 5.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 4.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-02 0.289D-01-0.261D-01-0.978D-01-0.258D+00-0.100D+00 + Coeff-Com: -0.969D-01 0.659D+00 0.892D+00 + Coeff: -0.101D-02 0.289D-01-0.261D-01-0.978D-01-0.258D+00-0.100D+00 + Coeff: -0.969D-01 0.659D+00 0.892D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=2.38D-06 MaxDP=2.11D-04 DE=-5.29D-07 OVMax= 9.34D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.81D-07 CP: 1.00D+00 1.11D+00 7.17D-01 1.28D+00 1.76D+00 + CP: 2.48D+00 3.00D+00 2.14D+00 1.39D+00 + E= -5223.23545674862 Delta-E= -0.000000253211 Rises=F Damp=F + DIIS: error= 4.65D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.23545674862 IErMin=10 ErrMin= 4.65D-06 + ErrMax= 4.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-08 BMatP= 1.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.699D-03 0.128D-01 0.282D-02-0.856D-02-0.329D-01-0.626D-01 + Coeff-Com: -0.203D+00 0.705D-01 0.438D+00 0.784D+00 + Coeff: -0.699D-03 0.128D-01 0.282D-02-0.856D-02-0.329D-01-0.626D-01 + Coeff: -0.203D+00 0.705D-01 0.438D+00 0.784D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=9.64D-07 MaxDP=9.28D-05 DE=-2.53D-07 OVMax= 3.34D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 5.49D-07 CP: 1.00D+00 1.11D+00 7.22D-01 1.31D+00 1.83D+00 + CP: 2.69D+00 3.00D+00 2.47D+00 1.89D+00 1.32D+00 + E= -5223.23545681814 Delta-E= -0.000000069524 Rises=F Damp=F + DIIS: error= 3.62D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.23545681814 IErMin=11 ErrMin= 3.62D-06 + ErrMax= 3.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 3.62D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.842D-04-0.723D-02 0.156D-01 0.462D-01 0.112D+00 0.113D-01 + Coeff-Com: -0.811D-01-0.288D+00-0.189D+00 0.508D+00 0.873D+00 + Coeff: 0.842D-04-0.723D-02 0.156D-01 0.462D-01 0.112D+00 0.113D-01 + Coeff: -0.811D-01-0.288D+00-0.189D+00 0.508D+00 0.873D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=7.37D-07 MaxDP=8.49D-05 DE=-6.95D-08 OVMax= 2.27D-04 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 2.39D-07 CP: 1.00D+00 1.11D+00 7.24D-01 1.32D+00 1.88D+00 + CP: 2.81D+00 3.00D+00 2.75D+00 2.28D+00 2.01D+00 + CP: 1.57D+00 + E= -5223.23545686269 Delta-E= -0.000000044549 Rises=F Damp=F + DIIS: error= 3.37D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.23545686269 IErMin=12 ErrMin= 3.37D-06 + ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-09 BMatP= 1.86D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.320D-03-0.935D-02 0.865D-02 0.311D-01 0.777D-01 0.320D-01 + Coeff-Com: 0.384D-01-0.196D+00-0.294D+00-0.246D-01 0.525D+00 0.811D+00 + Coeff: 0.320D-03-0.935D-02 0.865D-02 0.311D-01 0.777D-01 0.320D-01 + Coeff: 0.384D-01-0.196D+00-0.294D+00-0.246D-01 0.525D+00 0.811D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=4.53D-07 MaxDP=6.37D-05 DE=-4.45D-08 OVMax= 1.61D-04 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.88D-07 CP: 1.00D+00 1.11D+00 7.24D-01 1.33D+00 1.91D+00 + CP: 2.85D+00 3.00D+00 2.86D+00 2.57D+00 2.46D+00 + CP: 1.98D+00 1.16D+00 + E= -5223.23545688630 Delta-E= -0.000000023612 Rises=F Damp=F + DIIS: error= 2.56D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.23545688630 IErMin=13 ErrMin= 2.56D-06 + ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-09 BMatP= 9.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.963D-04 0.975D-03-0.736D-02-0.194D-01-0.534D-01 0.148D-01 + Coeff-Com: 0.638D-01 0.126D+00 0.152D-01-0.397D+00-0.409D+00 0.456D+00 + Coeff-Com: 0.121D+01 + Coeff: 0.963D-04 0.975D-03-0.736D-02-0.194D-01-0.534D-01 0.148D-01 + Coeff: 0.638D-01 0.126D+00 0.152D-01-0.397D+00-0.409D+00 0.456D+00 + Coeff: 0.121D+01 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=5.28D-07 MaxDP=8.07D-05 DE=-2.36D-08 OVMax= 2.15D-04 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 1.58D-07 CP: 1.00D+00 1.11D+00 7.26D-01 1.34D+00 1.92D+00 + CP: 2.90D+00 3.00D+00 3.00D+00 2.84D+00 2.94D+00 + CP: 2.39D+00 1.96D+00 2.12D+00 + E= -5223.23545690780 Delta-E= -0.000000021499 Rises=F Damp=F + DIIS: error= 1.94D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.23545690780 IErMin=14 ErrMin= 1.94D-06 + ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 5.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.115D-03 0.560D-02-0.890D-02-0.279D-01-0.708D-01-0.808D-02 + Coeff-Com: 0.183D-01 0.177D+00 0.166D+00-0.233D+00-0.529D+00-0.134D+00 + Coeff-Com: 0.714D+00 0.932D+00 + Coeff: -0.115D-03 0.560D-02-0.890D-02-0.279D-01-0.708D-01-0.808D-02 + Coeff: 0.183D-01 0.177D+00 0.166D+00-0.233D+00-0.529D+00-0.134D+00 + Coeff: 0.714D+00 0.932D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=3.70D-07 MaxDP=5.68D-05 DE=-2.15D-08 OVMax= 1.61D-04 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 1.66D-07 CP: 1.00D+00 1.11D+00 7.26D-01 1.34D+00 1.93D+00 + CP: 2.92D+00 3.00D+00 3.00D+00 2.99D+00 3.00D+00 + CP: 2.63D+00 2.50D+00 3.00D+00 1.52D+00 + E= -5223.23545691769 Delta-E= -0.000000009892 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.23545691769 IErMin=15 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 2.51D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.897D-04 0.233D-02-0.192D-02-0.688D-02-0.102D-01-0.148D-01 + Coeff-Com: -0.909D-02 0.329D-01 0.708D-01 0.410D-01-0.868D-01-0.236D+00 + Coeff-Com: -0.133D+00 0.444D+00 0.907D+00 + Coeff: -0.897D-04 0.233D-02-0.192D-02-0.688D-02-0.102D-01-0.148D-01 + Coeff: -0.909D-02 0.329D-01 0.708D-01 0.410D-01-0.868D-01-0.236D+00 + Coeff: -0.133D+00 0.444D+00 0.907D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=1.98D-07 MaxDP=2.73D-05 DE=-9.89D-09 OVMax= 9.25D-05 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 1.19D-07 CP: 1.00D+00 1.11D+00 7.26D-01 1.34D+00 1.93D+00 + CP: 2.93D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.73D+00 2.80D+00 3.00D+00 1.99D+00 1.62D+00 + E= -5223.23545692147 Delta-E= -0.000000003776 Rises=F Damp=F + DIIS: error= 9.71D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -5223.23545692147 IErMin=16 ErrMin= 9.71D-07 + ErrMax= 9.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-10 BMatP= 1.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.124D-04-0.163D-02 0.331D-02 0.103D-01 0.331D-01-0.683D-02 + Coeff-Com: -0.803D-02-0.762D-01-0.517D-01 0.140D+00 0.235D+00-0.567D-01 + Coeff-Com: -0.440D+00-0.261D+00 0.502D+00 0.979D+00 + Coeff: 0.124D-04-0.163D-02 0.331D-02 0.103D-01 0.331D-01-0.683D-02 + Coeff: -0.803D-02-0.762D-01-0.517D-01 0.140D+00 0.235D+00-0.567D-01 + Coeff: -0.440D+00-0.261D+00 0.502D+00 0.979D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=1.56D-07 MaxDP=1.92D-05 DE=-3.78D-09 OVMax= 7.20D-05 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 6.21D-08 CP: 1.00D+00 1.11D+00 7.26D-01 1.34D+00 1.93D+00 + CP: 2.93D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.77D+00 2.99D+00 3.00D+00 2.34D+00 2.14D+00 + CP: 1.72D+00 + E= -5223.23545692377 Delta-E= -0.000000002297 Rises=F Damp=F + DIIS: error= 6.27D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -5223.23545692377 IErMin=17 ErrMin= 6.27D-07 + ErrMax= 6.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 7.55D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.547D-04-0.194D-02 0.225D-02 0.801D-02 0.202D-01 0.323D-02 + Coeff-Com: 0.232D-02-0.510D-01-0.573D-01 0.335D-01 0.145D+00 0.107D+00 + Coeff-Com: -0.891D-01-0.386D+00-0.312D+00 0.399D+00 0.118D+01 + Coeff: 0.547D-04-0.194D-02 0.225D-02 0.801D-02 0.202D-01 0.323D-02 + Coeff: 0.232D-02-0.510D-01-0.573D-01 0.335D-01 0.145D+00 0.107D+00 + Coeff: -0.891D-01-0.386D+00-0.312D+00 0.399D+00 0.118D+01 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=1.42D-07 MaxDP=2.14D-05 DE=-2.30D-09 OVMax= 6.42D-05 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 5.30D-08 CP: 1.00D+00 1.11D+00 7.26D-01 1.34D+00 1.93D+00 + CP: 2.94D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.78D+00 3.00D+00 3.00D+00 2.67D+00 2.57D+00 + CP: 2.39D+00 1.82D+00 + E= -5223.23545692522 Delta-E= -0.000000001453 Rises=F Damp=F + DIIS: error= 3.60D-07 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -5223.23545692522 IErMin=18 ErrMin= 3.60D-07 + ErrMax= 3.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 3.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.281D-04-0.324D-03-0.495D-03-0.810D-03-0.379D-02 0.313D-02 + Coeff-Com: 0.872D-02 0.911D-02-0.689D-02-0.569D-01-0.386D-01 0.963D-01 + Coeff-Com: 0.184D+00-0.929D-01-0.448D+00-0.284D+00 0.689D+00 0.943D+00 + Coeff: 0.281D-04-0.324D-03-0.495D-03-0.810D-03-0.379D-02 0.313D-02 + Coeff: 0.872D-02 0.911D-02-0.689D-02-0.569D-01-0.386D-01 0.963D-01 + Coeff: 0.184D+00-0.929D-01-0.448D+00-0.284D+00 0.689D+00 0.943D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=1.00D-07 MaxDP=1.57D-05 DE=-1.45D-09 OVMax= 4.24D-05 + + Cycle 19 Pass 1 IDiag 1: + RMSU= 2.59D-08 CP: 1.00D+00 1.11D+00 7.25D-01 1.34D+00 1.93D+00 + CP: 2.94D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.79D+00 3.00D+00 3.00D+00 2.88D+00 2.84D+00 + CP: 2.82D+00 2.61D+00 1.61D+00 + E= -5223.23545692577 Delta-E= -0.000000000557 Rises=F Damp=F + DIIS: error= 1.88D-07 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -5223.23545692577 IErMin=19 ErrMin= 1.88D-07 + ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 2.54D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.816D-05 0.812D-03-0.164D-02-0.511D-02-0.132D-01-0.542D-03 + Coeff-Com: 0.598D-02 0.342D-01 0.257D-01-0.582D-01-0.105D+00 0.107D-01 + Coeff-Com: 0.177D+00 0.146D+00-0.153D+00-0.429D+00-0.160D+00 0.692D+00 + Coeff-Com: 0.832D+00 + Coeff: -0.816D-05 0.812D-03-0.164D-02-0.511D-02-0.132D-01-0.542D-03 + Coeff: 0.598D-02 0.342D-01 0.257D-01-0.582D-01-0.105D+00 0.107D-01 + Coeff: 0.177D+00 0.146D+00-0.153D+00-0.429D+00-0.160D+00 0.692D+00 + Coeff: 0.832D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=6.98D-08 MaxDP=1.09D-05 DE=-5.57D-10 OVMax= 2.98D-05 + + Cycle 20 Pass 1 IDiag 1: + RMSU= 2.40D-08 CP: 1.00D+00 1.11D+00 7.25D-01 1.34D+00 1.93D+00 + CP: 2.94D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.79D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 3.00D+00 2.18D+00 1.32D+00 + E= -5223.23545692607 Delta-E= -0.000000000295 Rises=F Damp=F + DIIS: error= 1.21D-07 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23545692607 IErMin=20 ErrMin= 1.21D-07 + ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-11 BMatP= 1.01D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D-04 0.376D-03-0.378D-03-0.143D-02-0.387D-02-0.472D-03 + Coeff-Com: -0.115D-02 0.895D-02 0.104D-01-0.273D-02-0.238D-01-0.237D-01 + Coeff-Com: 0.732D-02 0.735D-01 0.731D-01-0.644D-01-0.246D+00-0.302D-01 + Coeff-Com: 0.293D+00 0.932D+00 + Coeff: -0.108D-04 0.376D-03-0.378D-03-0.143D-02-0.387D-02-0.472D-03 + Coeff: -0.115D-02 0.895D-02 0.104D-01-0.273D-02-0.238D-01-0.237D-01 + Coeff: 0.732D-02 0.735D-01 0.731D-01-0.644D-01-0.246D+00-0.302D-01 + Coeff: 0.293D+00 0.932D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=2.76D-08 MaxDP=3.93D-06 DE=-2.95D-10 OVMax= 1.27D-05 + + Cycle 21 Pass 1 IDiag 1: + Restarting incremental Fock formation. + E= -5223.23545692616 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 8.80D-08 at cycle 21 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23545692616 IErMin=20 ErrMin= 8.80D-08 + ErrMax= 8.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 2.93D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.252D-03 0.674D-03 0.196D-02 0.456D-02 0.697D-03-0.385D-02 + Coeff-Com: -0.133D-01-0.822D-02 0.276D-01 0.412D-01-0.158D-01-0.841D-01 + Coeff-Com: -0.370D-01 0.108D+00 0.180D+00-0.439D-01-0.337D+00-0.259D+00 + Coeff-Com: 0.391D+00 0.105D+01 + Coeff: -0.252D-03 0.674D-03 0.196D-02 0.456D-02 0.697D-03-0.385D-02 + Coeff: -0.133D-01-0.822D-02 0.276D-01 0.412D-01-0.158D-01-0.841D-01 + Coeff: -0.370D-01 0.108D+00 0.180D+00-0.439D-01-0.337D+00-0.259D+00 + Coeff: 0.391D+00 0.105D+01 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=3.14D-06 DE=-8.91D-11 OVMax= 8.70D-06 + + Cycle 22 Pass 1 IDiag 1: + RMSU= 2.05D-08 CP: 1.00D+00 + E= -5223.23545692612 Delta-E= 0.000000000044 Rises=F Damp=F + DIIS: error= 5.69D-08 at cycle 22 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -5223.23545692616 IErMin=20 ErrMin= 5.69D-08 + ErrMax= 5.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-12 BMatP= 1.51D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.170D-03 0.401D-03 0.883D-03 0.130D-03-0.135D-02-0.281D-02 + Coeff-Com: -0.125D-02 0.749D-02 0.109D-01-0.306D-02-0.223D-01-0.196D-01 + Coeff-Com: 0.183D-01 0.752D-01 0.441D-01-0.110D+00-0.207D+00-0.205D+00 + Coeff-Com: 0.507D+00 0.907D+00 + Coeff: 0.170D-03 0.401D-03 0.883D-03 0.130D-03-0.135D-02-0.281D-02 + Coeff: -0.125D-02 0.749D-02 0.109D-01-0.306D-02-0.223D-01-0.196D-01 + Coeff: 0.183D-01 0.752D-01 0.441D-01-0.110D+00-0.207D+00-0.205D+00 + Coeff: 0.507D+00 0.907D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=1.35D-08 MaxDP=2.12D-06 DE= 4.37D-11 OVMax= 5.85D-06 + + Cycle 23 Pass 1 IDiag 1: + RMSU= 5.28D-09 CP: 1.00D+00 1.61D+00 + E= -5223.23545692615 Delta-E= -0.000000000031 Rises=F Damp=F + DIIS: error= 3.73D-08 at cycle 23 NSaved= 20. + NSaved=20 IEnMin=18 EnMin= -5223.23545692616 IErMin=20 ErrMin= 3.73D-08 + ErrMax= 3.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 5.92D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.503D-04-0.279D-04-0.649D-04 0.546D-03 0.692D-03-0.460D-03 + Coeff-Com: -0.375D-02-0.256D-02 0.806D-02 0.137D-01-0.893D-02-0.409D-01 + Coeff-Com: -0.189D-01 0.656D-01 0.795D-01-0.225D-01-0.306D+00-0.238D+00 + Coeff-Com: 0.469D+00 0.100D+01 + Coeff: -0.503D-04-0.279D-04-0.649D-04 0.546D-03 0.692D-03-0.460D-03 + Coeff: -0.375D-02-0.256D-02 0.806D-02 0.137D-01-0.893D-02-0.409D-01 + Coeff: -0.189D-01 0.656D-01 0.795D-01-0.225D-01-0.306D+00-0.238D+00 + Coeff: 0.469D+00 0.100D+01 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=1.18D-08 MaxDP=1.90D-06 DE=-3.09D-11 OVMax= 4.82D-06 + + Cycle 24 Pass 1 IDiag 1: + RMSU= 4.40D-09 CP: 1.00D+00 2.11D+00 1.65D+00 + E= -5223.23545692622 Delta-E= -0.000000000076 Rises=F Damp=F + DIIS: error= 2.14D-08 at cycle 24 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23545692622 IErMin=20 ErrMin= 2.14D-08 + ErrMax= 2.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 2.64D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-04-0.100D-03 0.264D-03 0.346D-03-0.108D-03-0.204D-02 + Coeff-Com: -0.213D-02 0.316D-02 0.853D-02 0.734D-03-0.191D-01-0.279D-01 + Coeff-Com: 0.132D-01 0.642D-01 0.585D-01-0.563D-01-0.293D+00-0.139D+00 + Coeff-Com: 0.472D+00 0.918D+00 + Coeff: 0.180D-04-0.100D-03 0.264D-03 0.346D-03-0.108D-03-0.204D-02 + Coeff: -0.213D-02 0.316D-02 0.853D-02 0.734D-03-0.191D-01-0.279D-01 + Coeff: 0.132D-01 0.642D-01 0.585D-01-0.563D-01-0.293D+00-0.139D+00 + Coeff: 0.472D+00 0.918D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=6.86D-09 MaxDP=1.12D-06 DE=-7.64D-11 OVMax= 2.53D-06 + + Cycle 25 Pass 1 IDiag 1: + RMSU= 2.08D-09 CP: 1.00D+00 2.37D+00 2.22D+00 1.57D+00 + E= -5223.23545692615 Delta-E= 0.000000000069 Rises=F Damp=F + DIIS: error= 1.40D-08 at cycle 25 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -5223.23545692622 IErMin=20 ErrMin= 1.40D-08 + ErrMax= 1.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-13 BMatP= 1.10D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.708D-04-0.592D-04 0.132D-03 0.264D-03-0.832D-04-0.786D-03 + Coeff-Com: -0.117D-02 0.338D-03 0.521D-02 0.449D-02-0.134D-01-0.214D-01 + Coeff-Com: 0.187D-01 0.544D-01 0.611D-01-0.118D+00-0.233D+00-0.379D-01 + Coeff-Com: 0.528D+00 0.753D+00 + Coeff: -0.708D-04-0.592D-04 0.132D-03 0.264D-03-0.832D-04-0.786D-03 + Coeff: -0.117D-02 0.338D-03 0.521D-02 0.449D-02-0.134D-01-0.214D-01 + Coeff: 0.187D-01 0.544D-01 0.611D-01-0.118D+00-0.233D+00-0.379D-01 + Coeff: 0.528D+00 0.753D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=3.52D-09 MaxDP=5.64D-07 DE= 6.91D-11 OVMax= 1.20D-06 + + SCF Done: E(UPBE1PBE) = -5223.23545693 A.U. after 25 cycles + NFock= 25 Conv=0.35D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 1.0068 S= 0.6211 + = 0.00000000000 + KE= 5.024882703832D+03 PE=-1.973170168778D+04 EE= 5.788537196553D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.0068, after 0.7557 + Leave Link 502 at Thu Nov 9 17:36:53 2023, MaxMem= 4718592000 cpu: 5144.9 elap: 144.3 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24493 LenP2D= 63973. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Thu Nov 9 17:36:55 2023, MaxMem= 4718592000 cpu: 35.1 elap: 1.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Nov 9 17:36:55 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Thu Nov 9 17:37:10 2023, MaxMem= 4718592000 cpu: 548.3 elap: 15.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 3.19308490D+00 1.73928653D+00-1.69165689D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003370736 -0.000444122 0.000780932 + 2 6 0.000029962 -0.000011683 -0.000032312 + 3 6 -0.000023929 -0.000002585 0.000029613 + 4 6 0.000022288 -0.000005298 -0.000022580 + 5 6 -0.000014444 -0.000024387 0.000022727 + 6 6 0.000076436 0.000021722 -0.000037595 + 7 1 -0.000025162 -0.000000895 0.000018689 + 8 1 0.000011120 -0.000005526 0.000000063 + 9 6 -0.000025000 -0.000019945 0.000030293 + 10 1 0.000005310 0.000013441 -0.000005467 + 11 1 0.000011229 -0.000000938 -0.000017286 + 12 1 0.000010714 0.000003171 -0.000006152 + 13 1 0.000008809 -0.000001109 0.000008252 + 14 1 -0.000010126 -0.000000505 -0.000007978 + 15 53 0.002921659 -0.000858998 0.000651752 + 16 35 0.000020793 -0.000017639 0.000001670 + 17 28 0.000305524 0.001383366 -0.001393182 + 18 7 0.000061335 0.000092791 -0.000030631 + 19 6 -0.000056099 0.000006005 0.000005824 + 20 6 0.000036484 -0.000031025 0.000023208 + 21 6 -0.000024704 -0.000003586 -0.000016083 + 22 6 -0.000013164 -0.000000090 0.000026443 + 23 6 0.000003453 -0.000048158 -0.000022431 + 24 6 0.000035518 -0.000012407 -0.000001069 + 25 6 -0.000015401 0.000011836 -0.000013151 + 26 6 0.000003366 0.000019278 0.000033494 + 27 6 0.000008309 -0.000032160 0.000001059 + 28 6 -0.000044138 0.000030992 -0.000003573 + 29 7 0.000038155 -0.000055692 -0.000008459 + 30 6 -0.000001745 -0.000029509 -0.000034831 + 31 1 -0.000007671 0.000007863 -0.000000839 + 32 1 -0.000004936 -0.000003980 0.000009904 + 33 1 0.000001000 0.000012262 0.000009036 + 34 1 -0.000008330 -0.000003607 0.000003212 + 35 1 -0.000002311 0.000004957 0.000003731 + 36 1 0.000008219 0.000004707 -0.000002164 + 37 6 0.000032364 0.000022722 -0.000030268 + 38 1 0.000005264 0.000008838 0.000007730 + 39 1 0.000001340 0.000001225 0.000020809 + 40 1 0.000009056 0.000002469 -0.000007801 + 41 1 -0.000001509 -0.000022947 0.000012999 + 42 1 -0.000024526 -0.000006653 -0.000005055 + 43 1 0.000006222 -0.000004199 -0.000002532 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003370736 RMS 0.000447888 + Leave Link 716 at Thu Nov 9 17:37:10 2023, MaxMem= 4718592000 cpu: 0.6 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002281939 RMS 0.000190749 + Search for a saddle point. + Step number 3 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + ITU= 0 0 0 + Eigenvalues --- -0.00510 0.00018 0.00056 0.00131 0.00344 + Eigenvalues --- 0.00380 0.00773 0.00933 0.01147 0.01253 + Eigenvalues --- 0.01516 0.01538 0.01573 0.01635 0.01727 + Eigenvalues --- 0.01812 0.01870 0.01977 0.02056 0.02083 + Eigenvalues --- 0.02205 0.02267 0.02314 0.02340 0.02353 + Eigenvalues --- 0.02370 0.02423 0.02447 0.02528 0.02571 + Eigenvalues --- 0.02754 0.02887 0.02911 0.02979 0.03738 + Eigenvalues --- 0.04220 0.04587 0.05071 0.05244 0.05270 + Eigenvalues --- 0.05459 0.05561 0.05603 0.05655 0.05912 + Eigenvalues --- 0.07685 0.07762 0.10482 0.10655 0.10944 + Eigenvalues --- 0.11091 0.11347 0.11415 0.11530 0.11781 + Eigenvalues --- 0.11903 0.11920 0.12069 0.12257 0.12304 + Eigenvalues --- 0.12384 0.13102 0.13630 0.13793 0.14079 + Eigenvalues --- 0.14127 0.14243 0.14840 0.15291 0.16024 + Eigenvalues --- 0.17565 0.17682 0.19004 0.19252 0.19272 + Eigenvalues --- 0.19442 0.19747 0.20003 0.20257 0.21406 + Eigenvalues --- 0.24576 0.25181 0.29736 0.30453 0.31441 + Eigenvalues --- 0.32854 0.32958 0.33570 0.33824 0.33899 + Eigenvalues --- 0.34338 0.34425 0.34673 0.34895 0.35075 + Eigenvalues --- 0.35146 0.35306 0.35762 0.35857 0.36092 + Eigenvalues --- 0.36316 0.36515 0.36584 0.36623 0.36900 + Eigenvalues --- 0.36990 0.37147 0.37900 0.40418 0.41482 + Eigenvalues --- 0.42595 0.45444 0.46189 0.46797 0.46904 + Eigenvalues --- 0.47277 0.49149 0.50037 0.51623 0.52401 + Eigenvalues --- 0.52626 0.57289 0.57579 + Eigenvectors required to have negative eigenvalues: + R3 D5 D6 A27 D11 + 1 0.42340 0.30578 0.27480 0.24488 -0.24053 + D12 D14 D15 R17 D51 + 1 -0.22283 -0.20090 -0.20001 -0.19522 0.17841 + RFO step: Lambda0=1.560854082D-04 Lambda=-2.12957376D-04. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.449 + Iteration 1 RMS(Cart)= 0.02531603 RMS(Int)= 0.00014685 + Iteration 2 RMS(Cart)= 0.00031018 RMS(Int)= 0.00002604 + Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002604 + ITry= 1 IFail=0 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66347 0.00002 0.00000 -0.00012 -0.00011 2.66336 + R2 2.66059 0.00000 0.00000 -0.00032 -0.00031 2.66028 + R3 4.34892 0.00228 0.00000 -0.00567 -0.00565 4.34326 + R4 3.86762 0.00148 0.00000 0.01254 0.01251 3.88014 + R5 2.61933 0.00001 0.00000 -0.00042 -0.00042 2.61891 + R6 2.06289 -0.00000 0.00000 -0.00001 -0.00001 2.06289 + R7 2.65667 -0.00002 0.00000 0.00055 0.00055 2.65722 + R8 2.06814 -0.00001 0.00000 -0.00002 -0.00002 2.06812 + R9 2.64418 -0.00003 0.00000 -0.00030 -0.00031 2.64387 + R10 2.83265 0.00000 0.00000 -0.00012 -0.00012 2.83253 + R11 2.63079 0.00001 0.00000 0.00044 0.00044 2.63123 + R12 2.06787 -0.00001 0.00000 -0.00000 -0.00000 2.06787 + R13 2.06462 -0.00000 0.00000 0.00001 0.00001 2.06463 + R14 2.07775 -0.00001 0.00000 -0.00007 -0.00007 2.07768 + R15 2.07954 -0.00002 0.00000 0.00002 0.00002 2.07956 + R16 2.08702 0.00000 0.00000 0.00004 0.00004 2.08706 + R17 5.01755 0.00103 0.00000 0.02738 0.02738 5.04493 + R18 4.52580 0.00001 0.00000 -0.00397 -0.00397 4.52183 + R19 3.88882 -0.00001 0.00000 -0.00167 -0.00165 3.88717 + R20 3.96850 -0.00003 0.00000 0.00303 0.00305 3.97155 + R21 2.53452 -0.00004 0.00000 -0.00002 -0.00001 2.53451 + R22 2.54196 -0.00003 0.00000 0.00017 0.00015 2.54212 + R23 2.64849 -0.00001 0.00000 0.00003 0.00003 2.64852 + R24 2.81713 0.00002 0.00000 0.00029 0.00029 2.81741 + R25 2.62040 0.00002 0.00000 -0.00001 -0.00001 2.62039 + R26 2.06191 -0.00000 0.00000 0.00003 0.00003 2.06194 + R27 2.62738 -0.00001 0.00000 0.00010 0.00010 2.62748 + R28 2.06405 0.00000 0.00000 0.00001 0.00001 2.06406 + R29 2.63433 0.00002 0.00000 0.00001 0.00001 2.63433 + R30 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 + R31 2.80131 -0.00000 0.00000 0.00018 0.00014 2.80145 + R32 2.63613 0.00001 0.00000 0.00001 0.00001 2.63614 + R33 2.53482 0.00001 0.00000 0.00020 0.00019 2.53501 + R34 2.62625 -0.00003 0.00000 -0.00005 -0.00005 2.62619 + R35 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05804 + R36 2.62176 0.00003 0.00000 -0.00006 -0.00006 2.62169 + R37 2.06413 0.00000 0.00000 0.00002 0.00002 2.06415 + R38 2.64700 -0.00001 0.00000 0.00019 0.00019 2.64719 + R39 2.06213 -0.00001 0.00000 0.00000 0.00000 2.06213 + R40 2.53102 0.00002 0.00000 0.00022 0.00023 2.53125 + R41 2.81791 0.00003 0.00000 -0.00003 -0.00003 2.81788 + R42 2.08111 -0.00001 0.00000 -0.00017 -0.00017 2.08094 + R43 2.07932 0.00001 0.00000 0.00005 0.00005 2.07937 + R44 2.07456 0.00001 0.00000 0.00014 0.00014 2.07470 + R45 2.07984 0.00003 0.00000 0.00006 0.00006 2.07990 + R46 2.08017 -0.00002 0.00000 -0.00016 -0.00016 2.08002 + R47 2.07483 -0.00000 0.00000 0.00003 0.00003 2.07486 + A1 2.06845 -0.00006 0.00000 0.00201 0.00197 2.07043 + A2 2.05839 0.00012 0.00000 0.00043 0.00033 2.05872 + A3 2.02151 0.00018 0.00000 0.00035 0.00033 2.02184 + A4 1.98958 0.00004 0.00000 0.00215 0.00227 1.99185 + A5 1.87198 0.00002 0.00000 -0.01306 -0.01308 1.85890 + A6 2.09327 0.00004 0.00000 -0.00122 -0.00120 2.09206 + A7 2.09290 0.00001 0.00000 0.00036 0.00035 2.09326 + A8 2.09611 -0.00005 0.00000 0.00081 0.00080 2.09691 + A9 2.12468 -0.00000 0.00000 -0.00006 -0.00006 2.12463 + A10 2.07676 -0.00001 0.00000 0.00013 0.00013 2.07689 + A11 2.08172 0.00001 0.00000 -0.00007 -0.00007 2.08165 + A12 2.05162 -0.00001 0.00000 0.00049 0.00048 2.05210 + A13 2.11126 -0.00000 0.00000 -0.00060 -0.00059 2.11067 + A14 2.12028 0.00001 0.00000 0.00011 0.00011 2.12039 + A15 2.12187 0.00000 0.00000 0.00011 0.00012 2.12199 + A16 2.08361 0.00000 0.00000 -0.00016 -0.00016 2.08345 + A17 2.07770 -0.00000 0.00000 0.00005 0.00005 2.07774 + A18 2.09429 0.00004 0.00000 -0.00150 -0.00148 2.09281 + A19 2.09004 -0.00001 0.00000 0.00036 0.00035 2.09039 + A20 2.09854 -0.00003 0.00000 0.00112 0.00111 2.09965 + A21 1.94867 0.00000 0.00000 0.00003 0.00003 1.94870 + A22 1.95057 -0.00000 0.00000 0.00015 0.00015 1.95072 + A23 1.93353 -0.00002 0.00000 -0.00057 -0.00057 1.93297 + A24 1.88609 0.00001 0.00000 0.00015 0.00015 1.88624 + A25 1.87215 0.00000 0.00000 0.00021 0.00021 1.87236 + A26 1.86909 0.00001 0.00000 0.00004 0.00004 1.86913 + A27 2.59783 0.00009 0.00000 -0.02296 -0.02294 2.57489 + A28 1.73492 -0.00007 0.00000 0.00214 0.00210 1.73701 + A29 1.56210 -0.00015 0.00000 0.00091 0.00100 1.56310 + A30 1.82236 -0.00020 0.00000 -0.00396 -0.00387 1.81849 + A31 1.84801 -0.00004 0.00000 -0.01399 -0.01402 1.83399 + A32 2.55342 0.00017 0.00000 -0.00535 -0.00549 2.54793 + A33 1.92521 -0.00000 0.00000 0.01876 0.01872 1.94393 + A34 1.82634 0.00006 0.00000 0.01148 0.01147 1.83781 + A35 1.38570 0.00003 0.00000 -0.00033 -0.00038 1.38532 + A36 2.20394 -0.00001 0.00000 -0.00033 -0.00035 2.20359 + A37 1.97406 -0.00003 0.00000 0.00026 0.00029 1.97435 + A38 2.10475 0.00003 0.00000 -0.00002 -0.00003 2.10472 + A39 2.09839 0.00000 0.00000 0.00003 0.00004 2.09843 + A40 2.07357 -0.00003 0.00000 0.00026 0.00026 2.07383 + A41 2.11111 0.00002 0.00000 -0.00030 -0.00030 2.11081 + A42 2.09005 -0.00002 0.00000 -0.00010 -0.00010 2.08994 + A43 2.08052 0.00002 0.00000 0.00012 0.00012 2.08064 + A44 2.11259 0.00000 0.00000 -0.00002 -0.00002 2.11257 + A45 2.07771 0.00001 0.00000 0.00002 0.00002 2.07773 + A46 2.10484 -0.00000 0.00000 0.00001 0.00002 2.10486 + A47 2.10018 -0.00001 0.00000 -0.00005 -0.00005 2.10013 + A48 2.07190 -0.00001 0.00000 0.00005 0.00005 2.07195 + A49 2.10105 -0.00001 0.00000 -0.00023 -0.00023 2.10082 + A50 2.10990 0.00002 0.00000 0.00018 0.00019 2.11008 + A51 2.12004 -0.00002 0.00000 -0.00019 -0.00018 2.11986 + A52 2.02578 0.00001 0.00000 -0.00017 -0.00018 2.02559 + A53 2.13513 0.00001 0.00000 0.00035 0.00036 2.13549 + A54 2.14137 -0.00003 0.00000 -0.00056 -0.00055 2.14081 + A55 2.01753 0.00003 0.00000 0.00018 0.00016 2.01770 + A56 2.12273 0.00001 0.00000 0.00038 0.00039 2.12312 + A57 2.06924 0.00000 0.00000 0.00006 0.00005 2.06929 + A58 2.11258 0.00001 0.00000 0.00011 0.00011 2.11269 + A59 2.10136 -0.00001 0.00000 -0.00017 -0.00017 2.10120 + A60 2.07845 0.00000 0.00000 -0.00018 -0.00018 2.07827 + A61 2.09985 -0.00001 0.00000 0.00006 0.00006 2.09991 + A62 2.10475 0.00001 0.00000 0.00012 0.00012 2.10487 + A63 2.08860 0.00000 0.00000 0.00017 0.00017 2.08877 + A64 2.11239 0.00000 0.00000 -0.00001 -0.00001 2.11238 + A65 2.08218 -0.00001 0.00000 -0.00015 -0.00015 2.08203 + A66 2.09998 -0.00000 0.00000 0.00017 0.00018 2.10016 + A67 2.11544 0.00000 0.00000 -0.00062 -0.00062 2.11482 + A68 2.06777 0.00000 0.00000 0.00045 0.00044 2.06821 + A69 1.94432 -0.00004 0.00000 -0.00089 -0.00086 1.94346 + A70 2.21159 0.00005 0.00000 0.00132 0.00129 2.21288 + A71 2.10557 -0.00001 0.00000 -0.00053 -0.00054 2.10503 + A72 1.92163 0.00001 0.00000 0.00110 0.00110 1.92273 + A73 1.93079 -0.00001 0.00000 -0.00018 -0.00018 1.93061 + A74 1.93014 0.00001 0.00000 -0.00059 -0.00059 1.92955 + A75 1.86582 0.00001 0.00000 0.00060 0.00060 1.86642 + A76 1.91996 -0.00001 0.00000 -0.00029 -0.00029 1.91967 + A77 1.89428 -0.00000 0.00000 -0.00062 -0.00062 1.89366 + A78 1.92182 -0.00001 0.00000 -0.00020 -0.00020 1.92162 + A79 1.92483 0.00001 0.00000 0.00064 0.00064 1.92547 + A80 1.93524 0.00001 0.00000 -0.00015 -0.00015 1.93509 + A81 1.87053 0.00000 0.00000 -0.00094 -0.00094 1.86959 + A82 1.88528 -0.00000 0.00000 0.00022 0.00022 1.88550 + A83 1.92465 -0.00001 0.00000 0.00039 0.00039 1.92504 + D1 -0.15391 0.00001 0.00000 -0.00161 -0.00160 -0.15551 + D2 3.03330 0.00000 0.00000 -0.00044 -0.00042 3.03288 + D3 -2.67214 -0.00017 0.00000 -0.01002 -0.01008 -2.68222 + D4 0.51507 -0.00018 0.00000 -0.00885 -0.00890 0.50618 + D5 2.10872 0.00017 0.00000 -0.01953 -0.01954 2.08919 + D6 -0.98725 0.00017 0.00000 -0.01836 -0.01835 -1.00560 + D7 0.15895 -0.00001 0.00000 0.00077 0.00077 0.15972 + D8 -3.00939 0.00000 0.00000 -0.00023 -0.00022 -3.00961 + D9 2.70069 0.00020 0.00000 0.00827 0.00827 2.70897 + D10 -0.46765 0.00021 0.00000 0.00728 0.00728 -0.46037 + D11 -2.17038 -0.00024 0.00000 0.01198 0.01193 -2.15845 + D12 0.94446 -0.00023 0.00000 0.01098 0.01094 0.95540 + D13 3.03326 0.00002 0.00000 0.01615 0.01615 3.04941 + D14 0.19661 -0.00005 0.00000 0.02175 0.02175 0.21837 + D15 -1.18506 -0.00006 0.00000 0.02201 0.02205 -1.16301 + D16 -0.89579 0.00012 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0.000450 NO + RMS Force 0.000191 0.000300 YES + Maximum Displacement 0.121198 0.001800 NO + RMS Displacement 0.025289 0.001200 NO + Predicted change in Energy=-1.981589D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Nov 9 17:37:11 2023, MaxMem= 4718592000 cpu: 15.4 elap: 0.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.275392 -1.310120 0.873227 + 2 6 0 -0.980879 -0.690118 1.924067 + 3 6 0 -2.339589 -0.919174 2.072641 + 4 6 0 -3.036594 -1.804734 1.231693 + 5 6 0 -2.295973 -2.508221 0.275664 + 6 6 0 -0.929408 -2.297355 0.112038 + 7 1 0 -0.465546 0.002903 2.591759 + 8 1 0 -2.883400 -0.391207 2.862094 + 9 6 0 -4.520516 -1.976831 1.354530 + 10 1 0 -4.856231 -2.927865 0.916756 + 11 1 0 -4.848997 -1.949490 2.404460 + 12 1 0 -5.053477 -1.166386 0.826437 + 13 1 0 -2.799522 -3.244668 -0.357984 + 14 1 0 -0.366399 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3.895964 + 18 N 3.137648 3.122191 4.135856 5.014788 5.061718 + 19 C 4.083827 3.983516 5.102906 6.137339 6.226761 + 20 C 5.143921 4.712044 5.647985 6.816163 7.146323 + 21 C 5.402174 4.719376 5.347146 6.506435 7.052821 + 22 C 4.718898 4.028932 4.442335 5.453007 6.030434 + 23 C 3.551055 3.170757 3.766788 4.624600 4.947449 + 24 C 3.402983 3.215996 3.431470 3.863464 4.101646 + 25 C 4.425469 4.008602 3.740772 3.978070 4.489741 + 26 C 4.955957 4.756152 4.279880 4.042929 4.386154 + 27 C 4.642544 4.836912 4.521993 4.017692 3.902784 + 28 C 3.664724 4.171526 4.240382 3.893181 3.457177 + 29 N 2.926853 3.307801 3.685920 3.796953 3.559602 + 30 C 4.481648 4.715100 6.003203 6.960910 6.816127 + 31 H 6.006096 5.592519 6.579165 7.793959 8.113407 + 32 H 6.401012 5.599514 6.103696 7.297432 7.963209 + 33 H 5.353929 4.544899 4.641012 5.552216 6.289555 + 34 H 5.107706 4.429910 4.070084 4.504953 5.252970 + 35 H 5.918009 5.601012 4.930093 4.605791 5.093321 + 36 H 5.442695 5.728418 5.312800 4.575515 4.334352 + 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9.088048 + 39 H 5.434788 3.791178 6.231372 8.169280 8.891491 + 40 H 6.814886 5.038171 7.337906 9.345387 10.136966 + 41 H 2.696297 5.539809 5.809205 5.012958 5.016709 + 42 H 3.772253 5.847857 6.586044 6.323712 6.523242 + 43 H 4.354413 6.757607 6.860976 5.920546 5.930886 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773477 0.000000 + 13 H 3.675450 3.286704 0.000000 + 14 H 5.488327 5.195807 2.475046 0.000000 + 15 I 6.942188 7.055047 5.247780 3.175690 0.000000 + 16 Br 8.665264 7.913324 6.280688 4.283653 3.998141 + 17 Ni 6.471781 5.934989 4.691496 3.006465 2.669663 + 18 N 6.715060 6.234686 6.017225 4.825511 3.770381 + 19 C 7.742112 7.421444 7.218464 5.848054 4.086521 + 20 C 8.136108 7.871431 8.171966 7.058261 5.302170 + 21 C 7.562142 7.217177 8.059498 7.353832 6.081041 + 22 C 6.513211 5.973417 6.979603 6.544439 5.874941 + 23 C 6.065400 5.428419 5.877618 5.237834 4.792876 + 24 C 5.354613 4.381111 4.877803 4.633095 5.133823 + 25 C 4.983180 3.765656 5.122394 5.497493 6.380759 + 26 C 4.941123 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2.057001 0.000000 + 19 C 4.223998 3.048483 1.341205 0.000000 + 20 C 5.539131 4.342331 2.378232 1.401535 0.000000 + 21 C 6.238204 4.808438 2.765232 2.411543 1.386651 + 22 C 5.832242 4.213804 2.389632 2.757490 2.393347 + 23 C 4.591266 2.866033 1.345231 2.333427 2.733707 + 24 C 4.566606 2.875676 2.399880 3.649663 4.209234 + 25 C 5.827088 4.216490 3.696389 4.847532 5.139607 + 26 C 6.200640 4.821084 4.791286 6.032188 6.457649 + 27 C 5.455767 4.373033 4.906527 6.220409 6.910976 + 28 C 4.102808 3.095630 3.990425 5.304606 6.207855 + 29 N 3.577214 2.101653 2.655890 3.979294 4.888589 + 30 C 3.871596 3.301450 2.439184 1.490910 2.517099 + 31 H 6.183034 5.201170 3.356415 2.155816 1.091129 + 32 H 7.293595 5.898297 3.857408 3.407601 2.158182 + 33 H 6.653819 5.014903 3.374134 3.845689 3.385178 + 34 H 6.686756 5.005114 4.095597 5.059940 5.054782 + 35 H 7.268184 5.905930 5.784832 6.981752 7.279118 + 36 H 6.088572 5.236041 5.952936 7.269405 7.990990 + 37 C 3.687379 3.357982 4.817452 6.050314 7.143020 + 38 H 2.871155 2.887594 2.614832 2.137126 3.345802 + 39 H 4.259747 3.420966 2.907076 2.142164 3.110557 + 40 H 4.647166 4.366490 3.324211 2.139527 2.632837 + 41 H 4.011358 3.418868 5.118762 6.340776 7.493841 + 42 H 2.697072 2.987742 4.538027 5.642074 6.819085 + 43 H 4.495038 4.436525 5.800216 7.033857 8.075864 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390405 0.000000 + 23 C 2.395611 1.394028 0.000000 + 24 C 3.774426 2.520501 1.482466 0.000000 + 25 C 4.371563 2.984186 2.525010 1.394984 0.000000 + 26 C 5.746724 4.364092 3.775930 2.393960 1.389722 + 27 C 6.446869 5.124122 4.207641 2.730998 2.393732 + 28 C 6.013214 4.827576 3.643357 2.328870 2.756613 + 29 N 4.773453 3.680228 2.390849 1.341472 2.389391 + 30 C 3.784051 4.247112 3.686493 4.819982 6.124897 + 31 H 2.161889 3.392459 3.823985 5.297073 6.217007 + 32 H 1.092253 2.158698 3.392602 4.671904 5.049342 + 33 H 2.156356 1.088934 2.165215 2.766131 2.680387 + 34 H 4.044103 2.695092 2.776289 2.167756 1.089066 + 35 H 6.428158 5.045650 4.675418 3.391561 2.157989 + 36 H 7.528387 6.199894 5.296091 3.821502 3.392885 + 37 C 7.168521 6.099818 4.810683 3.680755 4.247379 + 38 H 4.486708 4.713705 3.909019 4.785215 6.145573 + 39 H 4.336697 4.773558 4.165169 5.238013 6.549645 + 40 H 4.001058 4.745930 4.440979 5.678216 6.922585 + 41 H 7.579979 6.539027 5.212352 4.143746 4.745826 + 42 H 7.023953 6.107052 4.781202 3.909201 4.726323 + 43 H 8.021642 6.896349 5.680023 4.445062 4.761289 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.387340 0.000000 + 28 C 2.410709 1.400834 0.000000 + 29 N 2.764587 2.377314 1.339480 0.000000 + 30 C 7.195268 7.164484 6.057399 4.809533 0.000000 + 31 H 7.540480 7.990014 7.253779 5.931882 2.720406 + 32 H 6.422422 7.261014 6.956826 5.764818 4.672456 + 33 H 4.019394 5.022961 5.029429 4.076911 5.334416 + 34 H 2.156081 3.386409 3.845455 3.373926 6.458997 + 35 H 1.092300 2.158851 3.406899 3.856815 8.205194 + 36 H 2.162482 1.091234 2.156135 3.355756 8.151562 + 37 C 3.785953 2.519562 1.491155 2.433899 6.490029 + 38 H 7.063172 6.840579 5.631377 4.502259 1.101187 + 39 H 7.597421 7.530027 6.390618 5.164851 1.100355 + 40 H 8.046859 8.085132 7.017956 5.767074 1.097886 + 41 H 4.310042 3.091415 2.136127 2.904437 6.691251 + 42 H 4.500815 3.357015 2.138945 2.604301 5.888412 + 43 H 4.018623 2.647329 2.143770 3.321635 7.497710 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505343 0.000000 + 33 H 4.301933 2.492620 0.000000 + 34 H 6.083083 4.518623 2.029945 0.000000 + 35 H 8.347548 6.976739 4.495902 2.492023 0.000000 + 36 H 9.066369 8.326392 6.047007 4.303466 2.505935 + 37 C 8.124968 8.171374 6.423876 5.335956 4.675415 + 38 H 3.664363 5.441300 5.767963 6.637302 8.113962 + 39 H 3.255026 5.203161 5.849575 6.897855 8.613633 + 40 H 2.403102 4.709883 5.813542 7.157392 9.025125 + 41 H 8.462009 8.603778 6.902328 5.814137 5.172573 + 42 H 7.728045 8.059398 6.576525 5.787019 5.459167 + 43 H 9.066549 8.986013 7.108979 5.834214 4.731015 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.725866 0.000000 + 38 H 7.756291 5.858395 0.000000 + 39 H 8.502813 6.753720 1.769015 0.000000 + 40 H 9.080997 7.467101 1.801256 1.784019 0.000000 + 41 H 3.237935 1.100637 6.099448 6.776991 7.727661 + 42 H 3.679388 1.100697 5.129304 6.210663 6.815184 + 43 H 2.421738 1.097967 6.828153 7.812287 8.441122 + 41 42 43 + 41 H 0.000000 + 42 H 1.770925 0.000000 + 43 H 1.779059 1.804297 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 4.06D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.239763 -1.227511 -0.951041 + 2 6 0 0.913111 -0.526104 -1.971338 + 3 6 0 2.264283 -0.747822 -2.185364 + 4 6 0 2.983504 -1.702463 -1.444684 + 5 6 0 2.271205 -2.479127 -0.524451 + 6 6 0 0.912570 -2.276742 -0.296652 + 7 1 0 0.380045 0.221642 -2.561573 + 8 1 0 2.784378 -0.158966 -2.947249 + 9 6 0 4.461094 -1.870056 -1.632754 + 10 1 0 4.804954 -2.855273 -1.286455 + 11 1 0 4.753542 -1.757797 -2.687682 + 12 1 0 5.017530 -1.108034 -1.058774 + 13 1 0 2.791021 -3.267301 0.028721 + 14 1 0 0.371078 -2.912407 0.407898 + 15 53 0 -2.021609 -1.564013 -1.186432 + 16 35 0 -1.967474 0.012889 2.487201 + 17 28 0 -0.609426 -0.072492 0.518915 + 18 7 0 -0.468399 1.774503 -0.375496 + 19 6 0 -1.478959 2.476791 -0.908781 + 20 6 0 -1.220896 3.659834 -1.614552 + 21 6 0 0.082977 4.114054 -1.742608 + 22 6 0 1.107804 3.407675 -1.122943 + 23 6 0 0.792222 2.241104 -0.428080 + 24 6 0 1.796204 1.495883 0.368394 + 25 6 0 3.150398 1.830670 0.375800 + 26 6 0 3.999214 1.146722 1.237806 + 27 6 0 3.470238 0.174406 2.074166 + 28 6 0 2.104593 -0.130240 2.006763 + 29 7 0 1.309442 0.514961 1.143249 + 30 6 0 -2.874120 1.987192 -0.717386 + 31 1 0 -2.054761 4.213300 -2.049189 + 32 1 0 0.300734 5.030361 -2.295762 + 33 1 0 2.131640 3.776642 -1.160365 + 34 1 0 3.539320 2.612379 -0.275150 + 35 1 0 5.064853 1.384879 1.266333 + 36 1 0 4.102324 -0.361229 2.784344 + 37 6 0 1.501592 -1.171029 2.888064 + 38 1 0 -2.988018 1.548083 0.286020 + 39 1 0 -3.109374 1.194115 -1.442966 + 40 1 0 -3.592131 2.806741 -0.852115 + 41 1 0 1.423136 -2.126032 2.346571 + 42 1 0 0.481286 -0.879734 3.180740 + 43 1 0 2.121151 -1.335666 3.779451 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1827808 0.1423226 0.1330308 + Leave Link 202 at Thu Nov 9 17:37:11 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3694.5437850455 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0711028128 Hartrees. + Nuclear repulsion after empirical dispersion term = 3694.4726822327 Hartrees. + No density basis found on file 724. + Leave Link 301 at Thu Nov 9 17:37:11 2023, MaxMem= 4718592000 cpu: 0.9 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24487 LenP2D= 63954. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.36D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Thu Nov 9 17:37:12 2023, MaxMem= 4718592000 cpu: 22.3 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Nov 9 17:37:12 2023, MaxMem= 4718592000 cpu: 1.9 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999853 -0.016493 -0.004594 -0.000367 Ang= -1.96 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0067 S= 0.6210 + Generating alternative initial guess. + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -5223.57709737514 + Leave Link 401 at Thu Nov 9 17:37:13 2023, MaxMem= 4718592000 cpu: 52.0 elap: 1.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.23430703179 + DIIS: error= 7.97D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.23430703179 IErMin= 1 ErrMin= 7.97D-04 + ErrMax= 7.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-03 BMatP= 3.49D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.97D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.544 Goal= None Shift= 0.000 + Gap= 0.508 Goal= None Shift= 0.000 + RMSDP=9.03D-05 MaxDP=2.85D-03 OVMax= 7.13D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 9.03D-05 CP: 1.00D+00 + E= -5223.23544578099 Delta-E= -0.001138749196 Rises=F Damp=F + DIIS: error= 1.14D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.23544578099 IErMin= 2 ErrMin= 1.14D-04 + ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-05 BMatP= 3.49D-03 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 + Coeff-Com: -0.387D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.387D-01 0.104D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=2.59D-05 MaxDP=9.75D-04 DE=-1.14D-03 OVMax= 2.30D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.56D-05 CP: 1.00D+00 1.05D+00 + E= -5223.23544530521 Delta-E= 0.000000475780 Rises=F Damp=F + DIIS: error= 1.35D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -5223.23544578099 IErMin= 2 ErrMin= 1.14D-04 + ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 7.06D-05 + IDIUse=3 WtCom= 4.63D-01 WtEn= 5.37D-01 + Coeff-Com: -0.372D-01 0.625D+00 0.412D+00 + Coeff-En: 0.000D+00 0.506D+00 0.494D+00 + Coeff: -0.172D-01 0.561D+00 0.456D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=1.82D-05 MaxDP=1.11D-03 DE= 4.76D-07 OVMax= 3.42D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.01D-05 CP: 1.00D+00 1.08D+00 4.23D-01 + E= -5223.23546913199 Delta-E= -0.000023826777 Rises=F Damp=F + DIIS: error= 6.70D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.23546913199 IErMin= 4 ErrMin= 6.70D-05 + ErrMax= 6.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-05 BMatP= 7.06D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.229D-01 0.334D+00 0.347D+00 0.342D+00 + Coeff: -0.229D-01 0.334D+00 0.347D+00 0.342D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=5.01D-06 MaxDP=3.13D-04 DE=-2.38D-05 OVMax= 1.11D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.36D-06 CP: 1.00D+00 1.09D+00 5.31D-01 7.52D-01 + E= -5223.23547480249 Delta-E= -0.000005670507 Rises=F Damp=F + DIIS: error= 5.10D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.23547480249 IErMin= 5 ErrMin= 5.10D-05 + ErrMax= 5.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 3.98D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.786D-02 0.894D-01 0.193D+00 0.320D+00 0.405D+00 + Coeff: -0.786D-02 0.894D-01 0.193D+00 0.320D+00 0.405D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=3.60D-06 MaxDP=3.18D-04 DE=-5.67D-06 OVMax= 1.39D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.22D-06 CP: 1.00D+00 1.09D+00 5.65D-01 8.55D-01 7.66D-01 + E= -5223.23547612980 Delta-E= -0.000001327311 Rises=F Damp=F + DIIS: error= 2.75D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.23547612980 IErMin= 6 ErrMin= 2.75D-05 + ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-06 BMatP= 1.02D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.134D-02-0.420D-01 0.377D-01 0.101D+00 0.400D+00 0.502D+00 + Coeff: 0.134D-02-0.420D-01 0.377D-01 0.101D+00 0.400D+00 0.502D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=2.13D-06 MaxDP=1.11D-04 DE=-1.33D-06 OVMax= 4.98D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.43D-06 CP: 1.00D+00 1.09D+00 5.82D-01 9.82D-01 9.78D-01 + CP: 8.98D-01 + E= -5223.23547702521 Delta-E= -0.000000895405 Rises=F Damp=F + DIIS: error= 1.18D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.23547702521 IErMin= 7 ErrMin= 1.18D-05 + ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-07 BMatP= 3.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.207D-02-0.374D-01-0.952D-02-0.239D-01 0.186D+00 0.198D+00 + Coeff-Com: 0.685D+00 + Coeff: 0.207D-02-0.374D-01-0.952D-02-0.239D-01 0.186D+00 0.198D+00 + Coeff: 0.685D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=1.56D-06 MaxDP=1.24D-04 DE=-8.95D-07 OVMax= 5.67D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 8.63D-07 CP: 1.00D+00 1.09D+00 5.96D-01 1.06D+00 1.11D+00 + CP: 1.13D+00 1.32D+00 + E= -5223.23547735467 Delta-E= -0.000000329461 Rises=F Damp=F + DIIS: error= 9.18D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.23547735467 IErMin= 8 ErrMin= 9.18D-06 + ErrMax= 9.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-07 BMatP= 4.98D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.766D-03 0.807D-03-0.328D-01-0.121D+00-0.895D-01-0.272D+00 + Coeff-Com: 0.583D+00 0.931D+00 + Coeff: 0.766D-03 0.807D-03-0.328D-01-0.121D+00-0.895D-01-0.272D+00 + Coeff: 0.583D+00 0.931D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=2.39D-06 MaxDP=2.05D-04 DE=-3.29D-07 OVMax= 8.79D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 6.10D-07 CP: 1.00D+00 1.10D+00 6.13D-01 1.16D+00 1.37D+00 + CP: 1.44D+00 2.31D+00 1.37D+00 + E= -5223.23547778604 Delta-E= -0.000000431373 Rises=F Damp=F + DIIS: error= 5.52D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.23547778604 IErMin= 9 ErrMin= 5.52D-06 + ErrMax= 5.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 3.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.851D-03 0.260D-01-0.146D-01-0.764D-01-0.158D+00-0.327D+00 + Coeff-Com: -0.286D-01 0.658D+00 0.922D+00 + Coeff: -0.851D-03 0.260D-01-0.146D-01-0.764D-01-0.158D+00-0.327D+00 + Coeff: -0.286D-01 0.658D+00 0.922D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=2.21D-06 MaxDP=2.10D-04 DE=-4.31D-07 OVMax= 8.44D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.11D-07 CP: 1.00D+00 1.10D+00 6.22D-01 1.26D+00 1.55D+00 + CP: 1.77D+00 3.00D+00 2.20D+00 1.41D+00 + E= -5223.23547802455 Delta-E= -0.000000238510 Rises=F Damp=F + DIIS: error= 4.90D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.23547802455 IErMin=10 ErrMin= 4.90D-06 + ErrMax= 4.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-08 BMatP= 1.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.697D-03 0.137D-01 0.252D-02-0.583D-02-0.452D-01-0.922D-01 + Coeff-Com: -0.194D+00 0.628D-01 0.483D+00 0.776D+00 + Coeff: -0.697D-03 0.137D-01 0.252D-02-0.583D-02-0.452D-01-0.922D-01 + Coeff: -0.194D+00 0.628D-01 0.483D+00 0.776D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=9.62D-07 MaxDP=9.57D-05 DE=-2.39D-07 OVMax= 3.26D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 5.03D-07 CP: 1.00D+00 1.10D+00 6.26D-01 1.30D+00 1.63D+00 + CP: 1.89D+00 3.00D+00 2.55D+00 1.95D+00 1.72D+00 + E= -5223.23547809633 Delta-E= -0.000000071783 Rises=F Damp=F + DIIS: error= 4.07D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.23547809633 IErMin=11 ErrMin= 4.07D-06 + ErrMax= 4.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.358D-04-0.577D-02 0.906D-02 0.363D-01 0.550D-01 0.111D+00 + Coeff-Com: -0.103D+00-0.293D+00-0.195D+00 0.470D+00 0.914D+00 + Coeff: 0.358D-04-0.577D-02 0.906D-02 0.363D-01 0.550D-01 0.111D+00 + Coeff: -0.103D+00-0.293D+00-0.195D+00 0.470D+00 0.914D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=7.44D-07 MaxDP=7.74D-05 DE=-7.18D-08 OVMax= 2.60D-04 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 2.21D-07 CP: 1.00D+00 1.10D+00 6.27D-01 1.32D+00 1.67D+00 + CP: 1.97D+00 3.00D+00 2.87D+00 2.39D+00 2.60D+00 + CP: 1.41D+00 + E= -5223.23547814226 Delta-E= -0.000000045928 Rises=F Damp=F + DIIS: error= 2.94D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.23547814226 IErMin=12 ErrMin= 2.94D-06 + ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-09 BMatP= 1.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.311D-03-0.943D-02 0.510D-02 0.262D-01 0.526D-01 0.109D+00 + Coeff-Com: 0.218D-01-0.206D+00-0.334D+00-0.457D-01 0.585D+00 0.795D+00 + Coeff: 0.311D-03-0.943D-02 0.510D-02 0.262D-01 0.526D-01 0.109D+00 + Coeff: 0.218D-01-0.206D+00-0.334D+00-0.457D-01 0.585D+00 0.795D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=4.62D-07 MaxDP=4.95D-05 DE=-4.59D-08 OVMax= 1.90D-04 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 2.18D-07 CP: 1.00D+00 1.10D+00 6.27D-01 1.33D+00 1.68D+00 + CP: 2.01D+00 3.00D+00 3.00D+00 2.70D+00 3.00D+00 + CP: 1.68D+00 1.29D+00 + E= -5223.23547816712 Delta-E= -0.000000024856 Rises=F Damp=F + DIIS: error= 2.33D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.23547816712 IErMin=13 ErrMin= 2.33D-06 + ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-09 BMatP= 9.84D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.112D-03 0.352D-03-0.455D-02-0.177D-01-0.168D-01-0.440D-01 + Coeff-Com: 0.833D-01 0.131D+00 0.174D-01-0.380D+00-0.438D+00 0.406D+00 + Coeff-Com: 0.126D+01 + Coeff: 0.112D-03 0.352D-03-0.455D-02-0.177D-01-0.168D-01-0.440D-01 + Coeff: 0.833D-01 0.131D+00 0.174D-01-0.380D+00-0.438D+00 0.406D+00 + Coeff: 0.126D+01 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=5.40D-07 MaxDP=6.12D-05 DE=-2.49D-08 OVMax= 2.51D-04 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 2.75D-07 CP: 1.00D+00 1.10D+00 6.28D-01 1.33D+00 1.69D+00 + CP: 2.03D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.96D+00 2.39D+00 2.36D+00 + E= -5223.23547818972 Delta-E= -0.000000022601 Rises=F Damp=F + DIIS: error= 1.62D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.23547818972 IErMin=14 ErrMin= 1.62D-06 + ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-09 BMatP= 5.42D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.103D-03 0.541D-02-0.557D-02-0.246D-01-0.388D-01-0.843D-01 + Coeff-Com: 0.366D-01 0.189D+00 0.197D+00-0.211D+00-0.591D+00-0.167D+00 + Coeff-Com: 0.771D+00 0.923D+00 + Coeff: -0.103D-03 0.541D-02-0.557D-02-0.246D-01-0.388D-01-0.843D-01 + Coeff: 0.366D-01 0.189D+00 0.197D+00-0.211D+00-0.591D+00-0.167D+00 + Coeff: 0.771D+00 0.923D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=3.81D-07 MaxDP=4.68D-05 DE=-2.26D-08 OVMax= 1.86D-04 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 1.88D-07 CP: 1.00D+00 1.10D+00 6.28D-01 1.33D+00 1.70D+00 + CP: 2.05D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.13D+00 3.00D+00 3.00D+00 1.47D+00 + E= -5223.23547820015 Delta-E= -0.000000010432 Rises=F Damp=F + DIIS: error= 1.02D-06 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.23547820015 IErMin=15 ErrMin= 1.02D-06 + ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 2.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.968D-04 0.261D-02-0.127D-02-0.458D-02-0.163D-01-0.210D-01 + Coeff-Com: -0.144D-01 0.420D-01 0.882D-01 0.469D-01-0.110D+00-0.243D+00 + Coeff-Com: -0.135D+00 0.458D+00 0.909D+00 + Coeff: -0.968D-04 0.261D-02-0.127D-02-0.458D-02-0.163D-01-0.210D-01 + Coeff: -0.144D-01 0.420D-01 0.882D-01 0.469D-01-0.110D+00-0.243D+00 + Coeff: -0.135D+00 0.458D+00 0.909D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=2.14D-07 MaxDP=2.82D-05 DE=-1.04D-08 OVMax= 1.08D-04 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 1.32D-07 CP: 1.00D+00 1.10D+00 6.28D-01 1.34D+00 1.70D+00 + CP: 2.05D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.20D+00 3.00D+00 3.00D+00 1.73D+00 1.79D+00 + E= -5223.23547820443 Delta-E= -0.000000004278 Rises=F Damp=F + DIIS: error= 8.16D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -5223.23547820443 IErMin=16 ErrMin= 8.16D-07 + ErrMax= 8.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-10 BMatP= 1.64D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.495D-05-0.150D-02 0.203D-02 0.111D-01 0.932D-02 0.357D-01 + Coeff-Com: -0.243D-01-0.779D-01-0.626D-01 0.133D+00 0.267D+00-0.391D-01 + Coeff-Com: -0.482D+00-0.268D+00 0.479D+00 0.102D+01 + Coeff: 0.495D-05-0.150D-02 0.203D-02 0.111D-01 0.932D-02 0.357D-01 + Coeff: -0.243D-01-0.779D-01-0.626D-01 0.133D+00 0.267D+00-0.391D-01 + Coeff: -0.482D+00-0.268D+00 0.479D+00 0.102D+01 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=1.73D-07 MaxDP=2.22D-05 DE=-4.28D-09 OVMax= 8.44D-05 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 6.55D-08 CP: 1.00D+00 1.10D+00 6.28D-01 1.33D+00 1.71D+00 + CP: 2.05D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.23D+00 3.00D+00 3.00D+00 1.86D+00 2.46D+00 + CP: 1.67D+00 + E= -5223.23547820704 Delta-E= -0.000000002612 Rises=F Damp=F + DIIS: error= 5.07D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -5223.23547820704 IErMin=17 ErrMin= 5.07D-07 + ErrMax= 5.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-10 BMatP= 8.49D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.522D-04-0.200D-02 0.140D-02 0.768D-02 0.116D-01 0.270D-01 + Coeff-Com: -0.412D-02-0.574D-01-0.705D-01 0.329D-01 0.175D+00 0.107D+00 + Coeff-Com: -0.119D+00-0.384D+00-0.300D+00 0.432D+00 0.114D+01 + Coeff: 0.522D-04-0.200D-02 0.140D-02 0.768D-02 0.116D-01 0.270D-01 + Coeff: -0.412D-02-0.574D-01-0.705D-01 0.329D-01 0.175D+00 0.107D+00 + Coeff: -0.119D+00-0.384D+00-0.300D+00 0.432D+00 0.114D+01 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=1.49D-07 MaxDP=1.77D-05 DE=-2.61D-09 OVMax= 6.92D-05 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 4.47D-08 CP: 1.00D+00 1.10D+00 6.28D-01 1.33D+00 1.71D+00 + CP: 2.04D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.25D+00 3.00D+00 3.00D+00 1.97D+00 2.96D+00 + CP: 2.28D+00 1.89D+00 + E= -5223.23547820839 Delta-E= -0.000000001348 Rises=F Damp=F + DIIS: error= 2.76D-07 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -5223.23547820839 IErMin=18 ErrMin= 2.76D-07 + ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-10 BMatP= 3.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.299D-04-0.430D-03-0.309D-03-0.797D-03 0.597D-03-0.140D-02 + Coeff-Com: 0.109D-01 0.806D-02-0.902D-02-0.542D-01-0.376D-01 0.864D-01 + Coeff-Com: 0.191D+00-0.925D-01-0.434D+00-0.275D+00 0.688D+00 0.920D+00 + Coeff: 0.299D-04-0.430D-03-0.309D-03-0.797D-03 0.597D-03-0.140D-02 + Coeff: 0.109D-01 0.806D-02-0.902D-02-0.542D-01-0.376D-01 0.864D-01 + Coeff: 0.191D+00-0.925D-01-0.434D+00-0.275D+00 0.688D+00 0.920D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=1.01D-07 MaxDP=1.30D-05 DE=-1.35D-09 OVMax= 4.29D-05 + + Cycle 19 Pass 1 IDiag 1: + RMSU= 5.45D-08 CP: 1.00D+00 1.10D+00 6.28D-01 1.33D+00 1.71D+00 + CP: 2.04D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.24D+00 3.00D+00 3.00D+00 2.02D+00 3.00D+00 + CP: 2.66D+00 2.68D+00 1.57D+00 + E= -5223.23547820904 Delta-E= -0.000000000655 Rises=F Damp=F + DIIS: error= 1.97D-07 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -5223.23547820904 IErMin=19 ErrMin= 1.97D-07 + ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-11 BMatP= 2.72D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.708D-05 0.767D-03-0.987D-03-0.439D-02-0.658D-02-0.147D-01 + Coeff-Com: 0.900D-02 0.361D-01 0.310D-01-0.515D-01-0.115D+00-0.919D-03 + Coeff-Com: 0.183D+00 0.145D+00-0.120D+00-0.416D+00-0.176D+00 0.609D+00 + Coeff-Com: 0.893D+00 + Coeff: -0.708D-05 0.767D-03-0.987D-03-0.439D-02-0.658D-02-0.147D-01 + Coeff: 0.900D-02 0.361D-01 0.310D-01-0.515D-01-0.115D+00-0.919D-03 + Coeff: 0.183D+00 0.145D+00-0.120D+00-0.416D+00-0.176D+00 0.609D+00 + Coeff: 0.893D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=6.97D-08 MaxDP=9.06D-06 DE=-6.55D-10 OVMax= 2.95D-05 + + Cycle 20 Pass 1 IDiag 1: + RMSU= 2.32D-08 CP: 1.00D+00 1.10D+00 6.28D-01 1.33D+00 1.71D+00 + CP: 2.04D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.24D+00 3.00D+00 3.00D+00 2.05D+00 3.00D+00 + CP: 2.92D+00 3.00D+00 2.19D+00 1.64D+00 + E= -5223.23547820927 Delta-E= -0.000000000229 Rises=F Damp=F + DIIS: error= 1.12D-07 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23547820927 IErMin=20 ErrMin= 1.12D-07 + ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-11 BMatP= 9.84D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.107D-04 0.435D-03-0.305D-03-0.164D-02-0.260D-02-0.598D-02 + Coeff-Com: 0.889D-03 0.123D-01 0.147D-01-0.694D-02-0.365D-01-0.217D-01 + Coeff-Com: 0.256D-01 0.812D-01 0.592D-01-0.102D+00-0.241D+00 0.130D-01 + Coeff-Com: 0.377D+00 0.834D+00 + Coeff: -0.107D-04 0.435D-03-0.305D-03-0.164D-02-0.260D-02-0.598D-02 + Coeff: 0.889D-03 0.123D-01 0.147D-01-0.694D-02-0.365D-01-0.217D-01 + Coeff: 0.256D-01 0.812D-01 0.592D-01-0.102D+00-0.241D+00 0.130D-01 + Coeff: 0.377D+00 0.834D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=2.40D-08 MaxDP=3.45D-06 DE=-2.29D-10 OVMax= 1.10D-05 + + Cycle 21 Pass 1 IDiag 1: + Restarting incremental Fock formation. + E= -5223.23547820928 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 7.61D-08 at cycle 21 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23547820928 IErMin=20 ErrMin= 7.61D-08 + ErrMax= 7.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 2.54D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D-03 0.314D-03 0.115D-02 0.209D-02 0.381D-02-0.350D-02 + Coeff-Com: -0.112D-01-0.739D-02 0.202D-01 0.354D-01-0.103D-01-0.724D-01 + Coeff-Com: -0.241D-01 0.874D-01 0.141D+00-0.527D-01-0.273D+00-0.202D+00 + Coeff-Com: 0.437D+00 0.928D+00 + Coeff: -0.164D-03 0.314D-03 0.115D-02 0.209D-02 0.381D-02-0.350D-02 + Coeff: -0.112D-01-0.739D-02 0.202D-01 0.354D-01-0.103D-01-0.724D-01 + Coeff: -0.241D-01 0.874D-01 0.141D+00-0.527D-01-0.273D+00-0.202D+00 + Coeff: 0.437D+00 0.928D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=1.68D-08 MaxDP=2.41D-06 DE=-1.09D-11 OVMax= 7.57D-06 + + Cycle 22 Pass 1 IDiag 1: + RMSU= 1.68D-08 CP: 1.00D+00 + E= -5223.23547820934 Delta-E= -0.000000000053 Rises=F Damp=F + DIIS: error= 5.46D-08 at cycle 22 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23547820934 IErMin=20 ErrMin= 5.46D-08 + ErrMax= 5.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-12 BMatP= 1.41D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.529D-04 0.375D-04 0.437D-03 0.561D-03-0.365D-03-0.220D-02 + Coeff-Com: -0.149D-02 0.492D-02 0.927D-02-0.143D-02-0.191D-01-0.163D-01 + Coeff-Com: 0.138D-01 0.696D-01 0.389D-01-0.970D-01-0.215D+00-0.164D+00 + Coeff-Com: 0.476D+00 0.904D+00 + Coeff: -0.529D-04 0.375D-04 0.437D-03 0.561D-03-0.365D-03-0.220D-02 + Coeff: -0.149D-02 0.492D-02 0.927D-02-0.143D-02-0.191D-01-0.163D-01 + Coeff: 0.138D-01 0.696D-01 0.389D-01-0.970D-01-0.215D+00-0.164D+00 + Coeff: 0.476D+00 0.904D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=1.23D-08 MaxDP=1.67D-06 DE=-5.28D-11 OVMax= 5.29D-06 + + Cycle 23 Pass 1 IDiag 1: + RMSU= 5.57D-09 CP: 1.00D+00 1.65D+00 + E= -5223.23547820931 Delta-E= 0.000000000027 Rises=F Damp=F + DIIS: error= 3.19D-08 at cycle 23 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -5223.23547820934 IErMin=20 ErrMin= 3.19D-08 + ErrMax= 3.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 5.78D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.479D-06 0.145D-04 0.169D-03 0.446D-03 0.362D-03-0.948D-03 + Coeff-Com: -0.262D-02-0.139D-02 0.651D-02 0.114D-01-0.965D-02-0.345D-01 + Coeff-Com: -0.106D-01 0.595D-01 0.678D-01-0.422D-01-0.297D+00-0.215D+00 + Coeff-Com: 0.422D+00 0.105D+01 + Coeff: 0.479D-06 0.145D-04 0.169D-03 0.446D-03 0.362D-03-0.948D-03 + Coeff: -0.262D-02-0.139D-02 0.651D-02 0.114D-01-0.965D-02-0.345D-01 + Coeff: -0.106D-01 0.595D-01 0.678D-01-0.422D-01-0.297D+00-0.215D+00 + Coeff: 0.422D+00 0.105D+01 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=1.08D-08 MaxDP=1.44D-06 DE= 2.73D-11 OVMax= 4.42D-06 + + Cycle 24 Pass 1 IDiag 1: + RMSU= 4.05D-09 CP: 1.00D+00 2.20D+00 1.66D+00 + E= -5223.23547820934 Delta-E= -0.000000000025 Rises=F Damp=F + DIIS: error= 1.80D-08 at cycle 24 NSaved= 20. + NSaved=20 IEnMin=18 EnMin= -5223.23547820934 IErMin=20 ErrMin= 1.80D-08 + ErrMax= 1.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-13 BMatP= 2.25D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.480D-04-0.843D-05 0.426D-03 0.684D-03-0.331D-03-0.297D-02 + Coeff-Com: -0.330D-02 0.396D-02 0.117D-01 0.714D-03-0.215D-01-0.304D-01 + Coeff-Com: 0.144D-01 0.690D-01 0.609D-01-0.842D-01-0.283D+00-0.133D+00 + Coeff-Com: 0.493D+00 0.904D+00 + Coeff: -0.480D-04-0.843D-05 0.426D-03 0.684D-03-0.331D-03-0.297D-02 + Coeff: -0.330D-02 0.396D-02 0.117D-01 0.714D-03-0.215D-01-0.304D-01 + Coeff: 0.144D-01 0.690D-01 0.609D-01-0.842D-01-0.283D+00-0.133D+00 + Coeff: 0.493D+00 0.904D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=6.12D-09 MaxDP=8.14D-07 DE=-2.55D-11 OVMax= 2.23D-06 + + SCF Done: E(UPBE1PBE) = -5223.23547821 A.U. after 24 cycles + NFock= 24 Conv=0.61D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 1.0012 S= 0.6186 + = 0.00000000000 + KE= 5.024872241711D+03 PE=-1.973058833957D+04 EE= 5.788007937412D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.0012, after 0.7556 + Leave Link 502 at Thu Nov 9 17:39:32 2023, MaxMem= 4718592000 cpu: 4948.7 elap: 138.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24487 LenP2D= 63954. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Thu Nov 9 17:39:33 2023, MaxMem= 4718592000 cpu: 34.7 elap: 1.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Nov 9 17:39:33 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Thu Nov 9 17:39:48 2023, MaxMem= 4718592000 cpu: 551.6 elap: 15.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 3.16760236D+00 1.81784385D+00-1.68349633D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001875601 -0.000298696 0.000480612 + 2 6 0.000038708 0.000003900 -0.000028815 + 3 6 -0.000023168 0.000001384 0.000020259 + 4 6 0.000014703 0.000010578 -0.000029382 + 5 6 -0.000012532 -0.000028900 0.000029771 + 6 6 0.000074738 0.000019463 -0.000043253 + 7 1 -0.000020286 -0.000002884 0.000013463 + 8 1 0.000007300 -0.000003557 -0.000000949 + 9 6 -0.000017365 -0.000012029 0.000018799 + 10 1 0.000003336 0.000006951 -0.000003946 + 11 1 0.000006907 -0.000002456 -0.000009024 + 12 1 0.000007701 0.000000791 -0.000000325 + 13 1 0.000006815 -0.000001724 0.000007865 + 14 1 -0.000017766 -0.000000526 -0.000016227 + 15 53 0.001607388 -0.000517844 0.000406497 + 16 35 0.000016552 -0.000030223 -0.000010815 + 17 28 0.000110689 0.000844141 -0.000829380 + 18 7 0.000087763 0.000092268 -0.000031266 + 19 6 -0.000036057 0.000009106 0.000009936 + 20 6 0.000017624 -0.000027000 0.000011461 + 21 6 -0.000012880 -0.000002854 -0.000009201 + 22 6 -0.000007287 0.000006401 0.000018174 + 23 6 -0.000001522 -0.000022012 -0.000005808 + 24 6 0.000017412 -0.000007320 -0.000005939 + 25 6 -0.000007904 0.000005752 -0.000007150 + 26 6 -0.000006715 0.000006724 0.000007159 + 27 6 0.000011300 -0.000024755 0.000009820 + 28 6 -0.000029874 0.000009041 0.000025776 + 29 7 0.000027250 -0.000045051 -0.000004900 + 30 6 -0.000003197 -0.000023830 -0.000018880 + 31 1 -0.000005014 0.000005575 -0.000000078 + 32 1 -0.000003655 -0.000002354 0.000004997 + 33 1 -0.000000493 0.000006058 0.000002959 + 34 1 -0.000003811 0.000001594 0.000002591 + 35 1 -0.000000805 0.000001570 0.000001678 + 36 1 0.000005185 0.000001171 -0.000001816 + 37 6 0.000029748 0.000010250 -0.000015645 + 38 1 -0.000008631 0.000005186 -0.000001541 + 39 1 -0.000009419 0.000006098 0.000013101 + 40 1 0.000004985 0.000002570 -0.000008318 + 41 1 0.000009338 0.000003490 0.000002154 + 42 1 -0.000007223 -0.000002808 -0.000002871 + 43 1 0.000005764 -0.000003236 -0.000001544 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001875601 RMS 0.000253898 + Leave Link 716 at Thu Nov 9 17:39:48 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001235478 RMS 0.000107096 + Search for a saddle point. + Step number 4 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + ITU= 0 0 0 0 + Eigenvalues --- -0.00567 0.00019 0.00056 0.00146 0.00349 + Eigenvalues --- 0.00382 0.00772 0.00934 0.01148 0.01254 + Eigenvalues --- 0.01518 0.01538 0.01573 0.01635 0.01727 + Eigenvalues --- 0.01812 0.01869 0.01977 0.02055 0.02081 + Eigenvalues --- 0.02204 0.02267 0.02314 0.02340 0.02353 + Eigenvalues --- 0.02370 0.02423 0.02447 0.02527 0.02571 + Eigenvalues --- 0.02754 0.02887 0.02910 0.02978 0.03737 + Eigenvalues --- 0.04225 0.04571 0.05070 0.05244 0.05270 + Eigenvalues --- 0.05459 0.05561 0.05603 0.05655 0.05910 + Eigenvalues --- 0.07682 0.07761 0.10480 0.10655 0.10944 + Eigenvalues --- 0.11090 0.11347 0.11414 0.11530 0.11781 + Eigenvalues --- 0.11903 0.11920 0.12068 0.12253 0.12304 + Eigenvalues --- 0.12382 0.13099 0.13627 0.13793 0.14078 + Eigenvalues --- 0.14126 0.14241 0.14839 0.15291 0.16018 + Eigenvalues --- 0.17565 0.17679 0.19004 0.19252 0.19272 + Eigenvalues --- 0.19442 0.19747 0.20003 0.20257 0.21406 + Eigenvalues --- 0.24574 0.25181 0.29736 0.30453 0.31440 + Eigenvalues --- 0.32853 0.32958 0.33569 0.33824 0.33899 + Eigenvalues --- 0.34338 0.34425 0.34673 0.34895 0.35075 + Eigenvalues --- 0.35146 0.35306 0.35761 0.35857 0.36092 + Eigenvalues --- 0.36316 0.36515 0.36584 0.36623 0.36900 + Eigenvalues --- 0.36990 0.37147 0.37900 0.40418 0.41481 + Eigenvalues --- 0.42595 0.45444 0.46189 0.46796 0.46903 + Eigenvalues --- 0.47276 0.49149 0.50037 0.51623 0.52400 + Eigenvalues --- 0.52624 0.57288 0.57578 + Eigenvectors required to have negative eigenvalues: + R3 D5 D6 A27 D11 + 1 0.42517 0.30350 0.27319 0.25024 -0.23664 + D12 R17 D14 D15 A33 + 1 -0.22005 -0.20635 -0.19893 -0.19846 -0.17529 + RFO step: Lambda0=3.567796379D-05 Lambda=-6.87700362D-05. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.862 + Iteration 1 RMS(Cart)= 0.02246810 RMS(Int)= 0.00013701 + Iteration 2 RMS(Cart)= 0.00026717 RMS(Int)= 0.00002174 + Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002174 + ITry= 1 IFail=0 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66336 -0.00000 0.00000 -0.00033 -0.00032 2.66304 + R2 2.66028 0.00001 0.00000 -0.00054 -0.00053 2.65974 + R3 4.34326 0.00124 0.00000 -0.00064 -0.00063 4.34264 + R4 3.88014 0.00086 0.00000 0.01425 0.01423 3.89436 + R5 2.61891 0.00001 0.00000 -0.00033 -0.00032 2.61859 + R6 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06288 + R7 2.65722 -0.00001 0.00000 0.00054 0.00054 2.65775 + R8 2.06812 -0.00001 0.00000 -0.00002 -0.00002 2.06810 + R9 2.64387 -0.00002 0.00000 -0.00037 -0.00038 2.64348 + R10 2.83253 0.00000 0.00000 -0.00007 -0.00007 2.83246 + R11 2.63123 0.00001 0.00000 0.00052 0.00052 2.63175 + R12 2.06787 -0.00001 0.00000 -0.00003 -0.00003 2.06784 + R13 2.06463 0.00000 0.00000 0.00001 0.00001 2.06464 + R14 2.07768 -0.00001 0.00000 -0.00012 -0.00012 2.07756 + R15 2.07956 -0.00001 0.00000 0.00010 0.00010 2.07966 + R16 2.08706 -0.00000 0.00000 -0.00004 -0.00004 2.08702 + R17 5.04493 0.00063 0.00000 0.02917 0.02917 5.07410 + R18 4.52183 0.00002 0.00000 -0.00360 -0.00360 4.51823 + R19 3.88717 0.00002 0.00000 -0.00156 -0.00155 3.88562 + 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Threshold Converged? + Maximum Force 0.001235 0.000450 NO + RMS Force 0.000107 0.000300 YES + Maximum Displacement 0.122294 0.001800 NO + RMS Displacement 0.022438 0.001200 NO + Predicted change in Energy=-1.640888D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Nov 9 17:39:49 2023, MaxMem= 4718592000 cpu: 25.6 elap: 0.9 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.274660 -1.309464 0.891608 + 2 6 0 -0.996284 -0.687104 1.929792 + 3 6 0 -2.356548 -0.918360 2.057693 + 4 6 0 -3.038354 -1.808801 1.209001 + 5 6 0 -2.281883 -2.514324 0.267285 + 6 6 0 -0.913265 -2.300745 0.123147 + 7 1 0 -0.492361 0.009234 2.602718 + 8 1 0 -2.913991 -0.388534 2.836307 + 9 6 0 -4.523568 -1.983434 1.310295 + 10 1 0 -4.853146 -2.926860 0.852041 + 11 1 0 -4.865322 -1.974202 2.356353 + 12 1 0 -5.049915 -1.163906 0.789679 + 13 1 0 -2.774362 -3.254058 -0.371192 + 14 1 0 -0.337544 -2.880434 -0.602245 + 15 53 0 1.974343 -1.663246 1.204254 + 16 35 0 2.056192 0.135562 -2.369741 + 17 28 0 0.627896 -0.043071 -0.460639 + 18 7 0 0.469555 1.729457 0.569391 + 19 6 0 1.467127 2.379991 1.186046 + 20 6 0 1.193271 3.501842 1.980250 + 21 6 0 -0.112344 3.950580 2.109964 + 22 6 0 -1.121707 3.303963 1.405337 + 23 6 0 -0.790509 2.197479 0.624772 + 24 6 0 -1.773353 1.526392 -0.259276 + 25 6 0 -3.124738 1.871799 -0.280970 + 26 6 0 -3.950840 1.264277 -1.218927 + 27 6 0 -3.402034 0.356342 -2.112893 + 28 6 0 -2.040447 0.037526 -2.029906 + 29 7 0 -1.268161 0.606333 -1.094730 + 30 6 0 2.865573 1.900554 0.992197 + 31 1 0 2.016392 4.013120 2.481911 + 32 1 0 -0.342720 4.818637 2.731596 + 33 1 0 -2.144998 3.674195 1.445312 + 34 1 0 -3.528862 2.603349 0.417307 + 35 1 0 -5.013781 1.512391 -1.260438 + 36 1 0 -4.015220 -0.117147 -2.881390 + 37 6 0 -1.416277 -0.933083 -2.974208 + 38 1 0 3.001531 1.529477 -0.035540 + 39 1 0 3.083887 1.060466 1.668549 + 40 1 0 3.581299 2.707480 1.197428 + 41 1 0 -1.349205 -1.926800 -2.505866 + 42 1 0 -0.389046 -0.622445 -3.218599 + 43 1 0 -2.014428 -1.027989 -3.890005 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.409219 0.000000 + 3 C 2.418052 1.385697 0.000000 + 4 C 2.826319 2.438809 1.406422 0.000000 + 5 C 2.422893 2.784857 2.399633 1.398871 0.000000 + 6 C 1.407475 2.423777 2.781461 2.436614 1.392662 + 7 H 2.171234 1.091630 2.152366 3.424877 3.876208 + 8 H 3.405295 2.142081 1.094394 2.163504 3.393880 + 9 C 4.322355 3.808671 2.527639 1.498873 2.528808 + 10 H 4.855931 4.588402 3.423546 2.161237 2.668992 + 11 H 4.864312 4.099760 2.738238 2.163698 3.366021 + 12 H 4.778560 4.237820 2.987035 2.153625 3.123864 + 13 H 3.409490 3.878832 3.395517 2.157653 1.094255 + 14 H 2.168755 3.414066 3.873162 3.423942 2.161151 + 15 I 2.298026 3.209967 4.476587 5.014811 4.440462 + 16 Br 4.261147 5.336700 6.339180 6.522449 5.726666 + 17 Ni 2.060809 2.960895 4.001879 4.398510 3.886359 + 18 N 3.145270 3.136740 4.148835 5.023325 5.066691 + 19 C 4.090550 4.003576 5.124390 6.151899 6.233259 + 20 C 5.146711 4.726941 5.669691 6.834062 7.155781 + 21 C 5.401741 4.724608 5.361507 6.522556 7.063806 + 22 C 4.718593 4.027332 4.447292 5.463739 6.040997 + 23 C 3.554709 3.172734 3.770171 4.630811 4.955107 + 24 C 3.407741 3.208647 3.418372 3.857405 4.106489 + 25 C 4.429258 3.995719 3.720812 3.971686 4.499896 + 26 C 4.959113 4.738323 4.247576 4.021352 4.389996 + 27 C 4.645687 4.818683 4.484605 3.981845 3.893676 + 28 C 3.669827 4.158674 4.209762 3.859437 3.441993 + 29 N 2.933064 3.300701 3.667021 3.778045 3.552635 + 30 C 4.491703 4.742257 6.029271 6.975863 6.820041 + 31 H 6.008984 5.610094 6.604700 7.814443 8.123255 + 32 H 6.398735 5.602072 6.117416 7.314893 7.975306 + 33 H 5.351786 4.535988 4.638030 5.560321 6.301132 + 34 H 5.111252 4.419122 4.058031 4.509373 5.269540 + 35 H 5.920595 5.581722 4.896879 4.585931 5.100161 + 36 H 5.445083 5.708440 5.271401 4.532909 4.320309 + 37 C 4.048393 4.928094 5.119019 4.571351 3.709026 + 38 H 4.433127 4.975770 6.251603 7.012359 6.660217 + 39 H 4.183305 4.446352 5.802199 6.776851 6.598042 + 40 H 5.576539 5.745766 7.010335 8.013534 7.906283 + 41 H 3.616432 4.619141 4.780979 4.082571 2.984199 + 42 H 4.168799 5.184481 5.638961 5.294328 4.394704 + 43 H 5.096062 5.918011 5.958538 5.259083 4.423097 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.414884 0.000000 + 8 H 3.875654 2.465173 0.000000 + 9 C 3.813698 4.678858 2.731878 0.000000 + 10 H 4.055362 5.540935 3.760417 1.099396 0.000000 + 11 H 4.551109 4.808067 2.559765 1.100508 1.780635 + 12 H 4.341491 5.043280 3.058114 1.104404 1.774997 + 13 H 2.148688 4.969984 4.303344 2.738906 2.434070 + 14 H 1.092560 4.318094 4.967020 4.688840 4.744234 + 15 I 3.148567 3.292039 5.308888 6.506659 6.952364 + 16 Br 4.579056 5.588955 7.216670 7.831095 8.215671 + 17 Ni 2.795188 3.262187 4.851202 5.782629 6.330970 + 18 N 4.284139 2.831760 4.590553 6.266240 7.077593 + 19 C 5.357733 3.386301 5.438960 7.412377 8.259544 + 20 C 6.446421 3.927738 5.721666 7.951059 8.897203 + 21 C 6.608175 3.990166 5.215813 7.437128 8.447292 + 22 C 5.753278 3.561606 4.346779 6.287945 7.283744 + 23 C 4.527771 2.964722 4.010926 5.646743 6.543357 + 24 C 3.941189 3.483349 3.814529 4.727167 5.527350 + 25 C 4.739625 4.325993 3.856286 4.399053 5.224771 + 26 C 4.872104 5.304825 4.500196 4.156032 4.761165 + 27 C 4.272465 5.551906 5.028678 4.295417 4.655746 + 28 C 3.372489 4.884524 4.962321 4.626782 5.000447 + 29 N 3.171793 3.824854 4.376250 4.805071 5.396803 + 30 C 5.717148 4.176911 6.484136 8.353798 9.105064 + 31 H 7.349255 4.726472 6.618824 8.949995 9.900018 + 32 H 7.603626 4.813455 5.808358 8.109731 9.158023 + 33 H 6.242210 4.183627 4.362566 6.138777 7.159607 + 34 H 5.565789 4.552558 3.896279 4.777598 5.703152 + 35 H 5.767889 6.134060 4.980558 4.366895 4.918874 + 36 H 4.839159 6.519352 5.829101 4.616457 4.747117 + 37 C 3.423028 5.730941 6.025095 5.395875 5.516103 + 38 H 5.479179 4.634524 6.849793 8.413021 9.074287 + 39 H 5.446396 3.842825 6.279952 8.201648 8.919750 + 40 H 6.814507 5.084297 7.379703 9.365163 10.149135 + 41 H 2.691020 5.529922 5.775260 4.964159 4.955125 + 42 H 3.776077 5.856400 6.564446 6.281516 6.465959 + 43 H 4.351764 6.748924 6.816260 5.852503 5.843889 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773449 0.000000 + 13 H 3.667376 3.300681 0.000000 + 14 H 5.484098 5.204840 2.476098 0.000000 + 15 I 6.942985 7.054177 5.250039 3.176445 0.000000 + 16 Br 8.642594 7.884625 6.230408 4.236773 4.001981 + 17 Ni 6.468397 5.920904 4.679081 3.000459 2.685099 + 18 N 6.735818 6.235753 6.020225 4.824441 3.765351 + 19 C 7.773579 7.428873 7.222031 5.841823 4.074968 + 20 C 8.175272 7.884418 8.180072 7.053093 5.281134 + 21 C 7.599642 7.230541 8.071510 7.353199 6.057196 + 22 C 6.540498 5.980945 6.992493 6.549203 5.856546 + 23 C 6.083207 5.428503 5.886159 5.243658 4.783869 + 24 C 5.353125 4.367364 4.885411 4.647503 5.134290 + 25 C 4.977633 3.750746 5.138610 5.518640 6.379895 + 26 C 4.909852 3.337444 4.745324 5.533066 7.039175 + 27 C 5.248505 3.667641 4.057398 4.706365 6.632317 + 28 C 5.591622 4.295392 3.758256 3.667776 5.428715 + 29 N 5.613261 4.581092 4.206514 3.642270 4.577133 + 30 C 8.754507 8.490399 7.761296 5.971604 3.679665 + 31 H 9.122598 8.921768 9.159880 7.910380 5.818532 + 32 H 8.169296 7.856178 8.983795 8.389887 7.050983 + 33 H 6.335184 5.681163 7.190026 7.100883 6.746507 + 34 H 5.147816 4.079764 5.958206 6.426186 7.007737 + 35 H 5.025888 3.371476 5.340861 6.449599 8.061840 + 36 H 5.621858 3.955129 4.204882 5.133766 7.413351 + 37 C 6.433874 5.236741 3.742595 3.253005 5.430376 + 38 H 8.937802 8.530010 7.507051 5.560386 3.575707 + 39 H 8.536522 8.478147 7.556106 5.691519 2.977460 + 40 H 9.726596 9.468461 8.854091 7.058394 4.656780 + 41 H 6.000542 5.013769 2.889554 2.357254 4.988028 + 42 H 7.276289 6.171157 4.552235 3.456367 5.121572 + 43 H 6.931083 5.579615 4.232603 4.129510 6.501178 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.390943 0.000000 + 18 N 3.700866 2.056182 0.000000 + 19 C 4.245949 3.047476 1.341122 0.000000 + 20 C 5.567665 4.340967 2.378159 1.401537 0.000000 + 21 C 6.270938 4.806787 2.765024 2.411453 1.386659 + 22 C 5.864216 4.212554 2.389559 2.757513 2.393493 + 23 C 4.617609 2.865319 1.345315 2.333508 2.733874 + 24 C 4.588451 2.875718 2.399700 3.649425 4.209364 + 25 C 5.849745 4.216784 3.696257 4.847228 5.139588 + 26 C 6.219550 4.821719 4.791071 6.031838 6.457810 + 27 C 5.468725 4.373764 4.906046 6.219878 6.911210 + 28 C 4.111879 3.096635 3.989872 5.304014 6.208041 + 29 N 3.591463 2.102101 2.655252 3.978644 4.888571 + 30 C 3.882386 3.300850 2.439045 1.491002 2.517332 + 31 H 6.210923 5.199924 3.356420 2.155938 1.091144 + 32 H 7.328684 5.896496 3.857195 3.407531 2.158180 + 33 H 6.687791 5.013946 3.374186 3.845729 3.385248 + 34 H 6.711962 5.005293 4.095626 5.059718 5.054564 + 35 H 7.287711 5.906578 5.784666 6.981417 7.279250 + 36 H 6.098171 5.236797 5.952398 7.268828 7.991308 + 37 C 3.683127 3.359880 4.816905 6.049644 7.143176 + 38 H 2.878395 2.878847 2.610907 2.137766 3.350140 + 39 H 4.268418 3.432656 2.913834 2.141931 3.103530 + 40 H 4.654611 4.363176 3.321733 2.139417 2.635621 + 41 H 3.983541 3.411791 5.112074 6.333276 7.487294 + 42 H 2.697095 2.996029 4.540650 5.644546 6.822133 + 43 H 4.498333 4.439875 5.801714 7.035755 8.078899 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390477 0.000000 + 23 C 2.395634 1.394016 0.000000 + 24 C 3.774777 2.520981 1.482526 0.000000 + 25 C 4.371775 2.984437 2.524889 1.394998 0.000000 + 26 C 5.747328 4.364753 3.775948 2.393968 1.389708 + 27 C 6.447722 5.125066 4.207690 2.730844 2.393625 + 28 C 6.013991 4.828519 3.643495 2.328774 2.756632 + 29 N 4.773884 3.680896 2.390938 1.341532 2.389662 + 30 C 3.784177 4.247192 3.686475 4.819317 6.124182 + 31 H 2.161891 3.392577 3.824161 5.297178 6.216911 + 32 H 1.092256 2.158708 3.392593 4.672356 5.049657 + 33 H 2.156347 1.088941 2.165322 2.767093 2.681152 + 34 H 4.043848 2.694709 2.776031 2.167813 1.089070 + 35 H 6.428721 5.046219 4.675403 3.391592 2.158012 + 36 H 7.529439 6.201004 5.296171 3.821344 3.392793 + 37 C 7.169324 6.100799 4.810890 3.680676 4.247321 + 38 H 4.490116 4.714448 3.906636 4.780124 6.140732 + 39 H 4.331685 4.773843 4.170516 5.246558 6.557889 + 40 H 4.002627 4.745239 4.438551 5.673558 6.917728 + 41 H 7.574913 6.535300 5.207947 4.141449 4.746792 + 42 H 7.027283 6.110177 4.783790 3.910421 4.725984 + 43 H 8.025192 6.899523 5.681975 4.445804 4.760955 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.387338 0.000000 + 28 C 2.410851 1.400875 0.000000 + 29 N 2.764973 2.377512 1.339597 0.000000 + 30 C 7.194261 7.163035 6.055824 4.808121 0.000000 + 31 H 7.540570 7.990218 7.253949 5.931850 2.720899 + 32 H 6.423288 7.262269 6.957959 5.765476 4.672672 + 33 H 4.020813 5.024849 5.031246 4.078288 5.334504 + 34 H 2.156025 3.386301 3.845475 3.374181 6.458576 + 35 H 1.092305 2.158902 3.407056 3.857210 8.204222 + 36 H 2.162467 1.091227 2.156079 3.355877 8.149914 + 37 C 3.785950 2.519468 1.491100 2.433964 6.488151 + 38 H 7.057350 6.833541 5.623607 4.494925 1.101102 + 39 H 7.606999 7.540707 6.401857 5.175159 1.100392 + 40 H 8.040816 8.077934 7.010589 5.760735 1.097958 + 41 H 4.313663 3.095363 2.136101 2.900799 6.682023 + 42 H 4.499420 3.355400 2.139084 2.606446 5.889726 + 43 H 4.017317 2.645743 2.143821 3.322873 7.498444 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505317 0.000000 + 33 H 4.301927 2.492484 0.000000 + 34 H 6.082752 4.518288 2.029429 0.000000 + 35 H 8.347584 6.977564 4.497154 2.491988 0.000000 + 36 H 9.066667 8.327955 6.049162 4.303377 2.505995 + 37 C 8.125108 8.172577 6.425746 5.335892 4.675403 + 38 H 3.671041 5.446066 5.768839 6.633574 8.108384 + 39 H 3.243342 5.195724 5.850013 6.904675 8.622959 + 40 H 2.409052 4.712599 5.812613 7.153588 9.019132 + 41 H 8.455047 8.599124 6.900452 5.815333 5.177668 + 42 H 7.731133 8.063023 6.580012 5.786537 5.457115 + 43 H 9.069818 8.990175 7.112890 5.833787 4.729089 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.725596 0.000000 + 38 H 7.748872 5.849530 0.000000 + 39 H 8.513873 6.766159 1.769371 0.000000 + 40 H 9.073168 7.458687 1.801119 1.783824 0.000000 + 41 H 3.243994 1.100598 6.080893 6.782463 7.713676 + 42 H 3.676706 1.100648 5.124319 6.227172 6.808328 + 43 H 2.418699 1.097942 6.823297 7.826365 8.434919 + 41 42 43 + 41 H 0.000000 + 42 H 1.769529 0.000000 + 43 H 1.779388 1.804749 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 3.67D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.229326 -1.199625 -0.989225 + 2 6 0 0.909204 -0.472879 -1.986975 + 3 6 0 2.260628 -0.693488 -2.199436 + 4 6 0 2.972285 -1.671061 -1.481162 + 5 6 0 2.252679 -2.470158 -0.586482 + 6 6 0 0.893489 -2.268821 -0.359388 + 7 1 0 0.381498 0.292487 -2.559162 + 8 1 0 2.787240 -0.085782 -2.941778 + 9 6 0 4.450154 -1.838578 -1.666797 + 10 1 0 4.792261 -2.826319 -1.326204 + 11 1 0 4.745389 -1.719481 -2.720253 + 12 1 0 5.005413 -1.080551 -1.086461 + 13 1 0 2.767089 -3.274982 -0.052597 + 14 1 0 0.345873 -2.920405 0.325625 + 15 53 0 -2.034005 -1.511246 -1.236507 + 16 35 0 -1.943659 -0.101524 2.507872 + 17 28 0 -0.602606 -0.081044 0.528537 + 18 7 0 -0.476065 1.790258 -0.314138 + 19 6 0 -1.494793 2.505643 -0.813164 + 20 6 0 -1.247529 3.704566 -1.495623 + 21 6 0 0.054554 4.160472 -1.635461 + 22 6 0 1.088981 3.439612 -1.049160 + 23 6 0 0.783949 2.257595 -0.376054 + 24 6 0 1.799625 1.493449 0.387077 + 25 6 0 3.153314 1.830402 0.384656 + 26 6 0 4.015287 1.124231 1.215087 + 27 6 0 3.499439 0.128287 2.031606 + 28 6 0 2.133056 -0.175690 1.976412 + 29 7 0 1.324664 0.491522 1.142234 + 30 6 0 -2.887017 2.012697 -0.608707 + 31 1 0 -2.087989 4.268739 -1.902971 + 32 1 0 0.264021 5.088860 -2.171409 + 33 1 0 2.112375 3.808812 -1.095517 + 34 1 0 3.531895 2.630647 -0.249661 + 35 1 0 5.080937 1.363235 1.234974 + 36 1 0 4.142269 -0.425968 2.717426 + 37 6 0 1.543652 -1.239061 2.839676 + 38 1 0 -2.980311 1.535101 0.379030 + 39 1 0 -3.141600 1.249790 -1.359722 + 40 1 0 -3.604768 2.839063 -0.695106 + 41 1 0 1.448151 -2.177267 2.272257 + 42 1 0 0.530698 -0.952912 3.161340 + 43 1 0 2.180944 -1.432452 3.712565 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1829349 0.1418790 0.1331430 + Leave Link 202 at Thu Nov 9 17:39:49 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3693.5198421416 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0711610444 Hartrees. + Nuclear repulsion after empirical dispersion term = 3693.4486810972 Hartrees. + No density basis found on file 724. + Leave Link 301 at Thu Nov 9 17:39:49 2023, MaxMem= 4718592000 cpu: 0.8 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24479 LenP2D= 63955. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.36D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Thu Nov 9 17:39:50 2023, MaxMem= 4718592000 cpu: 23.8 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Nov 9 17:39:50 2023, MaxMem= 4718592000 cpu: 1.8 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999877 -0.015224 -0.003728 -0.000493 Ang= -1.80 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0013 S= 0.6186 + Generating alternative initial guess. + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -5223.57610338015 + Leave Link 401 at Thu Nov 9 17:39:52 2023, MaxMem= 4718592000 cpu: 49.5 elap: 1.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.23442059183 + DIIS: error= 7.23D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.23442059183 IErMin= 1 ErrMin= 7.23D-04 + ErrMax= 7.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-03 BMatP= 3.17D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.23D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.541 Goal= None Shift= 0.000 + Gap= 0.504 Goal= None Shift= 0.000 + RMSDP=8.60D-05 MaxDP=3.81D-03 OVMax= 5.95D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 8.60D-05 CP: 1.00D+00 + E= -5223.23546484912 Delta-E= -0.001044257288 Rises=F Damp=F + DIIS: error= 1.16D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.23546484912 IErMin= 2 ErrMin= 1.16D-04 + ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-05 BMatP= 3.17D-03 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 + Coeff-Com: -0.342D-01 0.103D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.342D-01 0.103D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=2.69D-05 MaxDP=1.07D-03 DE=-1.04D-03 OVMax= 2.64D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.67D-05 CP: 1.00D+00 1.04D+00 + E= -5223.23545507812 Delta-E= 0.000009770996 Rises=F Damp=F + DIIS: error= 1.62D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -5223.23546484912 IErMin= 2 ErrMin= 1.16D-04 + ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-04 BMatP= 7.53D-05 + IDIUse=3 WtCom= 4.40D-01 WtEn= 5.60D-01 + Coeff-Com: -0.388D-01 0.664D+00 0.375D+00 + Coeff-En: 0.000D+00 0.594D+00 0.406D+00 + Coeff: -0.171D-01 0.625D+00 0.392D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=1.82D-05 MaxDP=1.22D-03 DE= 9.77D-06 OVMax= 4.12D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 9.61D-06 CP: 1.00D+00 1.08D+00 4.36D-01 + E= -5223.23548528818 Delta-E= -0.000030210060 Rises=F Damp=F + DIIS: error= 1.17D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.23548528818 IErMin= 2 ErrMin= 1.16D-04 + ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-05 BMatP= 7.53D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 + Coeff-Com: -0.283D-01 0.422D+00 0.332D+00 0.274D+00 + Coeff-En: 0.000D+00 0.000D+00 0.186D+00 0.814D+00 + Coeff: -0.283D-01 0.422D+00 0.332D+00 0.275D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=5.11D-06 MaxDP=3.77D-04 DE=-3.02D-05 OVMax= 1.59D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.02D-06 CP: 1.00D+00 1.08D+00 4.82D-01 6.99D-01 + E= -5223.23549243947 Delta-E= -0.000007151284 Rises=F Damp=F + DIIS: error= 3.88D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.23549243947 IErMin= 5 ErrMin= 3.88D-05 + ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-06 BMatP= 7.03D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.980D-02 0.117D+00 0.163D+00 0.242D+00 0.488D+00 + Coeff: -0.980D-02 0.117D+00 0.163D+00 0.242D+00 0.488D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=3.54D-06 MaxDP=2.51D-04 DE=-7.15D-06 OVMax= 1.11D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.97D-06 CP: 1.00D+00 1.08D+00 5.17D-01 7.84D-01 6.42D-01 + E= -5223.23549391492 Delta-E= -0.000001475455 Rises=F Damp=F + DIIS: error= 1.70D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.23549391492 IErMin= 6 ErrMin= 1.70D-05 + ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 8.12D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.701D-03-0.311D-01 0.270D-01 0.565D-01 0.366D+00 0.581D+00 + Coeff: 0.701D-03-0.311D-01 0.270D-01 0.565D-01 0.366D+00 0.581D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=1.95D-06 MaxDP=1.07D-04 DE=-1.48D-06 OVMax= 4.63D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.34D-06 CP: 1.00D+00 1.09D+00 5.27D-01 8.89D-01 8.70D-01 + CP: 9.39D-01 + E= -5223.23549454643 Delta-E= -0.000000631508 Rises=F Damp=F + DIIS: error= 9.67D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.23549454643 IErMin= 7 ErrMin= 9.67D-06 + ErrMax= 9.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-07 BMatP= 1.99D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.177D-02-0.342D-01-0.365D-02-0.173D-01 0.158D+00 0.302D+00 + Coeff-Com: 0.593D+00 + Coeff: 0.177D-02-0.342D-01-0.365D-02-0.173D-01 0.158D+00 0.302D+00 + Coeff: 0.593D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=1.19D-06 MaxDP=9.43D-05 DE=-6.32D-07 OVMax= 3.98D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 7.66D-07 CP: 1.00D+00 1.09D+00 5.35D-01 9.44D-01 9.21D-01 + CP: 1.14D+00 1.21D+00 + E= -5223.23549477894 Delta-E= -0.000000232512 Rises=F Damp=F + DIIS: error= 7.90D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.23549477894 IErMin= 8 ErrMin= 7.90D-06 + ErrMax= 7.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 3.61D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.893D-03-0.411D-02-0.162D-01-0.733D-01-0.100D+00-0.194D+00 + Coeff-Com: 0.429D+00 0.959D+00 + Coeff: 0.893D-03-0.411D-02-0.162D-01-0.733D-01-0.100D+00-0.194D+00 + Coeff: 0.429D+00 0.959D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=1.87D-06 MaxDP=1.66D-04 DE=-2.33D-07 OVMax= 6.61D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 5.30D-07 CP: 1.00D+00 1.09D+00 5.46D-01 1.02D+00 1.07D+00 + CP: 1.44D+00 2.08D+00 1.46D+00 + E= -5223.23549509963 Delta-E= -0.000000320684 Rises=F Damp=F + DIIS: error= 5.81D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.23549509963 IErMin= 9 ErrMin= 5.81D-06 + ErrMax= 5.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-08 BMatP= 2.37D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.703D-03 0.230D-01-0.603D-02-0.456D-01-0.169D+00-0.352D+00 + Coeff-Com: -0.121D+00 0.683D+00 0.989D+00 + Coeff: -0.703D-03 0.230D-01-0.603D-02-0.456D-01-0.169D+00-0.352D+00 + Coeff: -0.121D+00 0.683D+00 0.989D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=2.02D-06 MaxDP=1.99D-04 DE=-3.21D-07 OVMax= 7.43D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.16D-07 CP: 1.00D+00 1.09D+00 5.50D-01 1.11D+00 1.17D+00 + CP: 1.78D+00 2.96D+00 2.43D+00 1.47D+00 + E= -5223.23549531851 Delta-E= -0.000000218879 Rises=F Damp=F + DIIS: error= 5.19D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.23549531851 IErMin=10 ErrMin= 5.19D-06 + ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-08 BMatP= 7.85D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.708D-03 0.146D-01 0.244D-02-0.422D-02-0.539D-01-0.129D+00 + Coeff-Com: -0.212D+00 0.618D-01 0.548D+00 0.773D+00 + Coeff: -0.708D-03 0.146D-01 0.244D-02-0.422D-02-0.539D-01-0.129D+00 + Coeff: -0.212D+00 0.618D-01 0.548D+00 0.773D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=9.45D-07 MaxDP=9.66D-05 DE=-2.19D-07 OVMax= 3.10D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 5.58D-07 CP: 1.00D+00 1.09D+00 5.53D-01 1.14D+00 1.22D+00 + CP: 1.92D+00 3.00D+00 2.86D+00 2.07D+00 1.31D+00 + E= -5223.23549538805 Delta-E= -0.000000069549 Rises=F Damp=F + DIIS: error= 4.08D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.23549538805 IErMin=11 ErrMin= 4.08D-06 + ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 3.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.247D-04-0.397D-02 0.426D-02 0.204D-01 0.553D-01 0.103D+00 + Coeff-Com: -0.587D-01-0.298D+00-0.203D+00 0.436D+00 0.945D+00 + Coeff: -0.247D-04-0.397D-02 0.426D-02 0.204D-01 0.553D-01 0.103D+00 + Coeff: -0.587D-01-0.298D+00-0.203D+00 0.436D+00 0.945D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=7.15D-07 MaxDP=7.55D-05 DE=-6.95D-08 OVMax= 2.62D-04 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 2.81D-07 CP: 1.00D+00 1.09D+00 5.53D-01 1.15D+00 1.25D+00 + CP: 2.00D+00 3.00D+00 3.00D+00 2.54D+00 2.03D+00 + CP: 1.66D+00 + E= -5223.23549543049 Delta-E= -0.000000042435 Rises=F Damp=F + DIIS: error= 3.06D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.23549543049 IErMin=12 ErrMin= 3.06D-06 + ErrMax= 3.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-09 BMatP= 1.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.299D-03-0.928D-02 0.199D-02 0.166D-01 0.599D-01 0.127D+00 + Coeff-Com: 0.610D-01-0.218D+00-0.389D+00-0.735D-01 0.634D+00 0.790D+00 + Coeff: 0.299D-03-0.928D-02 0.199D-02 0.166D-01 0.599D-01 0.127D+00 + Coeff: 0.610D-01-0.218D+00-0.389D+00-0.735D-01 0.634D+00 0.790D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=4.54D-07 MaxDP=4.90D-05 DE=-4.24D-08 OVMax= 1.92D-04 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.95D-07 CP: 1.00D+00 1.09D+00 5.53D-01 1.16D+00 1.25D+00 + CP: 2.04D+00 3.00D+00 3.00D+00 2.89D+00 2.55D+00 + CP: 2.08D+00 1.35D+00 + E= -5223.23549545351 Delta-E= -0.000000023025 Rises=F Damp=F + DIIS: error= 2.38D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.23549545351 IErMin=13 ErrMin= 2.38D-06 + ErrMax= 2.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-09 BMatP= 9.14D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.144D-03-0.983D-03-0.191D-02-0.862D-02-0.134D-01-0.256D-01 + Coeff-Com: 0.615D-01 0.118D+00-0.273D-02-0.339D+00-0.400D+00 0.372D+00 + Coeff-Com: 0.124D+01 + Coeff: 0.144D-03-0.983D-03-0.191D-02-0.862D-02-0.134D-01-0.256D-01 + Coeff: 0.615D-01 0.118D+00-0.273D-02-0.339D+00-0.400D+00 0.372D+00 + Coeff: 0.124D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=4.91D-07 MaxDP=5.72D-05 DE=-2.30D-08 OVMax= 2.32D-04 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 2.03D-07 CP: 1.00D+00 1.09D+00 5.53D-01 1.17D+00 1.26D+00 + CP: 2.06D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.46D+00 2.06D+00 1.98D+00 + E= -5223.23549547282 Delta-E= -0.000000019307 Rises=F Damp=F + DIIS: error= 1.31D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.23549547282 IErMin=14 ErrMin= 1.31D-06 + ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 4.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.856D-04 0.495D-02-0.246D-02-0.155D-01-0.438D-01-0.920D-01 + Coeff-Com: 0.104D-02 0.203D+00 0.237D+00-0.180D+00-0.639D+00-0.205D+00 + Coeff-Com: 0.817D+00 0.916D+00 + Coeff: -0.856D-04 0.495D-02-0.246D-02-0.155D-01-0.438D-01-0.920D-01 + Coeff: 0.104D-02 0.203D+00 0.237D+00-0.180D+00-0.639D+00-0.205D+00 + Coeff: 0.817D+00 0.916D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=3.72D-07 MaxDP=4.85D-05 DE=-1.93D-08 OVMax= 1.82D-04 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 1.67D-07 CP: 1.00D+00 1.09D+00 5.53D-01 1.17D+00 1.26D+00 + CP: 2.07D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.72D+00 2.56D+00 2.94D+00 1.89D+00 + E= -5223.23549548257 Delta-E= -0.000000009746 Rises=F Damp=F + DIIS: error= 8.36D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.23549548257 IErMin=15 ErrMin= 8.36D-07 + ErrMax= 8.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 2.44D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-03 0.289D-02-0.760D-03-0.322D-02-0.189D-01-0.332D-01 + Coeff-Com: -0.234D-01 0.525D-01 0.116D+00 0.464D-01-0.149D+00-0.245D+00 + Coeff-Com: -0.109D+00 0.445D+00 0.919D+00 + Coeff: -0.101D-03 0.289D-02-0.760D-03-0.322D-02-0.189D-01-0.332D-01 + Coeff: -0.234D-01 0.525D-01 0.116D+00 0.464D-01-0.149D+00-0.245D+00 + Coeff: -0.109D+00 0.445D+00 0.919D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=2.09D-07 MaxDP=2.92D-05 DE=-9.75D-09 OVMax= 1.05D-04 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 1.23D-07 CP: 1.00D+00 1.09D+00 5.53D-01 1.17D+00 1.27D+00 + CP: 2.08D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.82D+00 2.83D+00 3.00D+00 2.49D+00 1.32D+00 + E= -5223.23549548639 Delta-E= -0.000000003820 Rises=F Damp=F + DIIS: error= 6.56D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -5223.23549548639 IErMin=16 ErrMin= 6.56D-07 + ErrMax= 6.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-10 BMatP= 1.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.843D-05-0.966D-03 0.537D-03 0.665D-02 0.956D-02 0.290D-01 + Coeff-Com: -0.960D-02-0.715D-01-0.617D-01 0.108D+00 0.249D+00-0.221D-01 + Coeff-Com: -0.460D+00-0.240D+00 0.464D+00 0.999D+00 + Coeff: -0.843D-05-0.966D-03 0.537D-03 0.665D-02 0.956D-02 0.290D-01 + Coeff: -0.960D-02-0.715D-01-0.617D-01 0.108D+00 0.249D+00-0.221D-01 + Coeff: -0.460D+00-0.240D+00 0.464D+00 0.999D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=1.57D-07 MaxDP=2.11D-05 DE=-3.82D-09 OVMax= 7.60D-05 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 5.65D-08 CP: 1.00D+00 1.09D+00 5.53D-01 1.17D+00 1.27D+00 + CP: 2.08D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.87D+00 2.97D+00 3.00D+00 2.88D+00 1.66D+00 + CP: 1.79D+00 + E= -5223.23549548843 Delta-E= -0.000000002041 Rises=F Damp=F + DIIS: error= 4.89D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -5223.23549548843 IErMin=17 ErrMin= 4.89D-07 + ErrMax= 4.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 7.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.481D-04-0.195D-02 0.500D-03 0.524D-02 0.138D-01 0.310D-01 + Coeff-Com: 0.737D-02-0.632D-01-0.884D-01 0.276D-01 0.200D+00 0.115D+00 + Coeff-Com: -0.143D+00-0.369D+00-0.309D+00 0.456D+00 0.112D+01 + Coeff: 0.481D-04-0.195D-02 0.500D-03 0.524D-02 0.138D-01 0.310D-01 + Coeff: 0.737D-02-0.632D-01-0.884D-01 0.276D-01 0.200D+00 0.115D+00 + Coeff: -0.143D+00-0.369D+00-0.309D+00 0.456D+00 0.112D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=1.36D-07 MaxDP=1.73D-05 DE=-2.04D-09 OVMax= 6.27D-05 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 5.87D-08 CP: 1.00D+00 1.09D+00 5.53D-01 1.17D+00 1.27D+00 + CP: 2.08D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.90D+00 3.00D+00 3.00D+00 3.00D+00 1.91D+00 + CP: 2.52D+00 1.79D+00 + E= -5223.23549548963 Delta-E= -0.000000001199 Rises=F Damp=F + DIIS: error= 2.66D-07 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -5223.23549548963 IErMin=18 ErrMin= 2.66D-07 + ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 2.99D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.331D-04-0.632D-03-0.116D-03 0.525D-04 0.192D-02 0.296D-02 + Coeff-Com: 0.101D-01 0.297D-02-0.175D-01-0.455D-01-0.204D-01 0.770D-01 + Coeff-Com: 0.175D+00-0.869D-01-0.438D+00-0.270D+00 0.678D+00 0.931D+00 + Coeff: 0.331D-04-0.632D-03-0.116D-03 0.525D-04 0.192D-02 0.296D-02 + Coeff: 0.101D-01 0.297D-02-0.175D-01-0.455D-01-0.204D-01 0.770D-01 + Coeff: 0.175D+00-0.869D-01-0.438D+00-0.270D+00 0.678D+00 0.931D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=9.49D-08 MaxDP=1.16D-05 DE=-1.20D-09 OVMax= 3.97D-05 + + Cycle 19 Pass 1 IDiag 1: + RMSU= 2.81D-08 CP: 1.00D+00 1.09D+00 5.53D-01 1.17D+00 1.27D+00 + CP: 2.08D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.91D+00 3.00D+00 3.00D+00 3.00D+00 2.07D+00 + CP: 3.00D+00 2.54D+00 1.75D+00 + E= -5223.23549549021 Delta-E= -0.000000000582 Rises=F Damp=F + DIIS: error= 1.83D-07 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -5223.23549549021 IErMin=19 ErrMin= 1.83D-07 + ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-11 BMatP= 2.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.691D-05 0.708D-03-0.426D-03-0.254D-02-0.735D-02-0.153D-01 + Coeff-Com: 0.137D-02 0.371D-01 0.386D-01-0.401D-01-0.120D+00-0.187D-01 + Coeff-Com: 0.174D+00 0.154D+00-0.732D-01-0.411D+00-0.251D+00 0.525D+00 + Coeff-Com: 0.101D+01 + Coeff: -0.691D-05 0.708D-03-0.426D-03-0.254D-02-0.735D-02-0.153D-01 + Coeff: 0.137D-02 0.371D-01 0.386D-01-0.401D-01-0.120D+00-0.187D-01 + Coeff: 0.174D+00 0.154D+00-0.732D-01-0.411D+00-0.251D+00 0.525D+00 + Coeff: 0.101D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=6.93D-08 MaxDP=8.99D-06 DE=-5.82D-10 OVMax= 3.17D-05 + + Cycle 20 Pass 1 IDiag 1: + RMSU= 4.46D-08 CP: 1.00D+00 1.09D+00 5.53D-01 1.17D+00 1.27D+00 + CP: 2.08D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 2.91D+00 3.00D+00 3.00D+00 3.00D+00 2.17D+00 + CP: 3.00D+00 3.00D+00 2.39D+00 1.42D+00 + E= -5223.23549549037 Delta-E= -0.000000000156 Rises=F Damp=F + DIIS: error= 9.24D-08 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23549549037 IErMin=20 ErrMin= 9.24D-08 + ErrMax= 9.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 8.38D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.107D-04 0.461D-03-0.142D-03-0.117D-02-0.346D-02-0.742D-02 + Coeff-Com: -0.175D-02 0.151D-01 0.203D-01-0.692D-02-0.459D-01-0.246D-01 + Coeff-Com: 0.346D-01 0.848D-01 0.662D-01-0.118D+00-0.258D+00 0.119D-01 + Coeff-Com: 0.448D+00 0.786D+00 + Coeff: -0.107D-04 0.461D-03-0.142D-03-0.117D-02-0.346D-02-0.742D-02 + Coeff: -0.175D-02 0.151D-01 0.203D-01-0.692D-02-0.459D-01-0.246D-01 + Coeff: 0.346D-01 0.848D-01 0.662D-01-0.118D+00-0.258D+00 0.119D-01 + Coeff: 0.448D+00 0.786D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=2.14D-08 MaxDP=3.22D-06 DE=-1.56D-10 OVMax= 1.02D-05 + + Cycle 21 Pass 1 IDiag 1: + Restarting incremental Fock formation. + E= -5223.23549549041 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 7.07D-08 at cycle 21 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23549549041 IErMin=20 ErrMin= 7.07D-08 + ErrMax= 7.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 2.06D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-03 0.126D-03 0.461D-03 0.172D-02 0.314D-02-0.136D-02 + Coeff-Com: -0.940D-02-0.705D-02 0.145D-01 0.302D-01-0.495D-02-0.618D-01 + Coeff-Com: -0.215D-01 0.738D-01 0.124D+00-0.405D-01-0.240D+00-0.196D+00 + Coeff-Com: 0.465D+00 0.869D+00 + Coeff: -0.101D-03 0.126D-03 0.461D-03 0.172D-02 0.314D-02-0.136D-02 + Coeff: -0.940D-02-0.705D-02 0.145D-01 0.302D-01-0.495D-02-0.618D-01 + Coeff: -0.215D-01 0.738D-01 0.124D+00-0.405D-01-0.240D+00-0.196D+00 + Coeff: 0.465D+00 0.869D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=1.50D-08 MaxDP=2.22D-06 DE=-4.55D-11 OVMax= 6.76D-06 + + Cycle 22 Pass 1 IDiag 1: + RMSU= 1.50D-08 CP: 1.00D+00 + E= -5223.23549549038 Delta-E= 0.000000000029 Rises=F Damp=F + DIIS: error= 5.31D-08 at cycle 22 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -5223.23549549041 IErMin=20 ErrMin= 5.31D-08 + ErrMax= 5.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-12 BMatP= 1.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.956D-04 0.892D-04 0.680D-03 0.139D-02-0.472D-04-0.406D-02 + Coeff-Com: -0.371D-02 0.610D-02 0.153D-01 0.456D-03-0.271D-01-0.222D-01 + Coeff-Com: 0.141D-01 0.832D-01 0.506D-01-0.996D-01-0.251D+00-0.140D+00 + Coeff-Com: 0.442D+00 0.934D+00 + Coeff: -0.956D-04 0.892D-04 0.680D-03 0.139D-02-0.472D-04-0.406D-02 + Coeff: -0.371D-02 0.610D-02 0.153D-01 0.456D-03-0.271D-01-0.222D-01 + Coeff: 0.141D-01 0.832D-01 0.506D-01-0.996D-01-0.251D+00-0.140D+00 + Coeff: 0.442D+00 0.934D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=1.19D-08 MaxDP=1.60D-06 DE= 2.91D-11 OVMax= 4.85D-06 + + Cycle 23 Pass 1 IDiag 1: + RMSU= 5.63D-09 CP: 1.00D+00 1.70D+00 + E= -5223.23549549047 Delta-E= -0.000000000091 Rises=F Damp=F + DIIS: error= 3.12D-08 at cycle 23 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23549549047 IErMin=20 ErrMin= 3.12D-08 + ErrMax= 3.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 4.75D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.123D-04 0.970D-04 0.270D-03 0.445D-03 0.134D-03-0.112D-02 + Coeff-Com: -0.190D-02-0.676D-03 0.485D-02 0.933D-02-0.706D-02-0.299D-01 + Coeff-Com: -0.965D-02 0.485D-01 0.638D-01-0.383D-01-0.283D+00-0.214D+00 + Coeff-Com: 0.404D+00 0.105D+01 + Coeff: 0.123D-04 0.970D-04 0.270D-03 0.445D-03 0.134D-03-0.112D-02 + Coeff: -0.190D-02-0.676D-03 0.485D-02 0.933D-02-0.706D-02-0.299D-01 + Coeff: -0.965D-02 0.485D-01 0.638D-01-0.383D-01-0.283D+00-0.214D+00 + Coeff: 0.404D+00 0.105D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=9.67D-09 MaxDP=1.35D-06 DE=-9.09D-11 OVMax= 3.75D-06 + + Cycle 24 Pass 1 IDiag 1: + RMSU= 3.58D-09 CP: 1.00D+00 2.24D+00 1.64D+00 + E= -5223.23549549046 Delta-E= 0.000000000015 Rises=F Damp=F + DIIS: error= 1.60D-08 at cycle 24 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -5223.23549549047 IErMin=20 ErrMin= 1.60D-08 + ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-13 BMatP= 1.87D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.740D-05-0.789D-05 0.374D-03 0.800D-03-0.199D-03-0.276D-02 + Coeff-Com: -0.377D-02 0.287D-02 0.117D-01 0.281D-02-0.184D-01-0.312D-01 + Coeff-Com: 0.503D-02 0.632D-01 0.715D-01-0.813D-01-0.253D+00-0.154D+00 + Coeff-Com: 0.450D+00 0.936D+00 + Coeff: -0.740D-05-0.789D-05 0.374D-03 0.800D-03-0.199D-03-0.276D-02 + Coeff: -0.377D-02 0.287D-02 0.117D-01 0.281D-02-0.184D-01-0.312D-01 + Coeff: 0.503D-02 0.632D-01 0.715D-01-0.813D-01-0.253D+00-0.154D+00 + Coeff: 0.450D+00 0.936D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=5.61D-09 MaxDP=6.94D-07 DE= 1.46D-11 OVMax= 2.26D-06 + + SCF Done: E(UPBE1PBE) = -5223.23549549 A.U. after 24 cycles + NFock= 24 Conv=0.56D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.9982 S= 0.6172 + = 0.00000000000 + KE= 5.024861855652D+03 PE=-1.972856585130D+04 EE= 5.787019819062D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.9982, after 0.7555 + Leave Link 502 at Thu Nov 9 17:42:08 2023, MaxMem= 4718592000 cpu: 4853.3 elap: 135.8 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24479 LenP2D= 63955. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Thu Nov 9 17:42:09 2023, MaxMem= 4718592000 cpu: 34.0 elap: 1.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Nov 9 17:42:09 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Thu Nov 9 17:42:24 2023, MaxMem= 4718592000 cpu: 554.6 elap: 15.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 3.14898191D+00 1.89658490D+00-1.66612822D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000284704 -0.000093758 0.000120196 + 2 6 0.000025502 0.000006723 -0.000011922 + 3 6 -0.000015984 -0.000002539 0.000002274 + 4 6 0.000003750 0.000017638 -0.000005284 + 5 6 -0.000001504 -0.000010834 0.000007626 + 6 6 0.000019659 0.000004444 -0.000018786 + 7 1 0.000000403 0.000000924 -0.000003850 + 8 1 0.000000835 -0.000001092 -0.000000978 + 9 6 -0.000004173 0.000003381 0.000002743 + 10 1 -0.000000332 -0.000000800 0.000001059 + 11 1 0.000000387 -0.000001367 0.000001078 + 12 1 0.000003263 -0.000009116 0.000005969 + 13 1 0.000001378 0.000002579 0.000000478 + 14 1 0.000000991 0.000006410 -0.000000831 + 15 53 0.000230351 -0.000129727 0.000091165 + 16 35 0.000002875 -0.000007755 0.000001449 + 17 28 -0.000026186 0.000212159 -0.000206194 + 18 7 0.000033212 0.000029498 0.000013173 + 19 6 -0.000007352 0.000004617 0.000006697 + 20 6 0.000001535 -0.000006672 -0.000003520 + 21 6 0.000000057 -0.000002492 -0.000003507 + 22 6 -0.000001421 0.000003542 0.000004055 + 23 6 0.000000532 0.000006142 -0.000001214 + 24 6 -0.000000330 -0.000003592 0.000000290 + 25 6 -0.000002162 0.000000057 -0.000000565 + 26 6 -0.000005508 -0.000003623 -0.000008341 + 27 6 0.000006917 -0.000004747 -0.000002792 + 28 6 -0.000004145 -0.000001150 0.000026213 + 29 7 0.000009059 -0.000029505 -0.000004138 + 30 6 0.000000395 -0.000010997 0.000003462 + 31 1 -0.000000401 0.000000349 -0.000001121 + 32 1 -0.000000496 0.000000537 -0.000001178 + 33 1 -0.000000853 0.000000954 -0.000002246 + 34 1 0.000001204 0.000002478 0.000001115 + 35 1 0.000000604 -0.000000318 -0.000001457 + 36 1 0.000000928 -0.000000273 -0.000000937 + 37 6 0.000012496 -0.000003078 0.000005473 + 38 1 -0.000005371 -0.000001784 -0.000001395 + 39 1 -0.000003280 0.000005591 0.000001599 + 40 1 0.000001572 0.000002667 -0.000000750 + 41 1 0.000003550 0.000012798 -0.000011507 + 42 1 -0.000002347 0.000001470 -0.000002452 + 43 1 0.000005092 0.000000263 -0.000001149 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000284704 RMS 0.000046465 + Leave Link 716 at Thu Nov 9 17:42:24 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000182141 RMS 0.000019629 + Search for a saddle point. + Step number 5 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + ITU= 0 0 0 0 0 + Eigenvalues --- -0.00575 0.00021 0.00056 0.00154 0.00356 + Eigenvalues --- 0.00393 0.00771 0.00934 0.01147 0.01253 + Eigenvalues --- 0.01519 0.01538 0.01572 0.01635 0.01727 + Eigenvalues --- 0.01812 0.01869 0.01977 0.02055 0.02080 + Eigenvalues --- 0.02204 0.02267 0.02314 0.02340 0.02353 + Eigenvalues --- 0.02370 0.02423 0.02447 0.02526 0.02571 + Eigenvalues --- 0.02753 0.02887 0.02909 0.02978 0.03734 + Eigenvalues --- 0.04228 0.04553 0.05068 0.05244 0.05270 + Eigenvalues --- 0.05459 0.05561 0.05603 0.05655 0.05906 + Eigenvalues --- 0.07678 0.07761 0.10479 0.10655 0.10944 + Eigenvalues --- 0.11090 0.11347 0.11414 0.11530 0.11781 + Eigenvalues --- 0.11903 0.11920 0.12068 0.12252 0.12304 + Eigenvalues --- 0.12381 0.13095 0.13625 0.13793 0.14078 + Eigenvalues --- 0.14126 0.14238 0.14839 0.15290 0.16012 + Eigenvalues --- 0.17565 0.17677 0.19003 0.19252 0.19272 + Eigenvalues --- 0.19442 0.19746 0.20003 0.20257 0.21405 + Eigenvalues --- 0.24574 0.25180 0.29736 0.30453 0.31440 + Eigenvalues --- 0.32852 0.32957 0.33569 0.33824 0.33899 + Eigenvalues --- 0.34338 0.34425 0.34673 0.34895 0.35075 + Eigenvalues --- 0.35146 0.35306 0.35761 0.35857 0.36092 + Eigenvalues --- 0.36316 0.36515 0.36584 0.36623 0.36900 + Eigenvalues --- 0.36990 0.37147 0.37900 0.40417 0.41480 + Eigenvalues --- 0.42595 0.45444 0.46189 0.46795 0.46903 + Eigenvalues --- 0.47276 0.49148 0.50037 0.51623 0.52400 + Eigenvalues --- 0.52624 0.57288 0.57578 + Eigenvectors required to have negative eigenvalues: + R3 D5 D6 A27 D11 + 1 0.42878 0.30229 0.27285 0.24916 -0.23575 + D12 R17 D14 D15 A33 + 1 -0.22050 -0.21660 -0.19561 -0.19452 -0.17461 + RFO step: Lambda0=4.770348601D-07 Lambda=-2.32727780D-06. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00281762 RMS(Int)= 0.00001314 + Iteration 2 RMS(Cart)= 0.00001406 RMS(Int)= 0.00000078 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 + ITry= 1 IFail=0 DXMaxC= 1.89D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66304 -0.00002 0.00000 -0.00001 -0.00001 2.66303 + R2 2.65974 -0.00001 0.00000 -0.00012 -0.00012 2.65962 + R3 4.34264 0.00016 0.00000 -0.00070 -0.00071 4.34193 + R4 3.89436 0.00018 0.00000 0.00411 0.00412 3.89848 + R5 2.61859 0.00001 0.00000 -0.00008 -0.00008 2.61851 + R6 2.06288 -0.00000 0.00000 -0.00001 -0.00001 2.06287 + R7 2.65775 -0.00001 0.00000 0.00011 0.00011 2.65786 + R8 2.06810 -0.00000 0.00000 0.00000 0.00000 2.06811 + R9 2.64348 0.00001 0.00000 -0.00008 -0.00008 2.64340 + R10 2.83246 0.00000 0.00000 0.00001 0.00001 2.83247 + R11 2.63175 0.00001 0.00000 0.00011 0.00011 2.63186 + R12 2.06784 -0.00000 0.00000 -0.00002 -0.00002 2.06782 + R13 2.06464 -0.00000 0.00000 -0.00002 -0.00002 2.06462 + R14 2.07756 0.00000 0.00000 -0.00005 -0.00005 2.07751 + R15 2.07966 0.00000 0.00000 0.00008 0.00008 2.07974 + R16 2.08702 -0.00001 0.00000 -0.00007 -0.00007 2.08695 + R17 5.07410 0.00015 0.00000 0.00660 0.00661 5.08071 + R18 4.51823 0.00000 0.00000 -0.00053 -0.00053 4.51769 + R19 3.88562 0.00003 0.00000 -0.00031 -0.00031 3.88531 + R20 3.97240 -0.00004 0.00000 -0.00159 -0.00159 3.97080 + R21 2.53435 -0.00001 0.00000 -0.00008 -0.00008 2.53427 + R22 2.54228 0.00001 0.00000 0.00003 0.00003 2.54231 + R23 2.64852 -0.00001 0.00000 -0.00003 -0.00003 2.64849 + R24 2.81759 -0.00000 0.00000 0.00002 0.00002 2.81760 + R25 2.62041 0.00000 0.00000 0.00002 0.00002 2.62042 + R26 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06197 + R27 2.62762 -0.00000 0.00000 0.00003 0.00003 2.62765 + R28 2.06406 -0.00000 0.00000 0.00000 0.00000 2.06406 + R29 2.63431 0.00000 0.00000 -0.00001 -0.00001 2.63430 + R30 2.05780 0.00000 0.00000 0.00001 0.00001 2.05781 + R31 2.80157 0.00002 0.00000 0.00003 0.00003 2.80160 + R32 2.63616 0.00001 0.00000 0.00002 0.00002 2.63619 + R33 2.53513 -0.00001 0.00000 -0.00000 -0.00000 2.53513 + R34 2.62617 0.00002 0.00000 0.00002 0.00002 2.62618 + R35 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 + R36 2.62169 0.00000 0.00000 0.00003 0.00003 2.62172 + R37 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06415 + R38 2.64727 -0.00001 0.00000 -0.00006 -0.00006 2.64721 + R39 2.06212 0.00000 0.00000 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-0.00042 1.73848 + A29 1.56354 0.00000 0.00000 0.00033 0.00033 1.56386 + A30 1.81380 -0.00001 0.00000 -0.00149 -0.00149 1.81230 + A31 1.82158 0.00002 0.00000 -0.00048 -0.00048 1.82110 + A32 2.54231 0.00000 0.00000 -0.00130 -0.00129 2.54102 + A33 1.96231 0.00000 0.00000 0.00232 0.00232 1.96463 + A34 1.84927 -0.00000 0.00000 0.00221 0.00221 1.85148 + A35 1.38507 0.00000 0.00000 0.00030 0.00030 1.38536 + A36 2.20335 0.00001 0.00000 0.00005 0.00005 2.20340 + A37 1.97430 -0.00001 0.00000 -0.00014 -0.00014 1.97416 + A38 2.10484 0.00000 0.00000 0.00009 0.00009 2.10494 + A39 2.09842 0.00000 0.00000 -0.00000 -0.00000 2.09842 + A40 2.07362 -0.00001 0.00000 -0.00021 -0.00021 2.07341 + A41 2.11102 0.00001 0.00000 0.00022 0.00022 2.11123 + A42 2.08980 0.00000 0.00000 -0.00004 -0.00004 2.08977 + A43 2.08081 -0.00000 0.00000 0.00004 0.00004 2.08085 + A44 2.11254 -0.00000 0.00000 -0.00000 -0.00000 2.11254 + A45 2.07784 0.00000 0.00000 0.00006 0.00006 2.07790 + A46 2.10484 -0.00000 0.00000 -0.00003 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0.00013 0.00013 1.88622 + A83 1.92585 -0.00000 0.00000 0.00013 0.00013 1.92598 + D1 -0.15627 0.00001 0.00000 0.00036 0.00036 -0.15591 + D2 3.03278 0.00000 0.00000 0.00027 0.00027 3.03305 + D3 -2.68941 0.00000 0.00000 -0.00059 -0.00059 -2.69000 + D4 0.49964 -0.00000 0.00000 -0.00068 -0.00068 0.49896 + D5 2.07353 0.00002 0.00000 -0.00196 -0.00196 2.07157 + D6 -1.02060 0.00001 0.00000 -0.00205 -0.00205 -1.02265 + D7 0.15941 -0.00001 0.00000 -0.00054 -0.00054 0.15886 + D8 -3.01035 -0.00000 0.00000 -0.00030 -0.00030 -3.01065 + D9 2.71444 0.00000 0.00000 0.00029 0.00029 2.71474 + D10 -0.45532 0.00001 0.00000 0.00054 0.00054 -0.45478 + D11 -2.14981 -0.00002 0.00000 0.00153 0.00153 -2.14828 + D12 0.96362 -0.00001 0.00000 0.00178 0.00178 0.96539 + D13 3.06379 -0.00001 0.00000 -0.00210 -0.00210 3.06169 + D14 0.23767 -0.00001 0.00000 0.00103 0.00103 0.23870 + D15 -1.14345 -0.00002 0.00000 0.00065 0.00065 -1.14280 + D16 -0.88245 0.00000 0.00000 -0.00346 -0.00346 -0.88591 + D17 2.57461 0.00000 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0.000020 0.000300 YES + Maximum Displacement 0.018942 0.001800 NO + RMS Displacement 0.002818 0.001200 NO + Predicted change in Energy=-9.251306D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Nov 9 17:42:25 2023, MaxMem= 4718592000 cpu: 10.9 elap: 0.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.274100 -1.310279 0.892664 + 2 6 0 -0.995702 -0.687199 1.930424 + 3 6 0 -2.356185 -0.917352 2.057530 + 4 6 0 -3.038155 -1.807463 1.208528 + 5 6 0 -2.281823 -2.513366 0.267046 + 6 6 0 -0.912932 -2.300771 0.123494 + 7 1 0 -0.491520 0.008703 2.603601 + 8 1 0 -2.913665 -0.387096 2.835825 + 9 6 0 -4.523385 -1.981764 1.310237 + 10 1 0 -4.854473 -2.919828 0.842229 + 11 1 0 -4.863460 -1.983816 2.356926 + 12 1 0 -5.049865 -1.156053 0.799703 + 13 1 0 -2.774608 -3.252608 -0.371746 + 14 1 0 -0.337231 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3.886233 + 18 N 3.146256 3.137039 4.147968 5.022183 5.065884 + 19 C 4.090874 4.003283 5.123249 6.150616 6.232309 + 20 C 5.147008 4.726641 5.668501 6.832750 7.154828 + 21 C 5.402297 4.724586 5.360367 6.521218 7.062859 + 22 C 4.719463 4.027595 4.446139 5.462289 6.040005 + 23 C 3.555796 3.173138 3.769056 4.629345 4.954087 + 24 C 3.408883 3.209092 3.417101 3.855520 4.105085 + 25 C 4.430087 3.995973 3.719237 3.969264 4.498059 + 26 C 4.959783 4.738513 4.246111 4.018766 4.387853 + 27 C 4.646510 4.819064 4.483623 3.979802 3.891788 + 28 C 3.671110 4.159385 4.209268 3.858164 3.440832 + 29 N 2.934464 3.301327 3.666244 3.776630 3.551497 + 30 C 4.491141 4.741242 6.027748 6.974244 6.818674 + 31 H 6.009077 5.609624 6.603489 7.813154 8.122311 + 32 H 6.399260 5.602062 6.116345 7.313621 7.974409 + 33 H 5.352748 4.536390 4.636944 5.558859 6.300152 + 34 H 5.111956 4.419264 4.056344 4.506960 5.267757 + 35 H 5.921088 5.581786 4.895317 4.583201 5.097873 + 36 H 5.445818 5.708823 5.270602 4.531096 4.318528 + 37 C 4.050223 4.929414 5.119673 4.571710 3.709588 + 38 H 4.430876 4.973312 6.248685 7.009202 6.657142 + 39 H 4.183609 4.445744 5.801284 6.776243 6.598031 + 40 H 5.576233 5.745341 7.009378 8.012267 7.905059 + 41 H 3.615722 4.619128 4.782009 4.084544 2.985991 + 42 H 4.174002 5.188361 5.641721 5.296839 4.398106 + 43 H 5.096828 5.918254 5.957550 5.257108 4.421084 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.414994 0.000000 + 8 H 3.875799 2.465232 0.000000 + 9 C 3.813856 4.678748 2.731589 0.000000 + 10 H 4.054080 5.542029 3.762432 1.099371 0.000000 + 11 H 4.549214 4.810908 2.565260 1.100550 1.780591 + 12 H 4.345326 5.038771 3.049662 1.104366 1.775074 + 13 H 2.148743 4.970043 4.303371 2.739039 2.431115 + 14 H 1.092548 4.318151 4.967159 4.689083 4.742570 + 15 I 3.148382 3.291569 5.308609 6.506253 6.952665 + 16 Br 4.577668 5.589945 7.216694 7.830519 8.209938 + 17 Ni 2.795925 3.263735 4.851185 5.782278 6.327280 + 18 N 4.284122 2.832771 4.589480 6.265030 7.073514 + 19 C 5.357402 3.386496 5.437620 7.410985 8.256195 + 20 C 6.446115 3.927938 5.720195 7.949538 8.894041 + 21 C 6.608007 3.990829 5.214293 7.435504 8.443591 + 22 C 5.753236 3.562719 4.345165 6.286212 7.278932 + 23 C 4.527758 2.966003 4.009467 5.645142 6.538107 + 24 C 3.941051 3.484561 3.812954 4.725258 5.519912 + 25 C 4.739221 4.327077 3.854297 4.396350 5.215462 + 26 C 4.871509 5.305750 4.498432 4.153138 4.749346 + 27 C 4.272036 5.552857 5.027511 4.293416 4.643811 + 28 C 3.372581 4.885646 4.961641 4.625737 4.991137 + 29 N 3.171866 3.825984 4.375274 4.803817 5.389331 + 30 C 5.716179 4.176146 6.482531 8.352144 9.101896 + 31 H 7.348876 4.726351 6.617351 8.948474 9.897366 + 32 H 7.603488 4.814075 5.806891 8.108105 9.154606 + 33 H 6.242253 4.184861 4.360929 6.136932 7.154205 + 34 H 5.565365 4.553589 3.894016 4.774675 5.694635 + 35 H 5.767150 6.134888 4.978658 4.363561 4.906141 + 36 H 4.838727 6.520249 5.828137 4.614697 4.734232 + 37 C 3.424311 5.732325 6.025518 5.396595 5.508885 + 38 H 5.476394 4.632516 6.846969 8.410013 9.068780 + 39 H 5.446804 3.841819 6.278684 8.200867 8.918870 + 40 H 6.813608 5.084354 7.378801 9.363841 10.146255 + 41 H 2.690911 5.529476 5.776407 4.967718 4.952393 + 42 H 3.780984 5.860137 6.566597 6.283750 6.461164 + 43 H 4.351172 6.749672 6.815121 5.850588 5.832463 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773381 0.000000 + 13 H 3.663166 3.308267 0.000000 + 14 H 5.481300 5.210304 2.476290 0.000000 + 15 I 6.941290 7.054284 5.249990 3.176351 0.000000 + 16 Br 8.643876 7.887927 6.228392 4.234718 4.002287 + 17 Ni 6.470470 5.921615 4.678677 3.001301 2.688595 + 18 N 6.739768 6.232264 6.019218 4.824611 3.767518 + 19 C 7.777304 7.424241 7.220955 5.841690 4.076705 + 20 C 8.180140 7.877929 8.178965 7.052969 5.282543 + 21 C 7.605835 7.222868 8.070327 7.353198 6.058593 + 22 C 6.547064 5.973719 6.991196 6.549341 5.858081 + 23 C 6.088511 5.423603 5.884848 5.243844 4.785660 + 24 C 5.358103 4.364351 4.883609 4.647596 5.135810 + 25 C 4.983593 3.746055 5.136216 5.518462 6.381019 + 26 C 4.914837 3.336234 4.742401 5.532678 7.040024 + 27 C 5.251850 3.671442 4.054633 4.706107 6.633248 + 28 C 5.594452 4.299641 3.756444 3.668038 5.430108 + 29 N 5.616666 4.581953 4.204968 3.642566 4.578812 + 30 C 8.756506 8.486599 7.759892 5.970826 3.680717 + 31 H 9.127233 8.914956 9.158818 7.910179 5.819747 + 32 H 8.176130 7.847480 8.982646 8.389900 7.052257 + 33 H 6.342807 5.672995 7.188669 7.101093 6.747946 + 34 H 5.154807 4.072095 5.955884 6.425978 7.008777 + 35 H 5.031120 3.369303 5.337687 6.449046 8.062485 + 36 H 5.624373 3.961528 4.202063 5.133455 7.414132 + 37 C 6.436078 5.244676 3.742717 3.254462 5.432113 + 38 H 8.937952 8.526579 7.503918 5.557748 3.574891 + 39 H 8.538031 8.475001 7.556269 5.692360 2.979612 + 40 H 9.729564 9.464351 8.852703 7.057477 4.658015 + 41 H 6.003443 5.025544 2.892184 2.356293 4.985540 + 42 H 7.280204 6.178879 4.555144 3.462096 5.127465 + 43 H 6.930699 5.586478 4.229544 4.129153 6.502549 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.390661 0.000000 + 18 N 3.703337 2.056019 0.000000 + 19 C 4.248383 3.047323 1.341078 0.000000 + 20 C 5.570473 4.340815 2.378105 1.401523 0.000000 + 21 C 6.274087 4.806582 2.764943 2.411422 1.386668 + 22 C 5.867522 4.212334 2.389542 2.757548 2.393557 + 23 C 4.620640 2.865058 1.345331 2.333546 2.733915 + 24 C 4.591292 2.875175 2.399666 3.649439 4.209440 + 25 C 5.852700 4.216215 3.696298 4.847378 5.139877 + 26 C 6.222070 4.820943 4.791037 6.031922 6.458071 + 27 C 5.470549 4.372851 4.905927 6.219832 6.911318 + 28 C 4.113279 3.095718 3.989691 5.303843 6.207967 + 29 N 3.593548 2.101257 2.655074 3.978475 4.888464 + 30 C 3.883759 3.300413 2.438866 1.491011 2.517481 + 31 H 6.213581 5.199818 3.356383 2.155950 1.091146 + 32 H 7.331924 5.896307 3.857116 3.407497 2.158173 + 33 H 6.691252 5.013718 3.374184 3.845773 3.385324 + 34 H 6.715175 5.004852 4.095720 5.059949 5.054959 + 35 H 7.290305 5.905814 5.784670 6.981569 7.279618 + 36 H 6.099591 5.235859 5.952260 7.268761 7.991408 + 37 C 3.682423 3.358898 4.816417 6.049045 7.142647 + 38 H 2.879022 2.876618 2.610172 2.137806 3.350763 + 39 H 4.270750 3.434406 2.914409 2.141838 3.102643 + 40 H 4.654850 4.362211 3.321355 2.139468 2.636302 + 41 H 3.976994 3.407443 5.108968 6.329645 7.484221 + 42 H 2.697921 2.997612 4.541332 5.645103 6.822305 + 43 H 4.499805 4.439440 5.802178 7.036360 8.079573 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390492 0.000000 + 23 C 2.395614 1.394009 0.000000 + 24 C 3.774844 2.521073 1.482541 0.000000 + 25 C 4.372098 2.984744 2.524995 1.395011 0.000000 + 26 C 5.747654 4.365061 3.776025 2.393975 1.389717 + 27 C 6.447900 5.125274 4.207721 2.730870 2.393659 + 28 C 6.013973 4.828581 3.643467 2.328801 2.756652 + 29 N 4.773800 3.680890 2.390879 1.341531 2.389655 + 30 C 3.784271 4.247251 3.686430 4.819176 6.124179 + 31 H 2.161899 3.392633 3.824206 5.297265 6.217224 + 32 H 1.092256 2.158701 3.392567 4.672437 5.050031 + 33 H 2.156389 1.088948 2.165319 2.767230 2.681559 + 34 H 4.044291 2.695089 2.776150 2.167807 1.089079 + 35 H 6.429172 5.046609 4.675513 3.391604 2.158022 + 36 H 7.529620 6.201213 5.296194 3.821366 3.392818 + 37 C 7.168915 6.100571 4.810627 3.680588 4.247317 + 38 H 4.490598 4.714616 3.906323 4.779517 6.140377 + 39 H 4.330901 4.773546 4.170763 5.247044 6.558237 + 40 H 4.003190 4.745508 4.438445 5.673201 6.917645 + 41 H 7.572780 6.533916 5.206152 4.140662 4.747354 + 42 H 7.027127 6.110034 4.784023 3.910535 4.725547 + 43 H 8.025786 6.900070 5.682448 4.446140 4.761009 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.387356 0.000000 + 28 C 2.410838 1.400845 0.000000 + 29 N 2.764939 2.377487 1.339606 0.000000 + 30 C 7.194145 7.162738 6.055382 4.807725 0.000000 + 31 H 7.540864 7.990347 7.253877 5.931749 2.721179 + 32 H 6.423700 7.262518 6.957978 5.765413 4.672805 + 33 H 4.021262 5.025196 5.031423 4.078366 5.334577 + 34 H 2.156075 3.386362 3.845503 3.374170 6.458699 + 35 H 1.092304 2.158904 3.407030 3.857175 8.204182 + 36 H 2.162479 1.091224 2.156054 3.355857 8.149578 + 37 C 3.786010 2.519553 1.491092 2.433850 6.487188 + 38 H 7.056780 6.832607 5.622351 4.493758 1.101097 + 39 H 7.607450 7.541389 6.402737 5.175962 1.100401 + 40 H 8.040496 8.077201 7.009550 5.759850 1.097971 + 41 H 4.315338 3.097291 2.136235 2.899294 6.677136 + 42 H 4.498617 3.354588 2.139016 2.607056 5.890421 + 43 H 4.017049 2.645329 2.143870 3.323282 7.498891 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505299 0.000000 + 33 H 4.301994 2.492507 0.000000 + 34 H 6.083177 4.518801 2.029949 0.000000 + 35 H 8.348002 6.978136 4.497705 2.492061 0.000000 + 36 H 9.066790 8.328218 6.049520 4.303434 2.505989 + 37 C 8.124533 8.172192 6.425680 5.335891 4.675488 + 38 H 3.672041 5.446734 5.769047 6.633495 8.107954 + 39 H 3.242089 5.194706 5.849695 6.904796 8.623330 + 40 H 2.410225 4.713347 5.812909 7.153828 9.018974 + 41 H 8.451673 8.597255 6.899946 5.815962 5.179937 + 42 H 7.731308 8.062681 6.579634 5.786035 5.456084 + 43 H 9.070567 8.990787 7.113423 5.833848 4.728639 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.725764 0.000000 + 38 H 7.747868 5.847463 0.000000 + 39 H 8.514610 6.767097 1.769463 0.000000 + 40 H 9.072326 7.456809 1.801095 1.783820 0.000000 + 41 H 3.246954 1.100559 6.074199 6.779460 7.708061 + 42 H 3.675619 1.100649 5.123979 6.230589 6.807544 + 43 H 2.417863 1.097928 6.823071 7.828251 8.434592 + 41 42 43 + 41 H 0.000000 + 42 H 1.769161 0.000000 + 43 H 1.779431 1.804820 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.82D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.226950 -1.198577 -0.991685 + 2 6 0 0.907781 -0.470825 -1.988044 + 3 6 0 2.259116 -0.692132 -2.200071 + 4 6 0 2.969600 -1.671421 -1.482861 + 5 6 0 2.249051 -2.471009 -0.589445 + 6 6 0 0.889878 -2.268889 -0.362588 + 7 1 0 0.380861 0.295679 -2.559423 + 8 1 0 2.786589 -0.083814 -2.941300 + 9 6 0 4.447199 -1.840494 -1.669281 + 10 1 0 4.789881 -2.824917 -1.319861 + 11 1 0 4.740669 -1.731561 -2.724374 + 12 1 0 5.003390 -1.076836 -1.097354 + 13 1 0 2.762662 -3.276854 -0.056351 + 14 1 0 0.341395 -2.920797 0.321402 + 15 53 0 -2.036309 -1.507234 -1.239870 + 16 35 0 -1.944891 -0.105631 2.507856 + 17 28 0 -0.602136 -0.079316 0.530085 + 18 7 0 -0.472964 1.792355 -0.310971 + 19 6 0 -1.490655 2.509757 -0.809097 + 20 6 0 -1.241715 3.709214 -1.489976 + 21 6 0 0.061037 4.163397 -1.629270 + 22 6 0 1.094523 3.440161 -1.044204 + 23 6 0 0.787813 2.257708 -0.372643 + 24 6 0 1.802423 1.490663 0.389024 + 25 6 0 3.156768 1.825027 0.386597 + 26 6 0 4.017671 1.116000 1.215715 + 27 6 0 3.500175 0.119986 2.031136 + 28 6 0 2.133181 -0.181131 1.976166 + 29 7 0 1.325831 0.488623 1.143003 + 30 6 0 -2.883443 2.018041 -0.605457 + 31 1 0 -2.081366 4.275174 -1.896517 + 32 1 0 0.271807 5.092240 -2.163919 + 33 1 0 2.118483 3.807848 -1.090273 + 34 1 0 3.536616 2.625460 -0.246740 + 35 1 0 5.083800 1.352865 1.235518 + 36 1 0 4.142167 -0.436387 2.716020 + 37 6 0 1.541588 -1.243639 2.838981 + 38 1 0 -2.976860 1.537256 0.380714 + 39 1 0 -3.139414 1.258096 -1.359012 + 40 1 0 -3.600153 2.845655 -0.688649 + 41 1 0 1.439784 -2.180216 2.270042 + 42 1 0 0.530809 -0.953642 3.164030 + 43 1 0 2.180503 -1.441731 3.709609 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1829097 0.1418230 0.1331287 + Leave Link 202 at Thu Nov 9 17:42:25 2023, MaxMem= 4718592000 cpu: 0.3 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3693.2133512438 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0711600448 Hartrees. + Nuclear repulsion after empirical dispersion term = 3693.1421911990 Hartrees. + No density basis found on file 724. + Leave Link 301 at Thu Nov 9 17:42:25 2023, MaxMem= 4718592000 cpu: 0.8 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24477 LenP2D= 63957. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.36D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Thu Nov 9 17:42:26 2023, MaxMem= 4718592000 cpu: 21.6 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Nov 9 17:42:26 2023, MaxMem= 4718592000 cpu: 1.8 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999999 -0.000838 0.000025 0.000647 Ang= -0.12 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9982 S= 0.6172 + Leave Link 401 at Thu Nov 9 17:42:26 2023, MaxMem= 4718592000 cpu: 11.8 elap: 0.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.23546143037 + DIIS: error= 2.55D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.23546143037 IErMin= 1 ErrMin= 2.55D-04 + ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-05 BMatP= 8.55D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.541 Goal= None Shift= 0.000 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=1.49D-05 MaxDP=1.65D-03 OVMax= 1.90D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.49D-05 CP: 1.00D+00 + E= -5223.23549536280 Delta-E= -0.000033932429 Rises=F Damp=F + DIIS: error= 2.35D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.23549536280 IErMin= 2 ErrMin= 2.35D-05 + ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 8.55D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.465D-01 0.105D+01 + Coeff: -0.465D-01 0.105D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=4.74D-06 MaxDP=1.97D-04 DE=-3.39D-05 OVMax= 4.29D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.70D-06 CP: 1.00D+00 1.04D+00 + E= -5223.23549509718 Delta-E= 0.000000265627 Rises=F Damp=F + DIIS: error= 2.74D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -5223.23549536280 IErMin= 2 ErrMin= 2.35D-05 + ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-06 BMatP= 2.39D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.506D-01 0.677D+00 0.373D+00 + Coeff: -0.506D-01 0.677D+00 0.373D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=2.95D-06 MaxDP=2.09D-04 DE= 2.66D-07 OVMax= 6.94D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.65D-06 CP: 1.00D+00 1.08D+00 5.00D-01 + E= -5223.23549610893 Delta-E= -0.000001011751 Rises=F Damp=F + DIIS: error= 1.88D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.23549610893 IErMin= 4 ErrMin= 1.88D-05 + ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 2.39D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.376D-01 0.454D+00 0.314D+00 0.269D+00 + Coeff: -0.376D-01 0.454D+00 0.314D+00 0.269D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=8.29D-07 MaxDP=5.81D-05 DE=-1.01D-06 OVMax= 2.52D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.87D-07 CP: 1.00D+00 1.09D+00 5.00D-01 7.23D-01 + E= -5223.23549628540 Delta-E= -0.000000176467 Rises=F Damp=F + DIIS: error= 6.07D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.23549628540 IErMin= 5 ErrMin= 6.07D-06 + ErrMax= 6.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 1.76D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.137D-01 0.143D+00 0.146D+00 0.226D+00 0.498D+00 + Coeff: -0.137D-01 0.143D+00 0.146D+00 0.226D+00 0.498D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=5.52D-07 MaxDP=3.89D-05 DE=-1.76D-07 OVMax= 1.72D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 4.82D-07 CP: 1.00D+00 1.09D+00 5.27D-01 8.10D-01 7.45D-01 + E= -5223.23549632741 Delta-E= -0.000000042011 Rises=F Damp=F + DIIS: error= 2.90D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.23549632741 IErMin= 6 ErrMin= 2.90D-06 + ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-08 BMatP= 1.96D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.473D-03-0.214D-01 0.209D-01 0.439D-01 0.348D+00 0.608D+00 + Coeff: 0.473D-03-0.214D-01 0.209D-01 0.439D-01 0.348D+00 0.608D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=3.51D-07 MaxDP=3.11D-05 DE=-4.20D-08 OVMax= 1.04D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.39D-07 CP: 1.00D+00 1.10D+00 5.36D-01 9.27D-01 9.75D-01 + CP: 1.04D+00 + E= -5223.23549634727 Delta-E= -0.000000019860 Rises=F Damp=F + DIIS: error= 2.31D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.23549634727 IErMin= 7 ErrMin= 2.31D-06 + ErrMax= 2.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 4.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.265D-02-0.373D-01-0.821D-02-0.334D-01 0.134D+00 0.318D+00 + Coeff-Com: 0.624D+00 + Coeff: 0.265D-02-0.373D-01-0.821D-02-0.334D-01 0.134D+00 0.318D+00 + Coeff: 0.624D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=2.47D-07 MaxDP=2.63D-05 DE=-1.99D-08 OVMax= 8.68D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.44D-07 CP: 1.00D+00 1.10D+00 5.46D-01 9.93D-01 1.05D+00 + CP: 1.32D+00 1.29D+00 + E= -5223.23549635742 Delta-E= -0.000000010155 Rises=F Damp=F + DIIS: error= 1.87D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.23549635742 IErMin= 8 ErrMin= 1.87D-06 + ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-09 BMatP= 1.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.195D-02-0.147D-01-0.175D-01-0.907D-01-0.131D+00-0.239D+00 + Coeff-Com: 0.500D+00 0.991D+00 + Coeff: 0.195D-02-0.147D-01-0.175D-01-0.907D-01-0.131D+00-0.239D+00 + Coeff: 0.500D+00 0.991D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=4.12D-07 MaxDP=5.01D-05 DE=-1.02D-08 OVMax= 1.51D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.05D-07 CP: 1.00D+00 1.10D+00 5.59D-01 1.09D+00 1.27D+00 + CP: 1.75D+00 2.31D+00 1.49D+00 + E= -5223.23549637180 Delta-E= -0.000000014381 Rises=F Damp=F + DIIS: error= 1.32D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.23549637180 IErMin= 9 ErrMin= 1.32D-06 + ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 8.97D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.911D-03 0.219D-01-0.227D-02-0.398D-01-0.186D+00-0.414D+00 + Coeff-Com: -0.150D+00 0.691D+00 0.108D+01 + Coeff: -0.911D-03 0.219D-01-0.227D-02-0.398D-01-0.186D+00-0.414D+00 + Coeff: -0.150D+00 0.691D+00 0.108D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=4.68D-07 MaxDP=6.07D-05 DE=-1.44D-08 OVMax= 1.78D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.26D-07 CP: 1.00D+00 1.10D+00 5.63D-01 1.21D+00 1.44D+00 + CP: 2.26D+00 3.00D+00 2.58D+00 1.61D+00 + E= -5223.23549638104 Delta-E= -0.000000009239 Rises=F Damp=F + DIIS: error= 8.03D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.23549638104 IErMin=10 ErrMin= 8.03D-07 + ErrMax= 8.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-10 BMatP= 2.68D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.105D-02 0.160D-01 0.383D-02 0.151D-02-0.567D-01-0.154D+00 + Coeff-Com: -0.216D+00 0.946D-01 0.572D+00 0.739D+00 + Coeff: -0.105D-02 0.160D-01 0.383D-02 0.151D-02-0.567D-01-0.154D+00 + Coeff: -0.216D+00 0.946D-01 0.572D+00 0.739D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.68D-07 MaxDP=2.41D-05 DE=-9.24D-09 OVMax= 5.62D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 6.66D-08 CP: 1.00D+00 1.10D+00 5.66D-01 1.24D+00 1.50D+00 + CP: 2.42D+00 3.00D+00 2.97D+00 2.15D+00 1.68D+00 + E= -5223.23549638306 Delta-E= -0.000000002017 Rises=F Damp=F + DIIS: error= 5.79D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.23549638306 IErMin=11 ErrMin= 5.79D-07 + ErrMax= 5.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-10 BMatP= 9.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.590D-04-0.315D-02 0.263D-02 0.216D-01 0.644D-01 0.124D+00 + Coeff-Com: -0.312D-01-0.282D+00-0.265D+00 0.381D+00 0.987D+00 + Coeff: -0.590D-04-0.315D-02 0.263D-02 0.216D-01 0.644D-01 0.124D+00 + Coeff: -0.312D-01-0.282D+00-0.265D+00 0.381D+00 0.987D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.22D-07 MaxDP=1.87D-05 DE=-2.02D-09 OVMax= 3.23D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 5.67D-08 CP: 1.00D+00 1.10D+00 5.66D-01 1.25D+00 1.53D+00 + CP: 2.50D+00 3.00D+00 3.00D+00 2.58D+00 2.32D+00 + CP: 1.21D+00 + E= -5223.23549638420 Delta-E= -0.000000001137 Rises=F Damp=F + DIIS: error= 4.34D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.23549638420 IErMin=12 ErrMin= 4.34D-07 + ErrMax= 4.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 4.31D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.381D-03-0.869D-02 0.389D-03 0.150D-01 0.662D-01 0.145D+00 + Coeff-Com: 0.716D-01-0.221D+00-0.422D+00-0.602D-01 0.666D+00 0.747D+00 + Coeff: 0.381D-03-0.869D-02 0.389D-03 0.150D-01 0.662D-01 0.145D+00 + Coeff: 0.716D-01-0.221D+00-0.422D+00-0.602D-01 0.666D+00 0.747D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=7.16D-08 MaxDP=1.10D-05 DE=-1.14D-09 OVMax= 2.08D-05 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 3.42D-08 CP: 1.00D+00 1.10D+00 5.65D-01 1.26D+00 1.53D+00 + CP: 2.54D+00 3.00D+00 3.00D+00 2.87D+00 2.62D+00 + CP: 1.44D+00 1.49D+00 + E= -5223.23549638464 Delta-E= -0.000000000444 Rises=F Damp=F + DIIS: error= 3.30D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.23549638464 IErMin=13 ErrMin= 3.30D-07 + ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 2.59D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.205D-03-0.232D-02-0.615D-03-0.658D-02-0.809D-03-0.236D-02 + Coeff-Com: 0.445D-01 0.471D-01-0.399D-01-0.233D+00-0.233D+00 0.371D+00 + Coeff-Com: 0.106D+01 + Coeff: 0.205D-03-0.232D-02-0.615D-03-0.658D-02-0.809D-03-0.236D-02 + Coeff: 0.445D-01 0.471D-01-0.399D-01-0.233D+00-0.233D+00 0.371D+00 + Coeff: 0.106D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=6.29D-08 MaxDP=9.96D-06 DE=-4.44D-10 OVMax= 2.08D-05 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 2.72D-08 CP: 1.00D+00 1.10D+00 5.65D-01 1.26D+00 1.53D+00 + CP: 2.56D+00 3.00D+00 3.00D+00 3.00D+00 2.85D+00 + CP: 1.61D+00 2.14D+00 1.56D+00 + E= -5223.23549638503 Delta-E= -0.000000000389 Rises=F Damp=F + DIIS: error= 2.85D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.23549638503 IErMin=14 ErrMin= 2.85D-07 + ErrMax= 2.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-11 BMatP= 1.29D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.826D-04 0.359D-02-0.438D-03-0.148D-01-0.375D-01-0.877D-01 + Coeff-Com: -0.158D-01 0.159D+00 0.230D+00-0.123D+00-0.561D+00-0.176D+00 + Coeff-Com: 0.742D+00 0.883D+00 + Coeff: -0.826D-04 0.359D-02-0.438D-03-0.148D-01-0.375D-01-0.877D-01 + Coeff: -0.158D-01 0.159D+00 0.230D+00-0.123D+00-0.561D+00-0.176D+00 + Coeff: 0.742D+00 0.883D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=5.10D-08 MaxDP=7.82D-06 DE=-3.89D-10 OVMax= 1.81D-05 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 1.92D-08 CP: 1.00D+00 1.10D+00 5.65D-01 1.27D+00 1.54D+00 + CP: 2.57D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.77D+00 2.64D+00 2.24D+00 1.64D+00 + E= -5223.23549638523 Delta-E= -0.000000000204 Rises=F Damp=F + DIIS: error= 1.75D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.23549638523 IErMin=15 ErrMin= 1.75D-07 + ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 7.43D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.124D-03 0.291D-02-0.186D-03-0.553D-02-0.221D-01-0.464D-01 + Coeff-Com: -0.249D-01 0.705D-01 0.142D+00 0.174D-01-0.221D+00-0.230D+00 + Coeff-Com: 0.567D-02 0.465D+00 0.846D+00 + Coeff: -0.124D-03 0.291D-02-0.186D-03-0.553D-02-0.221D-01-0.464D-01 + Coeff: -0.249D-01 0.705D-01 0.142D+00 0.174D-01-0.221D+00-0.230D+00 + Coeff: 0.567D-02 0.465D+00 0.846D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=2.77D-08 MaxDP=3.89D-06 DE=-2.04D-10 OVMax= 1.08D-05 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 1.09D-08 CP: 1.00D+00 1.10D+00 5.65D-01 1.27D+00 1.54D+00 + CP: 2.58D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.84D+00 2.90D+00 2.59D+00 2.17D+00 1.31D+00 + E= -5223.23549638528 Delta-E= -0.000000000044 Rises=F Damp=F + DIIS: error= 1.43D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -5223.23549638528 IErMin=16 ErrMin= 1.43D-07 + ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 2.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.319D-04 0.114D-03-0.508D-04 0.323D-02 0.222D-02 0.111D-01 + Coeff-Com: -0.379D-02-0.250D-01-0.212D-01 0.529D-01 0.107D+00-0.444D-01 + Coeff-Com: -0.278D+00-0.108D+00 0.410D+00 0.894D+00 + Coeff: -0.319D-04 0.114D-03-0.508D-04 0.323D-02 0.222D-02 0.111D-01 + Coeff: -0.379D-02-0.250D-01-0.212D-01 0.529D-01 0.107D+00-0.444D-01 + Coeff: -0.278D+00-0.108D+00 0.410D+00 0.894D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.68D-08 MaxDP=3.21D-06 DE=-4.37D-11 OVMax= 6.92D-06 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 6.62D-09 CP: 1.00D+00 1.10D+00 5.65D-01 1.27D+00 1.54D+00 + CP: 2.58D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.87D+00 3.00D+00 2.80D+00 2.46D+00 1.65D+00 + CP: 1.54D+00 + E= -5223.23549638525 Delta-E= 0.000000000029 Rises=F Damp=F + DIIS: error= 1.04D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=16 EnMin= -5223.23549638528 IErMin=17 ErrMin= 1.04D-07 + ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-12 BMatP= 1.28D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.637D-04-0.177D-02 0.133D-04 0.491D-02 0.149D-01 0.331D-01 + Coeff-Com: 0.143D-01-0.558D-01-0.986D-01 0.145D-01 0.190D+00 0.123D+00 + Coeff-Com: -0.122D+00-0.347D+00-0.391D+00 0.390D+00 0.123D+01 + Coeff: 0.637D-04-0.177D-02 0.133D-04 0.491D-02 0.149D-01 0.331D-01 + Coeff: 0.143D-01-0.558D-01-0.986D-01 0.145D-01 0.190D+00 0.123D+00 + Coeff: -0.122D+00-0.347D+00-0.391D+00 0.390D+00 0.123D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.83D-08 MaxDP=4.03D-06 DE= 2.91D-11 OVMax= 7.63D-06 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 7.23D-09 CP: 1.00D+00 1.10D+00 5.65D-01 1.27D+00 1.54D+00 + CP: 2.58D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.90D+00 3.00D+00 2.97D+00 2.74D+00 1.97D+00 + CP: 2.39D+00 2.22D+00 + E= -5223.23549638531 Delta-E= -0.000000000067 Rises=F Damp=F + DIIS: error= 6.38D-08 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -5223.23549638531 IErMin=18 ErrMin= 6.38D-08 + ErrMax= 6.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 5.93D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.524D-04-0.104D-02-0.242D-04 0.122D-02 0.666D-02 0.124D-01 + Coeff-Com: 0.108D-01-0.163D-01-0.430D-01-0.234D-01 0.427D-01 0.919D-01 + Coeff-Com: 0.929D-01-0.129D+00-0.444D+00-0.266D+00 0.714D+00 0.950D+00 + Coeff: 0.524D-04-0.104D-02-0.242D-04 0.122D-02 0.666D-02 0.124D-01 + Coeff: 0.108D-01-0.163D-01-0.430D-01-0.234D-01 0.427D-01 0.919D-01 + Coeff: 0.929D-01-0.129D+00-0.444D+00-0.266D+00 0.714D+00 0.950D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.28D-08 MaxDP=2.86D-06 DE=-6.73D-11 OVMax= 5.11D-06 + + Cycle 19 Pass 1 IDiag 1: + RMSU= 4.99D-09 CP: 1.00D+00 1.10D+00 5.65D-01 1.27D+00 1.54D+00 + CP: 2.58D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.91D+00 3.00D+00 3.00D+00 2.91D+00 2.15D+00 + CP: 2.96D+00 3.00D+00 1.46D+00 + E= -5223.23549638533 Delta-E= -0.000000000016 Rises=F Damp=F + DIIS: error= 3.86D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -5223.23549638533 IErMin=19 ErrMin= 3.86D-08 + ErrMax= 3.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 3.71D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.499D-05 0.372D-03-0.707D-04-0.177D-02-0.465D-02-0.106D-01 + Coeff-Com: -0.231D-02 0.207D-01 0.293D-01-0.185D-01-0.762D-01-0.161D-01 + Coeff-Com: 0.108D+00 0.113D+00-0.179D-01-0.342D+00-0.303D+00 0.507D+00 + Coeff-Com: 0.102D+01 + Coeff: -0.499D-05 0.372D-03-0.707D-04-0.177D-02-0.465D-02-0.106D-01 + Coeff: -0.231D-02 0.207D-01 0.293D-01-0.185D-01-0.762D-01-0.161D-01 + Coeff: 0.108D+00 0.113D+00-0.179D-01-0.342D+00-0.303D+00 0.507D+00 + Coeff: 0.102D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=9.40D-09 MaxDP=2.00D-06 DE=-1.64D-11 OVMax= 3.66D-06 + + Cycle 20 Pass 1 IDiag 1: + RMSU= 5.98D-09 CP: 1.00D+00 1.10D+00 5.65D-01 1.27D+00 1.54D+00 + CP: 2.58D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.91D+00 3.00D+00 3.00D+00 3.00D+00 2.30D+00 + CP: 3.00D+00 3.00D+00 1.95D+00 1.94D+00 + E= -5223.23549638534 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 1.91D-08 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5223.23549638534 IErMin=20 ErrMin= 1.91D-08 + ErrMax= 1.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-13 BMatP= 1.48D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.196D-04 0.537D-03-0.258D-04-0.139D-02-0.450D-02-0.970D-02 + Coeff-Com: -0.505D-02 0.157D-01 0.290D-01-0.550D-03-0.505D-01-0.378D-01 + Coeff-Com: 0.191D-01 0.959D-01 0.134D+00-0.721D-01-0.381D+00-0.687D-01 + Coeff-Com: 0.502D+00 0.836D+00 + Coeff: -0.196D-04 0.537D-03-0.258D-04-0.139D-02-0.450D-02-0.970D-02 + Coeff: -0.505D-02 0.157D-01 0.290D-01-0.550D-03-0.505D-01-0.378D-01 + Coeff: 0.191D-01 0.959D-01 0.134D+00-0.721D-01-0.381D+00-0.687D-01 + Coeff: 0.502D+00 0.836D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=4.45D-09 MaxDP=8.32D-07 DE=-1.46D-11 OVMax= 1.64D-06 + + SCF Done: E(UPBE1PBE) = -5223.23549639 A.U. after 20 cycles + NFock= 20 Conv=0.44D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.9979 S= 0.6171 + = 0.00000000000 + KE= 5.024860065230D+03 PE=-1.972795898562D+04 EE= 5.786721232805D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.9979, after 0.7555 + Leave Link 502 at Thu Nov 9 17:44:17 2023, MaxMem= 4718592000 cpu: 3957.8 elap: 110.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24477 LenP2D= 63957. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Thu Nov 9 17:44:18 2023, MaxMem= 4718592000 cpu: 32.8 elap: 1.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Nov 9 17:44:18 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Thu Nov 9 17:44:34 2023, MaxMem= 4718592000 cpu: 553.8 elap: 15.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 3.15268248D+00 1.89740376D+00-1.66423912D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000014577 -0.000018585 0.000012207 + 2 6 0.000007345 0.000002532 0.000001953 + 3 6 0.000000499 -0.000003754 0.000000909 + 4 6 -0.000002792 0.000005434 0.000003019 + 5 6 0.000001480 0.000004054 -0.000009154 + 6 6 0.000001852 -0.000002177 0.000001566 + 7 1 0.000002496 0.000000987 -0.000003766 + 8 1 -0.000000236 0.000000808 -0.000000293 + 9 6 0.000000751 0.000003536 -0.000002615 + 10 1 -0.000000752 -0.000002230 0.000001645 + 11 1 -0.000000516 0.000000925 0.000000885 + 12 1 0.000002019 -0.000003221 -0.000002709 + 13 1 0.000000901 0.000000761 -0.000002557 + 14 1 0.000002224 -0.000000138 0.000001822 + 15 53 0.000006527 -0.000015899 0.000011558 + 16 35 -0.000004229 -0.000001459 -0.000003276 + 17 28 -0.000000170 0.000035134 -0.000022321 + 18 7 -0.000010600 -0.000008758 0.000008173 + 19 6 0.000003014 -0.000005184 -0.000001532 + 20 6 0.000000794 0.000004143 -0.000001664 + 21 6 -0.000000714 0.000001272 0.000000961 + 22 6 -0.000000222 -0.000001171 -0.000002217 + 23 6 0.000001692 0.000003138 -0.000000785 + 24 6 0.000000217 0.000002487 0.000000615 + 25 6 -0.000002201 -0.000000509 -0.000001716 + 26 6 0.000001024 0.000002509 0.000004097 + 27 6 0.000002014 -0.000001491 -0.000003568 + 28 6 -0.000002674 0.000004505 -0.000002867 + 29 7 0.000002144 -0.000007401 -0.000001367 + 30 6 0.000001521 0.000005136 0.000006274 + 31 1 -0.000000045 -0.000000381 0.000000531 + 32 1 -0.000000039 0.000000206 -0.000000055 + 33 1 0.000000388 0.000000560 -0.000000117 + 34 1 -0.000000282 -0.000001294 -0.000000325 + 35 1 0.000000179 0.000000192 -0.000000845 + 36 1 0.000000269 0.000000533 -0.000000097 + 37 6 0.000000496 -0.000001222 0.000004754 + 38 1 0.000001215 0.000002098 -0.000000693 + 39 1 0.000000766 -0.000000349 -0.000002061 + 40 1 0.000000101 -0.000000378 0.000003351 + 41 1 -0.000002111 -0.000005306 0.000003699 + 42 1 -0.000001377 -0.000000847 -0.000000604 + 43 1 0.000001607 0.000000802 -0.000000815 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000035134 RMS 0.000005493 + Leave Link 716 at Thu Nov 9 17:44:34 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000022998 RMS 0.000003445 + Search for a saddle point. + Step number 6 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 + ITU= 0 0 0 0 0 0 + Eigenvalues --- -0.00606 0.00036 0.00066 0.00171 0.00358 + Eigenvalues --- 0.00393 0.00778 0.00933 0.01148 0.01250 + Eigenvalues --- 0.01517 0.01538 0.01570 0.01635 0.01727 + Eigenvalues --- 0.01812 0.01868 0.01977 0.02055 0.02079 + Eigenvalues --- 0.02204 0.02267 0.02313 0.02338 0.02353 + Eigenvalues --- 0.02370 0.02423 0.02447 0.02526 0.02570 + Eigenvalues --- 0.02754 0.02887 0.02909 0.02979 0.03731 + Eigenvalues --- 0.04226 0.04542 0.05064 0.05244 0.05270 + Eigenvalues --- 0.05459 0.05560 0.05603 0.05655 0.05906 + Eigenvalues --- 0.07676 0.07760 0.10478 0.10655 0.10943 + Eigenvalues --- 0.11090 0.11347 0.11414 0.11530 0.11781 + Eigenvalues --- 0.11903 0.11920 0.12068 0.12251 0.12304 + Eigenvalues --- 0.12380 0.13095 0.13625 0.13793 0.14078 + Eigenvalues --- 0.14126 0.14239 0.14839 0.15290 0.16012 + Eigenvalues --- 0.17565 0.17676 0.19003 0.19252 0.19272 + Eigenvalues --- 0.19442 0.19746 0.20003 0.20257 0.21405 + Eigenvalues --- 0.24573 0.25180 0.29736 0.30453 0.31440 + Eigenvalues --- 0.32852 0.32957 0.33569 0.33824 0.33899 + Eigenvalues --- 0.34338 0.34425 0.34673 0.34895 0.35075 + Eigenvalues --- 0.35146 0.35306 0.35761 0.35857 0.36092 + Eigenvalues --- 0.36316 0.36515 0.36584 0.36623 0.36900 + Eigenvalues --- 0.36990 0.37147 0.37900 0.40417 0.41480 + Eigenvalues --- 0.42595 0.45443 0.46189 0.46795 0.46903 + Eigenvalues --- 0.47277 0.49148 0.50037 0.51623 0.52400 + Eigenvalues --- 0.52624 0.57289 0.57578 + Eigenvectors required to have negative eigenvalues: + R3 D5 D6 A27 D11 + 1 0.42609 0.30284 0.27199 0.24847 -0.23814 + R17 D12 D14 D15 A33 + 1 -0.22212 -0.22176 -0.19440 -0.19296 -0.17503 + RFO step: Lambda0=2.778994519D-08 Lambda=-1.28440448D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00082676 RMS(Int)= 0.00000067 + Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000002 + ITry= 1 IFail=0 DXMaxC= 6.08D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66303 -0.00001 0.00000 -0.00005 -0.00005 2.66298 + R2 2.65962 -0.00001 0.00000 -0.00001 -0.00001 2.65961 + R3 4.34193 -0.00000 0.00000 0.00052 0.00052 4.34245 + R4 3.89848 0.00001 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Displacement 0.000827 0.001200 YES + Predicted change in Energy=-5.032501D-08 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Nov 9 17:44:34 2023, MaxMem= 4718592000 cpu: 8.3 elap: 0.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.273890 -1.310496 0.892165 + 2 6 0 -0.995015 -0.687476 1.930259 + 3 6 0 -2.355516 -0.917412 2.057760 + 4 6 0 -3.037913 -1.807207 1.208798 + 5 6 0 -2.281984 -2.513151 0.266993 + 6 6 0 -0.913104 -2.300818 0.123107 + 7 1 0 -0.490492 0.008278 2.603332 + 8 1 0 -2.912663 -0.387174 2.836306 + 9 6 0 -4.523172 -1.981137 1.310704 + 10 1 0 -4.854294 -2.920307 0.844925 + 11 1 0 -4.863405 -1.980598 2.357333 + 12 1 0 -5.049484 -1.156645 0.798026 + 13 1 0 -2.775094 -3.252194 -0.371782 + 14 1 0 -0.337699 -2.880741 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-1.925875 -2.506183 + 42 1 0 -0.389482 -0.619579 -3.221163 + 43 1 0 -2.015006 -1.029557 -3.889589 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.409190 0.000000 + 3 C 2.417912 1.385674 0.000000 + 4 C 2.826093 2.438798 1.406463 0.000000 + 5 C 2.422738 2.784929 2.399716 1.398850 0.000000 + 6 C 1.407403 2.423918 2.781591 2.436635 1.392702 + 7 H 2.171215 1.091624 2.152409 3.424918 3.876277 + 8 H 3.405193 2.142073 1.094394 2.163554 3.393951 + 9 C 4.322191 3.808583 2.527516 1.498877 2.528892 + 10 H 4.855289 4.588847 3.424390 2.161166 2.667688 + 11 H 4.864094 4.101098 2.740368 2.163705 3.364056 + 12 H 4.778999 4.235657 2.983559 2.153691 3.127485 + 13 H 3.409366 3.878899 3.395575 2.157614 1.094247 + 14 H 2.168698 3.414158 3.873283 3.424005 2.161270 + 15 I 2.297926 3.209895 4.476582 5.014762 4.440492 + 16 Br 4.261599 5.337031 6.339032 6.521885 5.725939 + 17 Ni 2.063031 2.961981 4.001971 4.398270 3.886469 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4.049716 4.929234 5.119697 4.571675 3.709258 + 38 H 4.431590 4.973425 6.248790 7.009621 6.657987 + 39 H 4.182470 4.444198 5.799719 6.774820 6.596878 + 40 H 5.575913 5.744271 7.008241 8.011506 7.904823 + 41 H 3.615853 4.619310 4.782054 4.084318 2.985571 + 42 H 4.172552 5.187333 5.641013 5.296149 4.397091 + 43 H 5.096625 5.918449 5.958145 5.257816 4.421483 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.414973 0.000000 + 8 H 3.875787 2.465273 0.000000 + 9 C 3.813813 4.678799 2.731652 0.000000 + 10 H 4.054352 5.541784 3.761954 1.099378 0.000000 + 11 H 4.549636 4.810251 2.563944 1.100542 1.780594 + 12 H 4.344455 5.039899 3.051667 1.104368 1.775050 + 13 H 2.148729 4.970049 4.303382 2.739001 2.431789 + 14 H 1.092547 4.318105 4.967145 4.689047 4.742968 + 15 I 3.148535 3.291856 5.308931 6.506543 6.952758 + 16 Br 4.578581 5.589542 7.216581 7.830801 8.211578 + 17 Ni 2.796245 3.263405 4.851075 5.782284 6.328153 + 18 N 4.284104 2.832220 4.588749 6.264321 7.073588 + 19 C 5.357450 3.385719 5.436640 7.410180 8.256006 + 20 C 6.446207 3.927572 5.719257 7.948623 8.893653 + 21 C 6.608114 3.991064 5.213676 7.434589 8.443249 + 22 C 5.753288 3.563256 4.344884 6.285384 7.278861 + 23 C 4.527732 2.966191 4.009117 5.644415 6.538282 + 24 C 3.940910 3.484947 3.813077 4.724717 5.520610 + 25 C 4.739055 4.327796 3.854840 4.395805 5.216294 + 26 C 4.871337 5.306504 4.499345 4.153005 4.750949 + 27 C 4.271820 5.553379 5.028339 4.293586 4.645955 + 28 C 3.372273 4.885814 4.962054 4.625734 4.992883 + 29 N 3.171651 3.826056 4.375388 4.803534 5.390434 + 30 C 5.716262 4.174971 6.481417 8.351429 9.101733 + 31 H 7.348983 4.725850 6.616286 8.947514 9.896835 + 32 H 7.603626 4.814488 5.806357 8.107158 9.154144 + 33 H 6.242305 4.185754 4.361044 6.136150 7.154221 + 34 H 5.565208 4.554424 3.894482 4.773909 5.695030 + 35 H 5.767002 6.135786 4.979781 4.363526 4.907839 + 36 H 4.838509 6.520782 5.829106 4.615152 4.736875 + 37 C 3.423735 5.732142 6.025680 5.396580 5.510620 + 38 H 5.477468 4.632158 6.846770 8.410288 9.069857 + 39 H 5.445850 3.840070 6.276996 8.199381 8.917576 + 40 H 6.813655 5.082759 7.377278 9.362933 10.145934 + 41 H 2.690751 5.529737 5.776492 4.967239 4.953290 + 42 H 3.779534 5.859108 6.566078 6.283235 6.462272 + 43 H 4.351094 6.749761 6.815872 5.851449 5.835419 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773404 0.000000 + 13 H 3.664161 3.306453 0.000000 + 14 H 5.481959 5.209071 2.476292 0.000000 + 15 I 6.941894 7.054464 5.250149 3.176356 0.000000 + 16 Br 8.643683 7.887171 6.229392 4.236039 4.002540 + 17 Ni 6.469920 5.921229 4.678972 3.001717 2.688594 + 18 N 6.737816 6.231935 6.018978 4.824774 3.768053 + 19 C 7.775201 7.424025 7.220763 5.841986 4.077395 + 20 C 8.177635 7.877936 8.178701 7.053278 5.283559 + 21 C 7.603060 7.223060 8.069980 7.353441 6.059769 + 22 C 6.544335 5.973864 6.990788 6.549453 5.859119 + 23 C 6.086213 5.423431 5.884476 5.243889 4.786382 + 24 C 5.356084 4.363913 4.883154 4.647421 5.136234 + 25 C 4.981249 3.745743 5.135614 5.518188 6.381525 + 26 C 4.913147 3.335631 4.741844 5.532298 7.040338 + 27 C 5.250966 3.670400 4.054221 4.705630 6.633243 + 28 C 5.593647 4.298504 3.756101 3.667532 5.429871 + 29 N 5.615384 4.581151 4.204647 3.642293 4.578810 + 30 C 8.754776 8.486278 7.759861 5.971242 3.681026 + 31 H 9.124698 8.914993 9.158577 7.910541 5.820766 + 32 H 8.173175 7.847836 8.982278 8.390163 7.053562 + 33 H 6.339912 5.673320 7.188198 7.101141 6.749030 + 34 H 5.151915 4.072107 5.955204 6.425738 7.009471 + 35 H 5.029404 3.368922 5.337109 6.448659 8.062873 + 36 H 5.624001 3.960364 4.201731 5.132909 7.413999 + 37 C 6.435730 5.243151 3.742325 3.253605 5.431332 + 38 H 8.937349 8.526813 7.504926 5.559155 3.575835 + 39 H 8.535886 8.473991 7.555220 5.691683 2.979093 + 40 H 9.727403 9.464039 8.852672 7.057947 4.658006 + 41 H 6.003089 5.023335 2.891438 2.356006 4.985725 + 42 H 7.279284 6.177211 4.554204 3.460322 5.125512 + 43 H 6.931227 5.585512 4.229990 4.128720 6.501805 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.390655 0.000000 + 18 N 3.702930 2.056000 0.000000 + 19 C 4.248022 3.047306 1.341089 0.000000 + 20 C 5.569881 4.340824 2.378116 1.401522 0.000000 + 21 C 6.273288 4.806622 2.764959 2.411427 1.386670 + 22 C 5.866659 4.212368 2.389545 2.757543 2.393548 + 23 C 4.619937 2.865069 1.345327 2.333545 2.733913 + 24 C 4.590627 2.875195 2.399683 3.649460 4.209442 + 25 C 5.851965 4.216261 3.696299 4.847375 5.139843 + 26 C 6.221410 4.821011 4.791061 6.031942 6.458043 + 27 C 5.470059 4.372908 4.905980 6.219893 6.911328 + 28 C 4.112956 3.095732 3.989766 5.303939 6.208020 + 29 N 3.593106 2.101252 2.655145 3.978560 4.888519 + 30 C 3.883829 3.300381 2.438882 1.491004 2.517460 + 31 H 6.213048 5.199816 3.356391 2.155945 1.091145 + 32 H 7.331048 5.896355 3.857132 3.407501 2.158176 + 33 H 6.690274 5.013757 3.374184 3.845766 3.385313 + 34 H 6.714374 5.004897 4.095696 5.059913 5.054896 + 35 H 7.289605 5.905895 5.784684 6.981572 7.279567 + 36 H 6.099173 5.235917 5.952319 7.268830 7.991419 + 37 C 3.682636 3.358887 4.816568 6.049248 7.142809 + 38 H 2.879421 2.877280 2.610486 2.137775 3.350446 + 39 H 4.270179 3.433369 2.913901 2.141855 3.103192 + 40 H 4.655469 4.362410 3.321553 2.139479 2.636079 + 41 H 3.978952 3.408563 5.109840 6.330652 7.485083 + 42 H 2.697647 2.996781 4.541181 5.645024 6.822285 + 43 H 4.499315 4.439246 5.802070 7.036247 8.079410 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390487 0.000000 + 23 C 2.395619 1.394012 0.000000 + 24 C 3.774830 2.521048 1.482538 0.000000 + 25 C 4.372038 2.984684 2.524980 1.395011 0.000000 + 26 C 5.747584 4.364987 3.776013 2.393979 1.389714 + 27 C 6.447858 5.125215 4.207719 2.730872 2.393653 + 28 C 6.013977 4.828555 3.643479 2.328801 2.756644 + 29 N 4.773823 3.680887 2.390900 1.341536 2.389656 + 30 C 3.784258 4.247237 3.686431 4.819218 6.124201 + 31 H 2.161900 3.392625 3.824204 5.297268 6.217190 + 32 H 1.092256 2.158700 3.392573 4.672415 5.049956 + 33 H 2.156379 1.088947 2.165320 2.767186 2.681469 + 34 H 4.044212 2.695025 2.776128 2.167806 1.089077 + 35 H 6.429075 5.046520 4.675495 3.391607 2.158020 + 36 H 7.529571 6.201147 5.296192 3.821368 3.392814 + 37 C 7.169008 6.100610 4.810693 3.680614 4.247316 + 38 H 4.490342 4.714544 3.906492 4.779871 6.140668 + 39 H 4.331314 4.773567 4.170398 5.246431 6.557681 + 40 H 4.003054 4.745537 4.438620 5.673536 6.917942 + 41 H 7.573396 6.534339 5.206678 4.140908 4.747218 + 42 H 7.027130 6.110020 4.783944 3.910503 4.725664 + 43 H 8.025590 6.899878 5.682305 4.446050 4.760998 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.387355 0.000000 + 28 C 2.410836 1.400845 0.000000 + 29 N 2.764946 2.377492 1.339605 0.000000 + 30 C 7.194207 7.162856 6.055538 4.807848 0.000000 + 31 H 7.540837 7.990362 7.253940 5.931809 2.721144 + 32 H 6.423601 7.262446 6.957961 5.765424 4.672787 + 33 H 4.021138 5.025080 5.031345 4.078327 5.334561 + 34 H 2.156065 3.386352 3.845493 3.374170 6.458678 + 35 H 1.092304 2.158904 3.407029 3.857182 8.204227 + 36 H 2.162479 1.091224 2.156054 3.355860 8.149713 + 37 C 3.785993 2.519528 1.491095 2.433876 6.487480 + 38 H 7.057173 6.833141 5.622995 4.494340 1.101104 + 39 H 7.606788 7.540596 6.401870 5.175157 1.100398 + 40 H 8.040909 8.077757 7.010176 5.760371 1.097966 + 41 H 4.314896 3.096779 2.136213 2.899723 6.678410 + 42 H 4.498831 3.354799 2.139038 2.606890 5.890336 + 43 H 4.017129 2.645446 2.143858 3.323164 7.498833 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505303 0.000000 + 33 H 4.301984 2.492499 0.000000 + 34 H 6.083112 4.518709 2.029873 0.000000 + 35 H 8.347948 6.978003 4.497564 2.492050 0.000000 + 36 H 9.066806 8.328134 6.049392 4.303425 2.505990 + 37 C 8.124718 8.172264 6.425653 5.335891 4.675463 + 38 H 3.671558 5.446379 5.768962 6.633664 8.108302 + 39 H 3.242986 5.195304 5.849711 6.904378 8.622706 + 40 H 2.409770 4.713126 5.812948 7.153998 9.019351 + 41 H 8.452612 8.597804 6.900138 5.815804 5.179330 + 42 H 7.731306 8.062709 6.579644 5.786172 5.456357 + 43 H 9.070400 8.990565 7.113202 5.833838 4.728768 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.725718 0.000000 + 38 H 7.748436 5.848347 0.000000 + 39 H 8.513777 6.766162 1.769413 0.000000 + 40 H 9.072938 7.457668 1.801105 1.783838 0.000000 + 41 H 3.246161 1.100567 6.076332 6.779480 7.709760 + 42 H 3.675901 1.100647 5.124423 6.229090 6.808213 + 43 H 2.418098 1.097932 6.823456 7.827089 8.435109 + 41 42 43 + 41 H 0.000000 + 42 H 1.769270 0.000000 + 43 H 1.779416 1.804773 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 7.04D-04 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.226775 -1.199358 -0.991024 + 2 6 0 0.907410 -0.472180 -1.987901 + 3 6 0 2.258746 -0.693558 -2.199973 + 4 6 0 2.969363 -1.672346 -1.482243 + 5 6 0 2.248937 -2.471496 -0.588304 + 6 6 0 0.889786 -2.269334 -0.361461 + 7 1 0 0.380386 0.294013 -2.559597 + 8 1 0 2.786107 -0.085643 -2.941612 + 9 6 0 4.446987 -1.841369 -1.668495 + 10 1 0 4.789362 -2.826563 -1.320925 + 11 1 0 4.740841 -1.730376 -2.723257 + 12 1 0 5.003131 -1.079001 -1.094798 + 13 1 0 2.762642 -3.277003 -0.054784 + 14 1 0 0.341378 -2.920875 0.322938 + 15 53 0 -2.036789 -1.508333 -1.238563 + 16 35 0 -1.944885 -0.102497 2.507835 + 17 28 0 -0.602317 -0.078884 0.529911 + 18 7 0 -0.472398 1.792144 -0.312414 + 19 6 0 -1.489795 2.509538 -0.811179 + 20 6 0 -1.240409 3.708689 -1.492434 + 21 6 0 0.062468 4.162608 -1.631435 + 22 6 0 1.095619 3.439405 -1.045747 + 23 6 0 0.788479 2.257247 -0.373857 + 24 6 0 1.802743 1.490322 0.388385 + 25 6 0 3.157154 1.824419 0.386117 + 26 6 0 4.017723 1.115657 1.215804 + 27 6 0 3.499850 0.120115 2.031559 + 28 6 0 2.132831 -0.180842 1.976329 + 29 7 0 1.325789 0.488703 1.142701 + 30 6 0 -2.882748 2.018201 -0.607800 + 31 1 0 -2.079822 4.274628 -1.899493 + 32 1 0 0.273581 5.091224 -2.166343 + 33 1 0 2.119654 3.806908 -1.091587 + 34 1 0 3.537313 2.624453 -0.247534 + 35 1 0 5.083884 1.352362 1.235777 + 36 1 0 4.141572 -0.436046 2.716869 + 37 6 0 1.540946 -1.243080 2.839282 + 38 1 0 -2.976872 1.538976 0.379071 + 39 1 0 -3.138191 1.257005 -1.360265 + 40 1 0 -3.599385 2.845686 -0.692827 + 41 1 0 1.440296 -2.180105 2.270861 + 42 1 0 0.529734 -0.953379 3.163239 + 43 1 0 2.179129 -1.440232 3.710665 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1829041 0.1418283 0.1331177 + Leave Link 202 at Thu Nov 9 17:44:34 2023, MaxMem= 4718592000 cpu: 0.3 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3693.2056000080 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0711603221 Hartrees. + Nuclear repulsion after empirical dispersion term = 3693.1344396859 Hartrees. + No density basis found on file 724. + Leave Link 301 at Thu Nov 9 17:44:34 2023, MaxMem= 4718592000 cpu: 0.7 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24477 LenP2D= 63955. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.36D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Thu Nov 9 17:44:35 2023, MaxMem= 4718592000 cpu: 22.0 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Nov 9 17:44:35 2023, MaxMem= 4718592000 cpu: 2.4 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000329 0.000017 0.000110 Ang= 0.04 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9979 S= 0.6171 + Leave Link 401 at Thu Nov 9 17:44:35 2023, MaxMem= 4718592000 cpu: 11.1 elap: 0.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.23549374181 + DIIS: error= 5.94D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.23549374181 IErMin= 1 ErrMin= 5.94D-05 + ErrMax= 5.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-06 BMatP= 6.65D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.540 Goal= None Shift= 0.000 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=3.95D-06 MaxDP=4.02D-04 OVMax= 4.47D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.95D-06 CP: 1.00D+00 + E= -5223.23549642680 Delta-E= -0.000002684983 Rises=F Damp=F + DIIS: error= 4.84D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.23549642680 IErMin= 2 ErrMin= 4.84D-06 + ErrMax= 4.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-08 BMatP= 6.65D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.743D-01 0.107D+01 + Coeff: -0.743D-01 0.107D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=8.25D-07 MaxDP=4.54D-05 DE=-2.68D-06 OVMax= 1.25D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 7.37D-07 CP: 1.00D+00 1.09D+00 + E= -5223.23549644950 Delta-E= -0.000000022699 Rises=F Damp=F + DIIS: error= 4.95D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -5223.23549644950 IErMin= 2 ErrMin= 4.84D-06 + ErrMax= 4.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 9.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.554D-01 0.702D+00 0.354D+00 + Coeff: -0.554D-01 0.702D+00 0.354D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=3.86D-07 MaxDP=2.28D-05 DE=-2.27D-08 OVMax= 7.53D-05 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.80D-07 CP: 1.00D+00 1.10D+00 6.46D-01 + E= -5223.23549646988 Delta-E= -0.000000020384 Rises=F Damp=F + DIIS: error= 3.40D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.23549646988 IErMin= 4 ErrMin= 3.40D-06 + ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-08 BMatP= 9.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.298D-01 0.353D+00 0.306D+00 0.370D+00 + Coeff: -0.298D-01 0.353D+00 0.306D+00 0.370D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=2.31D-07 MaxDP=1.80D-05 DE=-2.04D-08 OVMax= 8.76D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.10D-07 CP: 1.00D+00 1.11D+00 6.41D-01 6.74D-01 + E= -5223.23549647413 Delta-E= -0.000000004251 Rises=F Damp=F + DIIS: error= 2.05D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.23549647413 IErMin= 5 ErrMin= 2.05D-06 + ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 5.35D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.791D-02 0.756D-01 0.134D+00 0.377D+00 0.421D+00 + Coeff: -0.791D-02 0.756D-01 0.134D+00 0.377D+00 0.421D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.26D-07 MaxDP=5.69D-06 DE=-4.25D-09 OVMax= 1.60D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.03D-07 CP: 1.00D+00 1.11D+00 7.14D-01 6.42D-01 7.84D-01 + E= -5223.23549647695 Delta-E= -0.000000002823 Rises=F Damp=F + DIIS: error= 6.54D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.23549647695 IErMin= 6 ErrMin= 6.54D-07 + ErrMax= 6.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 2.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D-02-0.278D-01 0.187D-01 0.227D+00 0.268D+00 0.513D+00 + Coeff: 0.115D-02-0.278D-01 0.187D-01 0.227D+00 0.268D+00 0.513D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=6.82D-08 MaxDP=4.19D-06 DE=-2.82D-09 OVMax= 1.79D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 4.97D-08 CP: 1.00D+00 1.11D+00 7.37D-01 7.31D-01 9.25D-01 + CP: 8.18D-01 + E= -5223.23549647767 Delta-E= -0.000000000717 Rises=F Damp=F + DIIS: error= 4.58D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.23549647767 IErMin= 7 ErrMin= 4.58D-07 + ErrMax= 4.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-10 BMatP= 2.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.174D-02-0.251D-01-0.187D-01 0.953D-01 0.254D-01 0.232D+00 + Coeff-Com: 0.689D+00 + Coeff: 0.174D-02-0.251D-01-0.187D-01 0.953D-01 0.254D-01 0.232D+00 + Coeff: 0.689D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=4.78D-08 MaxDP=4.21D-06 DE=-7.17D-10 OVMax= 1.49D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.73D-08 CP: 1.00D+00 1.11D+00 7.55D-01 7.74D-01 1.00D+00 + CP: 1.04D+00 1.42D+00 + E= -5223.23549647800 Delta-E= -0.000000000335 Rises=F Damp=F + DIIS: error= 2.60D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.23549647800 IErMin= 8 ErrMin= 2.60D-07 + ErrMax= 2.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-10 BMatP= 8.67D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.774D-04 0.842D-02-0.361D-01-0.852D-01-0.243D+00-0.297D+00 + Coeff-Com: 0.391D+00 0.126D+01 + Coeff: 0.774D-04 0.842D-02-0.361D-01-0.852D-01-0.243D+00-0.297D+00 + Coeff: 0.391D+00 0.126D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=9.31D-08 MaxDP=9.63D-06 DE=-3.35D-10 OVMax= 3.54D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.07D-08 CP: 1.00D+00 1.12D+00 7.94D-01 8.00D-01 1.21D+00 + CP: 1.43D+00 2.62D+00 1.62D+00 + E= -5223.23549647848 Delta-E= -0.000000000480 Rises=F Damp=F + DIIS: error= 1.75D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.23549647848 IErMin= 9 ErrMin= 1.75D-07 + ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 3.58D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.963D-03 0.206D-01-0.186D-01-0.972D-01-0.191D+00-0.332D+00 + Coeff-Com: -0.158D+00 0.879D+00 0.898D+00 + Coeff: -0.963D-03 0.206D-01-0.186D-01-0.972D-01-0.191D+00-0.332D+00 + Coeff: -0.158D+00 0.879D+00 0.898D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=7.65D-08 MaxDP=8.44D-06 DE=-4.80D-10 OVMax= 2.65D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 3.31D-08 CP: 1.00D+00 1.12D+00 8.16D-01 8.38D-01 1.37D+00 + CP: 1.76D+00 3.00D+00 2.52D+00 1.37D+00 + E= -5223.23549647873 Delta-E= -0.000000000244 Rises=F Damp=F + DIIS: error= 1.30D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.23549647873 IErMin=10 ErrMin= 1.30D-07 + ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-11 BMatP= 1.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.667D-03 0.110D-01-0.124D-02-0.371D-01-0.483D-01-0.121D+00 + Coeff-Com: -0.226D+00 0.170D+00 0.592D+00 0.662D+00 + Coeff: -0.667D-03 0.110D-01-0.124D-02-0.371D-01-0.483D-01-0.121D+00 + Coeff: -0.226D+00 0.170D+00 0.592D+00 0.662D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=3.17D-08 MaxDP=3.97D-06 DE=-2.44D-10 OVMax= 9.87D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.20D-08 CP: 1.00D+00 1.12D+00 8.26D-01 8.45D-01 1.42D+00 + CP: 1.87D+00 3.00D+00 2.91D+00 1.86D+00 1.53D+00 + E= -5223.23549647879 Delta-E= -0.000000000062 Rises=F Damp=F + DIIS: error= 1.15D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.23549647879 IErMin=11 ErrMin= 1.15D-07 + ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 3.77D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.162D-03-0.530D-02 0.988D-02 0.304D-01 0.780D-01 0.118D+00 + Coeff-Com: -0.115D-01-0.396D+00-0.175D+00 0.337D+00 0.101D+01 + Coeff: 0.162D-03-0.530D-02 0.988D-02 0.304D-01 0.780D-01 0.118D+00 + Coeff: -0.115D-01-0.396D+00-0.175D+00 0.337D+00 0.101D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=2.22D-08 MaxDP=3.36D-06 DE=-6.18D-11 OVMax= 8.79D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 9.87D-09 CP: 1.00D+00 1.12D+00 8.29D-01 8.50D-01 1.45D+00 + CP: 1.93D+00 3.00D+00 3.00D+00 2.34D+00 1.96D+00 + CP: 1.18D+00 + E= -5223.23549647882 Delta-E= -0.000000000033 Rises=F Damp=F + DIIS: error= 9.28D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.23549647882 IErMin=12 ErrMin= 9.28D-08 + ErrMax= 9.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 1.69D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.341D-03-0.662D-02 0.518D-02 0.220D-01 0.510D-01 0.930D-01 + Coeff-Com: 0.932D-01-0.229D+00-0.312D+00-0.143D+00 0.396D+00 0.103D+01 + Coeff: 0.341D-03-0.662D-02 0.518D-02 0.220D-01 0.510D-01 0.930D-01 + Coeff: 0.932D-01-0.229D+00-0.312D+00-0.143D+00 0.396D+00 0.103D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.69D-08 MaxDP=2.74D-06 DE=-3.27D-11 OVMax= 7.60D-06 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 5.45D-09 CP: 1.00D+00 1.12D+00 8.30D-01 8.53D-01 1.45D+00 + CP: 1.96D+00 3.00D+00 3.00D+00 2.73D+00 2.22D+00 + CP: 1.49D+00 1.98D+00 + E= -5223.23549647892 Delta-E= -0.000000000098 Rises=F Damp=F + DIIS: error= 6.25D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.23549647892 IErMin=13 ErrMin= 6.25D-08 + ErrMax= 6.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-12 BMatP= 1.02D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.705D-04 0.171D-03-0.298D-02-0.134D-01-0.230D-01-0.352D-01 + Coeff-Com: 0.578D-01 0.162D+00-0.414D-01-0.321D+00-0.536D+00 0.604D+00 + Coeff-Com: 0.115D+01 + Coeff: 0.705D-04 0.171D-03-0.298D-02-0.134D-01-0.230D-01-0.352D-01 + Coeff: 0.578D-01 0.162D+00-0.414D-01-0.321D+00-0.536D+00 0.604D+00 + Coeff: 0.115D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.80D-08 MaxDP=2.84D-06 DE=-9.82D-11 OVMax= 8.35D-06 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 6.13D-09 CP: 1.00D+00 1.12D+00 8.29D-01 8.56D-01 1.45D+00 + CP: 1.97D+00 3.00D+00 3.00D+00 3.00D+00 2.40D+00 + CP: 1.81D+00 3.00D+00 1.68D+00 + E= -5223.23549647897 Delta-E= -0.000000000047 Rises=F Damp=F + DIIS: error= 5.33D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.23549647897 IErMin=14 ErrMin= 5.33D-08 + ErrMax= 5.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-12 BMatP= 7.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.171D-03 0.454D-02-0.521D-02-0.277D-01-0.489D-01-0.910D-01 + Coeff-Com: -0.200D-01 0.275D+00 0.175D+00-0.151D+00-0.673D+00-0.177D+00 + Coeff-Com: 0.889D+00 0.851D+00 + Coeff: -0.171D-03 0.454D-02-0.521D-02-0.277D-01-0.489D-01-0.910D-01 + Coeff: -0.200D-01 0.275D+00 0.175D+00-0.151D+00-0.673D+00-0.177D+00 + Coeff: 0.889D+00 0.851D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.46D-08 MaxDP=2.26D-06 DE=-4.73D-11 OVMax= 6.83D-06 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 7.80D-09 CP: 1.00D+00 1.12D+00 8.29D-01 8.59D-01 1.45D+00 + CP: 1.98D+00 3.00D+00 3.00D+00 3.00D+00 2.54D+00 + CP: 2.10D+00 3.00D+00 2.56D+00 2.58D+00 + E= -5223.23549647898 Delta-E= -0.000000000016 Rises=F Damp=F + DIIS: error= 2.64D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.23549647898 IErMin=15 ErrMin= 2.64D-08 + ErrMax= 2.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 4.48D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.114D-03 0.212D-02-0.808D-03-0.887D-02-0.115D-01-0.281D-01 + Coeff-Com: -0.312D-01 0.572D-01 0.100D+00 0.709D-01-0.944D-01-0.347D+00 + Coeff-Com: -0.757D-01 0.405D+00 0.962D+00 + Coeff: -0.114D-03 0.212D-02-0.808D-03-0.887D-02-0.115D-01-0.281D-01 + Coeff: -0.312D-01 0.572D-01 0.100D+00 0.709D-01-0.944D-01-0.347D+00 + Coeff: -0.757D-01 0.405D+00 0.962D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=8.85D-09 MaxDP=1.24D-06 DE=-1.64D-11 OVMax= 3.99D-06 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 4.87D-09 CP: 1.00D+00 1.12D+00 8.28D-01 8.61D-01 1.44D+00 + CP: 1.98D+00 3.00D+00 3.00D+00 3.00D+00 2.58D+00 + CP: 2.24D+00 3.00D+00 3.00D+00 3.00D+00 1.41D+00 + E= -5223.23549647894 Delta-E= 0.000000000049 Rises=F Damp=F + DIIS: error= 1.72D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=15 EnMin= -5223.23549647898 IErMin=16 ErrMin= 1.72D-08 + ErrMax= 1.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-13 BMatP= 1.74D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.145D-04-0.930D-03 0.226D-02 0.710D-02 0.175D-01 0.274D-01 + Coeff-Com: -0.105D-01-0.106D+00-0.207D-01 0.127D+00 0.273D+00-0.127D+00 + Coeff-Com: -0.491D+00-0.169D+00 0.571D+00 0.898D+00 + Coeff: 0.145D-04-0.930D-03 0.226D-02 0.710D-02 0.175D-01 0.274D-01 + Coeff: -0.105D-01-0.106D+00-0.207D-01 0.127D+00 0.273D+00-0.127D+00 + Coeff: -0.491D+00-0.169D+00 0.571D+00 0.898D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=6.03D-09 MaxDP=7.88D-07 DE= 4.91D-11 OVMax= 2.65D-06 + + SCF Done: E(UPBE1PBE) = -5223.23549648 A.U. after 16 cycles + NFock= 16 Conv=0.60D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.9982 S= 0.6172 + = 0.00000000000 + KE= 5.024860037741D+03 PE=-1.972794184506D+04 EE= 5.786711871150D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.9982, after 0.7555 + Leave Link 502 at Thu Nov 9 17:46:06 2023, MaxMem= 4718592000 cpu: 3231.6 elap: 91.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24477 LenP2D= 63955. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Thu Nov 9 17:46:07 2023, MaxMem= 4718592000 cpu: 33.8 elap: 1.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Nov 9 17:46:07 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Thu Nov 9 17:46:23 2023, MaxMem= 4718592000 cpu: 548.6 elap: 15.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 3.15359038D+00 1.89528903D+00-1.66459642D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000006255 -0.000009710 0.000006941 + 2 6 0.000003705 0.000002200 0.000000559 + 3 6 0.000000476 -0.000002037 0.000001762 + 4 6 -0.000001319 -0.000000020 0.000000290 + 5 6 0.000000325 0.000001374 -0.000001052 + 6 6 0.000002279 0.000000550 -0.000000267 + 7 1 0.000000366 0.000000377 -0.000001009 + 8 1 0.000000085 0.000000057 -0.000000034 + 9 6 0.000000011 0.000000019 -0.000000151 + 10 1 0.000000092 -0.000000713 0.000001207 + 11 1 -0.000000385 0.000001924 -0.000000441 + 12 1 0.000000118 -0.000000916 -0.000002007 + 13 1 0.000000231 -0.000000017 -0.000000142 + 14 1 -0.000000169 0.000000276 -0.000000379 + 15 53 0.000001913 -0.000009156 0.000006549 + 16 35 0.000000749 -0.000000644 -0.000000871 + 17 28 -0.000003972 0.000017002 -0.000012600 + 18 7 -0.000001984 -0.000002381 0.000003449 + 19 6 0.000000857 -0.000000614 -0.000000252 + 20 6 0.000000167 0.000001208 -0.000001247 + 21 6 -0.000000506 0.000000217 0.000000447 + 22 6 0.000000032 0.000000173 -0.000000497 + 23 6 0.000000565 0.000000833 0.000000212 + 24 6 0.000000095 0.000000955 -0.000000413 + 25 6 -0.000000477 -0.000000280 -0.000000300 + 26 6 0.000000057 0.000000472 0.000000286 + 27 6 0.000000764 -0.000001086 -0.000000037 + 28 6 -0.000000755 -0.000000181 0.000000122 + 29 7 0.000001586 -0.000001451 -0.000002236 + 30 6 0.000000670 0.000001616 0.000001908 + 31 1 -0.000000175 -0.000000091 0.000000270 + 32 1 -0.000000158 0.000000058 0.000000011 + 33 1 0.000000031 0.000000193 -0.000000221 + 34 1 -0.000000061 -0.000000226 -0.000000196 + 35 1 0.000000168 0.000000101 -0.000000408 + 36 1 0.000000337 0.000000083 -0.000000313 + 37 6 0.000000374 -0.000000206 0.000000022 + 38 1 -0.000000048 0.000000952 -0.000000033 + 39 1 -0.000000545 -0.000000635 -0.000000567 + 40 1 -0.000000115 -0.000000558 0.000001955 + 41 1 -0.000000260 -0.000000019 -0.000000563 + 42 1 0.000000577 0.000000003 0.000000510 + 43 1 0.000000556 0.000000298 -0.000000265 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000017002 RMS 0.000002617 + Leave Link 716 at Thu Nov 9 17:46:23 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000011240 RMS 0.000001397 + Search for a saddle point. + Step number 7 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 7 + ITU= 0 0 0 0 0 0 0 + Eigenvalues --- -0.00553 0.00011 0.00060 0.00123 0.00339 + Eigenvalues --- 0.00390 0.00783 0.00932 0.01149 0.01248 + Eigenvalues --- 0.01512 0.01538 0.01561 0.01635 0.01727 + Eigenvalues --- 0.01812 0.01868 0.01977 0.02055 0.02077 + Eigenvalues --- 0.02204 0.02266 0.02314 0.02338 0.02353 + Eigenvalues --- 0.02370 0.02423 0.02447 0.02525 0.02570 + Eigenvalues --- 0.02752 0.02887 0.02908 0.02972 0.03730 + Eigenvalues --- 0.04227 0.04535 0.05064 0.05244 0.05270 + Eigenvalues --- 0.05459 0.05560 0.05603 0.05655 0.05904 + Eigenvalues --- 0.07676 0.07760 0.10478 0.10655 0.10943 + Eigenvalues --- 0.11090 0.11347 0.11414 0.11530 0.11781 + Eigenvalues --- 0.11903 0.11920 0.12068 0.12250 0.12304 + Eigenvalues --- 0.12380 0.13095 0.13625 0.13793 0.14078 + Eigenvalues --- 0.14126 0.14239 0.14839 0.15290 0.16012 + Eigenvalues --- 0.17565 0.17677 0.19003 0.19252 0.19272 + Eigenvalues --- 0.19442 0.19746 0.20003 0.20257 0.21405 + Eigenvalues --- 0.24573 0.25181 0.29735 0.30453 0.31440 + Eigenvalues --- 0.32851 0.32957 0.33568 0.33824 0.33899 + Eigenvalues --- 0.34338 0.34425 0.34673 0.34895 0.35075 + Eigenvalues --- 0.35146 0.35306 0.35761 0.35857 0.36092 + Eigenvalues --- 0.36316 0.36515 0.36584 0.36623 0.36900 + Eigenvalues --- 0.36990 0.37147 0.37900 0.40418 0.41481 + Eigenvalues --- 0.42595 0.45444 0.46189 0.46795 0.46903 + Eigenvalues --- 0.47276 0.49149 0.50036 0.51623 0.52400 + Eigenvalues --- 0.52623 0.57287 0.57579 + Eigenvectors required to have negative eigenvalues: + R3 D5 D6 A27 D11 + 1 0.42834 0.30560 0.27503 0.24709 -0.23894 + D12 R17 D14 D15 A33 + 1 -0.22307 -0.21062 -0.19538 -0.19445 -0.17212 + RFO step: Lambda0=1.014763200D-09 Lambda=-2.33443360D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00388022 RMS(Int)= 0.00002870 + Iteration 2 RMS(Cart)= 0.00002978 RMS(Int)= 0.00000006 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 + ITry= 1 IFail=0 DXMaxC= 3.86D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66298 -0.00000 0.00000 -0.00004 -0.00004 2.66295 + R2 2.65961 -0.00000 0.00000 0.00015 0.00015 2.65976 + R3 4.34245 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Maximum Displacement 0.038596 0.001800 NO + RMS Displacement 0.003880 0.001200 NO + Predicted change in Energy=-1.162156D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Nov 9 17:46:23 2023, MaxMem= 4718592000 cpu: 9.1 elap: 0.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.273056 -1.310823 0.891751 + 2 6 0 -0.993196 -0.687815 1.930510 + 3 6 0 -2.353849 -0.916828 2.058614 + 4 6 0 -3.037344 -1.805618 1.209594 + 5 6 0 -2.282347 -2.511796 0.267103 + 6 6 0 -0.913456 -2.300428 0.122610 + 7 1 0 -0.487829 0.007169 2.603739 + 8 1 0 -2.910175 -0.386610 2.837749 + 9 6 0 -4.522793 -1.978062 1.311156 + 10 1 0 -4.852988 -2.924775 0.860135 + 11 1 0 -4.865258 -1.960174 2.356835 + 12 1 0 -5.047986 -1.162263 0.783548 + 13 1 0 -2.776287 -3.250273 -0.371693 + 14 1 0 -0.338855 -2.880520 -0.603327 + 15 53 0 1.975057 -1.666833 1.202832 + 16 35 0 2.058256 0.133458 -2.370605 + 17 28 0 0.627911 -0.041785 -0.463097 + 18 7 0 0.468646 1.729109 0.569117 + 19 6 0 1.465864 2.379493 1.186426 + 20 6 0 1.191555 3.500945 1.981005 + 21 6 0 -0.114230 3.949294 2.110541 + 22 6 0 -1.123344 3.302524 1.405680 + 23 6 0 -0.791670 2.196429 0.624775 + 24 6 0 -1.774218 1.524875 -0.259264 + 25 6 0 -3.126002 1.868814 -0.280321 + 26 6 0 -3.951726 1.260915 -1.218372 + 27 6 0 -3.402184 0.354182 -2.113145 + 28 6 0 -2.040228 0.036919 -2.030862 + 29 7 0 -1.268324 0.605846 -1.095423 + 30 6 0 2.864274 1.899789 0.993000 + 31 1 0 2.014400 4.012242 2.483096 + 32 1 0 -0.344955 4.817128 2.732356 + 33 1 0 -2.146787 3.672353 1.445694 + 34 1 0 -3.530671 2.599490 0.418568 + 35 1 0 -5.014960 1.507858 -1.259388 + 36 1 0 -4.015068 -0.119416 -2.881814 + 37 6 0 -1.414853 -0.931653 -2.976457 + 38 1 0 3.000559 1.528995 -0.034802 + 39 1 0 3.081898 1.059350 1.669156 + 40 1 0 3.580241 2.706343 1.198856 + 41 1 0 -1.343396 -1.925186 -2.508440 + 42 1 0 -0.389023 -0.617807 -3.222642 + 43 1 0 -2.014413 -1.028416 -3.891126 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.409170 0.000000 + 3 C 2.417954 1.385724 0.000000 + 4 C 2.826152 2.438799 1.406396 0.000000 + 5 C 2.422761 2.784912 2.399697 1.398927 0.000000 + 6 C 1.407483 2.423918 2.781581 2.436652 1.392629 + 7 H 2.171205 1.091621 2.152431 3.424889 3.876254 + 8 H 3.405213 2.142105 1.094386 2.163480 3.393936 + 9 C 4.322196 3.808726 2.527693 1.498870 2.528739 + 10 H 4.856091 4.587775 3.422558 2.161295 2.670287 + 11 H 4.863789 4.097988 2.735815 2.163635 3.367892 + 12 H 4.778466 4.240512 2.990720 2.153625 3.120371 + 13 H 3.409388 3.878884 3.395558 2.157695 1.094252 + 14 H 2.168764 3.414154 3.873270 3.424024 2.161196 + 15 I 2.297286 3.209130 4.475968 5.014326 4.440161 + 16 Br 4.261916 5.337175 6.339380 6.522498 5.726753 + 17 Ni 2.063447 2.962211 4.001952 4.398079 3.886354 + 18 N 3.145696 3.135586 4.145608 5.019609 5.064035 + 19 C 4.090123 4.001128 5.120220 6.147729 6.230485 + 20 C 5.146326 4.724553 5.665035 6.829222 7.152517 + 21 C 5.401806 4.723111 5.357026 6.517309 7.060076 + 22 C 4.719119 4.026810 4.443354 5.458476 6.037049 + 23 C 3.555426 3.172447 3.766784 4.626169 4.951507 + 24 C 3.408740 3.209533 3.416203 3.852949 4.102435 + 25 C 4.429802 3.996622 3.718419 3.966000 4.494571 + 26 C 4.959746 4.739821 4.246694 4.016807 4.384839 + 27 C 4.646837 4.820802 4.485315 3.979754 3.890173 + 28 C 3.671645 4.161007 4.210915 3.858722 3.440234 + 29 N 2.934798 3.302351 3.666722 3.775936 3.550269 + 30 C 4.490113 4.738639 6.024754 6.971804 6.817383 + 31 H 6.008315 5.607274 6.599811 7.809572 8.120081 + 32 H 6.398811 5.600677 6.112924 7.309482 7.971454 + 33 H 5.352547 4.536175 4.634558 5.554908 6.296915 + 34 H 5.111409 4.419403 4.054522 4.502673 5.263696 + 35 H 5.920981 5.583101 4.895891 4.581043 5.094602 + 36 H 5.446275 5.710801 5.272888 4.531980 4.317579 + 37 C 4.050989 4.931082 5.121901 4.573764 3.710806 + 38 H 4.431661 4.972603 6.247729 7.008882 6.657944 + 39 H 4.180645 4.441541 5.796921 6.772323 6.594994 + 40 H 5.574929 5.742122 7.005710 8.009391 7.903611 + 41 H 3.617232 4.621471 4.784953 4.087485 2.988206 + 42 H 4.173961 5.188920 5.642837 5.298038 4.398884 + 43 H 5.097842 5.920332 5.960459 5.260017 4.423017 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.414991 0.000000 + 8 H 3.875767 2.465275 0.000000 + 9 C 3.813644 4.678979 2.731986 0.000000 + 10 H 4.056311 5.539951 3.758692 1.099415 0.000000 + 11 H 4.552392 4.805547 2.555334 1.100476 1.780651 + 12 H 4.338963 5.047346 3.064575 1.104411 1.774919 + 13 H 2.148646 4.970027 4.303372 2.738756 2.436398 + 14 H 1.092547 4.318126 4.967120 4.688818 4.745637 + 15 I 3.148305 3.290992 5.308240 6.506201 6.951406 + 16 Br 4.579409 5.589508 7.216836 7.830970 8.219231 + 17 Ni 2.796485 3.263856 4.851035 5.781600 6.332679 + 18 N 4.283310 2.831892 4.586872 6.261646 7.075530 + 19 C 5.356727 3.384320 5.433959 7.407285 8.256489 + 20 C 6.445202 3.926143 5.715879 7.944935 8.892847 + 21 C 6.606789 3.990385 5.210202 7.430209 8.442285 + 22 C 5.751817 3.563509 4.342038 6.280906 7.279225 + 23 C 4.526447 2.966728 4.007169 5.640813 6.540369 + 24 C 3.939503 3.486405 3.812567 4.721383 5.525511 + 25 C 4.737118 4.329374 3.854333 4.391160 5.221266 + 26 C 4.869546 5.308389 4.500143 4.149169 4.759461 + 27 C 4.270752 5.555437 5.030130 4.291965 4.657981 + 28 C 3.371979 4.887776 4.963825 4.625188 5.004110 + 29 N 3.171114 3.827713 4.376127 4.802059 5.398084 + 30 C 5.715824 4.172899 6.478810 8.349114 9.102208 + 31 H 7.348063 4.724015 6.612648 8.943829 9.895313 + 32 H 7.602208 4.813800 5.802616 8.102392 9.152303 + 33 H 6.240654 4.186500 4.358412 6.131125 7.154614 + 34 H 5.562967 4.555654 3.892845 4.768124 5.697457 + 35 H 5.765006 6.137649 4.980528 4.359078 4.915980 + 36 H 4.837703 6.522939 5.831431 4.614471 4.751245 + 37 C 3.424786 5.734052 6.028105 5.397952 5.523834 + 38 H 5.478026 4.631058 6.845280 8.409035 9.072771 + 39 H 5.444517 3.837119 6.273862 8.196668 8.915726 + 40 H 6.813177 5.080200 7.374132 9.360311 10.146111 + 41 H 2.692225 5.531759 5.779598 4.969977 4.966257 + 42 H 3.781131 5.860638 6.567952 6.284399 6.474422 + 43 H 4.352034 6.751753 6.818509 5.852994 5.850485 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773495 0.000000 + 13 H 3.670561 3.294690 0.000000 + 14 H 5.486157 5.201130 2.476176 0.000000 + 15 I 6.943174 7.053617 5.249921 3.176387 0.000000 + 16 Br 8.641008 7.882021 6.230416 4.237154 4.002177 + 17 Ni 6.465844 5.918227 4.678815 3.002119 2.689033 + 18 N 6.727353 6.232115 6.017389 4.824455 3.768726 + 19 C 7.764385 7.425402 7.219269 5.841914 4.078272 + 20 C 8.163948 7.881071 8.176668 7.052944 5.284445 + 21 C 7.586484 7.227094 8.067329 7.352680 6.060523 + 22 C 6.527067 5.976972 6.987877 6.548402 5.859671 + 23 C 6.072190 5.424228 5.882024 5.242965 4.786828 + 24 C 5.342665 4.361850 4.880453 4.646090 5.136320 + 25 C 4.963946 3.743431 5.131832 5.516221 6.381328 + 26 C 4.898169 3.328853 4.738074 5.530155 7.039936 + 27 C 5.241904 3.660479 4.051728 4.703917 6.632867 + 28 C 5.587581 4.290170 3.755031 3.666603 5.429738 + 29 N 5.607181 4.576307 4.203259 3.641541 4.578926 + 30 C 8.746715 8.486689 7.758959 5.971570 3.681784 + 31 H 9.111278 8.918591 9.156671 7.910372 5.821728 + 32 H 8.155120 7.852992 8.979391 8.389315 7.054336 + 33 H 6.320255 5.677051 7.184839 7.099806 6.749480 + 34 H 5.131134 4.072622 5.950911 6.423587 7.009252 + 35 H 5.012657 3.362176 5.332867 6.446258 8.062352 + 36 H 5.617353 3.948333 4.199708 5.131252 7.413530 + 37 C 6.434839 5.233591 3.743567 3.253860 5.431246 + 38 H 8.931142 8.525939 7.505121 5.560461 3.577249 + 39 H 8.529227 8.474366 7.553558 5.691072 2.979032 + 40 H 9.718217 9.464930 8.851743 7.058344 4.658466 + 41 H 6.006299 5.014302 2.893910 2.356103 4.985219 + 42 H 7.277993 6.168624 4.555964 3.461675 5.125831 + 43 H 6.930549 5.574322 4.231254 4.128851 6.501681 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.390645 0.000000 + 18 N 3.703367 2.055942 0.000000 + 19 C 4.248301 3.047241 1.341086 0.000000 + 20 C 5.570246 4.340767 2.378113 1.401519 0.000000 + 21 C 6.273832 4.806569 2.764951 2.411423 1.386676 + 22 C 5.867357 4.212319 2.389541 2.757546 2.393559 + 23 C 4.620631 2.865010 1.345319 2.333544 2.733917 + 24 C 4.591476 2.875100 2.399660 3.649455 4.209449 + 25 C 5.852971 4.216119 3.696290 4.847409 5.139916 + 26 C 6.222434 4.820846 4.791035 6.031961 6.458102 + 27 C 5.470961 4.372771 4.905944 6.219883 6.911340 + 28 C 4.113674 3.095650 3.989718 5.303892 6.207976 + 29 N 3.593796 2.101184 2.655086 3.978497 4.888456 + 30 C 3.883739 3.300189 2.438819 1.490999 2.517507 + 31 H 6.213316 5.199763 3.356392 2.155949 1.091144 + 32 H 7.331602 5.896306 3.857124 3.407496 2.158177 + 33 H 6.691060 5.013706 3.374177 3.845771 3.385330 + 34 H 6.715422 5.004745 4.095701 5.059977 5.055021 + 35 H 7.290690 5.905715 5.784663 6.981607 7.279654 + 36 H 6.100045 5.235789 5.952283 7.268820 7.991429 + 37 C 3.682934 3.358829 4.816464 6.049117 7.142668 + 38 H 2.879485 2.877541 2.610621 2.137763 3.350307 + 39 H 4.269050 3.432353 2.913374 2.141815 3.103552 + 40 H 4.655880 4.362401 3.321683 2.139527 2.636090 + 41 H 3.978473 3.408325 5.109670 6.330421 7.484917 + 42 H 2.698063 2.996839 4.541041 5.644846 6.822044 + 43 H 4.499841 4.439224 5.802009 7.036171 8.079310 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390486 0.000000 + 23 C 2.395614 1.394011 0.000000 + 24 C 3.774830 2.521054 1.482534 0.000000 + 25 C 4.372115 2.984755 2.525001 1.395012 0.000000 + 26 C 5.747645 4.365039 3.776020 2.393973 1.389713 + 27 C 6.447868 5.125228 4.207715 2.730874 2.393665 + 28 C 6.013931 4.828527 3.643458 2.328806 2.756654 + 29 N 4.773760 3.680844 2.390865 1.341531 2.389654 + 30 C 3.784290 4.247242 3.686396 4.819163 6.124190 + 31 H 2.161903 3.392634 3.824208 5.297278 6.217274 + 32 H 1.092256 2.158700 3.392568 4.672420 5.050049 + 33 H 2.156387 1.088948 2.165317 2.767191 2.681555 + 34 H 4.044355 2.695156 2.776167 2.167806 1.089078 + 35 H 6.429167 5.046592 4.675508 3.391600 2.158014 + 36 H 7.529579 6.201157 5.296187 3.821371 3.392826 + 37 C 7.168878 6.100521 4.810626 3.680599 4.247328 + 38 H 4.490240 4.714548 3.906598 4.780051 6.140887 + 39 H 4.331493 4.773397 4.169918 5.245701 6.556959 + 40 H 4.003150 4.745726 4.438828 5.673818 6.918317 + 41 H 7.573332 6.534349 5.206644 4.140933 4.747277 + 42 H 7.026861 6.109794 4.783792 3.910429 4.725631 + 43 H 8.025479 6.899797 5.682261 4.446056 4.761039 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.387365 0.000000 + 28 C 2.410837 1.400840 0.000000 + 29 N 2.764938 2.377489 1.339612 0.000000 + 30 C 7.194177 7.162788 6.055424 4.807719 0.000000 + 31 H 7.540911 7.990383 7.253897 5.931746 2.721236 + 32 H 6.423683 7.262467 6.957916 5.765362 4.672834 + 33 H 4.021204 5.025098 5.031319 4.078288 5.334570 + 34 H 2.156071 3.386368 3.845504 3.374166 6.458705 + 35 H 1.092304 2.158915 3.407032 3.857174 8.204218 + 36 H 2.162491 1.091226 2.156051 3.355861 8.149646 + 37 C 3.786019 2.519556 1.491098 2.433857 6.487263 + 38 H 7.057405 6.833360 5.623173 4.494494 1.101108 + 39 H 7.605940 7.539654 6.400912 5.174263 1.100402 + 40 H 8.041317 8.078136 7.010461 5.760589 1.097960 + 41 H 4.314963 3.096835 2.136238 2.899720 6.677949 + 42 H 4.498839 3.354830 2.139037 2.606829 5.890150 + 43 H 4.017193 2.645506 2.143872 3.323164 7.498710 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505300 0.000000 + 33 H 4.302000 2.492510 0.000000 + 34 H 6.083252 4.518884 2.030063 0.000000 + 35 H 8.348056 6.978125 4.497657 2.492050 0.000000 + 36 H 9.066827 8.328152 6.049406 4.303443 2.506007 + 37 C 8.124567 8.172130 6.425575 5.335902 4.675501 + 38 H 3.671353 5.446232 5.768970 6.633887 8.108551 + 39 H 3.243705 5.195634 5.849518 6.903772 8.621870 + 40 H 2.409668 4.713194 5.813170 7.154392 9.019801 + 41 H 8.452412 8.597769 6.900221 5.815861 5.179412 + 42 H 7.731057 8.062410 6.579404 5.786135 5.456382 + 43 H 9.070297 8.990439 7.113114 5.833885 4.728850 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.725767 0.000000 + 38 H 7.748662 5.848417 0.000000 + 39 H 8.512799 6.765100 1.769366 0.000000 + 40 H 9.073340 7.457829 1.801136 1.783849 0.000000 + 41 H 3.246236 1.100570 6.076199 6.778125 7.709559 + 42 H 3.675971 1.100651 5.124485 6.228149 6.808427 + 43 H 2.418184 1.097932 6.823601 7.826103 8.435431 + 41 42 43 + 41 H 0.000000 + 42 H 1.769223 0.000000 + 43 H 1.779405 1.804816 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.29D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.225531 -1.198378 -0.992430 + 2 6 0 0.906306 -0.470491 -1.988665 + 3 6 0 2.257685 -0.691826 -2.200840 + 4 6 0 2.968175 -1.671163 -1.483867 + 5 6 0 2.247543 -2.471105 -0.590682 + 6 6 0 0.888464 -2.269039 -0.363771 + 7 1 0 0.379396 0.296147 -2.559865 + 8 1 0 2.785117 -0.083403 -2.942000 + 9 6 0 4.445962 -1.839834 -1.669094 + 10 1 0 4.785636 -2.831664 -1.338021 + 11 1 0 4.742897 -1.710647 -2.720848 + 12 1 0 5.001937 -1.088939 -1.080220 + 13 1 0 2.761095 -3.277184 -0.057872 + 14 1 0 0.339952 -2.921177 0.319976 + 15 53 0 -2.037513 -1.506093 -1.240354 + 16 35 0 -1.947014 -0.103176 2.506786 + 17 28 0 -0.602668 -0.078636 0.530093 + 18 7 0 -0.470090 1.792768 -0.310841 + 19 6 0 -1.486395 2.511740 -0.809554 + 20 6 0 -1.235273 3.711146 -1.489713 + 21 6 0 0.068215 4.163633 -1.627722 + 22 6 0 1.100240 3.438700 -1.042191 + 23 6 0 0.791376 2.256359 -0.371415 + 24 6 0 1.804380 1.487522 0.390569 + 25 6 0 3.159279 1.819641 0.388811 + 26 6 0 4.018617 1.109100 1.218252 + 27 6 0 3.499097 0.113816 2.033292 + 28 6 0 2.131654 -0.185094 1.977574 + 29 7 0 1.325796 0.486123 1.144136 + 30 6 0 -2.879966 2.021675 -0.607381 + 31 1 0 -2.073814 4.278400 -1.896736 + 32 1 0 0.280677 5.092441 -2.161763 + 33 1 0 2.124742 3.804997 -1.087275 + 34 1 0 3.540754 2.619486 -0.244289 + 35 1 0 5.085119 1.344236 1.238610 + 36 1 0 4.139841 -0.443681 2.718433 + 37 6 0 1.537945 -1.246937 2.839765 + 38 1 0 -2.975342 1.542457 0.379378 + 39 1 0 -3.135379 1.260672 -1.360059 + 40 1 0 -3.595837 2.849750 -0.693031 + 41 1 0 1.436007 -2.183495 2.270798 + 42 1 0 0.527054 -0.955923 3.163559 + 43 1 0 2.175599 -1.445570 3.711199 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1829379 0.1418079 0.1331336 + Leave Link 202 at Thu Nov 9 17:46:23 2023, MaxMem= 4718592000 cpu: 0.3 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3693.2573769433 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0711680620 Hartrees. + Nuclear repulsion after empirical dispersion term = 3693.1862088813 Hartrees. + No density basis found on file 724. + Leave Link 301 at Thu Nov 9 17:46:24 2023, MaxMem= 4718592000 cpu: 0.7 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24478 LenP2D= 63961. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.36D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Thu Nov 9 17:46:24 2023, MaxMem= 4718592000 cpu: 22.2 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Nov 9 17:46:24 2023, MaxMem= 4718592000 cpu: 1.9 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000520 0.000207 0.000438 Ang= -0.08 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9982 S= 0.6172 + Generating alternative initial guess. + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -5223.57588763169 + Leave Link 401 at Thu Nov 9 17:46:26 2023, MaxMem= 4718592000 cpu: 59.7 elap: 1.8 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.23543886496 + DIIS: error= 3.78D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.23543886496 IErMin= 1 ErrMin= 3.78D-04 + ErrMax= 3.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 1.27D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.540 Goal= None Shift= 0.000 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=1.68D-05 MaxDP=2.47D-03 OVMax= 2.81D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.68D-05 CP: 1.00D+00 + E= -5223.23549558110 Delta-E= -0.000056716131 Rises=F Damp=F + DIIS: error= 2.95D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.23549558110 IErMin= 2 ErrMin= 2.95D-05 + ErrMax= 2.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 1.27D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.969D-01 0.110D+01 + Coeff: -0.969D-01 0.110D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=2.81D-06 MaxDP=2.86D-04 DE=-5.67D-05 OVMax= 4.51D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.92D-06 CP: 1.00D+00 1.12D+00 + E= -5223.23549640392 Delta-E= -0.000000822820 Rises=F Damp=F + DIIS: error= 5.17D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -5223.23549640392 IErMin= 3 ErrMin= 5.17D-06 + ErrMax= 5.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-07 BMatP= 1.36D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.426D-01 0.454D+00 0.588D+00 + Coeff: -0.426D-01 0.454D+00 0.588D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=8.31D-07 MaxDP=2.77D-05 DE=-8.23D-07 OVMax= 9.03D-05 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 7.57D-07 CP: 1.00D+00 1.13D+00 8.30D-01 + E= -5223.23549642676 Delta-E= -0.000000022843 Rises=F Damp=F + DIIS: error= 5.40D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.23549642676 IErMin= 3 ErrMin= 5.17D-06 + ErrMax= 5.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 2.26D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.130D-01 0.126D+00 0.456D+00 0.431D+00 + Coeff: -0.130D-01 0.126D+00 0.456D+00 0.431D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=5.10D-07 MaxDP=3.99D-05 DE=-2.28D-08 OVMax= 1.84D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.55D-07 CP: 1.00D+00 1.13D+00 9.10D-01 7.80D-01 + E= -5223.23549644017 Delta-E= -0.000000013410 Rises=F Damp=F + DIIS: error= 6.45D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.23549644017 IErMin= 3 ErrMin= 5.17D-06 + ErrMax= 6.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 1.95D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.552D-03-0.848D-02 0.275D+00 0.446D+00 0.288D+00 + Coeff: -0.552D-03-0.848D-02 0.275D+00 0.446D+00 0.288D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=2.51D-07 MaxDP=1.28D-05 DE=-1.34D-08 OVMax= 5.32D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.72D-07 CP: 1.00D+00 1.13D+00 9.55D-01 7.26D-01 6.59D-01 + E= -5223.23549646070 Delta-E= -0.000000020536 Rises=F Damp=F + DIIS: error= 1.19D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.23549646070 IErMin= 6 ErrMin= 1.19D-06 + ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-09 BMatP= 1.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.173D-02-0.270D-01 0.126D+00 0.269D+00 0.154D+00 0.476D+00 + Coeff: 0.173D-02-0.270D-01 0.126D+00 0.269D+00 0.154D+00 0.476D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.30D-07 MaxDP=6.92D-06 DE=-2.05D-08 OVMax= 3.33D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.13D-07 CP: 1.00D+00 1.13D+00 9.67D-01 7.91D-01 6.92D-01 + CP: 8.22D-01 + E= -5223.23549646318 Delta-E= -0.000000002479 Rises=F Damp=F + DIIS: error= 9.83D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.23549646318 IErMin= 7 ErrMin= 9.83D-07 + ErrMax= 9.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 6.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.933D-03-0.112D-01 0.598D-02 0.593D-01-0.501D-01 0.254D+00 + Coeff-Com: 0.741D+00 + Coeff: 0.933D-03-0.112D-01 0.598D-02 0.593D-01-0.501D-01 0.254D+00 + Coeff: 0.741D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.05D-07 MaxDP=7.50D-06 DE=-2.48D-09 OVMax= 3.73D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.88D-08 CP: 1.00D+00 1.13D+00 9.82D-01 8.03D-01 7.92D-01 + CP: 1.12D+00 1.50D+00 + E= -5223.23549646482 Delta-E= -0.000000001632 Rises=F Damp=F + DIIS: error= 8.82D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.23549646482 IErMin= 8 ErrMin= 8.82D-07 + ErrMax= 8.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-09 BMatP= 3.42D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.666D-03 0.130D-01-0.953D-01-0.144D+00-0.228D+00-0.116D+00 + Coeff-Com: 0.481D+00 0.109D+01 + Coeff: -0.666D-03 0.130D-01-0.953D-01-0.144D+00-0.228D+00-0.116D+00 + Coeff: 0.481D+00 0.109D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.84D-07 MaxDP=1.43D-05 DE=-1.63D-09 OVMax= 6.66D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 4.90D-08 CP: 1.00D+00 1.13D+00 9.99D-01 8.48D-01 9.50D-01 + CP: 1.66D+00 2.58D+00 1.48D+00 + E= -5223.23549646708 Delta-E= -0.000000002263 Rises=F Damp=F + DIIS: error= 6.69D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.23549646708 IErMin= 9 ErrMin= 6.69D-07 + ErrMax= 6.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-10 BMatP= 1.96D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.111D-02 0.172D-01-0.780D-01-0.139D+00-0.165D+00-0.222D+00 + Coeff-Com: -0.157D+00 0.918D+00 0.827D+00 + Coeff: -0.111D-02 0.172D-01-0.780D-01-0.139D+00-0.165D+00-0.222D+00 + Coeff: -0.157D+00 0.918D+00 0.827D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.63D-07 MaxDP=1.37D-05 DE=-2.26D-09 OVMax= 5.99D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 6.66D-08 CP: 1.00D+00 1.13D+00 1.01D+00 8.74D-01 1.11D+00 + CP: 2.07D+00 3.00D+00 2.47D+00 1.44D+00 + E= -5223.23549646836 Delta-E= -0.000000001277 Rises=F Damp=F + DIIS: error= 4.34D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.23549646836 IErMin=10 ErrMin= 4.34D-07 + ErrMax= 4.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 6.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.461D-03 0.623D-02-0.152D-01-0.334D-01-0.284D-01-0.910D-01 + Coeff-Com: -0.283D+00 0.198D+00 0.514D+00 0.734D+00 + Coeff: -0.461D-03 0.623D-02-0.152D-01-0.334D-01-0.284D-01-0.910D-01 + Coeff: -0.283D+00 0.198D+00 0.514D+00 0.734D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=8.21D-08 MaxDP=7.68D-06 DE=-1.28D-09 OVMax= 2.62D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.82D-08 CP: 1.00D+00 1.13D+00 1.02D+00 8.88D-01 1.17D+00 + CP: 2.30D+00 3.00D+00 3.00D+00 1.97D+00 1.71D+00 + E= -5223.23549646872 Delta-E= -0.000000000367 Rises=F Damp=F + DIIS: error= 3.44D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.23549646872 IErMin=11 ErrMin= 3.44D-07 + ErrMax= 3.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-11 BMatP= 2.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.355D-03-0.607D-02 0.343D-01 0.561D-01 0.807D-01 0.666D-01 + Coeff-Com: -0.623D-01-0.425D+00-0.189D+00 0.479D+00 0.964D+00 + Coeff: 0.355D-03-0.607D-02 0.343D-01 0.561D-01 0.807D-01 0.666D-01 + Coeff: -0.623D-01-0.425D+00-0.189D+00 0.479D+00 0.964D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=7.01D-08 MaxDP=7.32D-06 DE=-3.67D-10 OVMax= 2.31D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 2.83D-08 CP: 1.00D+00 1.13D+00 1.02D+00 8.93D-01 1.21D+00 + CP: 2.43D+00 3.00D+00 3.00D+00 2.60D+00 2.41D+00 + CP: 1.13D+00 + E= -5223.23549646904 Delta-E= -0.000000000317 Rises=F Damp=F + DIIS: error= 2.18D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.23549646904 IErMin=12 ErrMin= 2.18D-07 + ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-11 BMatP= 9.79D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.346D-03-0.533D-02 0.232D-01 0.393D-01 0.531D-01 0.640D-01 + Coeff-Com: 0.860D-01-0.283D+00-0.274D+00-0.531D-01 0.445D+00 0.905D+00 + Coeff: 0.346D-03-0.533D-02 0.232D-01 0.393D-01 0.531D-01 0.640D-01 + Coeff: 0.860D-01-0.283D+00-0.274D+00-0.531D-01 0.445D+00 0.905D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=3.56D-08 MaxDP=3.88D-06 DE=-3.17D-10 OVMax= 1.21D-05 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.52D-08 CP: 1.00D+00 1.13D+00 1.02D+00 8.96D-01 1.23D+00 + CP: 2.47D+00 3.00D+00 3.00D+00 2.94D+00 2.66D+00 + CP: 1.37D+00 1.65D+00 + E= -5223.23549646924 Delta-E= -0.000000000200 Rises=F Damp=F + DIIS: error= 1.47D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.23549646924 IErMin=13 ErrMin= 1.47D-07 + ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-11 BMatP= 4.80D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-04 0.768D-03-0.965D-02-0.159D-01-0.193D-01-0.997D-02 + Coeff-Com: 0.935D-01 0.108D+00-0.371D-01-0.381D+00-0.403D+00 0.664D+00 + Coeff-Com: 0.101D+01 + Coeff: -0.186D-04 0.768D-03-0.965D-02-0.159D-01-0.193D-01-0.997D-02 + Coeff: 0.935D-01 0.108D+00-0.371D-01-0.381D+00-0.403D+00 0.664D+00 + Coeff: 0.101D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=4.04D-08 MaxDP=4.90D-06 DE=-2.00D-10 OVMax= 1.46D-05 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 1.85D-08 CP: 1.00D+00 1.13D+00 1.02D+00 8.98D-01 1.23D+00 + CP: 2.52D+00 3.00D+00 3.00D+00 3.00D+00 2.95D+00 + CP: 1.61D+00 2.48D+00 1.78D+00 + E= -5223.23549646926 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 8.39D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5223.23549646926 IErMin=14 ErrMin= 8.39D-08 + ErrMax= 8.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 2.78D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.181D-03 0.312D-02-0.179D-01-0.306D-01-0.371D-01-0.388D-01 + Coeff-Com: 0.288D-01 0.212D+00 0.109D+00-0.238D+00-0.509D+00 0.231D-01 + Coeff-Com: 0.682D+00 0.813D+00 + Coeff: -0.181D-03 0.312D-02-0.179D-01-0.306D-01-0.371D-01-0.388D-01 + Coeff: 0.288D-01 0.212D+00 0.109D+00-0.238D+00-0.509D+00 0.231D-01 + Coeff: 0.682D+00 0.813D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=2.47D-08 MaxDP=3.18D-06 DE=-1.82D-11 OVMax= 8.73D-06 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 7.75D-09 CP: 1.00D+00 1.13D+00 1.02D+00 8.98D-01 1.23D+00 + CP: 2.54D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.72D+00 2.99D+00 2.62D+00 1.58D+00 + E= -5223.23549646935 Delta-E= -0.000000000091 Rises=F Damp=F + DIIS: error= 6.49D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.23549646935 IErMin=15 ErrMin= 6.49D-08 + ErrMax= 6.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-12 BMatP= 1.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.753D-04 0.109D-02-0.356D-02-0.721D-02-0.460D-02-0.159D-01 + Coeff-Com: -0.370D-01 0.382D-01 0.824D-01 0.905D-01-0.453D-01-0.337D+00 + Coeff-Com: -0.178D+00 0.390D+00 0.103D+01 + Coeff: -0.753D-04 0.109D-02-0.356D-02-0.721D-02-0.460D-02-0.159D-01 + Coeff: -0.370D-01 0.382D-01 0.824D-01 0.905D-01-0.453D-01-0.337D+00 + Coeff: -0.178D+00 0.390D+00 0.103D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.76D-08 MaxDP=2.32D-06 DE=-9.09D-11 OVMax= 6.05D-06 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 1.18D-08 CP: 1.00D+00 1.13D+00 1.02D+00 8.99D-01 1.23D+00 + CP: 2.55D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.81D+00 3.00D+00 3.00D+00 2.00D+00 1.71D+00 + E= -5223.23549646936 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 4.40D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -5223.23549646936 IErMin=16 ErrMin= 4.40D-08 + ErrMax= 4.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-12 BMatP= 6.95D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.298D-04-0.614D-03 0.477D-02 0.724D-02 0.124D-01 0.624D-02 + Coeff-Com: -0.234D-01-0.657D-01-0.261D-04 0.130D+00 0.168D+00-0.173D+00 + Coeff-Com: -0.327D+00-0.134D+00 0.531D+00 0.865D+00 + Coeff: 0.298D-04-0.614D-03 0.477D-02 0.724D-02 0.124D-01 0.624D-02 + Coeff: -0.234D-01-0.657D-01-0.261D-04 0.130D+00 0.168D+00-0.173D+00 + Coeff: -0.327D+00-0.134D+00 0.531D+00 0.865D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=9.44D-09 MaxDP=1.23D-06 DE=-7.28D-12 OVMax= 2.98D-06 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 4.70D-09 CP: 1.00D+00 1.13D+00 1.02D+00 8.99D-01 1.23D+00 + CP: 2.55D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 1.85D+00 3.00D+00 3.00D+00 2.22D+00 2.17D+00 + CP: 1.51D+00 + E= -5223.23549646930 Delta-E= 0.000000000053 Rises=F Damp=F + DIIS: error= 3.03D-08 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=16 EnMin= -5223.23549646936 IErMin=17 ErrMin= 3.03D-08 + ErrMax= 3.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 2.87D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.511D-04-0.817D-03 0.386D-02 0.659D-02 0.835D-02 0.106D-01 + Coeff-Com: 0.107D-01-0.509D-01-0.421D-01 0.101D-01 0.942D-01 0.897D-01 + Coeff-Com: -0.360D-01-0.270D+00-0.263D+00 0.393D+00 0.104D+01 + Coeff: 0.511D-04-0.817D-03 0.386D-02 0.659D-02 0.835D-02 0.106D-01 + Coeff: 0.107D-01-0.509D-01-0.421D-01 0.101D-01 0.942D-01 0.897D-01 + Coeff: -0.360D-01-0.270D+00-0.263D+00 0.393D+00 0.104D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=7.18D-09 MaxDP=9.66D-07 DE= 5.28D-11 OVMax= 2.38D-06 + + SCF Done: E(UPBE1PBE) = -5223.23549647 A.U. after 17 cycles + NFock= 17 Conv=0.72D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.9977 S= 0.6170 + = 0.00000000000 + KE= 5.024859679773D+03 PE=-1.972804741953D+04 EE= 5.786766034403D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.9977, after 0.7555 + Leave Link 502 at Thu Nov 9 17:48:01 2023, MaxMem= 4718592000 cpu: 3381.8 elap: 94.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24478 LenP2D= 63961. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Thu Nov 9 17:48:02 2023, MaxMem= 4718592000 cpu: 31.9 elap: 1.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Nov 9 17:48:02 2023, MaxMem= 4718592000 cpu: 0.3 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Thu Nov 9 17:48:17 2023, MaxMem= 4718592000 cpu: 547.0 elap: 15.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 3.15613736D+00 1.89260334D+00-1.66157384D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000005263 -0.000011453 0.000009613 + 2 6 0.000001153 0.000001702 -0.000000420 + 3 6 -0.000002679 0.000003218 -0.000003746 + 4 6 0.000002184 0.000002456 0.000002008 + 5 6 -0.000002887 0.000003533 -0.000009953 + 6 6 0.000007258 0.000000523 -0.000005038 + 7 1 0.000000467 -0.000001322 -0.000001766 + 8 1 -0.000000157 -0.000000675 0.000000389 + 9 6 0.000001063 -0.000001876 -0.000000755 + 10 1 -0.000000560 0.000001372 -0.000002207 + 11 1 0.000000161 -0.000001702 -0.000000242 + 12 1 0.000000357 0.000001318 0.000002183 + 13 1 0.000001588 0.000001038 -0.000001750 + 14 1 0.000003027 -0.000001153 0.000005088 + 15 53 -0.000002973 -0.000006618 -0.000005771 + 16 35 -0.000009919 -0.000003022 -0.000003718 + 17 28 0.000002226 0.000016380 0.000001330 + 18 7 0.000002921 0.000002761 0.000005024 + 19 6 -0.000000470 -0.000004401 0.000000418 + 20 6 0.000000314 0.000001480 -0.000000497 + 21 6 0.000000561 0.000001182 0.000000360 + 22 6 -0.000000719 -0.000001035 -0.000001445 + 23 6 0.000000738 0.000005600 -0.000001113 + 24 6 0.000000090 0.000000898 -0.000000829 + 25 6 -0.000003259 -0.000000787 -0.000002401 + 26 6 0.000000208 0.000002743 0.000002634 + 27 6 0.000004528 -0.000002367 -0.000004586 + 28 6 -0.000005043 0.000005417 0.000003304 + 29 7 -0.000000325 -0.000011428 0.000000585 + 30 6 -0.000000349 -0.000000356 0.000004995 + 31 1 0.000000009 -0.000000180 0.000000627 + 32 1 -0.000000103 0.000000136 -0.000000098 + 33 1 -0.000000092 0.000000193 -0.000000150 + 34 1 -0.000000104 -0.000000575 0.000000020 + 35 1 0.000000304 -0.000000025 -0.000000514 + 36 1 -0.000000104 0.000000315 -0.000000409 + 37 6 0.000005292 -0.000001453 0.000009238 + 38 1 0.000000409 0.000001072 -0.000001266 + 39 1 -0.000000000 0.000000817 -0.000001200 + 40 1 0.000000614 0.000001100 0.000000592 + 41 1 -0.000000618 -0.000004617 0.000005067 + 42 1 -0.000002871 -0.000001039 -0.000002536 + 43 1 0.000003025 0.000000833 -0.000001063 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000016380 RMS 0.000003583 + Leave Link 716 at Thu Nov 9 17:48:17 2023, MaxMem= 4718592000 cpu: 0.5 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000021958 RMS 0.000004245 + Search for a saddle point. + Step number 8 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 7 8 + ITU= 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00625 0.00023 0.00066 0.00136 0.00335 + Eigenvalues --- 0.00388 0.00792 0.00932 0.01149 0.01238 + Eigenvalues --- 0.01505 0.01539 0.01552 0.01635 0.01727 + Eigenvalues --- 0.01812 0.01865 0.01977 0.02055 0.02072 + Eigenvalues --- 0.02204 0.02266 0.02314 0.02335 0.02353 + Eigenvalues --- 0.02370 0.02423 0.02447 0.02523 0.02568 + Eigenvalues --- 0.02750 0.02887 0.02909 0.02969 0.03722 + Eigenvalues --- 0.04230 0.04486 0.05061 0.05244 0.05269 + Eigenvalues --- 0.05459 0.05560 0.05602 0.05655 0.05898 + Eigenvalues --- 0.07660 0.07759 0.10468 0.10654 0.10943 + Eigenvalues --- 0.11090 0.11345 0.11413 0.11530 0.11781 + Eigenvalues --- 0.11903 0.11920 0.12067 0.12244 0.12304 + Eigenvalues --- 0.12374 0.13094 0.13624 0.13793 0.14078 + Eigenvalues --- 0.14126 0.14238 0.14839 0.15290 0.16012 + Eigenvalues --- 0.17565 0.17675 0.19003 0.19251 0.19272 + Eigenvalues --- 0.19442 0.19746 0.20003 0.20257 0.21405 + Eigenvalues --- 0.24568 0.25174 0.29735 0.30452 0.31439 + Eigenvalues --- 0.32851 0.32957 0.33568 0.33824 0.33898 + Eigenvalues --- 0.34338 0.34425 0.34673 0.34895 0.35075 + Eigenvalues --- 0.35146 0.35305 0.35761 0.35857 0.36092 + Eigenvalues --- 0.36316 0.36515 0.36584 0.36623 0.36900 + Eigenvalues --- 0.36990 0.37147 0.37900 0.40415 0.41478 + Eigenvalues --- 0.42595 0.45443 0.46188 0.46790 0.46903 + Eigenvalues --- 0.47275 0.49148 0.50036 0.51622 0.52400 + Eigenvalues --- 0.52623 0.57287 0.57574 + Eigenvectors required to have negative eigenvalues: + R3 D5 D6 A27 D11 + 1 0.43718 0.30447 0.27433 0.24897 -0.24421 + R17 D12 D14 D15 A33 + 1 -0.24094 -0.22870 -0.18223 -0.17845 -0.17777 + RFO step: Lambda0=3.151911855D-08 Lambda=-2.06069848D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00192782 RMS(Int)= 0.00000727 + Iteration 2 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000006 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 + ITry= 1 IFail=0 DXMaxC= 1.82D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66295 -0.00000 0.00000 -0.00001 -0.00001 2.66294 + R2 2.65976 -0.00001 0.00000 -0.00010 -0.00010 2.65966 + R3 4.34124 -0.00000 0.00000 0.00105 0.00105 4.34229 + R4 3.89935 -0.00001 0.00000 -0.00035 -0.00035 3.89900 + R5 2.61864 0.00000 0.00000 -0.00003 -0.00003 2.61861 + R6 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 + R7 2.65770 0.00000 0.00000 0.00005 0.00005 2.65775 + R8 2.06809 0.00000 0.00000 0.00001 0.00001 2.06810 + R9 2.64359 0.00000 0.00000 -0.00006 -0.00006 2.64353 + R10 2.83245 -0.00000 0.00000 0.00001 0.00001 2.83246 + R11 2.63169 -0.00000 0.00000 0.00006 0.00006 2.63175 + R12 2.06784 -0.00000 0.00000 -0.00000 -0.00000 2.06783 + R13 2.06461 -0.00000 0.00000 -0.00001 -0.00001 2.06461 + R14 2.07759 -0.00000 0.00000 -0.00004 -0.00004 2.07756 + R15 2.07960 -0.00000 0.00000 0.00006 0.00006 2.07966 + R16 2.08704 -0.00000 0.00000 -0.00004 -0.00004 2.08699 + R17 5.08154 0.00001 0.00000 -0.00055 -0.00055 5.08098 + R18 4.51766 -0.00000 0.00000 0.00004 0.00004 4.51770 + R19 3.88517 0.00001 0.00000 0.00005 0.00005 3.88522 + R20 3.97066 -0.00001 0.00000 -0.00006 -0.00006 3.97060 + R21 2.53429 0.00000 0.00000 0.00001 0.00001 2.53430 + R22 2.54228 0.00001 0.00000 0.00000 0.00000 2.54229 + R23 2.64849 0.00000 0.00000 -0.00000 -0.00000 2.64849 + R24 2.81758 -0.00000 0.00000 -0.00001 -0.00001 2.81757 + R25 2.62044 0.00000 0.00000 -0.00000 -0.00000 2.62044 + R26 2.06196 0.00000 0.00000 -0.00000 -0.00000 2.06196 + R27 2.62764 0.00000 0.00000 -0.00001 -0.00001 2.62763 + R28 2.06406 0.00000 0.00000 -0.00000 -0.00000 2.06406 + R29 2.63430 -0.00000 0.00000 0.00001 0.00001 2.63430 + R30 2.05781 0.00000 0.00000 -0.00000 -0.00000 2.05781 + R31 2.80158 0.00000 0.00000 0.00001 0.00001 2.80159 + R32 2.63619 0.00000 0.00000 0.00001 0.00001 2.63620 + R33 2.53513 -0.00000 0.00000 0.00000 0.00000 2.53513 + R34 2.62618 0.00000 0.00000 -0.00000 -0.00000 2.62617 + R35 2.05806 -0.00000 0.00000 -0.00000 -0.00000 2.05806 + R36 2.62174 0.00000 0.00000 -0.00000 -0.00000 2.62174 + R37 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06415 + R38 2.64720 -0.00000 0.00000 -0.00001 -0.00001 2.64720 + R39 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5.014788 4.440473 + 16 Br 4.262090 5.337059 6.339281 6.522595 5.727119 + 17 Ni 2.063262 2.961935 4.001894 4.398247 3.886639 + 18 N 3.145954 3.135759 4.145994 5.020191 5.064631 + 19 C 4.090505 4.001472 5.120707 6.148344 6.231083 + 20 C 5.146974 4.725296 5.665934 6.830182 7.153377 + 21 C 5.402625 4.724143 5.358312 6.518629 7.061206 + 22 C 4.719876 4.027795 4.444696 5.459890 6.038243 + 23 C 3.555914 3.173004 3.767653 4.627211 4.952452 + 24 C 3.408954 3.209747 3.416832 3.853916 4.103340 + 25 C 4.430204 3.997110 3.719459 3.967454 4.495820 + 26 C 4.959943 4.740058 4.247412 4.018048 4.385960 + 27 C 4.646625 4.820578 4.485403 3.980261 3.890729 + 28 C 3.671055 4.160406 4.210549 3.858653 3.440248 + 29 N 2.934404 3.301908 3.666586 3.776138 3.550551 + 30 C 4.490297 4.738724 6.024946 6.972124 6.817730 + 31 H 6.008963 5.608012 6.600683 7.810492 8.120900 + 32 H 6.399732 5.601860 6.114399 7.310971 7.972705 + 33 H 5.353359 4.537277 4.636147 5.556582 6.298280 + 34 H 5.112051 4.420226 4.055980 4.504460 5.265162 + 35 H 5.921292 5.583486 4.896800 4.582495 5.095871 + 36 H 5.445954 5.710477 5.272816 4.532258 4.317916 + 37 C 4.049852 4.930018 5.120946 4.572884 3.709877 + 38 H 4.432097 4.972920 6.248174 7.009489 6.658601 + 39 H 4.180438 4.441274 5.796690 6.772133 6.594814 + 40 H 5.575078 5.742149 7.005863 8.009705 7.903961 + 41 H 3.615952 4.620124 4.783535 4.086037 2.986754 + 42 H 4.172717 5.187872 5.641954 5.297199 4.397898 + 43 H 5.096751 5.919329 5.959566 5.259169 4.422080 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.414962 0.000000 + 8 H 3.875764 2.465293 0.000000 + 9 C 3.813718 4.678897 2.731822 0.000000 + 10 H 4.055335 5.540878 3.760310 1.099397 0.000000 + 11 H 4.551041 4.807873 2.559529 1.100508 1.780623 + 12 H 4.341648 5.043663 3.058253 1.104390 1.774983 + 13 H 2.148685 4.970040 4.303384 2.738887 2.434117 + 14 H 1.092543 4.318075 4.967114 4.688932 4.744318 + 15 I 3.148496 3.291794 5.308937 6.506625 6.952295 + 16 Br 4.579874 5.589127 7.216595 7.831260 8.216087 + 17 Ni 2.796661 3.263287 4.850921 5.782000 6.330603 + 18 N 4.283757 2.831624 4.587178 6.262419 7.074134 + 19 C 5.357190 3.384355 5.434405 7.408039 8.255724 + 20 C 6.445888 3.926686 5.716800 7.946027 8.892648 + 21 C 6.607681 3.991217 5.211581 7.431714 8.442181 + 22 C 5.752727 3.564168 4.343456 6.282577 7.278532 + 23 C 4.527154 2.966824 4.007972 5.642100 6.538889 + 24 C 3.940107 3.486156 3.813084 4.722741 5.522753 + 25 C 4.737945 4.329407 3.855308 4.393207 5.218403 + 26 C 4.870224 5.308244 4.500778 4.151228 4.755131 + 27 C 4.270987 5.554937 5.030143 4.293215 4.652242 + 28 C 3.371773 4.886973 4.963431 4.625721 4.998710 + 29 N 3.171165 3.826977 4.375936 4.802719 5.394198 + 30 C 5.716070 4.172731 6.478962 8.349553 9.101456 + 31 H 7.348719 4.724609 6.613560 8.944858 9.895425 + 32 H 7.603195 4.814833 5.804255 8.104084 9.152612 + 33 H 6.241665 4.187273 4.360175 6.133166 7.153939 + 34 H 5.563984 4.556025 3.894365 4.770522 5.695652 + 35 H 5.765795 6.137657 4.981395 4.361520 4.911833 + 36 H 4.837779 6.522386 5.831301 4.615530 4.744604 + 37 C 3.423739 5.732934 6.027194 5.397648 5.517632 + 38 H 5.478574 4.631078 6.845664 8.409813 9.071712 + 39 H 5.444274 3.836758 6.273641 8.196512 8.915278 + 40 H 6.813411 5.079950 7.374236 9.360761 10.145395 + 41 H 2.690889 5.530439 5.778198 4.968990 4.960214 + 42 H 3.779906 5.859546 6.567158 6.284117 6.468717 + 43 H 4.351009 6.750690 6.817664 5.852757 5.843484 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773448 0.000000 + 13 H 3.667448 3.300488 0.000000 + 14 H 5.484104 5.205042 2.476242 0.000000 + 15 I 6.942870 7.054251 5.250124 3.176258 0.000000 + 16 Br 8.642625 7.884721 6.230903 4.237914 4.002473 + 17 Ni 6.467869 5.919711 4.679190 3.002354 2.688740 + 18 N 6.731902 6.231367 6.018025 4.824859 3.769006 + 19 C 7.768921 7.423923 7.219890 5.842312 4.078637 + 20 C 8.169870 7.878589 8.177524 7.053515 5.285194 + 21 C 7.593987 7.224157 8.068445 7.353420 6.061518 + 22 C 6.535105 5.974601 6.989063 6.549158 5.860593 + 23 C 6.078649 5.423149 5.882984 5.243567 4.787423 + 24 C 5.349108 4.362440 4.881421 4.646633 5.136705 + 25 C 4.972460 3.744123 5.133170 5.516958 6.381940 + 26 C 4.905987 3.332335 4.739385 5.530803 7.040375 + 27 C 5.246985 3.665969 4.052527 4.704217 6.632901 + 28 C 5.590908 4.294652 3.755260 3.666526 5.429410 + 29 N 5.611213 4.578620 4.203686 3.641663 4.578773 + 30 C 8.749795 8.485728 7.759343 5.971784 3.681690 + 31 H 9.116968 8.915822 9.157484 7.910910 5.822457 + 32 H 8.163368 7.849449 8.980624 8.390132 7.055477 + 33 H 6.329661 5.674407 7.186203 7.100645 6.750498 + 34 H 5.141168 4.071598 5.952444 6.424475 7.010122 + 35 H 5.021507 3.365731 5.334359 6.447009 8.062926 + 36 H 5.621514 3.955251 4.200317 5.131421 7.413447 + 37 C 6.435654 5.238880 3.742785 3.252930 5.430296 + 38 H 8.934191 8.526417 7.505827 5.560983 3.577174 + 39 H 8.530889 8.472661 7.553388 5.690798 2.978689 + 40 H 9.721594 9.463672 8.852148 7.058559 4.658229 + 41 H 6.005036 5.019332 2.892625 2.355119 4.984377 + 42 H 7.278900 6.173316 4.555059 3.460377 5.124493 + 43 H 6.931439 5.580632 4.230389 4.127875 6.500678 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.390666 0.000000 + 18 N 3.702720 2.055968 0.000000 + 19 C 4.247783 3.047272 1.341092 0.000000 + 20 C 5.569429 4.340819 2.378119 1.401518 0.000000 + 21 C 6.272697 4.806642 2.764962 2.411426 1.386675 + 22 C 5.866088 4.212382 2.389545 2.757542 2.393551 + 23 C 4.619540 2.865050 1.345322 2.333546 2.733917 + 24 C 4.590336 2.875133 2.399688 3.649480 4.209455 + 25 C 5.851671 4.216194 3.696308 4.847410 5.139884 + 26 C 6.221172 4.820921 4.791071 6.031979 6.458075 + 27 C 5.469910 4.372804 4.906002 6.219937 6.911350 + 28 C 4.112881 3.095618 3.989793 5.303980 6.208031 + 29 N 3.592951 2.101149 2.655165 3.978587 4.888522 + 30 C 3.883847 3.300223 2.438838 1.490994 2.517482 + 31 H 6.212612 5.199807 3.356394 2.155943 1.091144 + 32 H 7.330377 5.896387 3.857135 3.407499 2.158178 + 33 H 6.689623 5.013769 3.374180 3.845766 3.385320 + 34 H 6.714042 5.004840 4.095697 5.059946 5.054954 + 35 H 7.289357 5.905808 5.784691 6.981610 7.279605 + 36 H 6.099071 5.235814 5.952343 7.268877 7.991438 + 37 C 3.682737 3.358722 4.816570 6.049260 7.142783 + 38 H 2.879783 2.877903 2.610788 2.137732 3.350100 + 39 H 4.269237 3.431928 2.913145 2.141841 3.103865 + 40 H 4.656155 4.362537 3.321780 2.139521 2.635930 + 41 H 3.979256 3.408401 5.109748 6.330546 7.484994 + 42 H 2.697720 2.996605 4.541215 5.645074 6.822253 + 43 H 4.499368 4.439082 5.802113 7.036312 8.079424 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390483 0.000000 + 23 C 2.395619 1.394014 0.000000 + 24 C 3.774824 2.521038 1.482538 0.000000 + 25 C 4.372062 2.984703 2.524995 1.395015 0.000000 + 26 C 5.747585 4.364980 3.776017 2.393979 1.389710 + 27 C 6.447840 5.125190 4.207722 2.730880 2.393661 + 28 C 6.013948 4.828519 3.643476 2.328807 2.756645 + 29 N 4.773798 3.680855 2.390891 1.341533 2.389650 + 30 C 3.784273 4.247230 3.686403 4.819208 6.124213 + 31 H 2.161903 3.392627 3.824207 5.297285 6.217238 + 32 H 1.092256 2.158698 3.392573 4.672406 5.049979 + 33 H 2.156379 1.088947 2.165318 2.767158 2.681474 + 34 H 4.044271 2.695086 2.776151 2.167806 1.089077 + 35 H 6.429084 5.046520 4.675501 3.391606 2.158015 + 36 H 7.529545 6.201114 5.296193 3.821376 3.392821 + 37 C 7.168943 6.100544 4.810664 3.680606 4.247319 + 38 H 4.490057 4.714469 3.906667 4.780239 6.141017 + 39 H 4.331761 4.773470 4.169788 5.245458 6.556766 + 40 H 4.003026 4.745694 4.438893 5.673982 6.918431 + 41 H 7.573340 6.534305 5.206626 4.140875 4.747193 + 42 H 7.027019 6.109899 4.783897 3.910486 4.725659 + 43 H 8.025543 6.899823 5.682303 4.446071 4.761037 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.387363 0.000000 + 28 C 2.410831 1.400837 0.000000 + 29 N 2.764935 2.377487 1.339608 0.000000 + 30 C 7.194227 7.162885 6.055560 4.807845 0.000000 + 31 H 7.540879 7.990394 7.253958 5.931816 2.721194 + 32 H 6.423596 7.262414 6.957916 5.765389 4.672810 + 33 H 4.021104 5.025017 5.031271 4.078268 5.334555 + 34 H 2.156065 3.386362 3.845495 3.374163 6.458689 + 35 H 1.092304 2.158911 3.407024 3.857171 8.204252 + 36 H 2.162488 1.091225 2.156050 3.355859 8.149751 + 37 C 3.786004 2.519539 1.491096 2.433861 6.487475 + 38 H 7.057597 6.833657 5.623566 4.494864 1.101112 + 39 H 7.605697 7.539334 6.400536 5.173919 1.100397 + 40 H 8.041497 8.078423 7.010824 5.760907 1.097959 + 41 H 4.314900 3.096810 2.136218 2.899684 6.678196 + 42 H 4.498828 3.354790 2.139033 2.606876 5.890430 + 43 H 4.017174 2.645474 2.143867 3.323169 7.498910 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505303 0.000000 + 33 H 4.301991 2.492503 0.000000 + 34 H 6.083179 4.518780 2.029963 0.000000 + 35 H 8.347998 6.978008 4.497543 2.492046 0.000000 + 36 H 9.066837 8.328089 6.049316 4.303435 2.506001 + 37 C 8.124698 8.172181 6.425552 5.335893 4.675479 + 38 H 3.671051 5.445990 5.768878 6.633928 8.108706 + 39 H 3.244178 5.196000 5.849595 6.903656 8.621655 + 40 H 2.409378 4.713017 5.813136 7.154412 9.019946 + 41 H 8.452512 8.597758 6.900121 5.815766 5.179344 + 42 H 7.731287 8.062559 6.579461 5.786173 5.456358 + 43 H 9.070427 8.990487 7.113093 5.833886 4.728822 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.725744 0.000000 + 38 H 7.748978 5.848960 0.000000 + 39 H 8.512457 6.764663 1.769352 0.000000 + 40 H 9.073657 7.458336 1.801127 1.783866 0.000000 + 41 H 3.246236 1.100569 6.076924 6.777698 7.710033 + 42 H 3.675896 1.100649 5.125045 6.227736 6.809070 + 43 H 2.418130 1.097932 6.824076 7.825658 8.435961 + 41 42 43 + 41 H 0.000000 + 42 H 1.769280 0.000000 + 43 H 1.779412 1.804770 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.71D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.226025 -1.199781 -0.990960 + 2 6 0 0.906590 -0.472939 -1.988097 + 3 6 0 2.257942 -0.694406 -2.200195 + 4 6 0 2.968596 -1.672907 -1.482188 + 5 6 0 2.248169 -2.471870 -0.588012 + 6 6 0 0.889059 -2.269669 -0.361212 + 7 1 0 0.379547 0.293085 -2.559998 + 8 1 0 2.785251 -0.086750 -2.942078 + 9 6 0 4.446304 -1.841789 -1.667876 + 10 1 0 4.787385 -2.830132 -1.328000 + 11 1 0 4.741661 -1.722257 -2.721249 + 12 1 0 5.002351 -1.084775 -1.086998 + 13 1 0 2.761867 -3.277266 -0.054314 + 14 1 0 0.340645 -2.921081 0.323299 + 15 53 0 -2.037543 -1.508522 -1.237956 + 16 35 0 -1.946028 -0.099408 2.507149 + 17 28 0 -0.602652 -0.078248 0.529733 + 18 7 0 -0.470662 1.792281 -0.313301 + 19 6 0 -1.487198 2.510389 -0.812804 + 20 6 0 -1.236484 3.709338 -1.493919 + 21 6 0 0.066821 4.162311 -1.632043 + 22 6 0 1.099058 3.438328 -1.045717 + 23 6 0 0.790607 2.256396 -0.374024 + 24 6 0 1.803856 1.488673 0.388765 + 25 6 0 3.158586 1.821489 0.386982 + 26 6 0 4.018133 1.112129 1.217212 + 27 6 0 3.498983 0.117259 2.032990 + 28 6 0 2.131723 -0.182462 1.977209 + 29 7 0 1.325664 0.487645 1.143077 + 30 6 0 -2.880605 2.019969 -0.610393 + 31 1 0 -2.075207 4.275871 -1.901568 + 32 1 0 0.278964 5.090782 -2.166796 + 33 1 0 2.123397 3.805062 -1.090897 + 34 1 0 3.539767 2.620991 -0.246727 + 35 1 0 5.084504 1.347853 1.237592 + 36 1 0 4.139887 -0.439316 2.718728 + 37 6 0 1.538455 -1.243996 2.840080 + 38 1 0 -2.976069 1.542219 0.377073 + 39 1 0 -3.135418 1.257681 -1.361965 + 40 1 0 -3.596833 2.847581 -0.697515 + 41 1 0 1.437159 -2.181022 2.271773 + 42 1 0 0.527381 -0.953267 3.163553 + 43 1 0 2.176065 -1.441619 3.711776 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1829132 0.1418279 0.1331137 + Leave Link 202 at Thu Nov 9 17:48:18 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3693.2326262278 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0711637922 Hartrees. + Nuclear repulsion after empirical dispersion term = 3693.1614624356 Hartrees. + No density basis found on file 724. + Leave Link 301 at Thu Nov 9 17:48:18 2023, MaxMem= 4718592000 cpu: 0.7 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24480 LenP2D= 63959. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.36D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Thu Nov 9 17:48:18 2023, MaxMem= 4718592000 cpu: 22.3 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Nov 9 17:48:18 2023, MaxMem= 4718592000 cpu: 1.8 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 0.000647 -0.000068 -0.000109 Ang= 0.08 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9977 S= 0.6170 + Leave Link 401 at Thu Nov 9 17:48:19 2023, MaxMem= 4718592000 cpu: 11.6 elap: 0.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.23548173571 + DIIS: error= 1.84D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.23548173571 IErMin= 1 ErrMin= 1.84D-04 + ErrMax= 1.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 3.31D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.540 Goal= None Shift= 0.000 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=8.62D-06 MaxDP=1.19D-03 OVMax= 1.37D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 8.62D-06 CP: 1.00D+00 + E= -5223.23549632193 Delta-E= -0.000014586220 Rises=F Damp=F + DIIS: error= 1.42D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5223.23549632193 IErMin= 2 ErrMin= 1.42D-05 + ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-07 BMatP= 3.31D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.913D-01 0.109D+01 + Coeff: -0.913D-01 0.109D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.61D-06 MaxDP=1.38D-04 DE=-1.46D-05 OVMax= 2.20D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.26D-06 CP: 1.00D+00 1.12D+00 + E= -5223.23549653291 Delta-E= -0.000000210981 Rises=F Damp=F + DIIS: error= 4.64D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -5223.23549653291 IErMin= 3 ErrMin= 4.64D-06 + ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 3.94D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.521D-01 0.578D+00 0.474D+00 + Coeff: -0.521D-01 0.578D+00 0.474D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=5.33D-07 MaxDP=2.69D-05 DE=-2.11D-07 OVMax= 8.39D-05 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 4.32D-07 CP: 1.00D+00 1.13D+00 7.58D-01 + E= -5223.23549655325 Delta-E= -0.000000020338 Rises=F Damp=F + DIIS: error= 5.31D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5223.23549655325 IErMin= 3 ErrMin= 4.64D-06 + ErrMax= 5.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 1.95D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.248D-01 0.261D+00 0.401D+00 0.363D+00 + Coeff: -0.248D-01 0.261D+00 0.401D+00 0.363D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=3.70D-07 MaxDP=3.14D-05 DE=-2.03D-08 OVMax= 1.48D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.59D-07 CP: 1.00D+00 1.13D+00 7.78D-01 8.21D-01 + E= -5223.23549656242 Delta-E= -0.000000009164 Rises=F Damp=F + DIIS: error= 3.88D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5223.23549656242 IErMin= 5 ErrMin= 3.88D-06 + ErrMax= 3.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-08 BMatP= 1.37D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.206D-02 0.626D-02 0.166D+00 0.405D+00 0.424D+00 + Coeff: -0.206D-02 0.626D-02 0.166D+00 0.405D+00 0.424D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.83D-07 MaxDP=9.37D-06 DE=-9.16D-09 OVMax= 2.47D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.43D-07 CP: 1.00D+00 1.13D+00 8.47D-01 8.37D-01 7.94D-01 + E= -5223.23549657103 Delta-E= -0.000000008618 Rises=F Damp=F + DIIS: error= 8.19D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5223.23549657103 IErMin= 6 ErrMin= 8.19D-07 + ErrMax= 8.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-09 BMatP= 6.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.191D-02-0.311D-01 0.596D-01 0.261D+00 0.239D+00 0.469D+00 + Coeff: 0.191D-02-0.311D-01 0.596D-01 0.261D+00 0.239D+00 0.469D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=9.62D-08 MaxDP=4.63D-06 DE=-8.62D-09 OVMax= 2.70D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.93D-08 CP: 1.00D+00 1.13D+00 8.72D-01 8.89D-01 8.80D-01 + CP: 8.47D-01 + E= -5223.23549657217 Delta-E= -0.000000001135 Rises=F Damp=F + DIIS: error= 7.89D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5223.23549657217 IErMin= 7 ErrMin= 7.89D-07 + ErrMax= 7.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-09 BMatP= 4.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.140D-02-0.173D-01-0.620D-02 0.937D-01-0.314D-01 0.229D+00 + Coeff-Com: 0.731D+00 + Coeff: 0.140D-02-0.173D-01-0.620D-02 0.937D-01-0.314D-01 0.229D+00 + Coeff: 0.731D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=8.52D-08 MaxDP=4.96D-06 DE=-1.14D-09 OVMax= 3.04D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.11D-08 CP: 1.00D+00 1.13D+00 8.90D-01 9.34D-01 9.58D-01 + CP: 1.19D+00 1.47D+00 + E= -5223.23549657306 Delta-E= -0.000000000895 Rises=F Damp=F + DIIS: error= 4.77D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5223.23549657306 IErMin= 8 ErrMin= 4.77D-07 + ErrMax= 4.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 2.62D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.439D-03 0.125D-01-0.642D-01-0.114D+00-0.299D+00-0.230D+00 + Coeff-Com: 0.659D+00 0.104D+01 + Coeff: -0.439D-03 0.125D-01-0.642D-01-0.114D+00-0.299D+00-0.230D+00 + Coeff: 0.659D+00 0.104D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.49D-07 MaxDP=9.47D-06 DE=-8.95D-10 OVMax= 6.19D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 3.03D-08 CP: 1.00D+00 1.13D+00 9.24D-01 9.78D-01 1.15D+00 + CP: 1.74D+00 2.61D+00 1.29D+00 + E= -5223.23549657394 Delta-E= -0.000000000879 Rises=F Damp=F + DIIS: error= 2.52D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5223.23549657394 IErMin= 9 ErrMin= 2.52D-07 + ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-10 BMatP= 1.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.975D-03 0.163D-01-0.370D-01-0.913D-01-0.179D+00-0.245D+00 + Coeff-Com: 0.358D-01 0.634D+00 0.867D+00 + Coeff: -0.975D-03 0.163D-01-0.370D-01-0.913D-01-0.179D+00-0.245D+00 + Coeff: 0.358D-01 0.634D+00 0.867D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.03D-07 MaxDP=6.72D-06 DE=-8.79D-10 OVMax= 4.24D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 3.36D-08 CP: 1.00D+00 1.13D+00 9.41D-01 1.02D+00 1.29D+00 + CP: 2.11D+00 3.00D+00 1.94D+00 1.41D+00 + E= -5223.23549657435 Delta-E= -0.000000000402 Rises=F Damp=F + DIIS: error= 1.23D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5223.23549657435 IErMin=10 ErrMin= 1.23D-07 + ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-11 BMatP= 3.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.393D-03 0.536D-02-0.469D-02-0.162D-01-0.236D-01-0.770D-01 + Coeff-Com: -0.166D+00 0.760D-01 0.473D+00 0.733D+00 + Coeff: -0.393D-03 0.536D-02-0.469D-02-0.162D-01-0.236D-01-0.770D-01 + Coeff: -0.166D+00 0.760D-01 0.473D+00 0.733D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=4.41D-08 MaxDP=3.01D-06 DE=-4.02D-10 OVMax= 1.75D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.62D-08 CP: 1.00D+00 1.13D+00 9.48D-01 1.03D+00 1.33D+00 + CP: 2.25D+00 3.00D+00 2.21D+00 1.85D+00 1.73D+00 + E= -5223.23549657446 Delta-E= -0.000000000113 Rises=F Damp=F + DIIS: error= 9.74D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5223.23549657446 IErMin=11 ErrMin= 9.74D-08 + ErrMax= 9.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 6.81D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.176D-03-0.374D-02 0.131D-01 0.311D-01 0.596D-01 0.597D-01 + Coeff-Com: -0.970D-01-0.219D+00-0.110D+00 0.475D+00 0.790D+00 + Coeff: 0.176D-03-0.374D-02 0.131D-01 0.311D-01 0.596D-01 0.597D-01 + Coeff: -0.970D-01-0.219D+00-0.110D+00 0.475D+00 0.790D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=2.28D-08 MaxDP=2.14D-06 DE=-1.13D-10 OVMax= 9.42D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 7.45D-09 CP: 1.00D+00 1.13D+00 9.50D-01 1.03D+00 1.35D+00 + CP: 2.31D+00 3.00D+00 2.34D+00 2.19D+00 2.13D+00 + CP: 9.94D-01 + E= -5223.23549657448 Delta-E= -0.000000000022 Rises=F Damp=F + DIIS: error= 6.92D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5223.23549657448 IErMin=12 ErrMin= 6.92D-08 + ErrMax= 6.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-12 BMatP= 2.14D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.213D-03-0.345D-02 0.690D-02 0.191D-01 0.310D-01 0.498D-01 + Coeff-Com: 0.138D-01-0.112D+00-0.206D+00-0.648D-01 0.305D+00 0.961D+00 + Coeff: 0.213D-03-0.345D-02 0.690D-02 0.191D-01 0.310D-01 0.498D-01 + Coeff: 0.138D-01-0.112D+00-0.206D+00-0.648D-01 0.305D+00 0.961D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.57D-08 MaxDP=1.78D-06 DE=-2.18D-11 OVMax= 5.78D-06 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 5.32D-09 CP: 1.00D+00 1.13D+00 9.51D-01 1.03D+00 1.37D+00 + CP: 2.34D+00 3.00D+00 2.43D+00 2.43D+00 2.38D+00 + CP: 1.14D+00 1.82D+00 + E= -5223.23549657450 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 6.44D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5223.23549657450 IErMin=13 ErrMin= 6.44D-08 + ErrMax= 6.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-12 BMatP= 7.82D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.284D-04 0.985D-03-0.529D-02-0.101D-01-0.249D-01-0.194D-01 + Coeff-Com: 0.544D-01 0.934D-01 0.844D-02-0.320D+00-0.350D+00 0.334D+00 + Coeff-Com: 0.124D+01 + Coeff: -0.284D-04 0.985D-03-0.529D-02-0.101D-01-0.249D-01-0.194D-01 + Coeff: 0.544D-01 0.934D-01 0.844D-02-0.320D+00-0.350D+00 0.334D+00 + Coeff: 0.124D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.54D-08 MaxDP=2.00D-06 DE=-1.82D-11 OVMax= 4.87D-06 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 3.45D-09 CP: 1.00D+00 1.13D+00 9.52D-01 1.03D+00 1.37D+00 + CP: 2.37D+00 3.00D+00 2.51D+00 2.64D+00 2.59D+00 + CP: 1.28D+00 3.00D+00 1.74D+00 + E= -5223.23549657448 Delta-E= 0.000000000018 Rises=F Damp=F + DIIS: error= 4.28D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=13 EnMin= -5223.23549657450 IErMin=14 ErrMin= 4.28D-08 + ErrMax= 4.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-12 BMatP= 4.15D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.106D-03 0.205D-02-0.620D-02-0.141D-01-0.283D-01-0.331D-01 + Coeff-Com: 0.294D-01 0.105D+00 0.945D-01-0.183D+00-0.344D+00-0.197D+00 + Coeff-Com: 0.792D+00 0.783D+00 + Coeff: -0.106D-03 0.205D-02-0.620D-02-0.141D-01-0.283D-01-0.331D-01 + Coeff: 0.294D-01 0.105D+00 0.945D-01-0.183D+00-0.344D+00-0.197D+00 + Coeff: 0.792D+00 0.783D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=8.55D-09 MaxDP=1.24D-06 DE= 1.82D-11 OVMax= 2.67D-06 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 5.68D-09 CP: 1.00D+00 1.13D+00 9.53D-01 1.03D+00 1.38D+00 + CP: 2.37D+00 3.00D+00 2.53D+00 2.73D+00 2.69D+00 + CP: 1.37D+00 3.00D+00 2.40D+00 1.48D+00 + E= -5223.23549657451 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 3.95D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5223.23549657451 IErMin=15 ErrMin= 3.95D-08 + ErrMax= 3.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-13 BMatP= 2.13D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.337D-04 0.459D-03-0.308D-03-0.199D-02-0.575D-03-0.566D-02 + Coeff-Com: -0.139D-01 0.749D-03 0.410D-01 0.790D-01 0.173D-01-0.269D+00 + Coeff-Com: -0.242D+00 0.379D+00 0.102D+01 + Coeff: -0.337D-04 0.459D-03-0.308D-03-0.199D-02-0.575D-03-0.566D-02 + Coeff: -0.139D-01 0.749D-03 0.410D-01 0.790D-01 0.173D-01-0.269D+00 + Coeff: -0.242D+00 0.379D+00 0.102D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=5.99D-09 MaxDP=9.71D-07 DE=-2.91D-11 OVMax= 2.25D-06 + + SCF Done: E(UPBE1PBE) = -5223.23549657 A.U. after 15 cycles + NFock= 15 Conv=0.60D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.9982 S= 0.6172 + = 0.00000000000 + KE= 5.024859908045D+03 PE=-1.972799572094D+04 EE= 5.786738853884D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.9982, after 0.7555 + Leave Link 502 at Thu Nov 9 17:49:42 2023, MaxMem= 4718592000 cpu: 2961.6 elap: 82.8 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24480 LenP2D= 63959. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Thu Nov 9 17:49:43 2023, MaxMem= 4718592000 cpu: 33.8 elap: 1.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Nov 9 17:49:43 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Thu Nov 9 17:49:58 2023, MaxMem= 4718592000 cpu: 552.3 elap: 15.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 3.15571514D+00 1.89165506D+00-1.66371456D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000002287 -0.000001622 0.000000136 + 2 6 0.000001637 0.000000654 0.000000495 + 3 6 0.000000372 -0.000000005 0.000000425 + 4 6 -0.000000848 -0.000000934 -0.000000541 + 5 6 0.000000367 -0.000001188 0.000001900 + 6 6 0.000000970 0.000000140 0.000000025 + 7 1 -0.000000322 0.000000353 -0.000000178 + 8 1 0.000000025 0.000000004 -0.000000044 + 9 6 -0.000000043 -0.000000224 0.000000171 + 10 1 0.000000079 0.000000282 -0.000000532 + 11 1 -0.000000126 -0.000000058 -0.000000377 + 12 1 -0.000000114 0.000000347 -0.000000312 + 13 1 0.000000023 -0.000000100 0.000000086 + 14 1 -0.000000340 0.000000540 -0.000001013 + 15 53 -0.000001277 -0.000000885 0.000001764 + 16 35 0.000000887 0.000000223 -0.000000063 + 17 28 0.000000254 0.000000677 -0.000000922 + 18 7 -0.000000866 -0.000000237 -0.000000149 + 19 6 0.000000236 0.000000223 0.000000118 + 20 6 -0.000000183 0.000000102 -0.000000083 + 21 6 -0.000000363 -0.000000073 0.000000211 + 22 6 0.000000009 0.000000147 0.000000098 + 23 6 0.000000089 -0.000000374 0.000000248 + 24 6 0.000000318 0.000000184 -0.000000312 + 25 6 0.000000164 -0.000000148 0.000000177 + 26 6 0.000000018 -0.000000169 -0.000000464 + 27 6 -0.000000121 -0.000000703 0.000000836 + 28 6 0.000000127 -0.000000443 0.000000190 + 29 7 0.000001099 0.000002168 -0.000001650 + 30 6 0.000000263 0.000000683 0.000000097 + 31 1 -0.000000187 0.000000008 0.000000206 + 32 1 -0.000000187 -0.000000044 0.000000117 + 33 1 -0.000000061 0.000000035 -0.000000072 + 34 1 -0.000000058 0.000000030 -0.000000147 + 35 1 0.000000088 0.000000059 -0.000000261 + 36 1 0.000000272 0.000000020 -0.000000198 + 37 6 0.000000002 -0.000000166 -0.000000468 + 38 1 -0.000000200 0.000000173 0.000000335 + 39 1 -0.000000257 -0.000000254 0.000000289 + 40 1 -0.000000187 -0.000000329 0.000000798 + 41 1 -0.000000083 0.000000508 -0.000000920 + 42 1 0.000000376 -0.000000090 0.000000282 + 43 1 0.000000439 0.000000485 -0.000000295 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000002287 RMS 0.000000598 + Leave Link 716 at Thu Nov 9 17:49:58 2023, MaxMem= 4718592000 cpu: 0.6 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000003607 RMS 0.000000567 + Search for a saddle point. + Step number 9 out of a maximum of 258 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 7 8 9 + ITU= 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.00632 0.00019 0.00106 0.00116 0.00325 + Eigenvalues --- 0.00386 0.00798 0.00933 0.01150 0.01221 + Eigenvalues --- 0.01498 0.01538 0.01548 0.01635 0.01727 + Eigenvalues --- 0.01812 0.01862 0.01977 0.02055 0.02070 + Eigenvalues --- 0.02203 0.02266 0.02314 0.02335 0.02353 + Eigenvalues --- 0.02371 0.02423 0.02447 0.02522 0.02567 + Eigenvalues --- 0.02750 0.02887 0.02909 0.02966 0.03723 + Eigenvalues --- 0.04230 0.04472 0.05059 0.05244 0.05269 + Eigenvalues --- 0.05459 0.05560 0.05602 0.05655 0.05894 + Eigenvalues --- 0.07654 0.07758 0.10466 0.10654 0.10943 + Eigenvalues --- 0.11090 0.11344 0.11413 0.11530 0.11781 + Eigenvalues --- 0.11903 0.11920 0.12067 0.12240 0.12304 + Eigenvalues --- 0.12371 0.13093 0.13623 0.13793 0.14078 + Eigenvalues --- 0.14126 0.14237 0.14839 0.15290 0.16013 + Eigenvalues --- 0.17565 0.17675 0.19003 0.19251 0.19272 + Eigenvalues --- 0.19442 0.19746 0.20003 0.20257 0.21405 + Eigenvalues --- 0.24567 0.25174 0.29735 0.30452 0.31439 + Eigenvalues --- 0.32851 0.32957 0.33567 0.33824 0.33898 + Eigenvalues --- 0.34338 0.34425 0.34673 0.34895 0.35075 + Eigenvalues --- 0.35146 0.35305 0.35761 0.35857 0.36092 + Eigenvalues --- 0.36316 0.36515 0.36584 0.36623 0.36900 + Eigenvalues --- 0.36990 0.37147 0.37900 0.40415 0.41478 + Eigenvalues --- 0.42595 0.45443 0.46188 0.46789 0.46903 + Eigenvalues --- 0.47275 0.49148 0.50036 0.51622 0.52399 + Eigenvalues --- 0.52622 0.57286 0.57574 + Eigenvectors required to have negative eigenvalues: + R3 D5 D6 A27 D11 + 1 0.43765 0.30401 0.27378 0.24849 -0.24427 + R17 D12 D14 A33 D15 + 1 -0.24315 -0.22835 -0.18063 -0.17862 -0.17677 + RFO step: Lambda0=1.792996472D-10 Lambda= 0.00000000D+00. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00027354 RMS(Int)= 0.00000013 + Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 2.22D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66294 -0.00000 0.00000 0.00001 0.00001 2.66295 + R2 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65965 + R3 4.34229 -0.00000 0.00000 -0.00014 -0.00014 4.34215 + R4 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0.00000 -0.00009 -0.00009 -0.09592 + D89 -0.10779 -0.00000 0.00000 -0.00010 -0.00010 -0.10789 + D90 2.97519 -0.00000 0.00000 -0.00008 -0.00008 2.97511 + D91 3.05108 0.00000 0.00000 0.00001 0.00001 3.05110 + D92 -0.08715 0.00000 0.00000 0.00000 0.00000 -0.08715 + D93 -0.02841 -0.00000 0.00000 0.00000 0.00000 -0.02841 + D94 3.11654 -0.00000 0.00000 -0.00001 -0.00001 3.11653 + D95 0.32790 0.00000 0.00000 0.00008 0.00008 0.32799 + D96 -3.02189 0.00000 0.00000 -0.00001 -0.00001 -3.02190 + D97 -2.87166 0.00000 0.00000 0.00010 0.00010 -2.87157 + D98 0.06172 0.00000 0.00000 0.00001 0.00001 0.06173 + D99 -0.01919 -0.00000 0.00000 -0.00000 -0.00000 -0.01920 + D100 3.14010 0.00000 0.00000 -0.00001 -0.00001 3.14009 + D101 3.11906 -0.00000 0.00000 0.00001 0.00001 3.11907 + D102 -0.00483 0.00000 0.00000 0.00001 0.00001 -0.00483 + D103 0.03389 0.00000 0.00000 0.00000 0.00000 0.03389 + D104 -3.10968 0.00000 0.00000 0.00000 0.00000 -3.10967 + D105 -3.12546 -0.00000 0.00000 0.00000 0.00000 -3.12545 + D106 0.01417 0.00000 0.00000 0.00000 0.00000 0.01417 + D107 -0.00195 0.00000 0.00000 0.00001 0.00001 -0.00195 + D108 -3.14035 0.00000 0.00000 -0.00001 -0.00001 -3.14035 + D109 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 + D110 0.00318 0.00000 0.00000 -0.00001 -0.00001 0.00317 + D111 2.85280 -0.00000 0.00000 -0.00011 -0.00011 2.85268 + D112 -0.04592 -0.00000 0.00000 -0.00001 -0.00001 -0.04593 + D113 -0.29191 -0.00000 0.00000 -0.00010 -0.00010 -0.29201 + D114 3.09255 -0.00000 0.00000 0.00000 0.00000 3.09256 + D115 -1.71385 0.00000 0.00000 0.00045 0.00045 -1.71340 + D116 2.51208 0.00000 0.00000 0.00040 0.00040 2.51248 + D117 0.37286 0.00000 0.00000 0.00042 0.00042 0.37329 + D118 1.43089 0.00000 0.00000 0.00044 0.00044 1.43132 + D119 -0.62637 0.00000 0.00000 0.00039 0.00039 -0.62598 + D120 -2.76559 0.00000 0.00000 0.00041 0.00041 -2.76518 + Item Value Threshold Converged? + Maximum Force 0.000004 0.000450 YES + RMS Force 0.000001 0.000300 YES + Maximum Displacement 0.002216 0.001800 NO + RMS Displacement 0.000274 0.001200 YES + Predicted change in Energy=-2.241635D-09 + Optimization completed on the basis of negligible forces. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4092 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.4074 -DE/DX = 0.0 ! + ! R3 R(1,15) 2.2978 -DE/DX = 0.0 ! + ! R4 R(1,17) 2.0633 -DE/DX = 0.0 ! + ! R5 R(2,3) 1.3857 -DE/DX = 0.0 ! + ! R6 R(2,7) 1.0916 -DE/DX = 0.0 ! + ! R7 R(3,4) 1.4064 -DE/DX = 0.0 ! + ! R8 R(3,8) 1.0944 -DE/DX = 0.0 ! + ! R9 R(4,5) 1.3989 -DE/DX = 0.0 ! + ! R10 R(4,9) 1.4989 -DE/DX = 0.0 ! + ! R11 R(5,6) 1.3927 -DE/DX = 0.0 ! + ! R12 R(5,13) 1.0942 -DE/DX = 0.0 ! + ! R13 R(6,14) 1.0925 -DE/DX = 0.0 ! + ! R14 R(9,10) 1.0994 -DE/DX = 0.0 ! + ! R15 R(9,11) 1.1005 -DE/DX = 0.0 ! + ! R16 R(9,12) 1.1044 -DE/DX = 0.0 ! + ! R17 R(15,17) 2.6887 -DE/DX = 0.0 ! + ! R18 R(16,17) 2.3907 -DE/DX = 0.0 ! + ! R19 R(17,18) 2.056 -DE/DX = 0.0 ! + ! R20 R(17,29) 2.1011 -DE/DX = 0.0 ! + ! R21 R(18,19) 1.3411 -DE/DX = 0.0 ! + ! R22 R(18,23) 1.3453 -DE/DX = 0.0 ! + ! R23 R(19,20) 1.4015 -DE/DX = 0.0 ! + ! R24 R(19,30) 1.491 -DE/DX = 0.0 ! + ! R25 R(20,21) 1.3867 -DE/DX = 0.0 ! + ! R26 R(20,31) 1.0911 -DE/DX = 0.0 ! + ! R27 R(21,22) 1.3905 -DE/DX = 0.0 ! + ! R28 R(21,32) 1.0923 -DE/DX = 0.0 ! + ! R29 R(22,23) 1.394 -DE/DX = 0.0 ! + ! R30 R(22,33) 1.0889 -DE/DX = 0.0 ! + ! R31 R(23,24) 1.4825 -DE/DX = 0.0 ! + ! R32 R(24,25) 1.395 -DE/DX = 0.0 ! + ! R33 R(24,29) 1.3415 -DE/DX = 0.0 ! + ! R34 R(25,26) 1.3897 -DE/DX = 0.0 ! + ! R35 R(25,34) 1.0891 -DE/DX = 0.0 ! + ! R36 R(26,27) 1.3874 -DE/DX = 0.0 ! + ! R37 R(26,35) 1.0923 -DE/DX = 0.0 ! + ! R38 R(27,28) 1.4008 -DE/DX = 0.0 ! + ! R39 R(27,36) 1.0912 -DE/DX = 0.0 ! + ! R40 R(28,29) 1.3396 -DE/DX = 0.0 ! + ! R41 R(28,37) 1.4911 -DE/DX = 0.0 ! + ! R42 R(30,38) 1.1011 -DE/DX = 0.0 ! + ! R43 R(30,39) 1.1004 -DE/DX = 0.0 ! + ! R44 R(30,40) 1.098 -DE/DX = 0.0 ! + ! R45 R(37,41) 1.1006 -DE/DX = 0.0 ! + ! R46 R(37,42) 1.1006 -DE/DX = 0.0 ! + ! R47 R(37,43) 1.0979 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 118.7632 -DE/DX = 0.0 ! + ! A2 A(2,1,15) 117.9691 -DE/DX = 0.0 ! + ! A3 A(2,1,17) 115.7936 -DE/DX = 0.0 ! + ! A4 A(6,1,15) 114.2066 -DE/DX = 0.0 ! + ! A5 A(6,1,17) 105.8211 -DE/DX = 0.0 ! + ! A6 A(1,2,3) 119.792 -DE/DX = 0.0 ! + ! A7 A(1,2,7) 119.9663 -DE/DX = 0.0 ! + ! A8 A(3,2,7) 120.1854 -DE/DX = 0.0 ! + ! A9 A(2,3,4) 121.7233 -DE/DX = 0.0 ! + ! A10 A(2,3,8) 119.006 -DE/DX = 0.0 ! + ! A11 A(4,3,8) 119.2697 -DE/DX = 0.0 ! + ! A12 A(3,4,5) 117.6109 -DE/DX = 0.0 ! + ! A13 A(3,4,9) 120.884 -DE/DX = 0.0 ! + ! A14 A(5,4,9) 121.5041 -DE/DX = 0.0 ! + ! A15 A(4,5,6) 121.585 -DE/DX = 0.0 ! + ! A16 A(4,5,13) 119.3645 -DE/DX = 0.0 ! + ! A17 A(6,5,13) 119.0503 -DE/DX = 0.0 ! + ! A18 A(1,6,5) 119.8181 -DE/DX = 0.0 ! + ! A19 A(1,6,14) 119.8088 -DE/DX = 0.0 ! + ! A20 A(5,6,14) 120.3535 -DE/DX = 0.0 ! + ! A21 A(4,9,10) 111.645 -DE/DX = 0.0 ! + ! A22 A(4,9,11) 111.7732 -DE/DX = 0.0 ! + ! A23 A(4,9,12) 110.7313 -DE/DX = 0.0 ! + ! A24 A(10,9,11) 108.0765 -DE/DX = 0.0 ! + ! A25 A(10,9,12) 107.3022 -DE/DX = 0.0 ! + ! A26 A(11,9,12) 107.0895 -DE/DX = 0.0 ! + ! A27 A(1,17,16) 146.1509 -DE/DX = 0.0 ! + ! A28 A(1,17,18) 99.587 -DE/DX = 0.0 ! + ! A29 A(1,17,29) 89.5959 -DE/DX = 0.0 ! + ! A30 A(15,17,16) 103.8397 -DE/DX = 0.0 ! + ! A31 A(15,17,18) 104.3978 -DE/DX = 0.0 ! + ! A32 A(15,17,29) 145.5834 -DE/DX = 0.0 ! + ! A33 A(16,17,18) 112.5376 -DE/DX = 0.0 ! + ! A34 A(16,17,29) 106.0596 -DE/DX = 0.0 ! + ! A35 A(18,17,29) 79.3822 -DE/DX = 0.0 ! + ! A36 A(17,18,19) 126.2444 -DE/DX = 0.0 ! + ! A37 A(17,18,23) 113.1141 -DE/DX = 0.0 ! + ! A38 A(19,18,23) 120.6036 -DE/DX = 0.0 ! + ! A39 A(18,19,20) 120.2309 -DE/DX = 0.0 ! + ! A40 A(18,19,30) 118.7959 -DE/DX = 0.0 ! + ! A41 A(20,19,30) 120.9663 -DE/DX = 0.0 ! + ! A42 A(19,20,21) 119.7349 -DE/DX = 0.0 ! + ! A43 A(19,20,31) 119.224 -DE/DX = 0.0 ! + ! A44 A(21,20,31) 121.0396 -DE/DX = 0.0 ! + ! A45 A(20,21,22) 119.0545 -DE/DX = 0.0 ! + ! A46 A(20,21,32) 120.5967 -DE/DX = 0.0 ! + ! A47 A(22,21,32) 120.3217 -DE/DX = 0.0 ! + ! A48 A(21,22,23) 118.7099 -DE/DX = 0.0 ! + ! A49 A(21,22,33) 120.3624 -DE/DX = 0.0 ! + ! A50 A(23,22,33) 120.9088 -DE/DX = 0.0 ! + ! A51 A(18,23,22) 121.4458 -DE/DX = 0.0 ! + ! A52 A(18,23,24) 116.0326 -DE/DX = 0.0 ! + ! A53 A(22,23,24) 122.3947 -DE/DX = 0.0 ! + ! A54 A(23,24,25) 122.6507 -DE/DX = 0.0 ! + ! A55 A(23,24,29) 115.6001 -DE/DX = 0.0 ! + ! A56 A(25,24,29) 121.6614 -DE/DX = 0.0 ! + ! A57 A(24,25,26) 118.5618 -DE/DX = 0.0 ! + ! A58 A(24,25,34) 121.0497 -DE/DX = 0.0 ! + ! A59 A(26,25,34) 120.3883 -DE/DX = 0.0 ! + ! A60 A(25,26,27) 119.0694 -DE/DX = 0.0 ! + ! A61 A(25,26,35) 120.3191 -DE/DX = 0.0 ! + ! A62 A(27,26,35) 120.6037 -DE/DX = 0.0 ! + ! A63 A(26,27,28) 119.6859 -DE/DX = 0.0 ! + ! A64 A(26,27,36) 121.0298 -DE/DX = 0.0 ! + ! A65 A(28,27,36) 119.2842 -DE/DX = 0.0 ! + ! A66 A(27,28,29) 120.3351 -DE/DX = 0.0 ! + ! A67 A(27,28,37) 121.1723 -DE/DX = 0.0 ! + ! A68 A(29,28,37) 118.4923 -DE/DX = 0.0 ! + ! A69 A(17,29,24) 111.3438 -DE/DX = 0.0 ! + ! A70 A(17,29,28) 126.8167 -DE/DX = 0.0 ! + ! A71 A(24,29,28) 120.5899 -DE/DX = 0.0 ! + ! A72 A(19,30,38) 110.2111 -DE/DX = 0.0 ! + ! A73 A(19,30,39) 110.5818 -DE/DX = 0.0 ! + ! A74 A(19,30,40) 110.544 -DE/DX = 0.0 ! + ! A75 A(38,30,39) 106.9697 -DE/DX = 0.0 ! + ! A76 A(38,30,40) 109.9775 -DE/DX = 0.0 ! + ! A77 A(39,30,40) 108.4766 -DE/DX = 0.0 ! + ! A78 A(28,37,41) 110.1164 -DE/DX = 0.0 ! + ! A79 A(28,37,42) 110.3354 -DE/DX = 0.0 ! + ! A80 A(28,37,43) 110.8868 -DE/DX = 0.0 ! + ! A81 A(41,37,42) 106.9838 -DE/DX = 0.0 ! + ! A82 A(41,37,43) 108.0698 -DE/DX = 0.0 ! + ! A83 A(42,37,43) 110.3458 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) -8.9459 -DE/DX = 0.0 ! + ! D2 D(6,1,2,7) 173.7745 -DE/DX = 0.0 ! + ! D3 D(15,1,2,3) -154.139 -DE/DX = 0.0 ! + ! D4 D(15,1,2,7) 28.5814 -DE/DX = 0.0 ! + ! D5 D(17,1,2,3) 118.6946 -DE/DX = 0.0 ! + ! D6 D(17,1,2,7) -58.585 -DE/DX = 0.0 ! + ! D7 D(2,1,6,5) 9.1222 -DE/DX = 0.0 ! + ! D8 D(2,1,6,14) -172.4833 -DE/DX = 0.0 ! + ! D9 D(15,1,6,5) 155.5668 -DE/DX = 0.0 ! + ! D10 D(15,1,6,14) -26.0387 -DE/DX = 0.0 ! + ! D11 D(17,1,6,5) -123.0581 -DE/DX = 0.0 ! + ! D12 D(17,1,6,14) 55.3364 -DE/DX = 0.0 ! + ! D13 D(2,1,17,16) 175.3532 -DE/DX = 0.0 ! + ! D14 D(2,1,17,18) 13.6011 -DE/DX = 0.0 ! + ! D15 D(2,1,17,29) -65.5592 -DE/DX = 0.0 ! + ! D16 D(6,1,17,16) -50.8242 -DE/DX = 0.0 ! + ! D17 D(6,1,17,18) 147.4237 -DE/DX = 0.0 ! + ! D18 D(6,1,17,29) 68.2634 -DE/DX = 0.0 ! + ! D19 D(1,2,3,4) 2.7515 -DE/DX = 0.0 ! + ! D20 D(1,2,3,8) -176.8785 -DE/DX = 0.0 ! + ! D21 D(7,2,3,4) -179.975 -DE/DX = 0.0 ! + ! D22 D(7,2,3,8) 0.395 -DE/DX = 0.0 ! + ! D23 D(2,3,4,5) 3.2943 -DE/DX = 0.0 ! + ! D24 D(2,3,4,9) -176.3425 -DE/DX = 0.0 ! + ! D25 D(8,3,4,5) -177.0766 -DE/DX = 0.0 ! + ! D26 D(8,3,4,9) 3.2866 -DE/DX = 0.0 ! + ! D27 D(3,4,5,6) -3.1111 -DE/DX = 0.0 ! + ! D28 D(3,4,5,13) 176.7459 -DE/DX = 0.0 ! + ! D29 D(9,4,5,6) 176.5234 -DE/DX = 0.0 ! + ! D30 D(9,4,5,13) -3.6197 -DE/DX = 0.0 ! + ! D31 D(3,4,9,10) -160.238 -DE/DX = 0.0 ! + ! D32 D(3,4,9,11) -39.0413 -DE/DX = 0.0 ! + ! D33 D(3,4,9,12) 80.2684 -DE/DX = 0.0 ! + ! D34 D(5,4,9,10) 20.1395 -DE/DX = 0.0 ! + ! D35 D(5,4,9,11) 141.3362 -DE/DX = 0.0 ! + ! D36 D(5,4,9,12) -99.3542 -DE/DX = 0.0 ! + ! D37 D(4,5,6,1) -3.1063 -DE/DX = 0.0 ! + ! D38 D(4,5,6,14) 178.5081 -DE/DX = 0.0 ! + ! D39 D(13,5,6,1) 177.0363 -DE/DX = 0.0 ! + ! D40 D(13,5,6,14) -1.3493 -DE/DX = 0.0 ! + ! D41 D(1,17,18,19) 106.249 -DE/DX = 0.0 ! + ! D42 D(1,17,18,23) -71.5062 -DE/DX = 0.0 ! + ! D43 D(15,17,18,19) 49.0912 -DE/DX = 0.0 ! + ! D44 D(15,17,18,23) -128.6639 -DE/DX = 0.0 ! + ! D45 D(16,17,18,19) -62.8661 -DE/DX = 0.0 ! + ! D46 D(16,17,18,23) 119.3787 -DE/DX = 0.0 ! + ! D47 D(29,17,18,19) -165.9828 -DE/DX = 0.0 ! + ! D48 D(29,17,18,23) 16.262 -DE/DX = 0.0 ! + ! D49 D(1,17,29,24) 80.769 -DE/DX = 0.0 ! + ! D50 D(1,17,29,28) -86.3887 -DE/DX = 0.0 ! + ! D51 D(15,17,29,24) 80.9555 -DE/DX = 0.0 ! + ! D52 D(15,17,29,28) -86.2023 -DE/DX = 0.0 ! + ! D53 D(16,17,29,24) -129.6635 -DE/DX = 0.0 ! + ! D54 D(16,17,29,28) 63.1787 -DE/DX = 0.0 ! + ! D55 D(18,17,29,24) -19.0637 -DE/DX = 0.0 ! + ! D56 D(18,17,29,28) 173.7785 -DE/DX = 0.0 ! + ! D57 D(17,18,19,20) -172.84 -DE/DX = 0.0 ! + ! D58 D(17,18,19,30) 8.1082 -DE/DX = 0.0 ! + ! D59 D(23,18,19,20) 4.7612 -DE/DX = 0.0 ! + ! D60 D(23,18,19,30) -174.2906 -DE/DX = 0.0 ! + ! D61 D(17,18,23,22) 172.7477 -DE/DX = 0.0 ! + ! D62 D(17,18,23,24) -11.254 -DE/DX = 0.0 ! + ! D63 D(19,18,23,22) -5.1489 -DE/DX = 0.0 ! + ! D64 D(19,18,23,24) 170.8494 -DE/DX = 0.0 ! + ! D65 D(18,19,20,21) -0.9989 -DE/DX = 0.0 ! + ! D66 D(18,19,20,31) 179.4457 -DE/DX = 0.0 ! + ! D67 D(30,19,20,21) 178.0321 -DE/DX = 0.0 ! + ! D68 D(30,19,20,31) -1.5233 -DE/DX = 0.0 ! + ! D69 D(18,19,30,38) 35.7953 -DE/DX = 0.0 ! + ! D70 D(18,19,30,39) -82.2693 -DE/DX = 0.0 ! + ! D71 D(18,19,30,40) 157.5822 -DE/DX = 0.0 ! + ! D72 D(20,19,30,38) -143.2494 -DE/DX = 0.0 ! + ! D73 D(20,19,30,39) 98.686 -DE/DX = 0.0 ! + ! D74 D(20,19,30,40) -21.4624 -DE/DX = 0.0 ! + ! D75 D(19,20,21,22) -2.36 -DE/DX = 0.0 ! + ! D76 D(19,20,21,32) 179.5254 -DE/DX = 0.0 ! + ! D77 D(31,20,21,22) 177.1872 -DE/DX = 0.0 ! + ! D78 D(31,20,21,32) -0.9274 -DE/DX = 0.0 ! + ! D79 D(20,21,22,23) 2.0237 -DE/DX = 0.0 ! + ! D80 D(20,21,22,33) -176.4103 -DE/DX = 0.0 ! + ! D81 D(32,21,22,23) -179.8564 -DE/DX = 0.0 ! + ! D82 D(32,21,22,33) 1.7096 -DE/DX = 0.0 ! + ! D83 D(21,22,23,18) 1.685 -DE/DX = 0.0 ! + ! D84 D(21,22,23,24) -174.0561 -DE/DX = 0.0 ! + ! D85 D(33,22,23,18) -179.8898 -DE/DX = 0.0 ! + ! D86 D(33,22,23,24) 4.3691 -DE/DX = 0.0 ! + ! D87 D(18,23,24,25) 177.8672 -DE/DX = 0.0 ! + ! D88 D(18,23,24,29) -5.4908 -DE/DX = 0.0 ! + ! D89 D(22,23,24,25) -6.1761 -DE/DX = 0.0 ! + ! D90 D(22,23,24,29) 170.4659 -DE/DX = 0.0 ! + ! D91 D(23,24,25,26) 174.8142 -DE/DX = 0.0 ! + ! D92 D(23,24,25,34) -4.9934 -DE/DX = 0.0 ! + ! D93 D(29,24,25,26) -1.6277 -DE/DX = 0.0 ! + ! D94 D(29,24,25,34) 178.5648 -DE/DX = 0.0 ! + ! D95 D(23,24,29,17) 18.7875 -DE/DX = 0.0 ! + ! D96 D(23,24,29,28) -173.1418 -DE/DX = 0.0 ! + ! D97 D(25,24,29,17) -164.5342 -DE/DX = 0.0 ! + ! D98 D(25,24,29,28) 3.5365 -DE/DX = 0.0 ! + ! D99 D(24,25,26,27) -1.0997 -DE/DX = 0.0 ! + ! D100 D(24,25,26,35) 179.9143 -DE/DX = 0.0 ! + ! D101 D(34,25,26,27) 178.7091 -DE/DX = 0.0 ! + ! D102 D(34,25,26,35) -0.2768 -DE/DX = 0.0 ! + ! D103 D(25,26,27,28) 1.9416 -DE/DX = 0.0 ! + ! D104 D(25,26,27,36) -178.1714 -DE/DX = 0.0 ! + ! D105 D(35,26,27,28) -179.0755 -DE/DX = 0.0 ! + ! D106 D(35,26,27,36) 0.8116 -DE/DX = 0.0 ! + ! D107 D(26,27,28,29) -0.112 -DE/DX = 0.0 ! + ! D108 D(26,27,28,37) -179.9287 -DE/DX = 0.0 ! + ! D109 D(36,27,28,29) 179.999 -DE/DX = 0.0 ! + ! D110 D(36,27,28,37) 0.1822 -DE/DX = 0.0 ! + ! D111 D(27,28,29,17) 163.4532 -DE/DX = 0.0 ! + ! D112 D(27,28,29,24) -2.6313 -DE/DX = 0.0 ! + ! D113 D(37,28,29,17) -16.7252 -DE/DX = 0.0 ! + ! D114 D(37,28,29,24) 177.1903 -DE/DX = 0.0 ! + ! D115 D(27,28,37,41) -98.1962 -DE/DX = 0.0 ! + ! D116 D(27,28,37,42) 143.9315 -DE/DX = 0.0 ! + ! D117 D(27,28,37,43) 21.3634 -DE/DX = 0.0 ! + ! D118 D(29,28,37,41) 81.9837 -DE/DX = 0.0 ! + ! D119 D(29,28,37,42) -35.8885 -DE/DX = 0.0 ! + ! D120 D(29,28,37,43) -158.4566 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Largest change from initial coordinates is atom 31 0.581 Angstoms. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Nov 9 17:49:59 2023, MaxMem= 4718592000 cpu: 17.3 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.273333 -1.310919 0.891485 + 2 6 0 -0.993498 -0.687956 1.930247 + 3 6 0 -2.354084 -0.917208 2.058449 + 4 6 0 -3.037461 -1.806201 1.209501 + 5 6 0 -2.282421 -2.512270 0.267012 + 6 6 0 -0.913536 -2.300681 0.122479 + 7 1 0 -0.488213 0.007244 2.603316 + 8 1 0 -2.910477 -0.387014 2.837558 + 9 6 0 -4.522826 -1.979079 1.311614 + 10 1 0 -4.853801 -2.921973 0.853270 + 11 1 0 -4.863907 -1.969802 2.357891 + 12 1 0 -5.048541 -1.158784 0.791596 + 13 1 0 -2.776276 -3.250831 -0.371750 + 14 1 0 -0.338834 -2.880720 -0.603415 + 15 53 0 1.975390 -1.667039 1.202122 + 16 35 0 2.057387 0.134964 -2.370811 + 17 28 0 0.627876 -0.041738 -0.462786 + 18 7 0 0.468684 1.729253 0.569324 + 19 6 0 1.465924 2.379624 1.186622 + 20 6 0 1.191705 3.501406 1.980764 + 21 6 0 -0.113997 3.950120 2.109859 + 22 6 0 -1.123109 3.303342 1.405008 + 23 6 0 -0.791537 2.196891 0.624558 + 24 6 0 -1.774097 1.525286 -0.259433 + 25 6 0 -3.125777 1.869621 -0.280878 + 26 6 0 -3.951489 1.261701 -1.218923 + 27 6 0 -3.402045 0.354506 -2.113285 + 28 6 0 -2.040220 0.036800 -2.030571 + 29 7 0 -1.268326 0.605814 -1.095182 + 30 6 0 2.864286 1.899641 0.993575 + 31 1 0 2.014568 4.012679 2.482852 + 32 1 0 -0.344647 4.818234 2.731310 + 33 1 0 -2.146467 3.673437 1.444665 + 34 1 0 -3.530370 2.600640 0.417695 + 35 1 0 -5.014634 1.508970 -1.260253 + 36 1 0 -4.014915 -0.119148 -2.881929 + 37 6 0 -1.415003 -0.932390 -2.975633 + 38 1 0 3.000837 1.529184 -0.034318 + 39 1 0 3.081477 1.058898 1.669483 + 40 1 0 3.580369 2.705961 1.199942 + 41 1 0 -1.343993 -1.925739 -2.507161 + 42 1 0 -0.389053 -0.618954 -3.221830 + 43 1 0 -2.014425 -1.029330 -3.890374 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.409166 0.000000 + 3 C 2.417920 1.385708 0.000000 + 4 C 2.826101 2.438798 1.406423 0.000000 + 5 C 2.422735 2.784923 2.399709 1.398895 0.000000 + 6 C 1.407430 2.423902 2.781574 2.436634 1.392661 + 7 H 2.171197 1.091621 2.152432 3.424904 3.876268 + 8 H 3.405192 2.142099 1.094391 2.163513 3.393947 + 9 C 4.322169 3.808657 2.527603 1.498874 2.528814 + 10 H 4.855682 4.588317 3.423467 2.161235 2.668998 + 11 H 4.863933 4.099522 2.738034 2.163670 3.366024 + 12 H 4.778675 4.238111 2.987202 2.153656 3.123865 + 13 H 3.409361 3.878894 3.395572 2.157667 1.094249 + 14 H 2.168707 3.414124 3.873259 3.424011 2.161233 + 15 I 2.297840 3.209839 4.476593 5.014788 4.440473 + 16 Br 4.262090 5.337059 6.339281 6.522595 5.727119 + 17 Ni 2.063262 2.961935 4.001894 4.398247 3.886639 + 18 N 3.145954 3.135759 4.145994 5.020191 5.064631 + 19 C 4.090505 4.001472 5.120707 6.148344 6.231083 + 20 C 5.146974 4.725296 5.665934 6.830182 7.153377 + 21 C 5.402625 4.724143 5.358312 6.518629 7.061206 + 22 C 4.719876 4.027795 4.444696 5.459890 6.038243 + 23 C 3.555914 3.173004 3.767653 4.627211 4.952452 + 24 C 3.408954 3.209747 3.416832 3.853916 4.103340 + 25 C 4.430204 3.997110 3.719459 3.967454 4.495820 + 26 C 4.959943 4.740058 4.247412 4.018048 4.385960 + 27 C 4.646625 4.820578 4.485403 3.980261 3.890729 + 28 C 3.671055 4.160406 4.210549 3.858653 3.440248 + 29 N 2.934404 3.301908 3.666586 3.776138 3.550551 + 30 C 4.490297 4.738724 6.024946 6.972124 6.817730 + 31 H 6.008963 5.608012 6.600683 7.810492 8.120900 + 32 H 6.399732 5.601860 6.114399 7.310971 7.972705 + 33 H 5.353359 4.537277 4.636147 5.556582 6.298280 + 34 H 5.112051 4.420226 4.055980 4.504460 5.265162 + 35 H 5.921292 5.583486 4.896800 4.582495 5.095871 + 36 H 5.445954 5.710477 5.272816 4.532258 4.317916 + 37 C 4.049852 4.930018 5.120946 4.572884 3.709877 + 38 H 4.432097 4.972920 6.248174 7.009489 6.658601 + 39 H 4.180438 4.441274 5.796690 6.772133 6.594814 + 40 H 5.575078 5.742149 7.005863 8.009705 7.903961 + 41 H 3.615952 4.620124 4.783535 4.086037 2.986754 + 42 H 4.172717 5.187872 5.641954 5.297199 4.397898 + 43 H 5.096751 5.919329 5.959566 5.259169 4.422080 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.414962 0.000000 + 8 H 3.875764 2.465293 0.000000 + 9 C 3.813718 4.678897 2.731822 0.000000 + 10 H 4.055335 5.540878 3.760310 1.099397 0.000000 + 11 H 4.551041 4.807873 2.559529 1.100508 1.780623 + 12 H 4.341648 5.043663 3.058253 1.104390 1.774983 + 13 H 2.148685 4.970040 4.303384 2.738887 2.434117 + 14 H 1.092543 4.318075 4.967114 4.688932 4.744318 + 15 I 3.148496 3.291794 5.308937 6.506625 6.952295 + 16 Br 4.579874 5.589127 7.216595 7.831260 8.216087 + 17 Ni 2.796661 3.263287 4.850921 5.782000 6.330603 + 18 N 4.283757 2.831624 4.587178 6.262419 7.074134 + 19 C 5.357190 3.384355 5.434405 7.408039 8.255724 + 20 C 6.445888 3.926686 5.716800 7.946027 8.892648 + 21 C 6.607681 3.991217 5.211581 7.431714 8.442181 + 22 C 5.752727 3.564168 4.343456 6.282577 7.278532 + 23 C 4.527154 2.966824 4.007972 5.642100 6.538889 + 24 C 3.940107 3.486156 3.813084 4.722741 5.522753 + 25 C 4.737945 4.329407 3.855308 4.393207 5.218403 + 26 C 4.870224 5.308244 4.500778 4.151228 4.755131 + 27 C 4.270987 5.554937 5.030143 4.293215 4.652242 + 28 C 3.371773 4.886973 4.963431 4.625721 4.998710 + 29 N 3.171165 3.826977 4.375936 4.802719 5.394198 + 30 C 5.716070 4.172731 6.478962 8.349553 9.101456 + 31 H 7.348719 4.724609 6.613560 8.944858 9.895425 + 32 H 7.603195 4.814833 5.804255 8.104084 9.152612 + 33 H 6.241665 4.187273 4.360175 6.133166 7.153939 + 34 H 5.563984 4.556025 3.894365 4.770522 5.695652 + 35 H 5.765795 6.137657 4.981395 4.361520 4.911833 + 36 H 4.837779 6.522386 5.831301 4.615530 4.744604 + 37 C 3.423739 5.732934 6.027194 5.397648 5.517632 + 38 H 5.478574 4.631078 6.845664 8.409813 9.071712 + 39 H 5.444274 3.836758 6.273641 8.196512 8.915278 + 40 H 6.813411 5.079950 7.374236 9.360761 10.145395 + 41 H 2.690889 5.530439 5.778198 4.968990 4.960214 + 42 H 3.779906 5.859546 6.567158 6.284117 6.468717 + 43 H 4.351009 6.750690 6.817664 5.852757 5.843484 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773448 0.000000 + 13 H 3.667448 3.300488 0.000000 + 14 H 5.484104 5.205042 2.476242 0.000000 + 15 I 6.942870 7.054251 5.250124 3.176258 0.000000 + 16 Br 8.642625 7.884721 6.230903 4.237914 4.002473 + 17 Ni 6.467869 5.919711 4.679190 3.002354 2.688740 + 18 N 6.731902 6.231367 6.018025 4.824859 3.769006 + 19 C 7.768921 7.423923 7.219890 5.842312 4.078637 + 20 C 8.169870 7.878589 8.177524 7.053515 5.285194 + 21 C 7.593987 7.224157 8.068445 7.353420 6.061518 + 22 C 6.535105 5.974601 6.989063 6.549158 5.860593 + 23 C 6.078649 5.423149 5.882984 5.243567 4.787423 + 24 C 5.349108 4.362440 4.881421 4.646633 5.136705 + 25 C 4.972460 3.744123 5.133170 5.516958 6.381940 + 26 C 4.905987 3.332335 4.739385 5.530803 7.040375 + 27 C 5.246985 3.665969 4.052527 4.704217 6.632901 + 28 C 5.590908 4.294652 3.755260 3.666526 5.429410 + 29 N 5.611213 4.578620 4.203686 3.641663 4.578773 + 30 C 8.749795 8.485728 7.759343 5.971784 3.681690 + 31 H 9.116968 8.915822 9.157484 7.910910 5.822457 + 32 H 8.163368 7.849449 8.980624 8.390132 7.055477 + 33 H 6.329661 5.674407 7.186203 7.100645 6.750498 + 34 H 5.141168 4.071598 5.952444 6.424475 7.010122 + 35 H 5.021507 3.365731 5.334359 6.447009 8.062926 + 36 H 5.621514 3.955251 4.200317 5.131421 7.413447 + 37 C 6.435654 5.238880 3.742785 3.252930 5.430296 + 38 H 8.934191 8.526417 7.505827 5.560983 3.577174 + 39 H 8.530889 8.472661 7.553388 5.690798 2.978689 + 40 H 9.721594 9.463672 8.852148 7.058559 4.658229 + 41 H 6.005036 5.019332 2.892625 2.355119 4.984377 + 42 H 7.278900 6.173316 4.555059 3.460377 5.124493 + 43 H 6.931439 5.580632 4.230389 4.127875 6.500678 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.390666 0.000000 + 18 N 3.702720 2.055968 0.000000 + 19 C 4.247783 3.047272 1.341092 0.000000 + 20 C 5.569429 4.340819 2.378119 1.401518 0.000000 + 21 C 6.272697 4.806642 2.764962 2.411426 1.386675 + 22 C 5.866088 4.212382 2.389545 2.757542 2.393551 + 23 C 4.619540 2.865050 1.345322 2.333546 2.733917 + 24 C 4.590336 2.875133 2.399688 3.649480 4.209455 + 25 C 5.851671 4.216194 3.696308 4.847410 5.139884 + 26 C 6.221172 4.820921 4.791071 6.031979 6.458075 + 27 C 5.469910 4.372804 4.906002 6.219937 6.911350 + 28 C 4.112881 3.095618 3.989793 5.303980 6.208031 + 29 N 3.592951 2.101149 2.655165 3.978587 4.888522 + 30 C 3.883847 3.300223 2.438838 1.490994 2.517482 + 31 H 6.212612 5.199807 3.356394 2.155943 1.091144 + 32 H 7.330377 5.896387 3.857135 3.407499 2.158178 + 33 H 6.689623 5.013769 3.374180 3.845766 3.385320 + 34 H 6.714042 5.004840 4.095697 5.059946 5.054954 + 35 H 7.289357 5.905808 5.784691 6.981610 7.279605 + 36 H 6.099071 5.235814 5.952343 7.268877 7.991438 + 37 C 3.682737 3.358722 4.816570 6.049260 7.142783 + 38 H 2.879783 2.877903 2.610788 2.137732 3.350100 + 39 H 4.269237 3.431928 2.913145 2.141841 3.103865 + 40 H 4.656155 4.362537 3.321780 2.139521 2.635930 + 41 H 3.979256 3.408401 5.109748 6.330546 7.484994 + 42 H 2.697720 2.996605 4.541215 5.645074 6.822253 + 43 H 4.499368 4.439082 5.802113 7.036312 8.079424 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390483 0.000000 + 23 C 2.395619 1.394014 0.000000 + 24 C 3.774824 2.521038 1.482538 0.000000 + 25 C 4.372062 2.984703 2.524995 1.395015 0.000000 + 26 C 5.747585 4.364980 3.776017 2.393979 1.389710 + 27 C 6.447840 5.125190 4.207722 2.730880 2.393661 + 28 C 6.013948 4.828519 3.643476 2.328807 2.756645 + 29 N 4.773798 3.680855 2.390891 1.341533 2.389650 + 30 C 3.784273 4.247230 3.686403 4.819208 6.124213 + 31 H 2.161903 3.392627 3.824207 5.297285 6.217238 + 32 H 1.092256 2.158698 3.392573 4.672406 5.049979 + 33 H 2.156379 1.088947 2.165318 2.767158 2.681474 + 34 H 4.044271 2.695086 2.776151 2.167806 1.089077 + 35 H 6.429084 5.046520 4.675501 3.391606 2.158015 + 36 H 7.529545 6.201114 5.296193 3.821376 3.392821 + 37 C 7.168943 6.100544 4.810664 3.680606 4.247319 + 38 H 4.490057 4.714469 3.906667 4.780239 6.141017 + 39 H 4.331761 4.773470 4.169788 5.245458 6.556766 + 40 H 4.003026 4.745694 4.438893 5.673982 6.918431 + 41 H 7.573340 6.534305 5.206626 4.140875 4.747193 + 42 H 7.027019 6.109899 4.783897 3.910486 4.725659 + 43 H 8.025543 6.899823 5.682303 4.446071 4.761037 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.387363 0.000000 + 28 C 2.410831 1.400837 0.000000 + 29 N 2.764935 2.377487 1.339608 0.000000 + 30 C 7.194227 7.162885 6.055560 4.807845 0.000000 + 31 H 7.540879 7.990394 7.253958 5.931816 2.721194 + 32 H 6.423596 7.262414 6.957916 5.765389 4.672810 + 33 H 4.021104 5.025017 5.031271 4.078268 5.334555 + 34 H 2.156065 3.386362 3.845495 3.374163 6.458689 + 35 H 1.092304 2.158911 3.407024 3.857171 8.204252 + 36 H 2.162488 1.091225 2.156050 3.355859 8.149751 + 37 C 3.786004 2.519539 1.491096 2.433861 6.487475 + 38 H 7.057597 6.833657 5.623566 4.494864 1.101112 + 39 H 7.605697 7.539334 6.400536 5.173919 1.100397 + 40 H 8.041497 8.078423 7.010824 5.760907 1.097959 + 41 H 4.314900 3.096810 2.136218 2.899684 6.678196 + 42 H 4.498828 3.354790 2.139033 2.606876 5.890430 + 43 H 4.017174 2.645474 2.143867 3.323169 7.498910 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505303 0.000000 + 33 H 4.301991 2.492503 0.000000 + 34 H 6.083179 4.518780 2.029963 0.000000 + 35 H 8.347998 6.978008 4.497543 2.492046 0.000000 + 36 H 9.066837 8.328089 6.049316 4.303435 2.506001 + 37 C 8.124698 8.172181 6.425552 5.335893 4.675479 + 38 H 3.671051 5.445990 5.768878 6.633928 8.108706 + 39 H 3.244178 5.196000 5.849595 6.903656 8.621655 + 40 H 2.409378 4.713017 5.813136 7.154412 9.019946 + 41 H 8.452512 8.597758 6.900121 5.815766 5.179344 + 42 H 7.731287 8.062559 6.579461 5.786173 5.456358 + 43 H 9.070427 8.990487 7.113093 5.833886 4.728822 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.725744 0.000000 + 38 H 7.748978 5.848960 0.000000 + 39 H 8.512457 6.764663 1.769352 0.000000 + 40 H 9.073657 7.458336 1.801127 1.783866 0.000000 + 41 H 3.246236 1.100569 6.076924 6.777698 7.710033 + 42 H 3.675896 1.100649 5.125045 6.227736 6.809070 + 43 H 2.418130 1.097932 6.824076 7.825658 8.435961 + 41 42 43 + 41 H 0.000000 + 42 H 1.769280 0.000000 + 43 H 1.779412 1.804770 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 4.38D-15 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.226025 -1.199781 -0.990960 + 2 6 0 0.906590 -0.472939 -1.988097 + 3 6 0 2.257942 -0.694406 -2.200195 + 4 6 0 2.968596 -1.672907 -1.482188 + 5 6 0 2.248169 -2.471870 -0.588012 + 6 6 0 0.889059 -2.269669 -0.361212 + 7 1 0 0.379547 0.293085 -2.559998 + 8 1 0 2.785251 -0.086750 -2.942078 + 9 6 0 4.446304 -1.841789 -1.667876 + 10 1 0 4.787385 -2.830132 -1.328000 + 11 1 0 4.741661 -1.722257 -2.721249 + 12 1 0 5.002351 -1.084775 -1.086998 + 13 1 0 2.761867 -3.277266 -0.054314 + 14 1 0 0.340645 -2.921081 0.323299 + 15 53 0 -2.037543 -1.508522 -1.237956 + 16 35 0 -1.946028 -0.099408 2.507149 + 17 28 0 -0.602652 -0.078248 0.529733 + 18 7 0 -0.470662 1.792281 -0.313301 + 19 6 0 -1.487198 2.510389 -0.812804 + 20 6 0 -1.236484 3.709338 -1.493919 + 21 6 0 0.066821 4.162311 -1.632043 + 22 6 0 1.099058 3.438328 -1.045717 + 23 6 0 0.790607 2.256396 -0.374024 + 24 6 0 1.803856 1.488673 0.388765 + 25 6 0 3.158586 1.821489 0.386982 + 26 6 0 4.018133 1.112129 1.217212 + 27 6 0 3.498983 0.117259 2.032990 + 28 6 0 2.131723 -0.182462 1.977209 + 29 7 0 1.325664 0.487645 1.143077 + 30 6 0 -2.880605 2.019969 -0.610393 + 31 1 0 -2.075207 4.275871 -1.901568 + 32 1 0 0.278964 5.090782 -2.166796 + 33 1 0 2.123397 3.805062 -1.090897 + 34 1 0 3.539767 2.620991 -0.246727 + 35 1 0 5.084504 1.347853 1.237592 + 36 1 0 4.139887 -0.439316 2.718728 + 37 6 0 1.538455 -1.243996 2.840080 + 38 1 0 -2.976069 1.542219 0.377073 + 39 1 0 -3.135418 1.257681 -1.361965 + 40 1 0 -3.596833 2.847581 -0.697515 + 41 1 0 1.437159 -2.181022 2.271773 + 42 1 0 0.527381 -0.953267 3.163553 + 43 1 0 2.176065 -1.441619 3.711776 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1829132 0.1418279 0.1331137 + Leave Link 202 at Thu Nov 9 17:49:59 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -483.15498-300.14527 -62.55533 -56.32725 -56.32649 + Alpha occ. eigenvalues -- -56.32619 -35.89662 -31.28993 -31.28342 -31.27159 + Alpha occ. eigenvalues -- -14.44253 -14.43633 -10.31491 -10.31235 -10.31005 + Alpha occ. eigenvalues -- -10.30604 -10.28476 -10.28146 -10.27718 -10.27696 + Alpha occ. eigenvalues -- -10.27422 -10.27070 -10.26754 -10.24742 -10.24400 + Alpha occ. eigenvalues -- -10.24337 -10.24320 -10.24272 -10.24055 -10.23322 + Alpha occ. eigenvalues -- -10.23197 -8.67420 -6.88057 -6.47982 -6.47729 + Alpha occ. eigenvalues -- -6.47641 -4.89382 -4.88497 -4.88409 -4.09527 + Alpha occ. eigenvalues -- -2.68788 -2.67429 -2.64927 -2.56637 -2.56574 + Alpha occ. eigenvalues -- -2.56505 -2.56297 -2.56292 -1.92067 -1.91821 + Alpha occ. eigenvalues -- -1.91734 -1.90958 -1.90955 -1.02026 -0.99472 + Alpha occ. eigenvalues -- -0.88260 -0.85822 -0.85672 -0.84860 -0.81187 + Alpha occ. eigenvalues -- -0.79670 -0.76680 -0.74784 -0.72539 -0.71756 + Alpha occ. eigenvalues -- -0.70502 -0.68384 -0.67237 -0.66411 -0.65234 + Alpha occ. eigenvalues -- -0.63001 -0.62555 -0.59593 -0.57579 -0.55347 + Alpha occ. eigenvalues -- -0.54043 -0.52005 -0.51305 -0.50823 -0.48955 + Alpha occ. eigenvalues -- -0.48427 -0.47055 -0.46755 -0.46438 -0.46192 + Alpha occ. eigenvalues -- -0.45946 -0.44755 -0.43935 -0.43680 -0.42353 + Alpha occ. eigenvalues -- -0.41764 -0.41111 -0.40655 -0.40437 -0.40326 + Alpha occ. eigenvalues -- -0.40107 -0.39877 -0.39210 -0.38096 -0.36584 + Alpha occ. eigenvalues -- -0.35678 -0.35323 -0.34511 -0.33167 -0.32648 + Alpha occ. eigenvalues -- -0.32020 -0.31428 -0.30851 -0.29622 -0.28877 + Alpha occ. eigenvalues -- -0.28059 -0.27511 -0.26807 -0.25899 -0.24511 + Alpha occ. eigenvalues -- -0.22234 -0.21594 -0.20640 + Alpha virt. eigenvalues -- -0.08777 -0.05754 -0.05155 -0.04308 -0.01147 + Alpha virt. eigenvalues -- -0.00942 0.00128 0.04179 0.05992 0.06732 + Alpha virt. eigenvalues -- 0.07911 0.08211 0.08665 0.09431 0.09778 + Alpha virt. eigenvalues -- 0.10415 0.11422 0.11843 0.12227 0.12892 + Alpha virt. eigenvalues -- 0.13498 0.14251 0.14660 0.14814 0.15037 + Alpha virt. eigenvalues -- 0.16216 0.16559 0.17169 0.17305 0.17738 + Alpha virt. eigenvalues -- 0.18317 0.19153 0.19622 0.20613 0.20947 + Alpha virt. eigenvalues -- 0.21617 0.21843 0.22756 0.23092 0.23938 + Alpha virt. eigenvalues -- 0.24235 0.24836 0.25586 0.25923 0.26991 + Alpha virt. eigenvalues -- 0.27630 0.27902 0.28344 0.28586 0.28928 + Alpha virt. eigenvalues -- 0.29525 0.30030 0.30660 0.31400 0.32295 + Alpha virt. eigenvalues -- 0.32535 0.33013 0.33710 0.34292 0.35109 + Alpha virt. eigenvalues -- 0.35539 0.35727 0.36283 0.38106 0.38902 + Alpha virt. eigenvalues -- 0.39658 0.40146 0.40489 0.41667 0.42391 + Alpha virt. eigenvalues -- 0.42715 0.43532 0.44011 0.44382 0.44758 + Alpha virt. eigenvalues -- 0.45245 0.46187 0.46674 0.46997 0.47578 + Alpha virt. eigenvalues -- 0.47820 0.48359 0.48947 0.49211 0.49650 + Alpha virt. eigenvalues -- 0.50255 0.51085 0.51454 0.52363 0.53014 + Alpha virt. eigenvalues -- 0.53315 0.54571 0.55925 0.56017 0.56252 + Alpha virt. eigenvalues -- 0.57584 0.58127 0.58698 0.58850 0.59312 + Alpha virt. eigenvalues -- 0.60793 0.61555 0.61926 0.62383 0.63083 + Alpha virt. eigenvalues -- 0.63566 0.63778 0.64297 0.64592 0.65212 + Alpha virt. eigenvalues -- 0.65334 0.65988 0.66649 0.67158 0.67512 + Alpha virt. eigenvalues -- 0.67819 0.68194 0.68607 0.69149 0.69487 + Alpha virt. eigenvalues -- 0.70204 0.70565 0.71040 0.71319 0.71548 + Alpha virt. eigenvalues -- 0.72254 0.72573 0.73376 0.73803 0.74432 + Alpha virt. eigenvalues -- 0.74693 0.74941 0.75497 0.76250 0.76634 + Alpha virt. eigenvalues -- 0.77125 0.78003 0.78713 0.79149 0.79453 + Alpha virt. eigenvalues -- 0.79992 0.80783 0.81397 0.82336 0.83579 + Alpha virt. eigenvalues -- 0.83852 0.84719 0.86102 0.86677 0.88028 + Alpha virt. eigenvalues -- 0.88464 0.89314 0.90085 0.90797 0.91974 + Alpha virt. eigenvalues -- 0.92690 0.93554 0.94321 0.95066 0.96236 + Alpha virt. eigenvalues -- 0.97501 0.98136 0.99204 1.00997 1.01455 + Alpha virt. eigenvalues -- 1.03952 1.04878 1.05386 1.06767 1.07383 + Alpha virt. eigenvalues -- 1.09069 1.09926 1.10123 1.11163 1.12631 + Alpha virt. eigenvalues -- 1.14819 1.15943 1.16267 1.17668 1.17890 + Alpha virt. eigenvalues -- 1.19191 1.20496 1.21488 1.22184 1.22514 + Alpha virt. eigenvalues -- 1.23562 1.24204 1.24706 1.25102 1.25857 + Alpha virt. eigenvalues -- 1.26835 1.27692 1.28740 1.29023 1.30069 + Alpha virt. eigenvalues -- 1.30959 1.33155 1.34487 1.35600 1.36143 + Alpha virt. eigenvalues -- 1.38378 1.40287 1.40847 1.41600 1.41815 + Alpha virt. eigenvalues -- 1.43111 1.43945 1.45114 1.45835 1.46873 + Alpha virt. eigenvalues -- 1.47988 1.48596 1.49574 1.50693 1.51882 + Alpha virt. eigenvalues -- 1.52254 1.53484 1.53784 1.54847 1.55351 + Alpha virt. eigenvalues -- 1.56294 1.57035 1.57347 1.58535 1.59456 + Alpha virt. eigenvalues -- 1.60545 1.62152 1.63290 1.63657 1.63755 + Alpha virt. eigenvalues -- 1.64939 1.65199 1.66755 1.67516 1.67917 + Alpha virt. eigenvalues -- 1.68425 1.69519 1.70016 1.70318 1.70685 + Alpha virt. eigenvalues -- 1.71270 1.71937 1.72527 1.73009 1.73833 + Alpha virt. eigenvalues -- 1.73957 1.74737 1.75502 1.75671 1.76955 + Alpha virt. eigenvalues -- 1.77336 1.77741 1.78361 1.78726 1.79456 + Alpha virt. eigenvalues -- 1.79979 1.80344 1.80576 1.81121 1.81255 + Alpha virt. eigenvalues -- 1.81970 1.82641 1.83090 1.83718 1.84349 + Alpha virt. eigenvalues -- 1.85997 1.86172 1.86648 1.87181 1.88193 + Alpha virt. eigenvalues -- 1.88535 1.89776 1.90544 1.91618 1.92407 + Alpha virt. eigenvalues -- 1.93080 1.93478 1.94400 1.95666 1.96157 + Alpha virt. eigenvalues -- 1.97452 1.98051 1.99224 2.01384 2.01759 + Alpha virt. eigenvalues -- 2.02006 2.04052 2.04924 2.05378 2.06326 + Alpha virt. eigenvalues -- 2.07516 2.07938 2.08730 2.09395 2.09440 + Alpha virt. eigenvalues -- 2.11050 2.12539 2.15073 2.15819 2.16308 + Alpha virt. eigenvalues -- 2.17375 2.18775 2.19803 2.21866 2.23244 + Alpha virt. eigenvalues -- 2.23414 2.24674 2.25906 2.26658 2.27457 + Alpha virt. eigenvalues -- 2.29324 2.30191 2.30518 2.32585 2.33195 + Alpha virt. eigenvalues -- 2.34045 2.34549 2.35845 2.36134 2.38437 + Alpha virt. eigenvalues -- 2.39660 2.40246 2.40730 2.41249 2.42392 + Alpha virt. eigenvalues -- 2.42896 2.44008 2.45879 2.48581 2.49250 + Alpha virt. eigenvalues -- 2.50134 2.51420 2.52759 2.55388 2.56962 + Alpha virt. eigenvalues -- 2.57476 2.59637 2.61020 2.62489 2.62913 + Alpha virt. eigenvalues -- 2.64522 2.65331 2.67008 2.68403 2.68628 + Alpha virt. eigenvalues -- 2.70411 2.71349 2.72575 2.73718 2.74614 + Alpha virt. eigenvalues -- 2.74731 2.75265 2.76449 2.78694 2.82058 + Alpha virt. eigenvalues -- 2.82745 2.84832 2.85459 2.87885 2.89688 + Alpha virt. eigenvalues -- 2.91593 2.95023 2.95310 2.96143 2.97004 + Alpha virt. eigenvalues -- 2.97107 2.97742 2.99065 3.01527 3.02009 + Alpha virt. eigenvalues -- 3.07145 3.08085 3.09005 3.09987 3.11133 + Alpha virt. eigenvalues -- 3.11622 3.12353 3.13444 3.15797 3.17220 + Alpha virt. eigenvalues -- 3.19127 3.21788 3.23682 3.28616 3.31574 + Alpha virt. eigenvalues -- 3.47655 3.55955 3.56116 3.67890 3.92119 + Alpha virt. eigenvalues -- 4.14817 4.17818 4.21530 4.24460 4.26607 + Alpha virt. eigenvalues -- 4.37756 4.40411 4.45519 4.50860 4.54196 + Alpha virt. eigenvalues -- 4.73994 5.53802 5.54846 5.56186 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1.62265 1.63483 1.63742 + Beta virt. eigenvalues -- 1.63759 1.65002 1.65199 1.66777 1.67649 + Beta virt. eigenvalues -- 1.67872 1.68447 1.69549 1.70009 1.70357 + Beta virt. eigenvalues -- 1.70720 1.71215 1.71946 1.72576 1.72992 + Beta virt. eigenvalues -- 1.73865 1.73965 1.74796 1.75520 1.75683 + Beta virt. eigenvalues -- 1.76990 1.77321 1.77748 1.78368 1.78709 + Beta virt. eigenvalues -- 1.79423 1.79904 1.80334 1.80522 1.81094 + Beta virt. eigenvalues -- 1.81240 1.81940 1.82636 1.83117 1.83737 + Beta virt. eigenvalues -- 1.84348 1.85998 1.86171 1.86673 1.87228 + Beta virt. eigenvalues -- 1.88222 1.88565 1.89814 1.90590 1.91635 + Beta virt. eigenvalues -- 1.92401 1.93082 1.93477 1.94389 1.95669 + Beta virt. eigenvalues -- 1.96175 1.97510 1.97843 1.99241 2.01336 + Beta virt. eigenvalues -- 2.01840 2.02034 2.04064 2.04922 2.05409 + Beta virt. eigenvalues -- 2.06324 2.07511 2.07875 2.08746 2.09289 + Beta virt. eigenvalues -- 2.09462 2.11114 2.12549 2.15151 2.15790 + Beta virt. eigenvalues 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0.062120 + 6 C 0.030049 -0.101350 + 7 H 0.024152 0.003228 + 8 H 0.000976 -0.003226 + 9 C 0.009613 0.010792 + 10 H 0.042844 -0.000717 + 11 H 0.049417 -0.002238 + 12 H 0.051282 -0.006691 + 13 H 0.006872 -0.003231 + 14 H 0.053184 0.004866 + 15 I -0.113178 -0.138304 + 16 Br -0.566821 0.034015 + 17 Ni 0.349105 1.231909 + 18 N -0.253571 0.050456 + 19 C -0.034110 -0.007873 + 20 C -0.035085 0.006387 + 21 C 0.066450 -0.007456 + 22 C -0.069896 0.004616 + 23 C 0.131804 -0.004445 + 24 C 0.142750 -0.001805 + 25 C -0.066868 0.002713 + 26 C 0.063613 -0.004381 + 27 C -0.032464 0.004224 + 28 C -0.028939 -0.005544 + 29 N -0.227855 0.043212 + 30 C 0.040301 0.002355 + 31 H 0.031672 0.000516 + 32 H 0.037615 0.000317 + 33 H 0.023607 0.000387 + 34 H 0.020847 0.000385 + 35 H 0.034260 0.000151 + 36 H 0.026728 0.000506 + 37 C 0.047713 0.001059 + 38 H 0.112269 -0.000216 + 39 H 0.086709 -0.000565 + 40 H 0.042609 -0.000175 + 41 H 0.055866 -0.000615 + 42 H 0.114033 -0.000042 + 43 H 0.041216 -0.000180 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.192049 -0.032048 + 2 C 0.072864 -0.080063 + 3 C -0.033130 0.050035 + 4 C -0.105727 -0.113083 + 5 C -0.018728 0.058889 + 6 C 0.083234 -0.096484 + 9 C 0.153156 0.001145 + 15 I -0.113178 -0.138304 + 16 Br -0.566821 0.034015 + 17 Ni 0.349105 1.231909 + 18 N -0.253571 0.050456 + 19 C -0.034110 -0.007873 + 20 C -0.003413 0.006904 + 21 C 0.104064 -0.007139 + 22 C -0.046289 0.005003 + 23 C 0.131804 -0.004445 + 24 C 0.142750 -0.001805 + 25 C -0.046021 0.003098 + 26 C 0.097873 -0.004230 + 27 C -0.005736 0.004730 + 28 C -0.028939 -0.005544 + 29 N -0.227855 0.043212 + 30 C 0.281888 0.001400 + 37 C 0.258827 0.000222 + Electronic spatial extent (au): = 8879.0632 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 8.0210 Y= 4.8081 Z= -4.2287 Tot= 10.2634 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -165.3317 YY= -162.9396 ZZ= -191.5629 + XY= -3.8604 XZ= 15.9779 YZ= -14.4775 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 7.9464 YY= 10.3385 ZZ= -18.2849 + XY= -3.8604 XZ= 15.9779 YZ= -14.4775 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -93.5620 YYY= -8.0447 ZZZ= 7.2234 XYY= -47.8596 + XXY= 3.5927 XXZ= -5.3016 XZZ= -12.7628 YZZ= -16.5129 + YYZ= -18.7103 XYZ= -4.3638 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4960.0362 YYYY= -3504.4998 ZZZZ= -2896.6078 XXXY= 169.0976 + XXXZ= 122.4071 YYYX= 132.2614 YYYZ= -144.0544 ZZZX= 78.1844 + ZZZY= 14.9737 XXYY= -1407.7508 XXZZ= -1343.6816 YYZZ= -1081.3986 + XXYZ= -2.0661 YYXZ= 13.8699 ZZXY= 25.3269 + N-N= 3.693161462436D+03 E-N=-1.972799571713D+04 KE= 5.024859908045D+03 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) -0.08889 -99.92608 -35.65611 -33.33175 + 2 C(13) -0.01946 -21.87461 -7.80540 -7.29658 + 3 C(13) 0.00892 10.02811 3.57828 3.34502 + 4 C(13) -0.02089 -23.48169 -8.37885 -7.83265 + 5 C(13) 0.01224 13.76493 4.91167 4.59149 + 6 C(13) -0.01737 -19.52964 -6.96866 -6.51439 + 7 H(1) 0.00089 3.98127 1.42062 1.32801 + 8 H(1) -0.00091 -4.04854 -1.44462 -1.35045 + 9 C(13) 0.00505 5.67649 2.02551 1.89347 + 10 H(1) -0.00036 -1.60319 -0.57206 -0.53477 + 11 H(1) -0.00111 -4.96924 -1.77315 -1.65756 + 12 H(1) -0.00268 -11.96083 -4.26792 -3.98970 + 13 H(1) -0.00094 -4.21517 -1.50408 -1.40603 + 14 H(1) 0.00163 7.30225 2.60562 2.43577 + 15 I(127) -0.00002 -0.02109 -0.00753 -0.00703 + 16 Br(79) 0.02039 22.90964 8.17473 7.64183 + 17 Ni(61) 0.22073 -88.32156 -31.51533 -29.46090 + 18 N(14) 0.09810 31.69762 11.31050 10.57319 + 19 C(13) -0.00128 -1.43974 -0.51373 -0.48024 + 20 C(13) 0.00475 5.33448 1.90347 1.77939 + 21 C(13) -0.00105 -1.17840 -0.42048 -0.39307 + 22 C(13) 0.00200 2.24814 0.80219 0.74990 + 23 C(13) -0.00320 -3.59802 -1.28386 -1.20017 + 24 C(13) -0.00186 -2.08835 -0.74518 -0.69660 + 25 C(13) 0.00159 1.78619 0.63736 0.59581 + 26 C(13) -0.00050 -0.56416 -0.20131 -0.18818 + 27 C(13) 0.00392 4.40132 1.57050 1.46812 + 28 C(13) -0.00119 -1.34068 -0.47839 -0.44720 + 29 N(14) 0.09570 30.92067 11.03326 10.31403 + 30 C(13) 0.00138 1.55326 0.55424 0.51811 + 31 H(1) 0.00015 0.67611 0.24125 0.22553 + 32 H(1) 0.00010 0.43459 0.15507 0.14497 + 33 H(1) 0.00016 0.71797 0.25619 0.23949 + 34 H(1) 0.00017 0.77420 0.27625 0.25825 + 35 H(1) 0.00005 0.23038 0.08220 0.07685 + 36 H(1) 0.00015 0.67280 0.24007 0.22442 + 37 C(13) 0.00047 0.53258 0.19004 0.17765 + 38 H(1) -0.00007 -0.32662 -0.11655 -0.10895 + 39 H(1) -0.00026 -1.15202 -0.41107 -0.38427 + 40 H(1) -0.00006 -0.28331 -0.10109 -0.09450 + 41 H(1) -0.00020 -0.89649 -0.31989 -0.29904 + 42 H(1) 0.00000 0.00428 0.00153 0.00143 + 43 H(1) -0.00005 -0.20206 -0.07210 -0.06740 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.094528 0.041027 0.053501 + 2 Atom 0.042500 0.002608 -0.045108 + 3 Atom -0.024412 0.009245 0.015167 + 4 Atom 0.051010 -0.017743 -0.033267 + 5 Atom -0.023151 0.007668 0.015483 + 6 Atom 0.050486 -0.037487 -0.012998 + 7 Atom -0.001057 -0.005774 0.006831 + 8 Atom -0.001146 -0.000968 0.002114 + 9 Atom 0.000345 -0.000227 -0.000118 + 10 Atom -0.000171 -0.000030 0.000201 + 11 Atom -0.000311 0.000278 0.000033 + 12 Atom -0.000207 -0.000014 0.000221 + 13 Atom -0.001011 0.002037 -0.001025 + 14 Atom -0.001855 0.009274 -0.007419 + 15 Atom -0.059014 0.026518 0.032496 + 16 Atom -0.059554 0.149310 -0.089757 + 17 Atom -0.240232 0.842469 -0.602236 + 18 Atom -0.065669 0.067356 -0.001687 + 19 Atom 0.000800 0.004535 -0.005335 + 20 Atom -0.005035 0.004580 0.000455 + 21 Atom 0.001767 0.002652 -0.004420 + 22 Atom -0.002794 0.002861 -0.000067 + 23 Atom 0.006944 0.003381 -0.010325 + 24 Atom 0.010253 -0.003585 -0.006668 + 25 Atom 0.004366 -0.001597 -0.002770 + 26 Atom 0.005272 -0.002225 -0.003047 + 27 Atom 0.005797 -0.002803 -0.002994 + 28 Atom 0.012291 -0.006162 -0.006129 + 29 Atom 0.109074 -0.053138 -0.055936 + 30 Atom 0.005114 -0.000761 -0.004352 + 31 Atom -0.000819 0.001148 -0.000329 + 32 Atom -0.000364 0.000612 -0.000248 + 33 Atom 0.000187 0.000688 -0.000876 + 34 Atom 0.001659 -0.000496 -0.001164 + 35 Atom 0.001512 -0.000711 -0.000801 + 36 Atom 0.002054 -0.001147 -0.000907 + 37 Atom 0.001447 -0.003090 0.001643 + 38 Atom 0.008493 -0.001098 -0.007395 + 39 Atom 0.003036 -0.003624 0.000588 + 40 Atom 0.001179 0.000425 -0.001604 + 41 Atom 0.001356 0.001879 -0.003235 + 42 Atom -0.003474 -0.005180 0.008654 + 43 Atom 0.000615 -0.001360 0.000745 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.053295 0.060336 0.020634 + 2 Atom -0.007001 -0.013448 -0.050311 + 3 Atom 0.006690 0.001565 0.031014 + 4 Atom -0.018310 -0.020760 -0.080359 + 5 Atom 0.004802 0.010777 0.034449 + 6 Atom -0.019737 -0.013785 -0.062879 + 7 Atom 0.002806 -0.007825 0.002158 + 8 Atom 0.001171 -0.002614 0.000841 + 9 Atom -0.000534 -0.000744 -0.000470 + 10 Atom 0.000240 -0.000814 0.000382 + 11 Atom -0.000500 0.000223 0.000353 + 12 Atom -0.000849 -0.000899 -0.000049 + 13 Atom -0.003075 0.000939 0.001275 + 14 Atom -0.010490 0.001875 0.004903 + 15 Atom -0.006610 0.004256 0.015863 + 16 Atom 0.001131 -0.096176 -0.208130 + 17 Atom 0.700164 0.882493 -1.337605 + 18 Atom 0.025628 -0.018698 -0.080531 + 19 Atom -0.005845 0.006582 -0.015641 + 20 Atom -0.000368 0.000056 -0.002751 + 21 Atom 0.001385 0.000712 -0.006920 + 22 Atom 0.002801 -0.001868 -0.001718 + 23 Atom 0.008426 -0.003832 -0.012943 + 24 Atom 0.009878 -0.001335 -0.009048 + 25 Atom 0.003134 -0.000803 0.000259 + 26 Atom 0.001644 0.001107 -0.003209 + 27 Atom 0.000851 0.002149 0.000882 + 28 Atom -0.003145 0.009347 -0.007429 + 29 Atom 0.033637 0.009165 0.009881 + 30 Atom -0.005268 0.003950 -0.003512 + 31 Atom -0.001163 0.000762 -0.001733 + 32 Atom 0.000302 -0.000109 -0.001078 + 33 Atom 0.001931 -0.000938 -0.001251 + 34 Atom 0.001828 -0.000850 -0.000711 + 35 Atom 0.000353 0.000066 -0.000318 + 36 Atom -0.000521 0.001429 -0.000397 + 37 Atom -0.003124 0.005352 -0.006218 + 38 Atom -0.010275 0.001130 -0.001564 + 39 Atom -0.003216 0.005859 -0.002816 + 40 Atom -0.002969 0.001463 -0.001498 + 41 Atom -0.005457 0.003589 -0.004512 + 42 Atom -0.002194 0.007039 -0.005968 + 43 Atom -0.001316 0.002792 -0.001652 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.1276 -17.121 -6.109 -5.711 0.9250 -0.2582 -0.2788 + 1 C(13) Bbb 0.0259 3.473 1.239 1.158 0.0252 0.7737 -0.6331 + Bcc 0.1017 13.649 4.870 4.553 0.3792 0.5785 0.7222 + + Baa -0.0788 -10.576 -3.774 -3.528 0.1236 0.5293 0.8394 + 2 C(13) Bbb 0.0343 4.599 1.641 1.534 -0.1228 0.8475 -0.5164 + Bcc 0.0445 5.977 2.133 1.994 0.9847 0.0392 -0.1697 + + Baa -0.0268 -3.597 -1.283 -1.200 0.8934 -0.3765 0.2449 + 3 C(13) Bbb -0.0170 -2.285 -0.815 -0.762 0.4415 0.6354 -0.6335 + Bcc 0.0438 5.882 2.099 1.962 0.0829 0.6742 0.7339 + + Baa -0.1110 -14.891 -5.313 -4.967 0.1684 0.6624 0.7300 + 4 C(13) Bbb 0.0550 7.382 2.634 2.462 -0.4708 0.7047 -0.5308 + Bcc 0.0560 7.509 2.679 2.505 0.8660 0.2543 -0.4305 + + Baa -0.0277 -3.714 -1.325 -1.239 0.7812 0.3780 -0.4968 + 5 C(13) Bbb -0.0203 -2.730 -0.974 -0.911 -0.6043 0.6573 -0.4503 + Bcc 0.0480 6.444 2.300 2.150 0.1563 0.6520 0.7420 + + Baa -0.0933 -12.521 -4.468 -4.177 0.1646 0.7627 0.6254 + 6 C(13) Bbb 0.0386 5.179 1.848 1.728 -0.1159 -0.6147 0.7802 + Bcc 0.0547 7.342 2.620 2.449 0.9795 -0.2009 -0.0128 + + Baa -0.0093 -4.988 -1.780 -1.664 -0.5997 0.7023 -0.3837 + 7 H(1) Bbb -0.0023 -1.232 -0.440 -0.411 0.6078 0.7116 0.3524 + Bcc 0.0117 6.220 2.219 2.075 -0.5205 0.0219 0.8536 + + Baa -0.0034 -1.831 -0.653 -0.611 0.7497 -0.5032 0.4297 + 8 H(1) Bbb -0.0001 -0.075 -0.027 -0.025 0.4589 0.8633 0.2102 + Bcc 0.0036 1.905 0.680 0.636 -0.4767 0.0396 0.8782 + + Baa -0.0012 -0.158 -0.056 -0.053 0.5114 0.5933 0.6217 + 9 C(13) Bbb 0.0003 0.035 0.012 0.012 -0.1991 0.7856 -0.5859 + Bcc 0.0009 0.123 0.044 0.041 0.8360 -0.1759 -0.5199 + + Baa -0.0010 -0.538 -0.192 -0.179 0.6950 -0.4033 0.5952 + 10 H(1) Bbb 0.0001 0.070 0.025 0.023 0.4299 0.8967 0.1056 + Bcc 0.0009 0.468 0.167 0.156 -0.5763 0.1824 0.7966 + + Baa -0.0008 -0.412 -0.147 -0.137 0.7515 0.5016 -0.4284 + 11 H(1) Bbb 0.0001 0.070 0.025 0.023 0.5494 -0.1165 0.8274 + Bcc 0.0006 0.342 0.122 0.114 -0.3652 0.8572 0.3631 + + Baa -0.0013 -0.705 -0.251 -0.235 0.7419 0.4985 0.4484 + 12 H(1) Bbb 0.0001 0.076 0.027 0.025 -0.0985 0.7425 -0.6626 + Bcc 0.0012 0.629 0.224 0.210 0.6632 -0.4474 -0.5999 + + Baa -0.0037 -1.991 -0.710 -0.664 0.7237 0.4926 -0.4833 + 13 H(1) Bbb -0.0003 -0.152 -0.054 -0.051 0.4749 0.1528 0.8667 + Bcc 0.0040 2.144 0.765 0.715 -0.5008 0.8567 0.1234 + + Baa -0.0121 -6.466 -2.307 -2.157 -0.5758 -0.4403 0.6889 + 14 H(1) Bbb -0.0039 -2.094 -0.747 -0.698 0.6548 0.2563 0.7110 + Bcc 0.0160 8.560 3.055 2.855 -0.4896 0.8605 0.1407 + + Baa -0.0599 -6.434 -2.296 -2.146 0.9943 0.0873 -0.0608 + 15 I(127) Bbb 0.0142 1.526 0.545 0.509 -0.1060 0.7634 -0.6371 + Bcc 0.0457 4.908 1.751 1.637 -0.0092 0.6400 0.7683 + + Baa -0.2475 -33.202 -11.847 -11.075 0.4108 0.4225 0.8079 + 16 Br(79) Bbb -0.0298 -3.991 -1.424 -1.331 0.8992 -0.3341 -0.2825 + Bcc 0.2773 37.193 13.271 12.406 0.1505 0.8425 -0.5172 + + Baa -2.0800 99.343 35.448 33.137 -0.5200 0.4554 0.7227 + 17 Ni(61) Bbb 0.4247 -20.284 -7.238 -6.766 0.8483 0.1765 0.4992 + Bcc 1.6553 -79.060 -28.210 -26.371 0.0998 0.8726 -0.4781 + + Baa -0.0711 -2.740 -0.978 -0.914 0.9825 -0.0858 0.1653 + 18 N(14) Bbb -0.0546 -2.108 -0.752 -0.703 -0.0894 0.5617 0.8225 + Bcc 0.1257 4.848 1.730 1.617 0.1634 0.8229 -0.5442 + + Baa -0.0170 -2.284 -0.815 -0.762 -0.1180 0.5620 0.8187 + 19 C(13) Bbb -0.0029 -0.386 -0.138 -0.129 0.9033 0.4032 -0.1465 + Bcc 0.0199 2.670 0.953 0.891 -0.4124 0.7222 -0.5553 + + Baa -0.0050 -0.678 -0.242 -0.226 0.9991 0.0412 0.0104 + 20 C(13) Bbb -0.0009 -0.123 -0.044 -0.041 -0.0277 0.4459 0.8947 + Bcc 0.0060 0.801 0.286 0.267 -0.0322 0.8942 -0.4466 + + Baa -0.0088 -1.184 -0.422 -0.395 -0.1252 0.5234 0.8428 + 21 C(13) Bbb 0.0018 0.243 0.087 0.081 0.9798 -0.0682 0.1879 + Bcc 0.0070 0.941 0.336 0.314 0.1558 0.8494 -0.5043 + + Baa -0.0043 -0.573 -0.204 -0.191 0.9130 -0.2894 0.2875 + 22 C(13) Bbb -0.0008 -0.107 -0.038 -0.036 -0.1153 0.4930 0.8623 + Bcc 0.0051 0.680 0.243 0.227 0.3913 0.8205 -0.4168 + + Baa -0.0182 -2.438 -0.870 -0.813 -0.0477 0.5280 0.8479 + 23 C(13) Bbb -0.0003 -0.045 -0.016 -0.015 0.7805 -0.5101 0.3615 + Bcc 0.0185 2.483 0.886 0.828 0.6234 0.6790 -0.3877 + + Baa -0.0156 -2.092 -0.747 -0.698 -0.2327 0.7001 0.6751 + 24 C(13) Bbb -0.0012 -0.155 -0.055 -0.052 0.5147 -0.5003 0.6963 + Bcc 0.0167 2.247 0.802 0.750 0.8252 0.5095 -0.2439 + + Baa -0.0034 -0.461 -0.164 -0.154 -0.3363 0.6668 -0.6651 + 25 C(13) Bbb -0.0023 -0.312 -0.111 -0.104 -0.2087 0.6359 0.7430 + Bcc 0.0058 0.773 0.276 0.258 0.9183 0.3887 -0.0746 + + Baa -0.0062 -0.831 -0.297 -0.277 -0.1654 0.6607 0.7322 + 26 C(13) Bbb 0.0006 0.074 0.026 0.025 -0.0946 0.7284 -0.6786 + Bcc 0.0056 0.757 0.270 0.253 0.9817 0.1816 0.0580 + + Baa -0.0039 -0.527 -0.188 -0.176 -0.1348 -0.5464 0.8266 + 27 C(13) Bbb -0.0025 -0.333 -0.119 -0.111 -0.2185 0.8301 0.5131 + Bcc 0.0064 0.860 0.307 0.287 0.9665 0.1114 0.2313 + + Baa -0.0145 -1.940 -0.692 -0.647 -0.1958 0.6121 0.7661 + 28 C(13) Bbb -0.0032 -0.432 -0.154 -0.144 0.4456 0.7515 -0.4865 + Bcc 0.0177 2.371 0.846 0.791 0.8735 -0.2462 0.4199 + + Baa -0.0663 -2.556 -0.912 -0.853 -0.1141 0.7669 -0.6315 + 29 N(14) Bbb -0.0502 -1.936 -0.691 -0.646 -0.1734 0.6105 0.7728 + Bcc 0.1165 4.492 1.603 1.498 0.9782 0.1977 0.0633 + + Baa -0.0066 -0.881 -0.314 -0.294 -0.0981 0.4487 0.8883 + 30 C(13) Bbb -0.0035 -0.472 -0.168 -0.157 0.5945 0.7422 -0.3092 + Bcc 0.0101 1.353 0.483 0.451 0.7981 -0.4978 0.3396 + + Baa -0.0015 -0.787 -0.281 -0.262 0.0405 0.5634 0.8252 + 31 H(1) Bbb -0.0013 -0.720 -0.257 -0.240 0.9334 0.2734 -0.2324 + Bcc 0.0028 1.507 0.538 0.503 -0.3565 0.7797 -0.5148 + + Baa -0.0010 -0.528 -0.188 -0.176 -0.1344 0.5706 0.8102 + 32 H(1) Bbb -0.0004 -0.218 -0.078 -0.073 0.9755 -0.0675 0.2094 + Bcc 0.0014 0.746 0.266 0.249 0.1742 0.8185 -0.5475 + + Baa -0.0016 -0.863 -0.308 -0.288 -0.3756 0.6648 0.6457 + 33 H(1) Bbb -0.0014 -0.743 -0.265 -0.248 0.7020 -0.2508 0.6666 + Bcc 0.0030 1.607 0.573 0.536 0.6050 0.7037 -0.3725 + + Baa -0.0017 -0.902 -0.322 -0.301 -0.2595 0.7554 0.6016 + 34 H(1) Bbb -0.0013 -0.694 -0.248 -0.232 0.4866 -0.4358 0.7571 + Bcc 0.0030 1.596 0.569 0.532 0.8342 0.4893 -0.2545 + + Baa -0.0011 -0.591 -0.211 -0.197 -0.1098 0.6791 0.7258 + 35 H(1) Bbb -0.0005 -0.245 -0.087 -0.082 -0.1058 0.7181 -0.6879 + Bcc 0.0016 0.836 0.298 0.279 0.9883 0.1523 0.0071 + + Baa -0.0016 -0.840 -0.300 -0.280 -0.2671 0.4611 0.8462 + 36 H(1) Bbb -0.0012 -0.619 -0.221 -0.206 0.3093 0.8727 -0.3778 + Bcc 0.0027 1.459 0.520 0.487 0.9127 -0.1608 0.3757 + + Baa -0.0074 -0.995 -0.355 -0.332 -0.0774 0.8000 0.5950 + 37 C(13) Bbb -0.0029 -0.383 -0.137 -0.128 0.8150 0.3946 -0.4244 + Bcc 0.0103 1.378 0.492 0.460 0.5743 -0.4521 0.6825 + + Baa -0.0083 -4.429 -1.580 -1.477 0.3494 0.6457 0.6790 + 38 H(1) Bbb -0.0069 -3.670 -1.309 -1.224 -0.4162 -0.5423 0.7299 + Bcc 0.0152 8.099 2.890 2.701 0.8395 -0.5376 0.0793 + + Baa -0.0051 -2.705 -0.965 -0.902 0.1378 0.9362 0.3232 + 39 H(1) Bbb -0.0041 -2.214 -0.790 -0.738 -0.6650 -0.1544 0.7307 + Bcc 0.0092 4.919 1.755 1.641 0.7340 -0.3156 0.6013 + + Baa -0.0024 -1.289 -0.460 -0.430 0.1661 0.5902 0.7900 + 40 H(1) Bbb -0.0021 -1.116 -0.398 -0.372 0.6895 0.5032 -0.5209 + Bcc 0.0045 2.406 0.858 0.802 0.7050 -0.6312 0.3234 + + Baa -0.0059 -3.150 -1.124 -1.051 -0.1105 0.4393 0.8915 + 41 H(1) Bbb -0.0037 -1.996 -0.712 -0.666 0.7778 0.5966 -0.1976 + Bcc 0.0096 5.146 1.836 1.716 -0.6187 0.6716 -0.4077 + + Baa -0.0075 -4.022 -1.435 -1.342 -0.3305 0.8299 0.4495 + 42 H(1) Bbb -0.0064 -3.436 -1.226 -1.146 0.8600 0.4610 -0.2188 + Bcc 0.0140 7.459 2.661 2.488 0.3888 -0.3143 0.8661 + + Baa -0.0023 -1.243 -0.444 -0.415 -0.3103 0.6910 0.6529 + 43 H(1) Bbb -0.0019 -1.029 -0.367 -0.343 0.6974 0.6322 -0.3376 + Bcc 0.0043 2.272 0.811 0.758 0.6460 -0.3506 0.6780 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Nov 9 17:50:00 2023, MaxMem= 4718592000 cpu: 19.9 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l9999.exe) + Unable to Open any file for archive entry. + 1\1\GINC-JST250\FTS\UPBE1PBE\Gen\C19H19Br1I1N2Ni1(2)\GALLARAT\09-Nov-2 + 023\0\\#p pbe1pbe/gen opt=(ts,NoEigenTest,calcfc,AddRedun,nolinear,max + step=5) empiricaldispersion=gd3bj pseudo=read freq=noraman\\Cat1_TSOA_ + CfA\\0,2\C,-0.2733325089,-1.3109194849,0.8914850367\C,-0.9934975239,-0 + .6879559486,1.9302473186\C,-2.3540836873,-0.9172077602,2.0584488136\C, + -3.0374614575,-1.806200892,1.2095012846\C,-2.2824207625,-2.5122703173, + 0.2670121422\C,-0.9135362266,-2.3006807851,0.1224793258\H,-0.488213149 + 3,0.0072439795,2.6033162334\H,-2.9104768389,-0.3870136654,2.8375584521 + \C,-4.5228263132,-1.979078959,1.3116135753\H,-4.8538005878,-2.92197348 + 17,0.8532695442\H,-4.8639070617,-1.9698016851,2.3578907131\H,-5.048540 + 7029,-1.1587842819,0.791596203\H,-2.7762762647,-3.2508306918,-0.371749 + 8828\H,-0.3388337084,-2.880720444,-0.6034146483\I,1.9753900767,-1.6670 + 393952,1.2021224495\Br,2.0573874658,0.1349637279,-2.3708108739\Ni,0.62 + 78760336,-0.0417377509,-0.4627863761\N,0.4686835582,1.7292534775,0.569 + 3241352\C,1.4659243336,2.3796236962,1.1866222899\C,1.1917052686,3.5014 + 061133,1.9807639842\C,-0.1139967626,3.9501200597,2.1098590287\C,-1.123 + 1086386,3.3033417474,1.4050080768\C,-0.7915365032,2.196891168,0.624558 + 1096\C,-1.7740967336,1.5252863744,-0.2594332491\C,-3.1257771575,1.8696 + 205561,-0.2808779239\C,-3.9514893761,1.2617005862,-1.2189226425\C,-3.4 + 020448245,0.3545055356,-2.1132845576\C,-2.0402202532,0.0367995121,-2.0 + 305705472\N,-1.268325612,0.6058137436,-1.0951821325\C,2.8642855469,1.8 + 996413238,0.9935749742\H,2.0145676112,4.0126792359,2.4828516062\H,-0.3 + 446469677,4.8182340721,2.7313099986\H,-2.1464672869,3.6734374188,1.444 + 665443\H,-3.5303703897,2.6006397156,0.4176952378\H,-5.0146343329,1.508 + 9697142,-1.2602534008\H,-4.0149147998,-0.1191480486,-2.8819290746\C,-1 + .415003256,-0.9323896495,-2.9756332013\H,3.0008372067,1.5291843366,-0. + 0343175763\H,3.0814772581,1.0588978669,1.6694825857\H,3.580368614,2.70 + 59612653,1.1999424093\H,-1.3439931785,-1.9257391447,-2.5071607112\H,-0 + .3890530375,-0.6189536951,-3.2218296163\H,-2.0144250695,-1.0293301456, + -3.890373557\\Version=ES64L-G16RevC.01\State=2-A\HF=-5223.2354966\S2=0 + .998223\S2-1=0.\S2A=0.755493\RMSD=5.990e-09\RMSF=5.977e-07\Dipole=-3.2 + 161442,1.7347406,1.7181195\Quadrupole=4.8440299,5.1249027,-9.9689326,1 + .0250093,12.9379619,12.7125357\PG=C01 [X(C19H19Br1I1N2Ni1)]\\@ + The archive entry for this job was punched. + + + A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE + BENEFACTOR OF ALL MANKIND OF EVERY AGE. + -- JOSEPH PRIESTLEY, "EXPERIMENTS AND + OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 + Leave Link 9999 at Thu Nov 9 17:50:00 2023, MaxMem= 4718592000 cpu: 0.7 elap: 0.0 + Job cpu time: 1 days 0 hours 17 minutes 30.0 seconds. + Elapsed time: 0 days 0 hours 40 minutes 58.9 seconds. + File lengths (MBytes): RWF= 2783 Int= 0 D2E= 0 Chk= 33 Scr= 1 + Normal termination of Gaussian 16 at Thu Nov 9 17:50:00 2023. + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1.exe) + Link1: Proceeding to internal job step number 2. + -------------------------------------------------------------------- + #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UPBE1PBE/ChkBas Freq + -------------------------------------------------------------------- + 1/5=1,8=5,10=4,11=1,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,67=1,70=2,71=2,74=-13,82=7,116=2,124=41,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/5=1,8=5,10=4,11=1,30=1/3; + 99//99; + Leave Link 1 at Thu Nov 9 17:50:00 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l101.exe) + Structure from the checkpoint file: "Cat1_TSOA_CfA.chk" + ------------- + Cat1_TSOA_CfA + ------------- + Charge = 0 Multiplicity = 2 + Redundant internal coordinates found in file. (old form). + C,0,-0.2733325089,-1.3109194849,0.8914850367 + C,0,-0.9934975239,-0.6879559486,1.9302473186 + C,0,-2.3540836873,-0.9172077602,2.0584488136 + C,0,-3.0374614575,-1.806200892,1.2095012846 + C,0,-2.2824207625,-2.5122703173,0.2670121422 + C,0,-0.9135362266,-2.3006807851,0.1224793258 + H,0,-0.4882131493,0.0072439795,2.6033162334 + H,0,-2.9104768389,-0.3870136654,2.8375584521 + C,0,-4.5228263132,-1.979078959,1.3116135753 + H,0,-4.8538005878,-2.9219734817,0.8532695442 + H,0,-4.8639070617,-1.9698016851,2.3578907131 + H,0,-5.0485407029,-1.1587842819,0.791596203 + H,0,-2.7762762647,-3.2508306918,-0.3717498828 + H,0,-0.3388337084,-2.880720444,-0.6034146483 + I,0,1.9753900767,-1.6670393952,1.2021224495 + Br,0,2.0573874658,0.1349637279,-2.3708108739 + Ni,0,0.6278760336,-0.0417377509,-0.4627863761 + N,0,0.4686835582,1.7292534775,0.5693241352 + C,0,1.4659243336,2.3796236962,1.1866222899 + C,0,1.1917052686,3.5014061133,1.9807639842 + C,0,-0.1139967626,3.9501200597,2.1098590287 + C,0,-1.1231086386,3.3033417474,1.4050080768 + C,0,-0.7915365032,2.196891168,0.6245581096 + C,0,-1.7740967336,1.5252863744,-0.2594332491 + C,0,-3.1257771575,1.8696205561,-0.2808779239 + C,0,-3.9514893761,1.2617005862,-1.2189226425 + C,0,-3.4020448245,0.3545055356,-2.1132845576 + C,0,-2.0402202532,0.0367995121,-2.0305705472 + N,0,-1.268325612,0.6058137436,-1.0951821325 + C,0,2.8642855469,1.8996413238,0.9935749742 + H,0,2.0145676112,4.0126792359,2.4828516062 + H,0,-0.3446469677,4.8182340721,2.7313099986 + H,0,-2.1464672869,3.6734374188,1.444665443 + H,0,-3.5303703897,2.6006397156,0.4176952378 + H,0,-5.0146343329,1.5089697142,-1.2602534008 + H,0,-4.0149147998,-0.1191480486,-2.8819290746 + C,0,-1.415003256,-0.9323896495,-2.9756332013 + H,0,3.0008372067,1.5291843366,-0.0343175763 + H,0,3.0814772581,1.0588978669,1.6694825857 + H,0,3.580368614,2.7059612653,1.1999424093 + H,0,-1.3439931785,-1.9257391447,-2.5071607112 + H,0,-0.3890530375,-0.6189536951,-3.2218296163 + H,0,-2.0144250695,-1.0293301456,-3.890373557 + Recover connectivity data from disk. + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 + NAtoms= 43 NQM= 43 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 1 1 12 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 0 1 + AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 1 1 1 1 127 79 58 14 12 12 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 78.9183361 57.9353471 14.0030740 12.0000000 12.0000000 + NucSpn= 1 1 1 1 5 3 0 2 0 0 + AtZEff= 1.0000000 1.0000000 1.0000000 1.00000005830.0000000 24.5000000 25.4800000 4.5500000 3.6000000 3.6000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 -71.0000000 31.3000000 0.0000000 2.0440000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.8132800 2.1063990 0.0000000 0.4037610 0.0000000 0.0000000 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 53.0000000 35.0000000 28.0000000 7.0000000 6.0000000 6.0000000 + + Atom 21 22 23 24 25 26 27 28 29 30 + IAtWgt= 12 12 12 12 12 12 12 12 14 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 2 0 + AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 6.0000000 + + Atom 31 32 33 34 35 36 37 38 39 40 + IAtWgt= 1 1 1 1 1 1 12 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 0 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 + + Atom 41 42 43 + IAtWgt= 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Nov 9 17:50:01 2023, MaxMem= 4718592000 cpu: 7.0 elap: 0.3 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4092 calculate D2E/DX2 analytically ! + ! R2 R(1,6) 1.4074 calculate D2E/DX2 analytically ! + ! R3 R(1,15) 2.2978 calculate D2E/DX2 analytically ! + ! R4 R(1,17) 2.0633 calculate D2E/DX2 analytically ! + ! R5 R(2,3) 1.3857 calculate D2E/DX2 analytically ! + ! R6 R(2,7) 1.0916 calculate D2E/DX2 analytically ! + ! R7 R(3,4) 1.4064 calculate D2E/DX2 analytically ! + ! R8 R(3,8) 1.0944 calculate D2E/DX2 analytically ! + ! R9 R(4,5) 1.3989 calculate D2E/DX2 analytically ! + ! R10 R(4,9) 1.4989 calculate D2E/DX2 analytically ! + ! R11 R(5,6) 1.3927 calculate D2E/DX2 analytically ! + ! R12 R(5,13) 1.0942 calculate D2E/DX2 analytically ! + ! R13 R(6,14) 1.0925 calculate D2E/DX2 analytically ! + ! R14 R(9,10) 1.0994 calculate D2E/DX2 analytically ! + ! R15 R(9,11) 1.1005 calculate D2E/DX2 analytically ! + ! R16 R(9,12) 1.1044 calculate D2E/DX2 analytically ! + ! R17 R(15,17) 2.6887 calculate D2E/DX2 analytically ! + ! R18 R(16,17) 2.3907 calculate D2E/DX2 analytically ! + ! R19 R(17,18) 2.056 calculate D2E/DX2 analytically ! + ! R20 R(17,29) 2.1011 calculate D2E/DX2 analytically ! + ! R21 R(18,19) 1.3411 calculate D2E/DX2 analytically ! + ! R22 R(18,23) 1.3453 calculate D2E/DX2 analytically ! + ! R23 R(19,20) 1.4015 calculate D2E/DX2 analytically ! + ! R24 R(19,30) 1.491 calculate D2E/DX2 analytically ! + ! R25 R(20,21) 1.3867 calculate D2E/DX2 analytically ! + ! R26 R(20,31) 1.0911 calculate D2E/DX2 analytically ! + ! R27 R(21,22) 1.3905 calculate D2E/DX2 analytically ! + ! R28 R(21,32) 1.0923 calculate D2E/DX2 analytically ! + ! R29 R(22,23) 1.394 calculate D2E/DX2 analytically ! + ! R30 R(22,33) 1.0889 calculate D2E/DX2 analytically ! + ! R31 R(23,24) 1.4825 calculate D2E/DX2 analytically ! + ! R32 R(24,25) 1.395 calculate D2E/DX2 analytically ! + ! R33 R(24,29) 1.3415 calculate D2E/DX2 analytically ! + ! R34 R(25,26) 1.3897 calculate D2E/DX2 analytically ! + ! R35 R(25,34) 1.0891 calculate D2E/DX2 analytically ! + ! R36 R(26,27) 1.3874 calculate D2E/DX2 analytically ! + ! R37 R(26,35) 1.0923 calculate D2E/DX2 analytically ! + ! R38 R(27,28) 1.4008 calculate D2E/DX2 analytically ! + ! R39 R(27,36) 1.0912 calculate D2E/DX2 analytically ! + ! R40 R(28,29) 1.3396 calculate D2E/DX2 analytically ! + ! R41 R(28,37) 1.4911 calculate D2E/DX2 analytically ! + ! R42 R(30,38) 1.1011 calculate D2E/DX2 analytically ! + ! R43 R(30,39) 1.1004 calculate D2E/DX2 analytically ! + ! R44 R(30,40) 1.098 calculate D2E/DX2 analytically ! + ! R45 R(37,41) 1.1006 calculate D2E/DX2 analytically ! + ! R46 R(37,42) 1.1006 calculate D2E/DX2 analytically ! + ! R47 R(37,43) 1.0979 calculate D2E/DX2 analytically ! + ! A1 A(2,1,6) 118.7632 calculate D2E/DX2 analytically ! + ! A2 A(2,1,15) 117.9691 calculate D2E/DX2 analytically ! + ! A3 A(2,1,17) 115.7936 calculate D2E/DX2 analytically ! + ! A4 A(6,1,15) 114.2066 calculate D2E/DX2 analytically ! + ! A5 A(6,1,17) 105.8211 calculate D2E/DX2 analytically ! + ! A6 A(1,2,3) 119.792 calculate D2E/DX2 analytically ! + ! A7 A(1,2,7) 119.9663 calculate D2E/DX2 analytically ! + ! A8 A(3,2,7) 120.1854 calculate D2E/DX2 analytically ! + ! A9 A(2,3,4) 121.7233 calculate D2E/DX2 analytically ! + ! A10 A(2,3,8) 119.006 calculate D2E/DX2 analytically ! + ! A11 A(4,3,8) 119.2697 calculate D2E/DX2 analytically ! + ! A12 A(3,4,5) 117.6109 calculate D2E/DX2 analytically ! + ! A13 A(3,4,9) 120.884 calculate D2E/DX2 analytically ! + ! A14 A(5,4,9) 121.5041 calculate D2E/DX2 analytically ! + ! A15 A(4,5,6) 121.585 calculate D2E/DX2 analytically ! + ! A16 A(4,5,13) 119.3645 calculate D2E/DX2 analytically ! + ! A17 A(6,5,13) 119.0503 calculate D2E/DX2 analytically ! + ! A18 A(1,6,5) 119.8181 calculate D2E/DX2 analytically ! + ! A19 A(1,6,14) 119.8088 calculate D2E/DX2 analytically ! + ! A20 A(5,6,14) 120.3535 calculate D2E/DX2 analytically ! + ! A21 A(4,9,10) 111.645 calculate D2E/DX2 analytically ! + ! A22 A(4,9,11) 111.7732 calculate D2E/DX2 analytically ! + ! A23 A(4,9,12) 110.7313 calculate D2E/DX2 analytically ! + ! A24 A(10,9,11) 108.0765 calculate D2E/DX2 analytically ! + ! A25 A(10,9,12) 107.3022 calculate D2E/DX2 analytically ! + ! A26 A(11,9,12) 107.0895 calculate D2E/DX2 analytically ! + ! A27 A(1,17,16) 146.1509 calculate D2E/DX2 analytically ! + ! A28 A(1,17,18) 99.587 calculate D2E/DX2 analytically ! + ! A29 A(1,17,29) 89.5959 calculate D2E/DX2 analytically ! + ! A30 A(15,17,16) 103.8397 calculate D2E/DX2 analytically ! + ! A31 A(15,17,18) 104.3978 calculate D2E/DX2 analytically ! + ! A32 A(15,17,29) 145.5834 calculate D2E/DX2 analytically ! + ! A33 A(16,17,18) 112.5376 calculate D2E/DX2 analytically ! + ! A34 A(16,17,29) 106.0596 calculate D2E/DX2 analytically ! + ! A35 A(18,17,29) 79.3822 calculate D2E/DX2 analytically ! + ! A36 A(17,18,19) 126.2444 calculate D2E/DX2 analytically ! + ! A37 A(17,18,23) 113.1141 calculate D2E/DX2 analytically ! + ! A38 A(19,18,23) 120.6036 calculate D2E/DX2 analytically ! + ! A39 A(18,19,20) 120.2309 calculate D2E/DX2 analytically ! + ! A40 A(18,19,30) 118.7959 calculate D2E/DX2 analytically ! + ! A41 A(20,19,30) 120.9663 calculate D2E/DX2 analytically ! + ! A42 A(19,20,21) 119.7349 calculate D2E/DX2 analytically ! + ! A43 A(19,20,31) 119.224 calculate D2E/DX2 analytically ! + ! A44 A(21,20,31) 121.0396 calculate D2E/DX2 analytically ! + ! A45 A(20,21,22) 119.0545 calculate D2E/DX2 analytically ! + ! A46 A(20,21,32) 120.5967 calculate D2E/DX2 analytically ! + ! A47 A(22,21,32) 120.3217 calculate D2E/DX2 analytically ! + ! A48 A(21,22,23) 118.7099 calculate D2E/DX2 analytically ! + ! A49 A(21,22,33) 120.3624 calculate D2E/DX2 analytically ! + ! A50 A(23,22,33) 120.9088 calculate D2E/DX2 analytically ! + ! A51 A(18,23,22) 121.4458 calculate D2E/DX2 analytically ! + ! A52 A(18,23,24) 116.0326 calculate D2E/DX2 analytically ! + ! A53 A(22,23,24) 122.3947 calculate D2E/DX2 analytically ! + ! A54 A(23,24,25) 122.6507 calculate D2E/DX2 analytically ! + ! A55 A(23,24,29) 115.6001 calculate D2E/DX2 analytically ! + ! A56 A(25,24,29) 121.6614 calculate D2E/DX2 analytically ! + ! A57 A(24,25,26) 118.5618 calculate D2E/DX2 analytically ! + ! A58 A(24,25,34) 121.0497 calculate D2E/DX2 analytically ! + ! A59 A(26,25,34) 120.3883 calculate D2E/DX2 analytically ! + ! A60 A(25,26,27) 119.0694 calculate D2E/DX2 analytically ! + ! A61 A(25,26,35) 120.3191 calculate D2E/DX2 analytically ! + ! A62 A(27,26,35) 120.6037 calculate D2E/DX2 analytically ! + ! A63 A(26,27,28) 119.6859 calculate D2E/DX2 analytically ! + ! A64 A(26,27,36) 121.0298 calculate D2E/DX2 analytically ! + ! A65 A(28,27,36) 119.2842 calculate D2E/DX2 analytically ! + ! A66 A(27,28,29) 120.3351 calculate D2E/DX2 analytically ! + ! A67 A(27,28,37) 121.1723 calculate D2E/DX2 analytically ! + ! A68 A(29,28,37) 118.4923 calculate D2E/DX2 analytically ! + ! A69 A(17,29,24) 111.3438 calculate D2E/DX2 analytically ! + ! A70 A(17,29,28) 126.8167 calculate D2E/DX2 analytically ! + ! A71 A(24,29,28) 120.5899 calculate D2E/DX2 analytically ! + ! A72 A(19,30,38) 110.2111 calculate D2E/DX2 analytically ! + ! A73 A(19,30,39) 110.5818 calculate D2E/DX2 analytically ! + ! A74 A(19,30,40) 110.544 calculate D2E/DX2 analytically ! + ! A75 A(38,30,39) 106.9697 calculate D2E/DX2 analytically ! + ! A76 A(38,30,40) 109.9775 calculate D2E/DX2 analytically ! + ! A77 A(39,30,40) 108.4766 calculate D2E/DX2 analytically ! + ! A78 A(28,37,41) 110.1164 calculate D2E/DX2 analytically ! + ! A79 A(28,37,42) 110.3354 calculate D2E/DX2 analytically ! + ! A80 A(28,37,43) 110.8868 calculate D2E/DX2 analytically ! + ! A81 A(41,37,42) 106.9838 calculate D2E/DX2 analytically ! + ! A82 A(41,37,43) 108.0698 calculate D2E/DX2 analytically ! + ! A83 A(42,37,43) 110.3458 calculate D2E/DX2 analytically ! + ! D1 D(6,1,2,3) -8.9459 calculate D2E/DX2 analytically ! + ! D2 D(6,1,2,7) 173.7745 calculate D2E/DX2 analytically ! + ! D3 D(15,1,2,3) -154.139 calculate D2E/DX2 analytically ! + ! D4 D(15,1,2,7) 28.5814 calculate D2E/DX2 analytically ! + ! D5 D(17,1,2,3) 118.6946 calculate D2E/DX2 analytically ! + ! D6 D(17,1,2,7) -58.585 calculate D2E/DX2 analytically ! + ! D7 D(2,1,6,5) 9.1222 calculate D2E/DX2 analytically ! + ! D8 D(2,1,6,14) -172.4833 calculate D2E/DX2 analytically ! + ! D9 D(15,1,6,5) 155.5668 calculate D2E/DX2 analytically ! + ! D10 D(15,1,6,14) -26.0387 calculate D2E/DX2 analytically ! + ! D11 D(17,1,6,5) -123.0581 calculate D2E/DX2 analytically ! + ! D12 D(17,1,6,14) 55.3364 calculate D2E/DX2 analytically ! + ! D13 D(2,1,17,16) 175.3532 calculate D2E/DX2 analytically ! + ! D14 D(2,1,17,18) 13.6011 calculate D2E/DX2 analytically ! + ! D15 D(2,1,17,29) -65.5592 calculate D2E/DX2 analytically ! + ! D16 D(6,1,17,16) -50.8242 calculate D2E/DX2 analytically ! + ! D17 D(6,1,17,18) 147.4237 calculate D2E/DX2 analytically ! + ! D18 D(6,1,17,29) 68.2634 calculate D2E/DX2 analytically ! + ! D19 D(1,2,3,4) 2.7515 calculate D2E/DX2 analytically ! + ! D20 D(1,2,3,8) -176.8785 calculate D2E/DX2 analytically ! + ! D21 D(7,2,3,4) -179.975 calculate D2E/DX2 analytically ! + ! D22 D(7,2,3,8) 0.395 calculate D2E/DX2 analytically ! + ! D23 D(2,3,4,5) 3.2943 calculate D2E/DX2 analytically ! + ! D24 D(2,3,4,9) -176.3425 calculate D2E/DX2 analytically ! + ! D25 D(8,3,4,5) -177.0766 calculate D2E/DX2 analytically ! + ! D26 D(8,3,4,9) 3.2866 calculate D2E/DX2 analytically ! + ! D27 D(3,4,5,6) -3.1111 calculate D2E/DX2 analytically ! + ! D28 D(3,4,5,13) 176.7459 calculate D2E/DX2 analytically ! + ! D29 D(9,4,5,6) 176.5234 calculate D2E/DX2 analytically ! + ! D30 D(9,4,5,13) -3.6197 calculate D2E/DX2 analytically ! + ! D31 D(3,4,9,10) -160.238 calculate D2E/DX2 analytically ! + ! D32 D(3,4,9,11) -39.0413 calculate D2E/DX2 analytically ! + ! D33 D(3,4,9,12) 80.2684 calculate D2E/DX2 analytically ! + ! D34 D(5,4,9,10) 20.1395 calculate D2E/DX2 analytically ! + ! D35 D(5,4,9,11) 141.3362 calculate D2E/DX2 analytically ! + ! D36 D(5,4,9,12) -99.3542 calculate D2E/DX2 analytically ! + ! D37 D(4,5,6,1) -3.1063 calculate D2E/DX2 analytically ! + ! D38 D(4,5,6,14) 178.5081 calculate D2E/DX2 analytically ! + ! D39 D(13,5,6,1) 177.0363 calculate D2E/DX2 analytically ! + ! D40 D(13,5,6,14) -1.3493 calculate D2E/DX2 analytically ! + ! D41 D(1,17,18,19) 106.249 calculate D2E/DX2 analytically ! + ! D42 D(1,17,18,23) -71.5062 calculate D2E/DX2 analytically ! + ! D43 D(15,17,18,19) 49.0912 calculate D2E/DX2 analytically ! + ! D44 D(15,17,18,23) -128.6639 calculate D2E/DX2 analytically ! + ! D45 D(16,17,18,19) -62.8661 calculate D2E/DX2 analytically ! + ! D46 D(16,17,18,23) 119.3787 calculate D2E/DX2 analytically ! + ! D47 D(29,17,18,19) -165.9828 calculate D2E/DX2 analytically ! + ! D48 D(29,17,18,23) 16.262 calculate D2E/DX2 analytically ! + ! D49 D(1,17,29,24) 80.769 calculate D2E/DX2 analytically ! + ! D50 D(1,17,29,28) -86.3887 calculate D2E/DX2 analytically ! + ! D51 D(15,17,29,24) 80.9555 calculate D2E/DX2 analytically ! + ! D52 D(15,17,29,28) -86.2023 calculate D2E/DX2 analytically ! + ! D53 D(16,17,29,24) -129.6635 calculate D2E/DX2 analytically ! + ! D54 D(16,17,29,28) 63.1787 calculate D2E/DX2 analytically ! + ! D55 D(18,17,29,24) -19.0637 calculate D2E/DX2 analytically ! + ! D56 D(18,17,29,28) 173.7785 calculate D2E/DX2 analytically ! + ! D57 D(17,18,19,20) -172.84 calculate D2E/DX2 analytically ! + ! D58 D(17,18,19,30) 8.1082 calculate D2E/DX2 analytically ! + ! D59 D(23,18,19,20) 4.7612 calculate D2E/DX2 analytically ! + ! D60 D(23,18,19,30) -174.2906 calculate D2E/DX2 analytically ! + ! D61 D(17,18,23,22) 172.7477 calculate D2E/DX2 analytically ! + ! D62 D(17,18,23,24) -11.254 calculate D2E/DX2 analytically ! + ! D63 D(19,18,23,22) -5.1489 calculate D2E/DX2 analytically ! + ! D64 D(19,18,23,24) 170.8494 calculate D2E/DX2 analytically ! + ! D65 D(18,19,20,21) -0.9989 calculate D2E/DX2 analytically ! + ! D66 D(18,19,20,31) 179.4457 calculate D2E/DX2 analytically ! + ! D67 D(30,19,20,21) 178.0321 calculate D2E/DX2 analytically ! + ! D68 D(30,19,20,31) -1.5233 calculate D2E/DX2 analytically ! + ! D69 D(18,19,30,38) 35.7953 calculate D2E/DX2 analytically ! + ! D70 D(18,19,30,39) -82.2693 calculate D2E/DX2 analytically ! + ! D71 D(18,19,30,40) 157.5822 calculate D2E/DX2 analytically ! + ! D72 D(20,19,30,38) -143.2494 calculate D2E/DX2 analytically ! + ! D73 D(20,19,30,39) 98.686 calculate D2E/DX2 analytically ! + ! D74 D(20,19,30,40) -21.4624 calculate D2E/DX2 analytically ! + ! D75 D(19,20,21,22) -2.36 calculate D2E/DX2 analytically ! + ! D76 D(19,20,21,32) 179.5254 calculate D2E/DX2 analytically ! + ! D77 D(31,20,21,22) 177.1872 calculate D2E/DX2 analytically ! + ! D78 D(31,20,21,32) -0.9274 calculate D2E/DX2 analytically ! + ! D79 D(20,21,22,23) 2.0237 calculate D2E/DX2 analytically ! + ! D80 D(20,21,22,33) -176.4103 calculate D2E/DX2 analytically ! + ! D81 D(32,21,22,23) -179.8564 calculate D2E/DX2 analytically ! + ! D82 D(32,21,22,33) 1.7096 calculate D2E/DX2 analytically ! + ! D83 D(21,22,23,18) 1.685 calculate D2E/DX2 analytically ! + ! D84 D(21,22,23,24) -174.0561 calculate D2E/DX2 analytically ! + ! D85 D(33,22,23,18) -179.8898 calculate D2E/DX2 analytically ! + ! D86 D(33,22,23,24) 4.3691 calculate D2E/DX2 analytically ! + ! D87 D(18,23,24,25) 177.8672 calculate D2E/DX2 analytically ! + ! D88 D(18,23,24,29) -5.4908 calculate D2E/DX2 analytically ! + ! D89 D(22,23,24,25) -6.1761 calculate D2E/DX2 analytically ! + ! D90 D(22,23,24,29) 170.4659 calculate D2E/DX2 analytically ! + ! D91 D(23,24,25,26) 174.8142 calculate D2E/DX2 analytically ! + ! D92 D(23,24,25,34) -4.9934 calculate D2E/DX2 analytically ! + ! D93 D(29,24,25,26) -1.6277 calculate D2E/DX2 analytically ! + ! D94 D(29,24,25,34) 178.5648 calculate D2E/DX2 analytically ! + ! D95 D(23,24,29,17) 18.7875 calculate D2E/DX2 analytically ! + ! D96 D(23,24,29,28) -173.1418 calculate D2E/DX2 analytically ! + ! D97 D(25,24,29,17) -164.5342 calculate D2E/DX2 analytically ! + ! D98 D(25,24,29,28) 3.5365 calculate D2E/DX2 analytically ! + ! D99 D(24,25,26,27) -1.0997 calculate D2E/DX2 analytically ! + ! D100 D(24,25,26,35) 179.9143 calculate D2E/DX2 analytically ! + ! D101 D(34,25,26,27) 178.7091 calculate D2E/DX2 analytically ! + ! D102 D(34,25,26,35) -0.2768 calculate D2E/DX2 analytically ! + ! D103 D(25,26,27,28) 1.9416 calculate D2E/DX2 analytically ! + ! D104 D(25,26,27,36) -178.1714 calculate D2E/DX2 analytically ! + ! D105 D(35,26,27,28) -179.0755 calculate D2E/DX2 analytically ! + ! D106 D(35,26,27,36) 0.8116 calculate D2E/DX2 analytically ! + ! D107 D(26,27,28,29) -0.112 calculate D2E/DX2 analytically ! + ! D108 D(26,27,28,37) -179.9287 calculate D2E/DX2 analytically ! + ! D109 D(36,27,28,29) 179.999 calculate D2E/DX2 analytically ! + ! D110 D(36,27,28,37) 0.1822 calculate D2E/DX2 analytically ! + ! D111 D(27,28,29,17) 163.4532 calculate D2E/DX2 analytically ! + ! D112 D(27,28,29,24) -2.6313 calculate D2E/DX2 analytically ! + ! D113 D(37,28,29,17) -16.7252 calculate D2E/DX2 analytically ! + ! D114 D(37,28,29,24) 177.1903 calculate D2E/DX2 analytically ! + ! D115 D(27,28,37,41) -98.1962 calculate D2E/DX2 analytically ! + ! D116 D(27,28,37,42) 143.9315 calculate D2E/DX2 analytically ! + ! D117 D(27,28,37,43) 21.3634 calculate D2E/DX2 analytically ! + ! D118 D(29,28,37,41) 81.9837 calculate D2E/DX2 analytically ! + ! D119 D(29,28,37,42) -35.8885 calculate D2E/DX2 analytically ! + ! D120 D(29,28,37,43) -158.4566 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + Search for a saddle point of order 1. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Nov 9 17:50:01 2023, MaxMem= 4718592000 cpu: 0.3 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.273333 -1.310919 0.891485 + 2 6 0 -0.993498 -0.687956 1.930247 + 3 6 0 -2.354084 -0.917208 2.058449 + 4 6 0 -3.037461 -1.806201 1.209501 + 5 6 0 -2.282421 -2.512270 0.267012 + 6 6 0 -0.913536 -2.300681 0.122479 + 7 1 0 -0.488213 0.007244 2.603316 + 8 1 0 -2.910477 -0.387014 2.837558 + 9 6 0 -4.522826 -1.979079 1.311614 + 10 1 0 -4.853801 -2.921973 0.853270 + 11 1 0 -4.863907 -1.969802 2.357891 + 12 1 0 -5.048541 -1.158784 0.791596 + 13 1 0 -2.776276 -3.250831 -0.371750 + 14 1 0 -0.338834 -2.880720 -0.603415 + 15 53 0 1.975390 -1.667039 1.202122 + 16 35 0 2.057387 0.134964 -2.370811 + 17 28 0 0.627876 -0.041738 -0.462786 + 18 7 0 0.468684 1.729253 0.569324 + 19 6 0 1.465924 2.379624 1.186622 + 20 6 0 1.191705 3.501406 1.980764 + 21 6 0 -0.113997 3.950120 2.109859 + 22 6 0 -1.123109 3.303342 1.405008 + 23 6 0 -0.791537 2.196891 0.624558 + 24 6 0 -1.774097 1.525286 -0.259433 + 25 6 0 -3.125777 1.869621 -0.280878 + 26 6 0 -3.951489 1.261701 -1.218923 + 27 6 0 -3.402045 0.354506 -2.113285 + 28 6 0 -2.040220 0.036800 -2.030571 + 29 7 0 -1.268326 0.605814 -1.095182 + 30 6 0 2.864286 1.899641 0.993575 + 31 1 0 2.014568 4.012679 2.482852 + 32 1 0 -0.344647 4.818234 2.731310 + 33 1 0 -2.146467 3.673437 1.444665 + 34 1 0 -3.530370 2.600640 0.417695 + 35 1 0 -5.014634 1.508970 -1.260253 + 36 1 0 -4.014915 -0.119148 -2.881929 + 37 6 0 -1.415003 -0.932390 -2.975633 + 38 1 0 3.000837 1.529184 -0.034318 + 39 1 0 3.081477 1.058898 1.669483 + 40 1 0 3.580369 2.705961 1.199942 + 41 1 0 -1.343993 -1.925739 -2.507161 + 42 1 0 -0.389053 -0.618954 -3.221830 + 43 1 0 -2.014425 -1.029330 -3.890374 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.409166 0.000000 + 3 C 2.417920 1.385708 0.000000 + 4 C 2.826101 2.438798 1.406423 0.000000 + 5 C 2.422735 2.784923 2.399709 1.398895 0.000000 + 6 C 1.407430 2.423902 2.781574 2.436634 1.392661 + 7 H 2.171197 1.091621 2.152432 3.424904 3.876268 + 8 H 3.405192 2.142099 1.094391 2.163513 3.393947 + 9 C 4.322169 3.808657 2.527603 1.498874 2.528814 + 10 H 4.855682 4.588317 3.423467 2.161235 2.668998 + 11 H 4.863933 4.099522 2.738034 2.163670 3.366024 + 12 H 4.778675 4.238111 2.987202 2.153656 3.123865 + 13 H 3.409361 3.878894 3.395572 2.157667 1.094249 + 14 H 2.168707 3.414124 3.873259 3.424011 2.161233 + 15 I 2.297840 3.209839 4.476593 5.014788 4.440473 + 16 Br 4.262090 5.337059 6.339281 6.522595 5.727119 + 17 Ni 2.063262 2.961935 4.001894 4.398247 3.886639 + 18 N 3.145954 3.135759 4.145994 5.020191 5.064631 + 19 C 4.090505 4.001472 5.120707 6.148344 6.231083 + 20 C 5.146974 4.725296 5.665934 6.830182 7.153377 + 21 C 5.402625 4.724143 5.358312 6.518629 7.061206 + 22 C 4.719876 4.027795 4.444696 5.459890 6.038243 + 23 C 3.555914 3.173004 3.767653 4.627211 4.952452 + 24 C 3.408954 3.209747 3.416832 3.853916 4.103340 + 25 C 4.430204 3.997110 3.719459 3.967454 4.495820 + 26 C 4.959943 4.740058 4.247412 4.018048 4.385960 + 27 C 4.646625 4.820578 4.485403 3.980261 3.890729 + 28 C 3.671055 4.160406 4.210549 3.858653 3.440248 + 29 N 2.934404 3.301908 3.666586 3.776138 3.550551 + 30 C 4.490297 4.738724 6.024946 6.972124 6.817730 + 31 H 6.008963 5.608012 6.600683 7.810492 8.120900 + 32 H 6.399732 5.601860 6.114399 7.310971 7.972705 + 33 H 5.353359 4.537277 4.636147 5.556582 6.298280 + 34 H 5.112051 4.420226 4.055980 4.504460 5.265162 + 35 H 5.921292 5.583486 4.896800 4.582495 5.095871 + 36 H 5.445954 5.710477 5.272816 4.532258 4.317916 + 37 C 4.049852 4.930018 5.120946 4.572884 3.709877 + 38 H 4.432097 4.972920 6.248174 7.009489 6.658601 + 39 H 4.180438 4.441274 5.796690 6.772133 6.594814 + 40 H 5.575078 5.742149 7.005863 8.009705 7.903961 + 41 H 3.615952 4.620124 4.783535 4.086037 2.986754 + 42 H 4.172717 5.187872 5.641954 5.297199 4.397898 + 43 H 5.096751 5.919329 5.959566 5.259169 4.422080 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.414962 0.000000 + 8 H 3.875764 2.465293 0.000000 + 9 C 3.813718 4.678897 2.731822 0.000000 + 10 H 4.055335 5.540878 3.760310 1.099397 0.000000 + 11 H 4.551041 4.807873 2.559529 1.100508 1.780623 + 12 H 4.341648 5.043663 3.058253 1.104390 1.774983 + 13 H 2.148685 4.970040 4.303384 2.738887 2.434117 + 14 H 1.092543 4.318075 4.967114 4.688932 4.744318 + 15 I 3.148496 3.291794 5.308937 6.506625 6.952295 + 16 Br 4.579874 5.589127 7.216595 7.831260 8.216087 + 17 Ni 2.796661 3.263287 4.850921 5.782000 6.330603 + 18 N 4.283757 2.831624 4.587178 6.262419 7.074134 + 19 C 5.357190 3.384355 5.434405 7.408039 8.255724 + 20 C 6.445888 3.926686 5.716800 7.946027 8.892648 + 21 C 6.607681 3.991217 5.211581 7.431714 8.442181 + 22 C 5.752727 3.564168 4.343456 6.282577 7.278532 + 23 C 4.527154 2.966824 4.007972 5.642100 6.538889 + 24 C 3.940107 3.486156 3.813084 4.722741 5.522753 + 25 C 4.737945 4.329407 3.855308 4.393207 5.218403 + 26 C 4.870224 5.308244 4.500778 4.151228 4.755131 + 27 C 4.270987 5.554937 5.030143 4.293215 4.652242 + 28 C 3.371773 4.886973 4.963431 4.625721 4.998710 + 29 N 3.171165 3.826977 4.375936 4.802719 5.394198 + 30 C 5.716070 4.172731 6.478962 8.349553 9.101456 + 31 H 7.348719 4.724609 6.613560 8.944858 9.895425 + 32 H 7.603195 4.814833 5.804255 8.104084 9.152612 + 33 H 6.241665 4.187273 4.360175 6.133166 7.153939 + 34 H 5.563984 4.556025 3.894365 4.770522 5.695652 + 35 H 5.765795 6.137657 4.981395 4.361520 4.911833 + 36 H 4.837779 6.522386 5.831301 4.615530 4.744604 + 37 C 3.423739 5.732934 6.027194 5.397648 5.517632 + 38 H 5.478574 4.631078 6.845664 8.409813 9.071712 + 39 H 5.444274 3.836758 6.273641 8.196512 8.915278 + 40 H 6.813411 5.079950 7.374236 9.360761 10.145395 + 41 H 2.690889 5.530439 5.778198 4.968990 4.960214 + 42 H 3.779906 5.859546 6.567158 6.284117 6.468717 + 43 H 4.351009 6.750690 6.817664 5.852757 5.843484 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773448 0.000000 + 13 H 3.667448 3.300488 0.000000 + 14 H 5.484104 5.205042 2.476242 0.000000 + 15 I 6.942870 7.054251 5.250124 3.176258 0.000000 + 16 Br 8.642625 7.884721 6.230903 4.237914 4.002473 + 17 Ni 6.467869 5.919711 4.679190 3.002354 2.688740 + 18 N 6.731902 6.231367 6.018025 4.824859 3.769006 + 19 C 7.768921 7.423923 7.219890 5.842312 4.078637 + 20 C 8.169870 7.878589 8.177524 7.053515 5.285194 + 21 C 7.593987 7.224157 8.068445 7.353420 6.061518 + 22 C 6.535105 5.974601 6.989063 6.549158 5.860593 + 23 C 6.078649 5.423149 5.882984 5.243567 4.787423 + 24 C 5.349108 4.362440 4.881421 4.646633 5.136705 + 25 C 4.972460 3.744123 5.133170 5.516958 6.381940 + 26 C 4.905987 3.332335 4.739385 5.530803 7.040375 + 27 C 5.246985 3.665969 4.052527 4.704217 6.632901 + 28 C 5.590908 4.294652 3.755260 3.666526 5.429410 + 29 N 5.611213 4.578620 4.203686 3.641663 4.578773 + 30 C 8.749795 8.485728 7.759343 5.971784 3.681690 + 31 H 9.116968 8.915822 9.157484 7.910910 5.822457 + 32 H 8.163368 7.849449 8.980624 8.390132 7.055477 + 33 H 6.329661 5.674407 7.186203 7.100645 6.750498 + 34 H 5.141168 4.071598 5.952444 6.424475 7.010122 + 35 H 5.021507 3.365731 5.334359 6.447009 8.062926 + 36 H 5.621514 3.955251 4.200317 5.131421 7.413447 + 37 C 6.435654 5.238880 3.742785 3.252930 5.430296 + 38 H 8.934191 8.526417 7.505827 5.560983 3.577174 + 39 H 8.530889 8.472661 7.553388 5.690798 2.978689 + 40 H 9.721594 9.463672 8.852148 7.058559 4.658229 + 41 H 6.005036 5.019332 2.892625 2.355119 4.984377 + 42 H 7.278900 6.173316 4.555059 3.460377 5.124493 + 43 H 6.931439 5.580632 4.230389 4.127875 6.500678 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.390666 0.000000 + 18 N 3.702720 2.055968 0.000000 + 19 C 4.247783 3.047272 1.341092 0.000000 + 20 C 5.569429 4.340819 2.378119 1.401518 0.000000 + 21 C 6.272697 4.806642 2.764962 2.411426 1.386675 + 22 C 5.866088 4.212382 2.389545 2.757542 2.393551 + 23 C 4.619540 2.865050 1.345322 2.333546 2.733917 + 24 C 4.590336 2.875133 2.399688 3.649480 4.209455 + 25 C 5.851671 4.216194 3.696308 4.847410 5.139884 + 26 C 6.221172 4.820921 4.791071 6.031979 6.458075 + 27 C 5.469910 4.372804 4.906002 6.219937 6.911350 + 28 C 4.112881 3.095618 3.989793 5.303980 6.208031 + 29 N 3.592951 2.101149 2.655165 3.978587 4.888522 + 30 C 3.883847 3.300223 2.438838 1.490994 2.517482 + 31 H 6.212612 5.199807 3.356394 2.155943 1.091144 + 32 H 7.330377 5.896387 3.857135 3.407499 2.158178 + 33 H 6.689623 5.013769 3.374180 3.845766 3.385320 + 34 H 6.714042 5.004840 4.095697 5.059946 5.054954 + 35 H 7.289357 5.905808 5.784691 6.981610 7.279605 + 36 H 6.099071 5.235814 5.952343 7.268877 7.991438 + 37 C 3.682737 3.358722 4.816570 6.049260 7.142783 + 38 H 2.879783 2.877903 2.610788 2.137732 3.350100 + 39 H 4.269237 3.431928 2.913145 2.141841 3.103865 + 40 H 4.656155 4.362537 3.321780 2.139521 2.635930 + 41 H 3.979256 3.408401 5.109748 6.330546 7.484994 + 42 H 2.697720 2.996605 4.541215 5.645074 6.822253 + 43 H 4.499368 4.439082 5.802113 7.036312 8.079424 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390483 0.000000 + 23 C 2.395619 1.394014 0.000000 + 24 C 3.774824 2.521038 1.482538 0.000000 + 25 C 4.372062 2.984703 2.524995 1.395015 0.000000 + 26 C 5.747585 4.364980 3.776017 2.393979 1.389710 + 27 C 6.447840 5.125190 4.207722 2.730880 2.393661 + 28 C 6.013948 4.828519 3.643476 2.328807 2.756645 + 29 N 4.773798 3.680855 2.390891 1.341533 2.389650 + 30 C 3.784273 4.247230 3.686403 4.819208 6.124213 + 31 H 2.161903 3.392627 3.824207 5.297285 6.217238 + 32 H 1.092256 2.158698 3.392573 4.672406 5.049979 + 33 H 2.156379 1.088947 2.165318 2.767158 2.681474 + 34 H 4.044271 2.695086 2.776151 2.167806 1.089077 + 35 H 6.429084 5.046520 4.675501 3.391606 2.158015 + 36 H 7.529545 6.201114 5.296193 3.821376 3.392821 + 37 C 7.168943 6.100544 4.810664 3.680606 4.247319 + 38 H 4.490057 4.714469 3.906667 4.780239 6.141017 + 39 H 4.331761 4.773470 4.169788 5.245458 6.556766 + 40 H 4.003026 4.745694 4.438893 5.673982 6.918431 + 41 H 7.573340 6.534305 5.206626 4.140875 4.747193 + 42 H 7.027019 6.109899 4.783897 3.910486 4.725659 + 43 H 8.025543 6.899823 5.682303 4.446071 4.761037 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.387363 0.000000 + 28 C 2.410831 1.400837 0.000000 + 29 N 2.764935 2.377487 1.339608 0.000000 + 30 C 7.194227 7.162885 6.055560 4.807845 0.000000 + 31 H 7.540879 7.990394 7.253958 5.931816 2.721194 + 32 H 6.423596 7.262414 6.957916 5.765389 4.672810 + 33 H 4.021104 5.025017 5.031271 4.078268 5.334555 + 34 H 2.156065 3.386362 3.845495 3.374163 6.458689 + 35 H 1.092304 2.158911 3.407024 3.857171 8.204252 + 36 H 2.162488 1.091225 2.156050 3.355859 8.149751 + 37 C 3.786004 2.519539 1.491096 2.433861 6.487475 + 38 H 7.057597 6.833657 5.623566 4.494864 1.101112 + 39 H 7.605697 7.539334 6.400536 5.173919 1.100397 + 40 H 8.041497 8.078423 7.010824 5.760907 1.097959 + 41 H 4.314900 3.096810 2.136218 2.899684 6.678196 + 42 H 4.498828 3.354790 2.139033 2.606876 5.890430 + 43 H 4.017174 2.645474 2.143867 3.323169 7.498910 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505303 0.000000 + 33 H 4.301991 2.492503 0.000000 + 34 H 6.083179 4.518780 2.029963 0.000000 + 35 H 8.347998 6.978008 4.497543 2.492046 0.000000 + 36 H 9.066837 8.328089 6.049316 4.303435 2.506001 + 37 C 8.124698 8.172181 6.425552 5.335893 4.675479 + 38 H 3.671051 5.445990 5.768878 6.633928 8.108706 + 39 H 3.244178 5.196000 5.849595 6.903656 8.621655 + 40 H 2.409378 4.713017 5.813136 7.154412 9.019946 + 41 H 8.452512 8.597758 6.900121 5.815766 5.179344 + 42 H 7.731287 8.062559 6.579461 5.786173 5.456358 + 43 H 9.070427 8.990487 7.113093 5.833886 4.728822 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.725744 0.000000 + 38 H 7.748978 5.848960 0.000000 + 39 H 8.512457 6.764663 1.769352 0.000000 + 40 H 9.073657 7.458336 1.801127 1.783866 0.000000 + 41 H 3.246236 1.100569 6.076924 6.777698 7.710033 + 42 H 3.675896 1.100649 5.125045 6.227736 6.809070 + 43 H 2.418130 1.097932 6.824076 7.825658 8.435961 + 41 42 43 + 41 H 0.000000 + 42 H 1.769280 0.000000 + 43 H 1.779412 1.804770 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 4.76D-16 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.226025 -1.199781 -0.990960 + 2 6 0 0.906590 -0.472939 -1.988097 + 3 6 0 2.257942 -0.694406 -2.200195 + 4 6 0 2.968596 -1.672907 -1.482188 + 5 6 0 2.248169 -2.471870 -0.588012 + 6 6 0 0.889059 -2.269669 -0.361212 + 7 1 0 0.379547 0.293085 -2.559998 + 8 1 0 2.785251 -0.086750 -2.942078 + 9 6 0 4.446304 -1.841789 -1.667876 + 10 1 0 4.787385 -2.830132 -1.328000 + 11 1 0 4.741661 -1.722257 -2.721249 + 12 1 0 5.002351 -1.084775 -1.086998 + 13 1 0 2.761867 -3.277266 -0.054314 + 14 1 0 0.340645 -2.921081 0.323299 + 15 53 0 -2.037543 -1.508522 -1.237956 + 16 35 0 -1.946028 -0.099408 2.507149 + 17 28 0 -0.602652 -0.078248 0.529733 + 18 7 0 -0.470662 1.792281 -0.313301 + 19 6 0 -1.487198 2.510389 -0.812804 + 20 6 0 -1.236484 3.709338 -1.493919 + 21 6 0 0.066821 4.162311 -1.632043 + 22 6 0 1.099058 3.438328 -1.045717 + 23 6 0 0.790607 2.256396 -0.374024 + 24 6 0 1.803856 1.488673 0.388765 + 25 6 0 3.158586 1.821489 0.386982 + 26 6 0 4.018133 1.112129 1.217212 + 27 6 0 3.498983 0.117259 2.032990 + 28 6 0 2.131723 -0.182462 1.977209 + 29 7 0 1.325664 0.487645 1.143077 + 30 6 0 -2.880605 2.019969 -0.610393 + 31 1 0 -2.075207 4.275871 -1.901568 + 32 1 0 0.278964 5.090782 -2.166796 + 33 1 0 2.123397 3.805062 -1.090897 + 34 1 0 3.539767 2.620991 -0.246727 + 35 1 0 5.084504 1.347853 1.237592 + 36 1 0 4.139887 -0.439316 2.718728 + 37 6 0 1.538455 -1.243996 2.840080 + 38 1 0 -2.976069 1.542219 0.377073 + 39 1 0 -3.135418 1.257681 -1.361965 + 40 1 0 -3.596833 2.847581 -0.697515 + 41 1 0 1.437159 -2.181022 2.271773 + 42 1 0 0.527381 -0.953267 3.163553 + 43 1 0 2.176065 -1.441619 3.711776 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1829132 0.1418279 0.1331137 + Leave Link 202 at Thu Nov 9 17:50:01 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Basis read from chk: "Cat1_TSOA_CfA.chk" (5D, 7F) + Pseudo-potential data read from chk file. + There are 576 symmetry adapted cartesian basis functions of A symmetry. + There are 532 symmetry adapted basis functions of A symmetry. + 532 basis functions, 983 primitive gaussians, 576 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3693.2326262278 Hartrees. + IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 + ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0711637922 Hartrees. + Nuclear repulsion after empirical dispersion term = 3693.1614624356 Hartrees. + No density basis found on file 20724. + Leave Link 301 at Thu Nov 9 17:50:01 2023, MaxMem= 4718592000 cpu: 0.8 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24480 LenP2D= 63959. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 532 RedAO= T EigKep= 2.36D-04 NBF= 532 + NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 570 570 570 570 570 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Thu Nov 9 17:50:02 2023, MaxMem= 4718592000 cpu: 22.2 elap: 0.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Nov 9 17:50:02 2023, MaxMem= 4718592000 cpu: 2.1 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + Initial guess from the checkpoint file: "Cat1_TSOA_CfA.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9982 S= 0.6172 + Leave Link 401 at Thu Nov 9 17:50:02 2023, MaxMem= 4718592000 cpu: 15.5 elap: 0.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4717900920 LenY= 4717568568 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + E= -5223.23549657450 + DIIS: error= 2.73D-08 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.23549657450 IErMin= 1 ErrMin= 2.73D-08 + ErrMax= 2.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-13 BMatP= 4.70D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=2.23D-09 MaxDP=3.17D-07 OVMax= 6.90D-07 + + SCF Done: E(UPBE1PBE) = -5223.23549657 A.U. after 1 cycles + NFock= 1 Conv=0.22D-08 -V/T= 2.0395 + = 0.0000 = 0.0000 = 0.5000 = 0.9982 S= 0.6172 + = 0.00000000000 + KE= 5.024859908547D+03 PE=-1.972799571763D+04 EE= 5.786738850076D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.9982, after 0.7555 + Leave Link 502 at Thu Nov 9 17:50:09 2023, MaxMem= 4718592000 cpu: 232.9 elap: 6.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 532 + NBasis= 532 NAE= 118 NBE= 117 NFC= 0 NFV= 0 + NROrb= 532 NOA= 118 NOB= 117 NVA= 414 NVB= 415 + + **** Warning!!: The smallest beta delta epsilon is 0.81408987D-01 + + Leave Link 801 at Thu Nov 9 17:50:09 2023, MaxMem= 4718592000 cpu: 0.7 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1101.exe) + Using compressed storage, NAtomX= 43. + Will process 44 centers per pass. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24480 LenP2D= 63959. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Number of processors reduced to 14 by ecpmxn. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Nov 9 17:50:11 2023, MaxMem= 4718592000 cpu: 61.0 elap: 2.2 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Nov 9 17:50:11 2023, MaxMem= 4718592000 cpu: 1.2 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 43. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 4718587349. + G2DrvN: will do 44 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Nov 9 17:53:06 2023, MaxMem= 4718592000 cpu: 6249.2 elap: 174.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1002.exe) + Minotr: UHF open shell wavefunction. + IDoAtm=1111111111111111111111111111111111111111111 + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + Defaulting to unpruned grid for atomic number 53. + 13032 words used for storage of precomputed grid. + Two-electron integrals replicated using symmetry. + MDV= 4718592000 using IRadAn= 1. + Solving linear equations simultaneously, MaxMat= 360. + FoF2E skips out because all densities are zero. + CalDSu exits because no D1Ps are significant. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 + Integrals replicated using symmetry in FoFCou. + Raff kept on since 83.18% of shell-pairs survive, threshold= 0.20 IRatSp=83. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 129 vectors produced by pass 0 Test12= 9.74D-14 1.00D-09 XBig12= 1.06D+03 1.17D+01. + AX will form 129 AO Fock derivatives at one time. + 129 vectors produced by pass 1 Test12= 9.74D-14 1.00D-09 XBig12= 3.32D+02 2.82D+00. + 129 vectors produced by pass 2 Test12= 9.74D-14 1.00D-09 XBig12= 6.79D+00 3.68D-01. + 129 vectors produced by pass 3 Test12= 9.74D-14 1.00D-09 XBig12= 1.50D-01 4.69D-02. + 129 vectors produced by pass 4 Test12= 9.74D-14 1.00D-09 XBig12= 2.46D-03 6.11D-03. + 129 vectors produced by pass 5 Test12= 9.74D-14 1.00D-09 XBig12= 2.04D-05 5.20D-04. + 117 vectors produced by pass 6 Test12= 9.74D-14 1.00D-09 XBig12= 1.10D-07 2.00D-05. + 50 vectors produced by pass 7 Test12= 9.74D-14 1.00D-09 XBig12= 6.73D-10 1.52D-06. + 4 vectors produced by pass 8 Test12= 9.74D-14 1.00D-09 XBig12= 3.96D-12 1.28D-07. + 3 vectors produced by pass 9 Test12= 9.74D-14 1.00D-09 XBig12= 2.49D-14 1.41D-08. + 1 vectors produced by pass 10 Test12= 9.74D-14 1.00D-09 XBig12= 1.93D-16 1.30D-09. + InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 + Solved reduced A of dimension 949 with 132 vectors. + FullF1: Do perturbations 1 to 3. + Isotropic polarizability for W= 0.000000 308.78 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Nov 9 18:08:06 2023, MaxMem= 4718592000 cpu: 31941.5 elap: 900.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -483.15498-300.14527 -62.55533 -56.32725 -56.32649 + Alpha occ. eigenvalues -- -56.32619 -35.89662 -31.28993 -31.28342 -31.27159 + Alpha occ. eigenvalues -- -14.44253 -14.43633 -10.31491 -10.31235 -10.31005 + Alpha occ. eigenvalues -- -10.30604 -10.28476 -10.28146 -10.27718 -10.27696 + Alpha occ. eigenvalues -- -10.27422 -10.27070 -10.26754 -10.24742 -10.24400 + Alpha occ. eigenvalues -- -10.24337 -10.24320 -10.24272 -10.24055 -10.23322 + Alpha occ. eigenvalues -- -10.23197 -8.67420 -6.88057 -6.47982 -6.47729 + Alpha occ. eigenvalues -- -6.47641 -4.89382 -4.88497 -4.88409 -4.09527 + Alpha occ. eigenvalues -- -2.68788 -2.67429 -2.64927 -2.56637 -2.56574 + Alpha occ. eigenvalues -- -2.56505 -2.56297 -2.56292 -1.92067 -1.91821 + Alpha occ. eigenvalues -- -1.91734 -1.90958 -1.90955 -1.02026 -0.99472 + Alpha occ. eigenvalues -- -0.88260 -0.85822 -0.85672 -0.84860 -0.81187 + Alpha occ. eigenvalues -- -0.79670 -0.76680 -0.74784 -0.72539 -0.71756 + Alpha occ. eigenvalues -- -0.70502 -0.68384 -0.67237 -0.66411 -0.65234 + Alpha occ. eigenvalues -- -0.63001 -0.62555 -0.59593 -0.57579 -0.55347 + Alpha occ. eigenvalues -- -0.54043 -0.52005 -0.51305 -0.50823 -0.48955 + Alpha occ. eigenvalues -- -0.48427 -0.47055 -0.46755 -0.46438 -0.46192 + Alpha occ. eigenvalues -- -0.45946 -0.44755 -0.43935 -0.43680 -0.42353 + Alpha occ. eigenvalues -- -0.41764 -0.41111 -0.40655 -0.40437 -0.40326 + Alpha occ. eigenvalues -- -0.40107 -0.39877 -0.39210 -0.38096 -0.36584 + Alpha occ. eigenvalues -- -0.35678 -0.35323 -0.34511 -0.33167 -0.32648 + Alpha occ. eigenvalues -- -0.32020 -0.31428 -0.30851 -0.29622 -0.28877 + Alpha occ. eigenvalues -- -0.28059 -0.27511 -0.26807 -0.25899 -0.24511 + Alpha occ. eigenvalues -- -0.22234 -0.21594 -0.20640 + Alpha virt. eigenvalues -- -0.08777 -0.05754 -0.05155 -0.04308 -0.01147 + Alpha virt. eigenvalues -- -0.00942 0.00128 0.04179 0.05992 0.06732 + Alpha virt. eigenvalues -- 0.07911 0.08211 0.08665 0.09431 0.09778 + Alpha virt. eigenvalues -- 0.10415 0.11422 0.11843 0.12227 0.12892 + Alpha virt. eigenvalues -- 0.13498 0.14251 0.14660 0.14814 0.15037 + Alpha virt. eigenvalues -- 0.16216 0.16559 0.17169 0.17305 0.17738 + Alpha virt. eigenvalues -- 0.18317 0.19153 0.19622 0.20613 0.20947 + Alpha virt. eigenvalues -- 0.21617 0.21843 0.22756 0.23092 0.23938 + Alpha virt. eigenvalues -- 0.24235 0.24836 0.25586 0.25923 0.26991 + Alpha virt. eigenvalues -- 0.27630 0.27902 0.28344 0.28586 0.28928 + Alpha virt. eigenvalues -- 0.29525 0.30030 0.30660 0.31400 0.32295 + Alpha virt. eigenvalues -- 0.32535 0.33013 0.33710 0.34292 0.35109 + Alpha virt. eigenvalues -- 0.35539 0.35727 0.36283 0.38106 0.38902 + Alpha virt. eigenvalues -- 0.39658 0.40146 0.40489 0.41667 0.42391 + Alpha virt. eigenvalues -- 0.42715 0.43532 0.44011 0.44382 0.44758 + Alpha virt. eigenvalues -- 0.45245 0.46187 0.46674 0.46997 0.47578 + Alpha virt. eigenvalues -- 0.47820 0.48359 0.48947 0.49211 0.49650 + Alpha virt. eigenvalues -- 0.50255 0.51085 0.51454 0.52363 0.53014 + Alpha virt. eigenvalues -- 0.53315 0.54571 0.55925 0.56017 0.56252 + Alpha virt. eigenvalues -- 0.57584 0.58127 0.58698 0.58850 0.59312 + Alpha virt. eigenvalues -- 0.60793 0.61555 0.61926 0.62383 0.63083 + Alpha virt. eigenvalues -- 0.63566 0.63778 0.64297 0.64592 0.65212 + Alpha virt. eigenvalues -- 0.65334 0.65988 0.66649 0.67158 0.67512 + Alpha virt. eigenvalues -- 0.67819 0.68194 0.68607 0.69149 0.69487 + Alpha virt. eigenvalues -- 0.70204 0.70565 0.71040 0.71319 0.71548 + Alpha virt. eigenvalues -- 0.72254 0.72573 0.73376 0.73803 0.74432 + Alpha virt. eigenvalues -- 0.74693 0.74941 0.75497 0.76250 0.76634 + Alpha virt. eigenvalues -- 0.77125 0.78003 0.78713 0.79149 0.79453 + Alpha virt. eigenvalues -- 0.79992 0.80783 0.81397 0.82336 0.83579 + Alpha virt. eigenvalues -- 0.83852 0.84719 0.86102 0.86677 0.88028 + Alpha virt. eigenvalues -- 0.88464 0.89314 0.90085 0.90797 0.91974 + Alpha virt. eigenvalues -- 0.92690 0.93554 0.94321 0.95066 0.96236 + Alpha virt. eigenvalues -- 0.97501 0.98136 0.99204 1.00997 1.01455 + Alpha virt. eigenvalues -- 1.03952 1.04878 1.05386 1.06767 1.07383 + Alpha virt. eigenvalues -- 1.09069 1.09926 1.10123 1.11163 1.12631 + Alpha virt. eigenvalues -- 1.14819 1.15943 1.16267 1.17668 1.17890 + Alpha virt. eigenvalues -- 1.19191 1.20496 1.21488 1.22184 1.22514 + Alpha virt. eigenvalues -- 1.23562 1.24204 1.24706 1.25102 1.25857 + Alpha virt. eigenvalues -- 1.26835 1.27692 1.28740 1.29023 1.30069 + Alpha virt. eigenvalues -- 1.30959 1.33155 1.34487 1.35600 1.36143 + Alpha virt. eigenvalues -- 1.38378 1.40287 1.40847 1.41600 1.41815 + Alpha virt. eigenvalues -- 1.43111 1.43945 1.45114 1.45835 1.46873 + Alpha virt. eigenvalues -- 1.47988 1.48596 1.49574 1.50693 1.51882 + Alpha virt. eigenvalues -- 1.52254 1.53484 1.53784 1.54847 1.55351 + Alpha virt. eigenvalues -- 1.56294 1.57035 1.57347 1.58535 1.59456 + Alpha virt. eigenvalues -- 1.60545 1.62152 1.63290 1.63657 1.63755 + Alpha virt. eigenvalues -- 1.64939 1.65199 1.66755 1.67516 1.67917 + Alpha virt. eigenvalues -- 1.68425 1.69519 1.70016 1.70318 1.70685 + Alpha virt. eigenvalues -- 1.71270 1.71937 1.72527 1.73009 1.73833 + Alpha virt. eigenvalues -- 1.73957 1.74737 1.75502 1.75671 1.76955 + Alpha virt. eigenvalues -- 1.77336 1.77741 1.78361 1.78726 1.79456 + Alpha virt. eigenvalues -- 1.79979 1.80344 1.80576 1.81121 1.81255 + Alpha virt. eigenvalues -- 1.81970 1.82641 1.83090 1.83718 1.84349 + Alpha virt. eigenvalues -- 1.85997 1.86172 1.86648 1.87181 1.88193 + Alpha virt. eigenvalues -- 1.88535 1.89776 1.90544 1.91618 1.92407 + Alpha virt. eigenvalues -- 1.93080 1.93478 1.94400 1.95666 1.96157 + Alpha virt. eigenvalues -- 1.97452 1.98051 1.99224 2.01384 2.01759 + Alpha virt. eigenvalues -- 2.02006 2.04052 2.04924 2.05378 2.06326 + Alpha virt. eigenvalues -- 2.07516 2.07938 2.08730 2.09395 2.09440 + Alpha virt. eigenvalues -- 2.11050 2.12539 2.15073 2.15819 2.16308 + Alpha virt. eigenvalues -- 2.17375 2.18775 2.19803 2.21866 2.23244 + Alpha virt. eigenvalues -- 2.23414 2.24674 2.25906 2.26658 2.27457 + Alpha virt. eigenvalues -- 2.29324 2.30191 2.30518 2.32585 2.33195 + Alpha virt. eigenvalues -- 2.34045 2.34549 2.35845 2.36134 2.38437 + Alpha virt. eigenvalues -- 2.39660 2.40246 2.40730 2.41249 2.42392 + Alpha virt. eigenvalues -- 2.42896 2.44008 2.45879 2.48581 2.49250 + Alpha virt. eigenvalues -- 2.50134 2.51420 2.52759 2.55388 2.56962 + Alpha virt. eigenvalues -- 2.57476 2.59637 2.61020 2.62489 2.62913 + Alpha virt. eigenvalues -- 2.64522 2.65331 2.67008 2.68403 2.68628 + Alpha virt. eigenvalues -- 2.70411 2.71349 2.72575 2.73718 2.74614 + Alpha virt. eigenvalues -- 2.74731 2.75265 2.76449 2.78694 2.82058 + Alpha virt. eigenvalues -- 2.82745 2.84832 2.85459 2.87885 2.89688 + Alpha virt. eigenvalues -- 2.91593 2.95023 2.95310 2.96143 2.97004 + Alpha virt. eigenvalues -- 2.97107 2.97742 2.99065 3.01527 3.02009 + Alpha virt. eigenvalues -- 3.07145 3.08085 3.09005 3.09987 3.11133 + Alpha virt. eigenvalues -- 3.11622 3.12353 3.13444 3.15797 3.17220 + Alpha virt. eigenvalues -- 3.19127 3.21788 3.23682 3.28616 3.31574 + Alpha virt. eigenvalues -- 3.47655 3.55955 3.56116 3.67890 3.92119 + Alpha virt. eigenvalues -- 4.14817 4.17818 4.21530 4.24460 4.26607 + Alpha virt. eigenvalues -- 4.37756 4.40411 4.45519 4.50860 4.54196 + Alpha virt. eigenvalues -- 4.73994 5.53802 5.54846 5.56186 5.57035 + Alpha virt. eigenvalues -- 5.57512 5.58383 5.59440 7.59294 34.57986 + Alpha virt. eigenvalues -- 34.61759 34.75744 42.86235 118.20861 + Beta occ. eigenvalues -- -483.15487-300.14468 -62.55527 -56.32715 -56.32633 + Beta occ. eigenvalues -- -56.32613 -35.86229 -31.25535 -31.25314 -31.25063 + Beta occ. eigenvalues -- -14.44097 -14.43483 -10.31500 -10.31241 -10.31017 + Beta occ. eigenvalues -- -10.30613 -10.28486 -10.28151 -10.27890 -10.27689 + Beta occ. eigenvalues -- -10.27417 -10.27058 -10.26746 -10.24905 -10.24485 + Beta occ. eigenvalues -- -10.24445 -10.24320 -10.24218 -10.24042 -10.23317 + Beta occ. eigenvalues -- -10.23195 -8.67403 -6.88113 -6.47963 -6.47697 + Beta occ. eigenvalues -- -6.47631 -4.89525 -4.88500 -4.88430 -4.02042 + Beta occ. eigenvalues -- -2.59149 -2.58925 -2.58921 -2.56615 -2.56551 + Beta occ. eigenvalues -- -2.56494 -2.56278 -2.56275 -1.92190 -1.91912 + Beta occ. eigenvalues -- -1.91837 -1.90961 -1.90960 -1.01889 -0.99324 + Beta occ. eigenvalues -- -0.88470 -0.85780 -0.85659 -0.84815 -0.81166 + Beta occ. eigenvalues -- -0.79945 -0.76827 -0.74765 -0.72535 -0.71962 + Beta occ. eigenvalues -- -0.70465 -0.68232 -0.67536 -0.66361 -0.65166 + Beta occ. eigenvalues -- -0.62964 -0.62635 -0.59821 -0.57490 -0.55314 + Beta occ. eigenvalues -- -0.53949 -0.51971 -0.51534 -0.50809 -0.48996 + Beta occ. eigenvalues -- -0.48463 -0.46969 -0.46694 -0.46419 -0.46189 + Beta occ. eigenvalues -- -0.45799 -0.44301 -0.44025 -0.43822 -0.42369 + Beta occ. eigenvalues -- -0.41580 -0.41080 -0.40472 -0.40366 -0.40287 + Beta occ. eigenvalues -- -0.40071 -0.39838 -0.39299 -0.35848 -0.35691 + Beta occ. eigenvalues -- -0.34909 -0.34430 -0.33900 -0.32638 -0.31744 + Beta occ. eigenvalues -- -0.30199 -0.29489 -0.28753 -0.27773 -0.27498 + Beta occ. eigenvalues -- -0.27014 -0.26079 -0.25754 -0.24205 -0.22093 + Beta occ. eigenvalues -- -0.20945 -0.16822 + Beta virt. eigenvalues -- -0.08681 -0.05450 -0.04610 -0.04274 -0.02364 + Beta virt. eigenvalues -- -0.01469 -0.00670 0.00068 0.04194 0.05997 + Beta virt. eigenvalues -- 0.06753 0.07961 0.08210 0.08680 0.09480 + Beta virt. eigenvalues -- 0.09798 0.10435 0.11402 0.11871 0.12423 + Beta virt. eigenvalues -- 0.13056 0.13892 0.14287 0.14685 0.14833 + Beta virt. eigenvalues -- 0.15016 0.16246 0.16725 0.17149 0.17251 + Beta virt. eigenvalues -- 0.17732 0.18352 0.19239 0.19627 0.20605 + Beta virt. eigenvalues -- 0.20959 0.21495 0.21896 0.22775 0.23119 + Beta virt. eigenvalues -- 0.23867 0.24224 0.24829 0.25619 0.25982 + Beta virt. eigenvalues -- 0.27009 0.27636 0.28003 0.28350 0.28711 + Beta virt. eigenvalues -- 0.28967 0.29555 0.30062 0.30602 0.31321 + Beta virt. eigenvalues -- 0.32311 0.32576 0.33018 0.33670 0.34179 + Beta virt. eigenvalues -- 0.35114 0.35524 0.35777 0.36289 0.38126 + Beta virt. eigenvalues -- 0.38929 0.39660 0.40101 0.40482 0.41622 + Beta virt. eigenvalues -- 0.42328 0.42642 0.43477 0.43985 0.44392 + Beta virt. eigenvalues -- 0.44741 0.45214 0.46246 0.46617 0.47024 + Beta virt. eigenvalues -- 0.47571 0.47781 0.48371 0.48987 0.49190 + Beta virt. eigenvalues -- 0.49614 0.50237 0.51109 0.51464 0.52398 + Beta virt. eigenvalues -- 0.53058 0.53329 0.54577 0.55890 0.56079 + Beta virt. eigenvalues -- 0.56231 0.57591 0.58197 0.58755 0.58879 + Beta virt. eigenvalues -- 0.59352 0.60767 0.61462 0.61965 0.62375 + Beta virt. eigenvalues -- 0.63058 0.63533 0.63785 0.64308 0.64555 + Beta virt. eigenvalues -- 0.65218 0.65338 0.65957 0.66646 0.67127 + Beta virt. eigenvalues -- 0.67540 0.67733 0.68174 0.68648 0.69115 + Beta virt. eigenvalues -- 0.69498 0.70186 0.70543 0.70999 0.71387 + Beta virt. eigenvalues -- 0.71456 0.72211 0.72543 0.73317 0.73791 + Beta virt. eigenvalues -- 0.74425 0.74676 0.74935 0.75485 0.76250 + Beta virt. eigenvalues -- 0.76608 0.77110 0.77945 0.78631 0.79097 + Beta virt. eigenvalues -- 0.79442 0.79965 0.80706 0.81401 0.82322 + Beta virt. eigenvalues -- 0.83568 0.83821 0.84670 0.86132 0.86655 + Beta virt. eigenvalues -- 0.87999 0.88430 0.89326 0.90080 0.90755 + Beta virt. eigenvalues -- 0.91904 0.92476 0.93478 0.94379 0.95053 + Beta virt. eigenvalues -- 0.96194 0.97496 0.98227 0.99193 1.00947 + Beta virt. eigenvalues -- 1.01418 1.03927 1.04920 1.05400 1.06792 + Beta virt. eigenvalues -- 1.07497 1.09142 1.09955 1.10105 1.11231 + Beta virt. eigenvalues -- 1.12706 1.15183 1.15950 1.16276 1.17712 + Beta virt. eigenvalues -- 1.18271 1.19604 1.20539 1.21938 1.22229 + Beta virt. eigenvalues -- 1.23163 1.23818 1.24399 1.24841 1.25113 + Beta virt. eigenvalues -- 1.25991 1.26910 1.27681 1.28761 1.29020 + Beta virt. eigenvalues -- 1.30274 1.30984 1.33160 1.34479 1.35677 + Beta virt. eigenvalues -- 1.36262 1.38388 1.40309 1.40832 1.41561 + Beta virt. eigenvalues -- 1.41936 1.43142 1.44070 1.45051 1.45946 + Beta virt. eigenvalues -- 1.46891 1.48061 1.48570 1.49535 1.50748 + Beta virt. eigenvalues -- 1.51775 1.52283 1.53350 1.53780 1.54789 + Beta virt. eigenvalues -- 1.55397 1.56317 1.57157 1.57431 1.58602 + Beta virt. eigenvalues -- 1.59586 1.60719 1.62265 1.63483 1.63742 + Beta virt. eigenvalues -- 1.63759 1.65002 1.65199 1.66777 1.67649 + Beta virt. eigenvalues -- 1.67872 1.68447 1.69549 1.70009 1.70357 + Beta virt. eigenvalues -- 1.70720 1.71215 1.71946 1.72576 1.72992 + Beta virt. eigenvalues -- 1.73865 1.73965 1.74796 1.75520 1.75683 + Beta virt. eigenvalues -- 1.76990 1.77321 1.77748 1.78368 1.78709 + Beta virt. eigenvalues -- 1.79423 1.79904 1.80334 1.80522 1.81094 + Beta virt. eigenvalues -- 1.81240 1.81940 1.82636 1.83117 1.83737 + Beta virt. eigenvalues -- 1.84348 1.85998 1.86171 1.86673 1.87228 + Beta virt. eigenvalues -- 1.88222 1.88565 1.89814 1.90590 1.91635 + Beta virt. eigenvalues -- 1.92401 1.93082 1.93477 1.94389 1.95669 + Beta virt. eigenvalues -- 1.96175 1.97510 1.97843 1.99241 2.01336 + Beta virt. eigenvalues -- 2.01840 2.02034 2.04064 2.04922 2.05409 + Beta virt. eigenvalues -- 2.06324 2.07511 2.07875 2.08746 2.09289 + Beta virt. eigenvalues -- 2.09462 2.11114 2.12549 2.15151 2.15790 + Beta virt. eigenvalues -- 2.16351 2.17461 2.18854 2.19671 2.21897 + Beta virt. eigenvalues -- 2.23174 2.23479 2.24616 2.25928 2.26685 + Beta virt. eigenvalues -- 2.27387 2.29540 2.30263 2.30590 2.32773 + Beta virt. eigenvalues -- 2.33475 2.34034 2.34548 2.35741 2.36050 + Beta virt. eigenvalues -- 2.38382 2.39700 2.40419 2.40859 2.41407 + Beta virt. eigenvalues -- 2.42579 2.43056 2.44184 2.45828 2.49143 + Beta virt. eigenvalues -- 2.49287 2.50151 2.51305 2.52790 2.56007 + Beta virt. eigenvalues -- 2.57151 2.57809 2.59601 2.61857 2.62607 + Beta virt. eigenvalues -- 2.63276 2.65156 2.65717 2.67138 2.68595 + Beta virt. eigenvalues -- 2.68659 2.70514 2.71555 2.72723 2.73767 + Beta virt. eigenvalues -- 2.74609 2.74702 2.75333 2.76545 2.79065 + Beta virt. eigenvalues -- 2.82632 2.82878 2.84666 2.86200 2.88008 + Beta virt. eigenvalues -- 2.89591 2.91531 2.95079 2.95330 2.96116 + Beta virt. eigenvalues -- 2.96976 2.97077 2.97721 2.98995 3.01557 + Beta virt. eigenvalues -- 3.02043 3.07204 3.08100 3.09063 3.09957 + Beta virt. eigenvalues -- 3.11182 3.11606 3.12319 3.13412 3.15879 + Beta virt. eigenvalues -- 3.17224 3.19019 3.22066 3.23606 3.28797 + Beta virt. eigenvalues -- 3.31503 3.47791 3.55978 3.56032 3.67987 + Beta virt. eigenvalues -- 3.95512 4.14964 4.17975 4.21912 4.24957 + Beta virt. eigenvalues -- 4.27026 4.38618 4.41662 4.47572 4.53372 + Beta virt. eigenvalues -- 4.62432 4.78331 5.58143 5.60455 5.61083 + Beta virt. eigenvalues -- 5.61519 5.64413 5.65524 5.66602 7.59351 + Beta virt. eigenvalues -- 34.57967 34.61733 34.75624 42.86179 118.20845 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.566756 0.253792 0.077640 -0.162128 0.075289 0.234059 + 2 C 0.253792 5.004396 0.377722 0.078248 -0.108173 0.032470 + 3 C 0.077640 0.377722 5.038682 0.286229 0.040836 -0.101483 + 4 C -0.162128 0.078248 0.286229 5.276375 0.309477 0.074334 + 5 C 0.075289 -0.108173 0.040836 0.309477 5.052864 0.344371 + 6 C 0.234059 0.032470 -0.101483 0.074334 0.344371 5.083078 + 7 H -0.062798 0.433078 -0.060395 0.013468 -0.001338 0.012599 + 8 H 0.016770 -0.067344 0.446510 -0.077798 0.015436 -0.002131 + 9 C -0.000035 0.009808 -0.080761 0.422531 -0.080227 0.010958 + 10 H 0.000048 -0.000507 0.008314 -0.017994 -0.009430 0.000587 + 11 H 0.000051 0.000503 -0.006838 -0.020076 0.006447 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0.000000 -0.000000 -0.000009 -0.000026 -0.000006 + 13 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000004 + 14 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 + 15 I 0.000009 0.000000 -0.000001 -0.000003 -0.000000 -0.000001 + 16 Br 0.000004 -0.000000 0.000001 0.000000 -0.000000 0.000003 + 17 Ni 0.000034 -0.000004 0.000033 0.000019 -0.000003 0.000026 + 18 N 0.000094 0.000002 0.000088 0.000002 0.000000 0.000000 + 19 C 0.000167 -0.000019 0.000017 0.000001 -0.000000 0.000000 + 20 C -0.000863 -0.000043 0.000042 -0.000001 -0.000000 0.000000 + 21 C -0.000507 0.000090 -0.000403 0.000022 0.000000 0.000000 + 22 C 0.000001 0.000017 -0.000523 0.000167 0.000000 0.000000 + 23 C 0.000052 -0.000006 -0.000456 0.000516 -0.000004 0.000010 + 24 C 0.000010 -0.000004 0.000629 -0.000216 -0.000017 0.000067 + 25 C 0.000000 0.000000 0.000144 -0.000600 0.000022 -0.000030 + 26 C 0.000000 0.000000 0.000016 -0.000321 0.000100 -0.000363 + 27 C 0.000000 0.000000 -0.000001 0.000020 -0.000012 -0.000839 + 28 C 0.000000 0.000000 0.000001 0.000027 -0.000018 0.000142 + 29 N 0.000000 0.000000 -0.000002 0.000067 0.000003 0.000069 + 30 C 0.000282 -0.000001 0.000002 -0.000000 -0.000000 -0.000000 + 31 H 0.001315 -0.000030 0.000010 -0.000000 -0.000000 -0.000000 + 32 H -0.000030 0.000337 -0.000023 -0.000000 0.000000 0.000000 + 33 H 0.000010 -0.000023 0.001047 -0.000214 -0.000000 -0.000000 + 34 H -0.000000 -0.000000 -0.000214 0.000952 -0.000022 0.000008 + 35 H -0.000000 0.000000 -0.000000 -0.000022 0.000146 -0.000025 + 36 H -0.000000 0.000000 -0.000000 0.000008 -0.000025 0.001224 + 37 C -0.000000 -0.000000 -0.000000 0.000002 -0.000002 0.000350 + 38 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 + 39 H 0.000015 -0.000000 0.000000 0.000000 0.000000 -0.000000 + 40 H -0.000075 0.000001 -0.000000 0.000000 -0.000000 0.000000 + 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000008 + 42 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000007 + 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000115 + 37 38 39 40 41 42 + 1 C 0.000300 0.000051 -0.000161 -0.000000 0.000085 -0.000064 + 2 C -0.000006 -0.000005 0.000015 -0.000000 -0.000010 -0.000003 + 3 C -0.000002 0.000000 -0.000000 -0.000000 -0.000004 0.000000 + 4 C -0.000023 0.000000 -0.000000 0.000000 0.000056 0.000001 + 5 C -0.000183 0.000000 0.000000 -0.000000 0.000232 0.000013 + 6 C 0.000535 -0.000001 0.000002 -0.000000 -0.000663 -0.000021 + 7 H -0.000001 -0.000002 0.000016 0.000000 -0.000000 0.000000 + 8 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 + 9 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 10 H -0.000000 0.000000 -0.000000 0.000000 0.000001 0.000000 + 11 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 + 12 H 0.000002 -0.000000 0.000000 -0.000000 -0.000003 -0.000000 + 13 H 0.000012 -0.000000 0.000000 0.000000 -0.000021 0.000001 + 14 H 0.000003 -0.000000 0.000000 0.000000 -0.000024 0.000011 + 15 I -0.000038 -0.000050 0.000339 -0.000009 -0.000080 0.000028 + 16 Br 0.000295 -0.000160 0.000065 -0.000039 0.000029 -0.000192 + 17 Ni 0.000891 0.000168 0.000167 -0.000061 -0.000072 -0.000092 + 18 N -0.000005 0.000012 -0.000147 0.000032 0.000003 0.000012 + 19 C 0.000000 0.000165 0.000008 0.000223 -0.000000 -0.000000 + 20 C 0.000000 0.000013 -0.000048 0.000116 0.000000 0.000000 + 21 C 0.000000 -0.000000 -0.000009 0.000008 0.000000 0.000000 + 22 C 0.000000 -0.000002 0.000000 0.000001 0.000000 0.000000 + 23 C 0.000058 0.000002 0.000016 -0.000006 0.000000 0.000002 + 24 C 0.000017 0.000003 0.000001 -0.000001 -0.000003 -0.000005 + 25 C -0.000058 0.000000 -0.000000 0.000000 -0.000000 0.000000 + 26 C -0.000125 -0.000000 -0.000000 -0.000000 -0.000000 0.000002 + 27 C -0.001801 0.000000 0.000000 -0.000000 0.000032 0.000058 + 28 C 0.000368 0.000000 -0.000000 0.000000 0.000308 0.000286 + 29 N -0.001664 -0.000001 0.000001 -0.000000 0.000022 0.000136 + 30 C -0.000000 -0.000107 0.000174 -0.000200 -0.000000 -0.000000 + 31 H -0.000000 -0.000000 0.000015 -0.000075 -0.000000 -0.000000 + 32 H -0.000000 0.000000 -0.000000 0.000001 0.000000 0.000000 + 33 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 34 H 0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 + 35 H -0.000002 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 36 H 0.000350 -0.000000 -0.000000 0.000000 -0.000008 -0.000007 + 37 C 0.002581 -0.000000 0.000000 -0.000000 -0.000248 -0.000505 + 38 H -0.000000 -0.000401 0.000102 -0.000003 -0.000000 -0.000000 + 39 H 0.000000 0.000102 -0.001260 0.000138 0.000000 0.000000 + 40 H -0.000000 -0.000003 0.000138 -0.000301 0.000000 0.000000 + 41 H -0.000248 -0.000000 0.000000 0.000000 -0.000335 0.000153 + 42 H -0.000505 -0.000000 0.000000 0.000000 0.000153 0.000214 + 43 H 0.000307 -0.000000 0.000000 -0.000000 -0.000063 -0.000071 + 43 + 1 C 0.000006 + 2 C -0.000001 + 3 C -0.000000 + 4 C 0.000009 + 5 C 0.000001 + 6 C -0.000063 + 7 H -0.000000 + 8 H -0.000000 + 9 C 0.000000 + 10 H 0.000000 + 11 H 0.000000 + 12 H -0.000001 + 13 H -0.000009 + 14 H -0.000010 + 15 I -0.000006 + 16 Br -0.000063 + 17 Ni -0.000051 + 18 N -0.000000 + 19 C 0.000000 + 20 C -0.000000 + 21 C -0.000000 + 22 C -0.000000 + 23 C -0.000002 + 24 C -0.000010 + 25 C 0.000004 + 26 C 0.000011 + 27 C 0.000268 + 28 C 0.000125 + 29 N 0.000025 + 30 C 0.000000 + 31 H 0.000000 + 32 H -0.000000 + 33 H 0.000000 + 34 H -0.000000 + 35 H -0.000000 + 36 H -0.000115 + 37 C 0.000307 + 38 H -0.000000 + 39 H 0.000000 + 40 H -0.000000 + 41 H -0.000063 + 42 H -0.000071 + 43 H -0.000471 + Mulliken charges and spin densities: + 1 2 + 1 C -0.192049 -0.032048 + 2 C 0.048712 -0.083290 + 3 C -0.034106 0.053260 + 4 C -0.105727 -0.113082 + 5 C -0.025600 0.062120 + 6 C 0.030049 -0.101350 + 7 H 0.024152 0.003228 + 8 H 0.000976 -0.003226 + 9 C 0.009613 0.010792 + 10 H 0.042844 -0.000717 + 11 H 0.049417 -0.002238 + 12 H 0.051282 -0.006691 + 13 H 0.006872 -0.003231 + 14 H 0.053185 0.004866 + 15 I -0.113177 -0.138304 + 16 Br -0.566821 0.034015 + 17 Ni 0.349105 1.231908 + 18 N -0.253571 0.050456 + 19 C -0.034110 -0.007873 + 20 C -0.035085 0.006387 + 21 C 0.066450 -0.007456 + 22 C -0.069896 0.004616 + 23 C 0.131804 -0.004445 + 24 C 0.142750 -0.001805 + 25 C -0.066868 0.002713 + 26 C 0.063613 -0.004381 + 27 C -0.032465 0.004224 + 28 C -0.028940 -0.005544 + 29 N -0.227855 0.043212 + 30 C 0.040301 0.002355 + 31 H 0.031672 0.000516 + 32 H 0.037615 0.000317 + 33 H 0.023607 0.000387 + 34 H 0.020847 0.000385 + 35 H 0.034260 0.000151 + 36 H 0.026728 0.000506 + 37 C 0.047713 0.001059 + 38 H 0.112269 -0.000216 + 39 H 0.086709 -0.000565 + 40 H 0.042609 -0.000175 + 41 H 0.055866 -0.000615 + 42 H 0.114033 -0.000042 + 43 H 0.041216 -0.000180 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.192049 -0.032048 + 2 C 0.072864 -0.080062 + 3 C -0.033130 0.050035 + 4 C -0.105727 -0.113082 + 5 C -0.018728 0.058889 + 6 C 0.083233 -0.096484 + 9 C 0.153156 0.001145 + 15 I -0.113177 -0.138304 + 16 Br -0.566821 0.034015 + 17 Ni 0.349105 1.231908 + 18 N -0.253571 0.050456 + 19 C -0.034110 -0.007873 + 20 C -0.003413 0.006904 + 21 C 0.104064 -0.007139 + 22 C -0.046289 0.005003 + 23 C 0.131804 -0.004445 + 24 C 0.142750 -0.001805 + 25 C -0.046021 0.003098 + 26 C 0.097873 -0.004230 + 27 C -0.005737 0.004730 + 28 C -0.028940 -0.005544 + 29 N -0.227855 0.043212 + 30 C 0.281888 0.001400 + 37 C 0.258827 0.000222 + APT charges: + 1 + 1 C 0.673173 + 2 C -0.217969 + 3 C -0.022075 + 4 C -0.038259 + 5 C -0.008754 + 6 C -0.266618 + 7 H 0.059457 + 8 H 0.025237 + 9 C 0.063622 + 10 H -0.003974 + 11 H -0.012549 + 12 H -0.031763 + 13 H 0.026351 + 14 H 0.082805 + 15 I -0.450820 + 16 Br -0.691971 + 17 Ni 0.605633 + 18 N -0.331940 + 19 C 0.238957 + 20 C -0.142960 + 21 C 0.156671 + 22 C -0.225026 + 23 C 0.220065 + 24 C 0.222276 + 25 C -0.202130 + 26 C 0.139828 + 27 C -0.134813 + 28 C 0.239914 + 29 N -0.358238 + 30 C -0.135855 + 31 H 0.057602 + 32 H 0.049767 + 33 H 0.064738 + 34 H 0.061075 + 35 H 0.048516 + 36 H 0.053320 + 37 C -0.121103 + 38 H 0.092303 + 39 H 0.062172 + 40 H 0.006302 + 41 H 0.038775 + 42 H 0.102149 + 43 H 0.006107 + Sum of APT charges = -0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.673173 + 2 C -0.158511 + 3 C 0.003163 + 4 C -0.038259 + 5 C 0.017597 + 6 C -0.183812 + 9 C 0.015336 + 15 I -0.450820 + 16 Br -0.691971 + 17 Ni 0.605633 + 18 N -0.331940 + 19 C 0.238957 + 20 C -0.085358 + 21 C 0.206438 + 22 C -0.160288 + 23 C 0.220065 + 24 C 0.222276 + 25 C -0.141055 + 26 C 0.188345 + 27 C -0.081493 + 28 C 0.239914 + 29 N -0.358238 + 30 C 0.024922 + 37 C 0.025928 + Electronic spatial extent (au): = 8879.0632 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 8.0210 Y= 4.8081 Z= -4.2287 Tot= 10.2634 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -165.3316 YY= -162.9396 ZZ= -191.5629 + XY= -3.8604 XZ= 15.9779 YZ= -14.4775 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 7.9464 YY= 10.3385 ZZ= -18.2849 + XY= -3.8604 XZ= 15.9779 YZ= -14.4775 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -93.5620 YYY= -8.0447 ZZZ= 7.2234 XYY= -47.8596 + XXY= 3.5927 XXZ= -5.3016 XZZ= -12.7629 YZZ= -16.5129 + YYZ= -18.7103 XYZ= -4.3638 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4960.0360 YYYY= -3504.4997 ZZZZ= -2896.6077 XXXY= 169.0977 + XXXZ= 122.4070 YYYX= 132.2615 YYYZ= -144.0544 ZZZX= 78.1843 + ZZZY= 14.9737 XXYY= -1407.7507 XXZZ= -1343.6816 YYZZ= -1081.3986 + XXYZ= -2.0661 YYXZ= 13.8699 ZZXY= 25.3269 + N-N= 3.693161462436D+03 E-N=-1.972799572405D+04 KE= 5.024859908547D+03 + Exact polarizability: 371.156 -14.182 289.042 6.650 -25.536 266.153 + Approx polarizability: 610.811 -12.015 449.505 8.293 -72.998 433.196 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) -0.08889 -99.92616 -35.65614 -33.33178 + 2 C(13) -0.01946 -21.87448 -7.80536 -7.29654 + 3 C(13) 0.00892 10.02805 3.57826 3.34500 + 4 C(13) -0.02089 -23.48155 -8.37880 -7.83260 + 5 C(13) 0.01224 13.76490 4.91166 4.59148 + 6 C(13) -0.01737 -19.52964 -6.96866 -6.51439 + 7 H(1) 0.00089 3.98123 1.42060 1.32800 + 8 H(1) -0.00091 -4.04854 -1.44462 -1.35045 + 9 C(13) 0.00505 5.67645 2.02550 1.89346 + 10 H(1) -0.00036 -1.60318 -0.57206 -0.53476 + 11 H(1) -0.00111 -4.96923 -1.77315 -1.65756 + 12 H(1) -0.00268 -11.96079 -4.26791 -3.98969 + 13 H(1) -0.00094 -4.21517 -1.50408 -1.40603 + 14 H(1) 0.00163 7.30226 2.60563 2.43577 + 15 I(127) -0.00002 -0.02109 -0.00752 -0.00703 + 16 Br(79) 0.02039 22.90963 8.17472 7.64183 + 17 Ni(61) 0.22073 -88.32154 -31.51532 -29.46089 + 18 N(14) 0.09810 31.69764 11.31051 10.57319 + 19 C(13) -0.00128 -1.43973 -0.51373 -0.48024 + 20 C(13) 0.00475 5.33448 1.90347 1.77939 + 21 C(13) -0.00105 -1.17839 -0.42048 -0.39307 + 22 C(13) 0.00200 2.24814 0.80219 0.74990 + 23 C(13) -0.00320 -3.59802 -1.28386 -1.20017 + 24 C(13) -0.00186 -2.08835 -0.74517 -0.69660 + 25 C(13) 0.00159 1.78620 0.63736 0.59581 + 26 C(13) -0.00050 -0.56416 -0.20131 -0.18818 + 27 C(13) 0.00392 4.40132 1.57050 1.46812 + 28 C(13) -0.00119 -1.34068 -0.47839 -0.44720 + 29 N(14) 0.09570 30.92065 11.03326 10.31402 + 30 C(13) 0.00138 1.55327 0.55424 0.51811 + 31 H(1) 0.00015 0.67611 0.24125 0.22553 + 32 H(1) 0.00010 0.43459 0.15507 0.14496 + 33 H(1) 0.00016 0.71797 0.25619 0.23949 + 34 H(1) 0.00017 0.77420 0.27625 0.25825 + 35 H(1) 0.00005 0.23038 0.08220 0.07685 + 36 H(1) 0.00015 0.67280 0.24007 0.22442 + 37 C(13) 0.00047 0.53258 0.19004 0.17765 + 38 H(1) -0.00007 -0.32662 -0.11655 -0.10895 + 39 H(1) -0.00026 -1.15202 -0.41107 -0.38427 + 40 H(1) -0.00006 -0.28332 -0.10109 -0.09450 + 41 H(1) -0.00020 -0.89649 -0.31989 -0.29904 + 42 H(1) 0.00000 0.00428 0.00153 0.00143 + 43 H(1) -0.00005 -0.20206 -0.07210 -0.06740 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.094528 0.041027 0.053501 + 2 Atom 0.042499 0.002608 -0.045108 + 3 Atom -0.024412 0.009245 0.015167 + 4 Atom 0.051010 -0.017743 -0.033267 + 5 Atom -0.023151 0.007668 0.015483 + 6 Atom 0.050486 -0.037487 -0.012998 + 7 Atom -0.001057 -0.005774 0.006831 + 8 Atom -0.001146 -0.000968 0.002114 + 9 Atom 0.000345 -0.000227 -0.000118 + 10 Atom -0.000171 -0.000030 0.000201 + 11 Atom -0.000311 0.000278 0.000033 + 12 Atom -0.000207 -0.000014 0.000221 + 13 Atom -0.001011 0.002037 -0.001025 + 14 Atom -0.001855 0.009274 -0.007419 + 15 Atom -0.059014 0.026518 0.032496 + 16 Atom -0.059554 0.149310 -0.089756 + 17 Atom -0.240232 0.842471 -0.602240 + 18 Atom -0.065669 0.067356 -0.001687 + 19 Atom 0.000800 0.004535 -0.005335 + 20 Atom -0.005035 0.004580 0.000455 + 21 Atom 0.001767 0.002652 -0.004420 + 22 Atom -0.002794 0.002861 -0.000067 + 23 Atom 0.006944 0.003381 -0.010325 + 24 Atom 0.010253 -0.003585 -0.006669 + 25 Atom 0.004366 -0.001597 -0.002770 + 26 Atom 0.005272 -0.002225 -0.003047 + 27 Atom 0.005797 -0.002803 -0.002994 + 28 Atom 0.012291 -0.006162 -0.006129 + 29 Atom 0.109074 -0.053138 -0.055936 + 30 Atom 0.005114 -0.000761 -0.004352 + 31 Atom -0.000819 0.001148 -0.000329 + 32 Atom -0.000364 0.000612 -0.000248 + 33 Atom 0.000187 0.000688 -0.000876 + 34 Atom 0.001659 -0.000496 -0.001164 + 35 Atom 0.001512 -0.000711 -0.000801 + 36 Atom 0.002054 -0.001147 -0.000907 + 37 Atom 0.001447 -0.003090 0.001643 + 38 Atom 0.008493 -0.001098 -0.007395 + 39 Atom 0.003036 -0.003624 0.000588 + 40 Atom 0.001179 0.000425 -0.001604 + 41 Atom 0.001356 0.001879 -0.003235 + 42 Atom -0.003474 -0.005180 0.008654 + 43 Atom 0.000615 -0.001360 0.000745 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.053295 0.060336 0.020634 + 2 Atom -0.007001 -0.013448 -0.050311 + 3 Atom 0.006690 0.001565 0.031014 + 4 Atom -0.018310 -0.020760 -0.080359 + 5 Atom 0.004802 0.010777 0.034449 + 6 Atom -0.019737 -0.013785 -0.062879 + 7 Atom 0.002806 -0.007825 0.002158 + 8 Atom 0.001171 -0.002614 0.000841 + 9 Atom -0.000534 -0.000744 -0.000470 + 10 Atom 0.000240 -0.000814 0.000382 + 11 Atom -0.000500 0.000223 0.000353 + 12 Atom -0.000849 -0.000899 -0.000049 + 13 Atom -0.003075 0.000939 0.001275 + 14 Atom -0.010490 0.001875 0.004903 + 15 Atom -0.006610 0.004256 0.015863 + 16 Atom 0.001131 -0.096176 -0.208130 + 17 Atom 0.700164 0.882495 -1.337603 + 18 Atom 0.025628 -0.018698 -0.080531 + 19 Atom -0.005845 0.006582 -0.015641 + 20 Atom -0.000368 0.000056 -0.002751 + 21 Atom 0.001385 0.000712 -0.006920 + 22 Atom 0.002801 -0.001868 -0.001718 + 23 Atom 0.008426 -0.003832 -0.012943 + 24 Atom 0.009878 -0.001335 -0.009048 + 25 Atom 0.003134 -0.000803 0.000259 + 26 Atom 0.001644 0.001107 -0.003209 + 27 Atom 0.000851 0.002149 0.000882 + 28 Atom -0.003145 0.009347 -0.007429 + 29 Atom 0.033637 0.009165 0.009881 + 30 Atom -0.005268 0.003950 -0.003512 + 31 Atom -0.001163 0.000762 -0.001733 + 32 Atom 0.000302 -0.000109 -0.001078 + 33 Atom 0.001931 -0.000938 -0.001251 + 34 Atom 0.001828 -0.000850 -0.000711 + 35 Atom 0.000353 0.000066 -0.000318 + 36 Atom -0.000521 0.001429 -0.000397 + 37 Atom -0.003124 0.005352 -0.006218 + 38 Atom -0.010275 0.001130 -0.001564 + 39 Atom -0.003216 0.005859 -0.002816 + 40 Atom -0.002969 0.001463 -0.001498 + 41 Atom -0.005457 0.003589 -0.004512 + 42 Atom -0.002194 0.007039 -0.005968 + 43 Atom -0.001316 0.002792 -0.001652 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.1276 -17.121 -6.109 -5.711 0.9250 -0.2582 -0.2788 + 1 C(13) Bbb 0.0259 3.473 1.239 1.158 0.0252 0.7737 -0.6331 + Bcc 0.1017 13.649 4.870 4.553 0.3792 0.5785 0.7222 + + Baa -0.0788 -10.576 -3.774 -3.528 0.1236 0.5293 0.8394 + 2 C(13) Bbb 0.0343 4.599 1.641 1.534 -0.1228 0.8475 -0.5164 + Bcc 0.0445 5.977 2.133 1.994 0.9847 0.0392 -0.1697 + + Baa -0.0268 -3.597 -1.283 -1.200 0.8934 -0.3765 0.2449 + 3 C(13) Bbb -0.0170 -2.285 -0.815 -0.762 0.4415 0.6354 -0.6335 + Bcc 0.0438 5.882 2.099 1.962 0.0829 0.6742 0.7339 + + Baa -0.1110 -14.891 -5.313 -4.967 0.1684 0.6624 0.7300 + 4 C(13) Bbb 0.0550 7.382 2.634 2.462 -0.4708 0.7047 -0.5308 + Bcc 0.0560 7.509 2.679 2.505 0.8660 0.2543 -0.4305 + + Baa -0.0277 -3.714 -1.325 -1.239 0.7812 0.3780 -0.4968 + 5 C(13) Bbb -0.0203 -2.730 -0.974 -0.911 -0.6043 0.6573 -0.4502 + Bcc 0.0480 6.444 2.300 2.150 0.1563 0.6520 0.7420 + + Baa -0.0933 -12.521 -4.468 -4.177 0.1646 0.7627 0.6254 + 6 C(13) Bbb 0.0386 5.179 1.848 1.728 -0.1159 -0.6147 0.7802 + Bcc 0.0547 7.342 2.620 2.449 0.9795 -0.2009 -0.0128 + + Baa -0.0093 -4.988 -1.780 -1.664 -0.5997 0.7023 -0.3837 + 7 H(1) Bbb -0.0023 -1.232 -0.440 -0.411 0.6078 0.7116 0.3524 + Bcc 0.0117 6.220 2.219 2.075 -0.5205 0.0219 0.8536 + + Baa -0.0034 -1.831 -0.653 -0.611 0.7497 -0.5032 0.4297 + 8 H(1) Bbb -0.0001 -0.075 -0.027 -0.025 0.4589 0.8633 0.2102 + Bcc 0.0036 1.905 0.680 0.636 -0.4767 0.0396 0.8782 + + Baa -0.0012 -0.158 -0.056 -0.053 0.5114 0.5933 0.6217 + 9 C(13) Bbb 0.0003 0.035 0.012 0.012 -0.1991 0.7856 -0.5859 + Bcc 0.0009 0.123 0.044 0.041 0.8360 -0.1759 -0.5199 + + Baa -0.0010 -0.538 -0.192 -0.179 0.6950 -0.4033 0.5952 + 10 H(1) Bbb 0.0001 0.070 0.025 0.023 0.4299 0.8967 0.1056 + Bcc 0.0009 0.468 0.167 0.156 -0.5763 0.1824 0.7966 + + Baa -0.0008 -0.412 -0.147 -0.137 0.7515 0.5016 -0.4284 + 11 H(1) Bbb 0.0001 0.070 0.025 0.023 0.5494 -0.1165 0.8274 + Bcc 0.0006 0.342 0.122 0.114 -0.3652 0.8572 0.3631 + + Baa -0.0013 -0.705 -0.251 -0.235 0.7419 0.4985 0.4484 + 12 H(1) Bbb 0.0001 0.076 0.027 0.025 -0.0985 0.7425 -0.6626 + Bcc 0.0012 0.629 0.224 0.210 0.6632 -0.4474 -0.5999 + + Baa -0.0037 -1.991 -0.710 -0.664 0.7237 0.4926 -0.4833 + 13 H(1) Bbb -0.0003 -0.152 -0.054 -0.051 0.4749 0.1528 0.8667 + Bcc 0.0040 2.144 0.765 0.715 -0.5008 0.8567 0.1234 + + Baa -0.0121 -6.466 -2.307 -2.157 -0.5758 -0.4403 0.6889 + 14 H(1) Bbb -0.0039 -2.094 -0.747 -0.698 0.6548 0.2563 0.7110 + Bcc 0.0160 8.560 3.055 2.855 -0.4896 0.8605 0.1407 + + Baa -0.0599 -6.434 -2.296 -2.146 0.9943 0.0873 -0.0608 + 15 I(127) Bbb 0.0142 1.526 0.545 0.509 -0.1060 0.7634 -0.6371 + Bcc 0.0457 4.908 1.751 1.637 -0.0092 0.6400 0.7683 + + Baa -0.2475 -33.202 -11.847 -11.075 0.4108 0.4225 0.8079 + 16 Br(79) Bbb -0.0298 -3.991 -1.424 -1.331 0.8992 -0.3341 -0.2825 + Bcc 0.2773 37.193 13.271 12.406 0.1505 0.8425 -0.5172 + + Baa -2.0800 99.343 35.448 33.137 -0.5200 0.4554 0.7227 + 17 Ni(61) Bbb 0.4247 -20.284 -7.238 -6.766 0.8483 0.1765 0.4992 + Bcc 1.6553 -79.059 -28.210 -26.371 0.0998 0.8726 -0.4780 + + Baa -0.0711 -2.740 -0.978 -0.914 0.9825 -0.0858 0.1653 + 18 N(14) Bbb -0.0546 -2.108 -0.752 -0.703 -0.0894 0.5617 0.8225 + Bcc 0.1257 4.848 1.730 1.617 0.1634 0.8229 -0.5442 + + Baa -0.0170 -2.284 -0.815 -0.762 -0.1180 0.5620 0.8187 + 19 C(13) Bbb -0.0029 -0.386 -0.138 -0.129 0.9033 0.4032 -0.1465 + Bcc 0.0199 2.670 0.953 0.891 -0.4124 0.7222 -0.5553 + + Baa -0.0050 -0.678 -0.242 -0.226 0.9991 0.0412 0.0104 + 20 C(13) Bbb -0.0009 -0.123 -0.044 -0.041 -0.0277 0.4459 0.8947 + Bcc 0.0060 0.801 0.286 0.267 -0.0322 0.8942 -0.4466 + + Baa -0.0088 -1.184 -0.422 -0.395 -0.1252 0.5234 0.8428 + 21 C(13) Bbb 0.0018 0.243 0.087 0.081 0.9798 -0.0682 0.1879 + Bcc 0.0070 0.941 0.336 0.314 0.1558 0.8494 -0.5043 + + Baa -0.0043 -0.573 -0.204 -0.191 0.9130 -0.2894 0.2875 + 22 C(13) Bbb -0.0008 -0.107 -0.038 -0.036 -0.1153 0.4930 0.8623 + Bcc 0.0051 0.680 0.243 0.227 0.3913 0.8205 -0.4168 + + Baa -0.0182 -2.438 -0.870 -0.813 -0.0477 0.5280 0.8479 + 23 C(13) Bbb -0.0003 -0.045 -0.016 -0.015 0.7805 -0.5101 0.3615 + Bcc 0.0185 2.483 0.886 0.828 0.6234 0.6790 -0.3877 + + Baa -0.0156 -2.092 -0.747 -0.698 -0.2327 0.7001 0.6751 + 24 C(13) Bbb -0.0012 -0.155 -0.055 -0.052 0.5147 -0.5003 0.6963 + Bcc 0.0167 2.247 0.802 0.750 0.8252 0.5095 -0.2439 + + Baa -0.0034 -0.461 -0.164 -0.154 -0.3363 0.6668 -0.6651 + 25 C(13) Bbb -0.0023 -0.312 -0.111 -0.104 -0.2087 0.6359 0.7430 + Bcc 0.0058 0.773 0.276 0.258 0.9183 0.3887 -0.0746 + + Baa -0.0062 -0.831 -0.297 -0.277 -0.1654 0.6607 0.7322 + 26 C(13) Bbb 0.0006 0.074 0.026 0.025 -0.0946 0.7284 -0.6786 + Bcc 0.0056 0.757 0.270 0.253 0.9817 0.1816 0.0580 + + Baa -0.0039 -0.527 -0.188 -0.176 -0.1348 -0.5464 0.8266 + 27 C(13) Bbb -0.0025 -0.333 -0.119 -0.111 -0.2185 0.8301 0.5131 + Bcc 0.0064 0.860 0.307 0.287 0.9665 0.1114 0.2313 + + Baa -0.0145 -1.940 -0.692 -0.647 -0.1958 0.6121 0.7661 + 28 C(13) Bbb -0.0032 -0.432 -0.154 -0.144 0.4456 0.7515 -0.4865 + Bcc 0.0177 2.371 0.846 0.791 0.8735 -0.2462 0.4199 + + Baa -0.0663 -2.556 -0.912 -0.853 -0.1141 0.7669 -0.6315 + 29 N(14) Bbb -0.0502 -1.936 -0.691 -0.646 -0.1734 0.6105 0.7728 + Bcc 0.1165 4.492 1.603 1.498 0.9782 0.1977 0.0633 + + Baa -0.0066 -0.881 -0.314 -0.294 -0.0981 0.4487 0.8883 + 30 C(13) Bbb -0.0035 -0.472 -0.168 -0.157 0.5945 0.7422 -0.3092 + Bcc 0.0101 1.353 0.483 0.451 0.7981 -0.4978 0.3396 + + Baa -0.0015 -0.787 -0.281 -0.262 0.0405 0.5634 0.8252 + 31 H(1) Bbb -0.0013 -0.720 -0.257 -0.240 0.9334 0.2734 -0.2324 + Bcc 0.0028 1.507 0.538 0.503 -0.3565 0.7797 -0.5148 + + Baa -0.0010 -0.528 -0.188 -0.176 -0.1344 0.5706 0.8102 + 32 H(1) Bbb -0.0004 -0.218 -0.078 -0.073 0.9755 -0.0675 0.2094 + Bcc 0.0014 0.746 0.266 0.249 0.1742 0.8185 -0.5475 + + Baa -0.0016 -0.863 -0.308 -0.288 -0.3756 0.6648 0.6457 + 33 H(1) Bbb -0.0014 -0.743 -0.265 -0.248 0.7020 -0.2508 0.6666 + Bcc 0.0030 1.607 0.573 0.536 0.6050 0.7037 -0.3725 + + Baa -0.0017 -0.902 -0.322 -0.301 -0.2595 0.7554 0.6016 + 34 H(1) Bbb -0.0013 -0.694 -0.248 -0.232 0.4866 -0.4358 0.7571 + Bcc 0.0030 1.596 0.569 0.532 0.8342 0.4893 -0.2545 + + Baa -0.0011 -0.591 -0.211 -0.197 -0.1098 0.6791 0.7258 + 35 H(1) Bbb -0.0005 -0.245 -0.087 -0.082 -0.1058 0.7181 -0.6879 + Bcc 0.0016 0.836 0.298 0.279 0.9883 0.1523 0.0071 + + Baa -0.0016 -0.840 -0.300 -0.280 -0.2671 0.4611 0.8462 + 36 H(1) Bbb -0.0012 -0.619 -0.221 -0.206 0.3093 0.8727 -0.3778 + Bcc 0.0027 1.459 0.520 0.487 0.9127 -0.1608 0.3757 + + Baa -0.0074 -0.995 -0.355 -0.332 -0.0774 0.8000 0.5950 + 37 C(13) Bbb -0.0029 -0.383 -0.137 -0.128 0.8150 0.3946 -0.4244 + Bcc 0.0103 1.378 0.492 0.460 0.5743 -0.4521 0.6825 + + Baa -0.0083 -4.429 -1.580 -1.477 0.3494 0.6457 0.6790 + 38 H(1) Bbb -0.0069 -3.670 -1.309 -1.224 -0.4162 -0.5423 0.7299 + Bcc 0.0152 8.099 2.890 2.701 0.8395 -0.5376 0.0793 + + Baa -0.0051 -2.705 -0.965 -0.902 0.1378 0.9362 0.3232 + 39 H(1) Bbb -0.0041 -2.214 -0.790 -0.738 -0.6650 -0.1544 0.7307 + Bcc 0.0092 4.919 1.755 1.641 0.7340 -0.3156 0.6013 + + Baa -0.0024 -1.289 -0.460 -0.430 0.1661 0.5902 0.7900 + 40 H(1) Bbb -0.0021 -1.116 -0.398 -0.372 0.6895 0.5032 -0.5209 + Bcc 0.0045 2.406 0.858 0.802 0.7050 -0.6312 0.3234 + + Baa -0.0059 -3.150 -1.124 -1.051 -0.1105 0.4393 0.8915 + 41 H(1) Bbb -0.0037 -1.996 -0.712 -0.666 0.7778 0.5966 -0.1976 + Bcc 0.0096 5.146 1.836 1.716 -0.6187 0.6716 -0.4077 + + Baa -0.0075 -4.022 -1.435 -1.342 -0.3305 0.8299 0.4495 + 42 H(1) Bbb -0.0064 -3.436 -1.226 -1.146 0.8600 0.4610 -0.2188 + Bcc 0.0140 7.459 2.661 2.488 0.3888 -0.3143 0.8661 + + Baa -0.0023 -1.243 -0.444 -0.415 -0.3103 0.6910 0.6529 + 43 H(1) Bbb -0.0019 -1.029 -0.367 -0.343 0.6974 0.6322 -0.3376 + Bcc 0.0043 2.272 0.811 0.758 0.6460 -0.3506 0.6780 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Nov 9 18:08:07 2023, MaxMem= 4718592000 cpu: 24.0 elap: 0.8 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral second derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 2nd derivatives to the Hessian. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 26565 NPrTT= 103321 LenC2= 24480 LenP2D= 63959. + LDataN: DoStor=T MaxTD1= 9 Len= 602 + Leave Link 701 at Thu Nov 9 18:08:10 2023, MaxMem= 4718592000 cpu: 94.5 elap: 2.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Nov 9 18:08:10 2023, MaxMem= 4718592000 cpu: 0.4 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Leave Link 703 at Thu Nov 9 18:11:23 2023, MaxMem= 4718592000 cpu: 6887.4 elap: 193.6 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l716.exe) + Dipole = 3.15571638D+00 1.89165803D+00-1.66371789D+00 + Polarizability= 3.71156145D+02-1.41822101D+01 2.89042007D+02 + 6.64957014D+00-2.55361907D+01 2.66152545D+02 + Full mass-weighted force constant matrix: + Low frequencies --- -66.0275 -4.7072 -0.0008 0.0043 0.0063 3.9025 + Low frequencies --- 4.1607 18.0084 32.4585 + ****** 1 imaginary frequencies (negative Signs) ****** + Diagonal vibrational polarizability: + 68.8812184 133.3667165 138.3175011 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- -66.0252 17.9454 32.4547 + Red. masses -- 6.6029 6.0698 6.3384 + Frc consts -- 0.0170 0.0012 0.0039 + IR Inten -- 19.3155 0.5697 0.3246 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.21 -0.11 -0.08 -0.03 0.00 -0.04 -0.00 -0.05 0.01 + 2 6 -0.17 -0.07 -0.05 -0.10 0.05 -0.05 0.01 -0.05 0.01 + 3 6 -0.14 0.03 0.08 -0.09 0.13 -0.08 0.02 -0.04 0.04 + 4 6 -0.12 0.09 0.15 -0.01 0.18 -0.09 0.01 -0.04 0.07 + 5 6 -0.14 0.07 0.12 0.05 0.13 -0.08 -0.00 -0.04 0.05 + 6 6 -0.17 -0.03 0.02 0.04 0.04 -0.06 -0.01 -0.04 0.03 + 7 1 -0.19 -0.14 -0.12 -0.16 0.01 -0.04 0.02 -0.06 -0.00 + 8 1 -0.13 0.05 0.11 -0.14 0.17 -0.09 0.03 -0.04 0.05 + 9 6 -0.11 0.16 0.22 -0.00 0.29 -0.10 0.02 -0.02 0.10 + 10 1 -0.06 0.21 0.34 0.06 0.28 -0.17 0.02 -0.01 0.13 + 11 1 -0.08 0.06 0.22 -0.01 0.38 -0.09 0.04 -0.03 0.11 + 12 1 -0.17 0.25 0.16 -0.05 0.28 -0.05 -0.01 -0.01 0.10 + 13 1 -0.12 0.12 0.18 0.11 0.16 -0.09 -0.01 -0.03 0.07 + 14 1 -0.18 -0.06 -0.02 0.09 -0.00 -0.06 -0.02 -0.04 0.02 + 15 53 0.03 -0.01 -0.03 -0.01 -0.07 0.05 0.01 -0.07 -0.01 + 16 35 -0.01 -0.08 0.02 -0.03 0.07 -0.02 -0.01 0.10 -0.03 + 17 28 0.04 0.06 0.06 -0.01 0.00 -0.00 -0.00 -0.00 -0.03 + 18 7 0.04 0.01 -0.02 0.04 -0.01 -0.01 -0.01 0.01 -0.02 + 19 6 0.04 0.02 -0.00 0.07 0.00 -0.04 -0.02 0.03 0.04 + 20 6 0.03 0.02 -0.01 0.10 0.00 -0.03 -0.05 0.12 0.19 + 21 6 0.03 0.01 -0.03 0.11 -0.01 0.00 -0.06 0.19 0.27 + 22 6 0.04 0.00 -0.05 0.09 -0.03 0.03 -0.05 0.14 0.19 + 23 6 0.04 0.00 -0.05 0.05 -0.03 0.01 -0.02 0.05 0.04 + 24 6 0.05 -0.00 -0.06 0.03 -0.05 0.03 -0.00 0.00 -0.03 + 25 6 0.05 -0.01 -0.07 0.03 -0.08 0.05 0.01 -0.04 -0.10 + 26 6 0.05 -0.00 -0.06 0.01 -0.10 0.06 0.02 -0.08 -0.15 + 27 6 0.05 0.00 -0.06 -0.03 -0.09 0.05 0.03 -0.07 -0.13 + 28 6 0.05 0.00 -0.05 -0.03 -0.06 0.02 0.02 -0.02 -0.07 + 29 7 0.05 -0.00 -0.06 -0.00 -0.05 0.01 0.00 0.00 -0.03 + 30 6 0.04 0.02 0.02 0.06 0.01 -0.08 -0.01 -0.04 -0.05 + 31 1 0.03 0.03 0.01 0.12 0.01 -0.05 -0.06 0.15 0.24 + 32 1 0.03 0.01 -0.03 0.13 -0.02 0.01 -0.09 0.26 0.39 + 33 1 0.04 -0.00 -0.07 0.09 -0.05 0.05 -0.06 0.18 0.26 + 34 1 0.05 -0.01 -0.07 0.06 -0.09 0.06 0.00 -0.05 -0.12 + 35 1 0.05 -0.00 -0.06 0.01 -0.12 0.08 0.03 -0.12 -0.20 + 36 1 0.05 0.01 -0.05 -0.05 -0.10 0.06 0.04 -0.09 -0.16 + 37 6 0.05 0.03 -0.03 -0.07 -0.06 0.01 0.02 -0.00 -0.04 + 38 1 0.07 -0.02 0.01 0.02 0.05 -0.06 -0.05 -0.03 -0.05 + 39 1 0.01 0.06 -0.01 0.09 -0.02 -0.06 0.08 -0.06 -0.06 + 40 1 0.04 0.03 0.08 0.06 0.01 -0.15 -0.05 -0.08 -0.11 + 41 1 0.00 0.02 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0.48 + 13 1 -0.02 -0.01 -0.00 0.05 0.03 0.02 -0.03 -0.03 -0.01 + 14 1 -0.05 -0.08 -0.13 0.05 0.03 0.03 -0.03 -0.02 -0.02 + 15 53 -0.02 0.01 -0.09 0.01 0.03 0.01 -0.01 -0.01 0.01 + 16 35 0.11 0.15 0.08 -0.04 -0.02 -0.00 0.02 -0.02 -0.00 + 17 28 -0.01 -0.08 -0.00 -0.02 -0.00 0.01 0.01 0.01 -0.01 + 18 7 -0.04 -0.07 0.04 -0.02 -0.01 0.01 0.01 0.01 -0.02 + 19 6 -0.05 -0.08 0.04 -0.02 0.00 0.02 0.01 0.01 -0.03 + 20 6 -0.06 -0.10 -0.01 -0.01 -0.01 0.00 0.01 0.02 -0.01 + 21 6 -0.06 -0.12 -0.06 -0.01 -0.04 -0.03 0.01 0.03 0.01 + 22 6 -0.05 -0.10 -0.05 -0.01 -0.04 -0.04 0.01 0.03 0.02 + 23 6 -0.04 -0.07 0.00 -0.01 -0.03 -0.02 0.01 0.02 0.00 + 24 6 -0.03 -0.05 0.01 -0.01 -0.04 -0.04 0.00 0.02 0.01 + 25 6 -0.04 0.01 0.06 0.01 -0.10 -0.11 -0.00 0.05 0.04 + 26 6 -0.04 0.02 0.06 0.02 -0.11 -0.13 -0.00 0.05 0.05 + 27 6 -0.01 -0.04 0.01 0.01 -0.06 -0.08 -0.00 0.03 0.02 + 28 6 -0.00 -0.08 -0.03 -0.01 -0.00 -0.00 0.00 0.01 -0.01 + 29 7 -0.01 -0.09 -0.02 -0.02 0.01 0.01 0.01 0.01 -0.01 + 30 6 -0.05 -0.05 0.10 -0.02 0.02 0.06 0.01 -0.00 -0.06 + 31 1 -0.07 -0.11 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.02 + 32 1 -0.07 -0.14 -0.10 -0.01 -0.05 -0.05 0.01 0.04 0.03 + 33 1 -0.05 -0.10 -0.09 -0.00 -0.06 -0.07 0.01 0.04 0.04 + 34 1 -0.06 0.05 0.10 0.01 -0.14 -0.16 -0.00 0.06 0.06 + 35 1 -0.05 0.06 0.09 0.03 -0.17 -0.20 -0.01 0.07 0.07 + 36 1 -0.01 -0.03 0.00 0.02 -0.07 -0.09 -0.01 0.03 0.03 + 37 6 0.01 -0.12 -0.06 -0.02 0.05 0.05 0.01 -0.01 -0.03 + 38 1 -0.01 -0.06 0.10 -0.01 0.04 0.07 0.00 -0.02 -0.06 + 39 1 -0.11 -0.03 0.10 -0.04 0.01 0.08 0.03 0.01 -0.07 + 40 1 -0.04 -0.03 0.15 -0.01 0.03 0.05 0.01 -0.01 -0.05 + 41 1 -0.11 -0.06 -0.13 -0.09 0.04 0.08 0.01 -0.00 -0.05 + 42 1 0.06 -0.07 0.06 0.01 0.10 0.09 0.01 -0.02 -0.02 + 43 1 0.08 -0.24 -0.14 0.01 0.04 0.03 0.01 -0.03 -0.03 + 7 8 9 + A A A + Frequencies -- 70.3537 77.4965 82.6431 + Red. masses -- 5.5817 3.6799 5.4057 + Frc consts -- 0.0163 0.0130 0.0218 + IR Inten -- 4.2213 0.4774 4.5292 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.05 -0.03 -0.01 0.02 -0.02 0.00 0.01 -0.03 -0.04 + 2 6 -0.06 -0.01 -0.01 0.03 0.01 0.04 0.01 -0.06 -0.06 + 3 6 -0.06 -0.02 -0.04 0.04 0.03 0.06 0.01 -0.05 -0.04 + 4 6 -0.06 -0.05 -0.09 0.03 0.01 0.04 0.02 0.01 0.02 + 5 6 -0.04 -0.04 -0.06 0.01 -0.04 -0.03 0.02 0.02 0.03 + 6 6 -0.03 -0.03 -0.02 0.01 -0.05 -0.04 0.02 0.00 0.01 + 7 1 -0.07 -0.01 0.00 0.05 0.04 0.06 0.00 -0.08 -0.09 + 8 1 -0.08 -0.02 -0.05 0.06 0.07 0.10 0.01 -0.07 -0.05 + 9 6 -0.07 -0.10 -0.16 0.04 0.04 0.09 0.04 0.06 0.08 + 10 1 -0.15 -0.25 -0.50 0.07 0.08 0.17 0.06 0.07 0.10 + 11 1 -0.09 0.23 -0.13 0.07 -0.03 0.09 0.08 0.06 0.10 + 12 1 -0.00 -0.35 0.08 -0.00 0.11 0.04 -0.02 0.08 0.11 + 13 1 -0.04 -0.06 -0.09 -0.00 -0.07 -0.05 0.03 0.05 0.08 + 14 1 -0.02 -0.05 -0.03 -0.00 -0.07 -0.06 0.02 0.03 0.03 + 15 53 0.08 -0.02 -0.03 -0.00 0.04 0.06 -0.05 -0.01 0.02 + 16 35 -0.11 0.08 0.00 -0.05 0.00 -0.04 -0.01 0.00 -0.10 + 17 28 0.04 0.01 0.09 0.02 -0.01 0.00 0.04 -0.04 -0.07 + 18 7 0.00 -0.01 0.06 -0.01 0.00 0.01 0.03 -0.01 0.02 + 19 6 -0.02 -0.01 0.09 -0.01 -0.02 -0.02 0.01 0.04 0.14 + 20 6 -0.04 -0.03 0.05 -0.01 -0.04 -0.06 -0.01 0.06 0.16 + 21 6 -0.04 -0.05 -0.02 -0.02 -0.03 -0.05 0.00 -0.01 0.02 + 22 6 -0.02 -0.03 -0.04 -0.02 0.01 -0.01 0.03 -0.06 -0.09 + 23 6 -0.00 -0.01 0.01 -0.01 0.02 0.02 0.04 -0.05 -0.06 + 24 6 0.01 0.01 0.01 -0.01 0.03 0.02 0.04 -0.03 -0.05 + 25 6 0.01 0.04 0.03 -0.02 0.06 0.05 0.03 0.01 -0.00 + 26 6 0.01 0.05 0.04 0.00 0.02 -0.01 0.01 0.09 0.08 + 27 6 0.03 0.03 0.02 0.03 -0.06 -0.09 0.01 0.11 0.10 + 28 6 0.04 -0.01 -0.01 0.03 -0.08 -0.10 0.02 0.04 0.03 + 29 7 0.03 -0.01 -0.01 0.02 -0.03 -0.04 0.04 -0.02 -0.04 + 30 6 -0.01 -0.01 0.16 -0.01 -0.02 -0.03 0.01 0.09 0.27 + 31 1 -0.05 -0.04 0.07 -0.02 -0.07 -0.09 -0.02 0.11 0.27 + 32 1 -0.06 -0.06 -0.06 -0.02 -0.04 -0.08 -0.01 -0.01 0.01 + 33 1 -0.02 -0.05 -0.10 -0.02 0.02 -0.01 0.04 -0.11 -0.19 + 34 1 -0.01 0.06 0.05 -0.04 0.12 0.11 0.03 0.00 -0.01 + 35 1 0.00 0.08 0.06 -0.00 0.05 0.01 0.00 0.14 0.14 + 36 1 0.03 0.03 0.02 0.05 -0.11 -0.15 -0.01 0.18 0.17 + 37 6 0.04 -0.03 -0.03 0.07 -0.16 -0.17 0.02 0.04 0.03 + 38 1 0.03 0.03 0.18 -0.00 -0.07 -0.05 0.07 0.19 0.33 + 39 1 -0.03 -0.04 0.19 -0.03 0.02 -0.07 -0.03 -0.00 0.37 + 40 1 -0.02 -0.01 0.15 -0.00 -0.01 0.03 0.02 0.08 0.22 + 41 1 0.22 -0.07 -0.01 0.47 -0.23 -0.12 0.15 0.00 0.07 + 42 1 -0.03 -0.12 -0.16 -0.08 -0.37 -0.43 -0.03 -0.01 -0.08 + 43 1 -0.05 0.07 0.06 -0.10 0.07 0.00 -0.05 0.14 0.10 + 10 11 12 + A A A + Frequencies -- 94.6946 99.8246 111.1665 + Red. masses -- 1.4606 4.4866 5.8392 + Frc consts -- 0.0077 0.0263 0.0425 + IR Inten -- 1.4818 0.1293 10.1650 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 0.03 0.02 -0.03 -0.02 -0.02 -0.03 -0.08 -0.08 + 2 6 -0.00 0.00 -0.01 -0.05 -0.05 -0.06 -0.04 -0.12 -0.12 + 3 6 -0.01 -0.01 -0.02 -0.05 -0.03 -0.07 -0.04 -0.10 -0.10 + 4 6 -0.00 0.01 0.01 -0.02 0.01 -0.02 -0.01 -0.02 -0.03 + 5 6 0.01 0.05 0.05 0.00 0.04 0.02 0.01 0.01 0.02 + 6 6 0.01 0.06 0.06 -0.00 0.01 0.02 0.00 -0.02 -0.01 + 7 1 -0.01 -0.01 -0.02 -0.07 -0.08 -0.08 -0.07 -0.18 -0.18 + 8 1 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0.16 -0.33 0.17 0.14 + 13 14 15 + A A A + Frequencies -- 138.2953 151.9229 160.9176 + Red. masses -- 4.8619 3.6427 1.2632 + Frc consts -- 0.0548 0.0495 0.0193 + IR Inten -- 1.0804 2.9407 2.1604 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 -0.09 0.04 0.04 -0.01 0.00 0.01 0.03 0.00 + 2 6 0.02 0.01 0.11 0.01 -0.11 -0.10 0.02 0.02 0.00 + 3 6 0.03 0.07 0.10 0.00 -0.14 -0.14 0.02 0.01 0.01 + 4 6 0.04 -0.01 -0.02 0.05 -0.02 -0.02 0.01 0.01 0.01 + 5 6 0.03 -0.15 -0.14 0.08 0.08 0.10 0.01 0.02 0.02 + 6 6 0.03 -0.17 -0.09 0.07 0.06 0.08 0.01 0.03 0.01 + 7 1 0.01 0.06 0.18 -0.01 -0.18 -0.17 0.03 0.02 -0.00 + 8 1 0.02 0.18 0.19 -0.04 -0.24 -0.25 0.02 0.00 0.00 + 9 6 0.05 0.07 -0.01 0.06 0.03 0.01 0.01 -0.03 -0.01 + 10 1 0.11 0.10 0.00 0.09 0.04 0.02 -0.02 -0.04 -0.01 + 11 1 0.04 0.08 -0.01 0.07 0.03 0.02 -0.00 -0.04 -0.01 + 12 1 -0.00 0.12 -0.02 0.02 0.05 0.02 0.03 -0.04 -0.01 + 13 1 0.03 -0.22 -0.25 0.11 0.17 0.20 -0.00 0.02 0.03 + 14 1 0.05 -0.24 -0.15 0.10 0.11 0.14 0.00 0.04 0.01 + 15 53 -0.01 0.01 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0.06 -0.07 -0.06 0.03 -0.04 -0.01 0.02 -0.04 -0.10 + 34 1 0.01 -0.09 -0.18 -0.04 0.11 0.08 0.02 0.02 0.02 + 35 1 -0.01 0.13 0.02 -0.00 0.14 0.06 0.00 0.00 0.03 + 36 1 -0.01 0.24 0.16 0.07 0.01 -0.06 -0.01 -0.02 -0.01 + 37 6 0.04 0.04 -0.01 0.09 -0.07 -0.08 -0.02 -0.01 -0.03 + 38 1 -0.02 0.02 -0.11 -0.04 0.13 -0.00 0.11 -0.50 -0.23 + 39 1 0.04 0.08 -0.13 0.06 -0.04 0.02 -0.16 0.41 -0.38 + 40 1 0.03 0.06 -0.09 0.00 0.02 -0.16 0.05 0.08 0.52 + 41 1 0.22 0.01 0.01 -0.21 0.03 -0.19 -0.04 0.00 -0.04 + 42 1 -0.03 -0.06 -0.13 0.21 0.04 0.18 -0.01 0.00 -0.02 + 43 1 -0.03 0.15 0.07 0.26 -0.30 -0.25 -0.02 -0.03 -0.03 + 16 17 18 + A A A + Frequencies -- 170.3582 176.5051 183.1708 + Red. masses -- 3.7030 5.0582 4.2652 + Frc consts -- 0.0633 0.0928 0.0843 + IR Inten -- 0.4864 3.2880 4.3011 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 0.15 -0.07 0.04 0.06 -0.10 0.02 -0.05 0.15 + 2 6 0.05 0.15 -0.03 0.08 0.00 -0.12 -0.02 -0.02 0.14 + 3 6 0.06 0.10 0.03 0.08 -0.05 -0.11 -0.03 0.03 0.10 + 4 6 -0.02 0.04 0.03 0.05 -0.04 -0.06 0.02 0.04 0.06 + 5 6 -0.08 0.09 0.01 -0.01 -0.03 -0.10 0.08 0.03 0.11 + 6 6 -0.07 0.14 -0.04 -0.00 0.02 -0.12 0.08 -0.02 0.15 + 7 1 0.11 0.18 -0.05 0.12 0.02 -0.14 -0.07 -0.05 0.16 + 8 1 0.11 0.08 0.05 0.11 -0.07 -0.11 -0.08 0.03 0.07 + 9 6 -0.04 -0.13 0.04 0.08 -0.00 0.11 -0.00 0.03 -0.13 + 10 1 -0.17 -0.17 0.06 0.07 0.03 0.23 0.03 -0.00 -0.25 + 11 1 -0.02 -0.19 0.04 0.21 -0.06 0.15 -0.15 0.09 -0.17 + 12 1 0.06 -0.19 0.02 -0.03 0.06 0.14 0.10 -0.02 -0.16 + 13 1 -0.14 0.06 0.03 -0.05 -0.05 -0.08 0.13 0.05 0.09 + 14 1 -0.13 0.16 -0.06 -0.03 0.03 -0.13 0.12 -0.03 0.17 + 15 53 0.01 -0.00 0.02 -0.04 -0.01 -0.01 -0.03 0.02 -0.02 + 16 35 -0.01 -0.00 -0.00 -0.05 -0.01 0.08 0.02 -0.01 -0.02 + 17 28 -0.03 0.03 -0.00 0.07 0.06 0.02 0.04 0.04 0.04 + 18 7 -0.00 -0.06 -0.03 0.08 -0.01 -0.01 0.05 -0.04 -0.06 + 19 6 -0.01 -0.04 -0.00 0.03 -0.08 -0.00 0.01 -0.05 -0.00 + 20 6 -0.01 0.00 0.08 -0.04 -0.08 -0.03 -0.05 0.00 0.08 + 21 6 -0.01 -0.01 0.06 -0.07 0.02 0.00 -0.06 0.02 0.03 + 22 6 0.01 -0.07 -0.03 -0.01 0.09 0.02 -0.01 -0.01 -0.09 + 23 6 0.01 -0.08 -0.06 0.06 0.05 -0.02 0.04 -0.02 -0.09 + 24 6 0.01 -0.08 -0.06 0.06 0.05 -0.03 0.04 -0.00 -0.06 + 25 6 0.01 -0.06 -0.07 0.08 -0.01 -0.00 0.03 -0.00 0.02 + 26 6 0.00 0.04 0.03 0.02 -0.06 0.03 -0.01 -0.02 0.05 + 27 6 0.01 0.07 0.07 -0.04 -0.02 0.03 -0.05 -0.05 -0.00 + 28 6 0.03 -0.02 -0.00 -0.05 0.03 -0.01 -0.05 -0.03 -0.06 + 29 7 0.02 -0.06 -0.03 0.02 0.06 -0.04 0.00 0.00 -0.07 + 30 6 0.00 -0.08 -0.07 0.07 -0.15 0.08 0.04 -0.13 -0.01 + 31 1 -0.01 0.04 0.13 -0.07 -0.14 -0.05 -0.08 0.02 0.17 + 32 1 -0.01 0.02 0.11 -0.13 0.04 0.02 -0.10 0.05 0.07 + 33 1 0.01 -0.09 -0.06 -0.04 0.17 0.05 -0.01 -0.01 -0.15 + 34 1 0.01 -0.11 -0.12 0.13 -0.03 -0.01 0.07 0.02 0.06 + 35 1 -0.01 0.09 0.06 0.03 -0.11 0.05 -0.01 -0.02 0.12 + 36 1 -0.00 0.14 0.13 -0.08 -0.04 0.05 -0.08 -0.07 0.01 + 37 6 0.06 -0.08 -0.05 -0.15 0.06 -0.04 -0.11 -0.03 -0.10 + 38 1 -0.09 0.12 0.02 0.14 -0.05 0.14 0.00 0.05 0.07 + 39 1 0.16 -0.28 0.08 0.11 -0.26 0.18 0.19 -0.33 0.13 + 40 1 -0.05 -0.16 -0.35 0.01 -0.21 0.01 -0.04 -0.23 -0.25 + 41 1 -0.01 -0.02 -0.14 -0.03 0.03 -0.02 -0.15 -0.01 -0.12 + 42 1 0.09 -0.08 0.04 -0.20 0.05 -0.21 -0.10 0.01 -0.11 + 43 1 0.11 -0.18 -0.11 -0.27 0.12 0.06 -0.14 -0.08 -0.09 + 19 20 21 + A A A + Frequencies -- 195.1829 203.5396 208.2597 + Red. masses -- 5.8649 3.4449 6.0348 + Frc consts -- 0.1316 0.0841 0.1542 + IR Inten -- 2.7543 2.3870 11.8515 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 0.06 -0.05 0.01 0.01 0.02 0.04 0.01 0.08 + 2 6 0.04 0.03 -0.06 0.01 -0.00 0.01 0.00 -0.06 0.00 + 3 6 0.04 -0.01 -0.05 0.01 -0.01 -0.00 -0.02 -0.12 -0.09 + 4 6 0.02 0.00 -0.02 0.02 0.01 0.01 0.01 -0.09 -0.09 + 5 6 -0.01 0.03 -0.01 0.03 0.03 0.04 0.01 -0.12 -0.11 + 6 6 -0.01 0.05 -0.04 0.02 0.02 0.03 0.03 -0.06 -0.02 + 7 1 0.06 0.04 -0.08 0.01 -0.01 -0.00 -0.00 -0.06 0.01 + 8 1 0.06 -0.03 -0.06 0.00 -0.03 -0.03 -0.05 -0.13 -0.12 + 9 6 0.02 -0.04 0.04 0.02 -0.01 -0.01 0.05 0.11 0.08 + 10 1 -0.02 -0.04 0.08 0.01 -0.02 -0.03 0.18 0.19 0.18 + 11 1 0.07 -0.07 0.05 -0.00 -0.01 -0.02 0.17 0.12 0.11 + 12 1 0.02 -0.04 0.05 0.04 -0.03 -0.02 -0.16 0.24 0.12 + 13 1 -0.03 0.04 0.02 0.03 0.04 0.06 0.01 -0.15 -0.14 + 14 1 -0.03 0.07 -0.05 0.02 0.02 0.03 0.05 -0.06 -0.01 + 15 53 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 + 16 35 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.04 -0.00 -0.06 + 17 28 0.16 -0.08 0.11 0.07 -0.00 0.06 -0.03 0.18 0.06 + 18 7 -0.08 0.06 0.06 -0.03 0.02 -0.01 -0.05 0.02 0.08 + 19 6 -0.04 0.11 0.03 -0.02 0.02 -0.04 -0.05 0.01 0.06 + 20 6 -0.00 0.14 0.10 0.02 -0.03 -0.13 -0.04 0.02 0.09 + 21 6 0.03 0.02 -0.03 0.01 0.02 -0.00 -0.02 -0.06 -0.00 + 22 6 0.00 -0.09 -0.13 -0.02 0.07 0.12 -0.01 -0.10 -0.06 + 23 6 -0.06 0.00 -0.01 -0.03 0.02 0.02 -0.03 -0.03 0.04 + 24 6 -0.06 0.02 0.01 -0.03 -0.03 -0.04 -0.03 -0.03 0.05 + 25 6 -0.07 0.05 0.04 -0.01 -0.12 -0.14 -0.02 -0.07 -0.03 + 26 6 -0.05 -0.02 -0.03 -0.04 -0.00 -0.01 -0.00 -0.02 -0.00 + 27 6 -0.03 -0.06 -0.07 -0.06 0.11 0.11 0.02 0.03 0.07 + 28 6 -0.04 -0.01 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consts -- 0.1501 0.2698 0.2505 + IR Inten -- 15.3396 31.2273 3.2745 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.01 -0.03 0.05 0.19 0.17 -0.01 -0.05 -0.05 + 2 6 0.03 -0.00 -0.01 0.00 0.11 0.07 0.01 -0.03 -0.02 + 3 6 0.05 0.03 0.02 -0.06 -0.08 -0.13 0.03 -0.00 0.01 + 4 6 0.05 0.02 0.00 -0.08 -0.09 -0.12 0.04 0.02 0.02 + 5 6 0.03 0.01 -0.02 -0.07 -0.05 -0.08 0.03 0.02 0.02 + 6 6 0.02 -0.00 -0.04 -0.02 0.09 0.06 0.02 -0.02 -0.03 + 7 1 0.05 -0.00 -0.03 0.01 0.15 0.12 0.01 -0.04 -0.04 + 8 1 0.05 0.06 0.04 -0.08 -0.16 -0.20 0.02 0.01 0.01 + 9 6 0.05 -0.03 -0.02 -0.04 0.07 0.12 0.04 -0.02 -0.02 + 10 1 0.01 -0.04 -0.02 0.04 0.15 0.27 0.01 -0.04 -0.03 + 11 1 0.03 -0.04 -0.02 0.16 0.05 0.18 0.01 -0.03 -0.03 + 12 1 0.09 -0.05 -0.03 -0.28 0.19 0.19 0.09 -0.05 -0.03 + 13 1 0.01 -0.01 -0.03 -0.09 -0.08 -0.11 0.04 0.04 0.05 + 14 1 0.03 -0.01 -0.03 -0.04 0.13 0.08 0.03 -0.03 -0.03 + 15 53 -0.02 -0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 + 16 35 0.01 -0.00 -0.01 0.04 -0.00 -0.06 0.02 -0.00 -0.03 + 17 28 0.02 0.09 0.05 -0.10 -0.10 0.14 -0.08 0.00 0.05 + 18 7 -0.03 -0.09 -0.13 0.05 -0.06 -0.08 -0.03 0.12 0.26 + 19 6 -0.02 -0.05 -0.10 0.06 -0.04 -0.05 -0.01 0.05 0.13 + 20 6 0.01 -0.04 -0.06 0.04 -0.01 -0.02 0.00 -0.05 -0.05 + 21 6 0.01 0.01 0.08 0.02 0.05 0.04 -0.00 -0.04 -0.03 + 22 6 -0.02 -0.02 0.09 0.03 0.03 0.01 -0.02 0.03 0.08 + 23 6 -0.03 -0.10 -0.07 0.04 -0.02 -0.08 -0.01 0.06 0.12 + 24 6 -0.03 -0.10 -0.05 0.03 0.02 -0.05 0.07 -0.06 -0.10 + 25 6 -0.07 0.06 0.08 0.02 0.06 0.01 0.07 -0.03 -0.06 + 26 6 -0.04 0.05 0.04 -0.00 0.04 0.02 0.03 0.04 0.04 + 27 6 0.02 -0.07 -0.08 -0.01 -0.01 -0.06 0.01 0.05 0.04 + 28 6 0.03 -0.10 -0.06 -0.02 0.02 -0.06 0.04 -0.06 -0.12 + 29 7 0.01 -0.14 -0.09 -0.00 0.04 -0.05 0.09 -0.14 -0.21 + 30 6 -0.06 0.11 0.06 0.06 0.01 0.06 -0.02 -0.01 -0.08 + 31 1 0.03 -0.01 -0.06 0.03 -0.01 0.02 0.02 -0.16 -0.23 + 32 1 0.03 0.07 0.20 0.00 0.11 0.13 0.01 -0.12 -0.16 + 33 1 -0.03 0.03 0.21 0.02 0.07 0.08 -0.01 -0.00 0.02 + 34 1 -0.11 0.17 0.20 0.02 0.10 0.06 0.07 0.01 -0.01 + 35 1 -0.06 0.16 0.11 -0.01 0.06 0.07 0.01 0.12 0.15 + 36 1 0.04 -0.07 -0.10 -0.02 -0.05 -0.08 -0.04 0.17 0.18 + 37 6 0.03 0.06 0.15 -0.08 0.06 -0.07 -0.11 0.11 -0.01 + 38 1 0.02 0.10 0.07 0.14 -0.01 0.05 -0.19 -0.06 -0.13 + 39 1 -0.29 0.16 0.09 -0.06 0.05 0.06 0.17 0.01 -0.17 + 40 1 0.05 0.21 0.20 0.09 0.05 0.17 -0.06 -0.05 -0.20 + 41 1 0.01 -0.07 0.37 -0.06 0.04 -0.04 -0.16 0.01 0.16 + 42 1 0.04 0.15 0.11 -0.10 0.09 -0.14 -0.11 0.28 -0.16 + 43 1 0.05 0.26 0.19 -0.15 0.08 -0.02 -0.22 0.22 0.09 + 25 26 27 + A A A + Frequencies -- 292.7751 327.5927 339.7777 + Red. masses -- 6.9114 3.3117 5.0746 + Frc consts -- 0.3490 0.2094 0.3452 + IR Inten -- 13.7012 4.0446 0.9312 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.07 -0.16 -0.21 -0.00 -0.01 -0.00 0.00 0.01 -0.00 + 2 6 0.01 -0.12 -0.15 -0.00 -0.01 -0.01 0.01 0.00 -0.00 + 3 6 0.08 0.06 0.04 0.00 -0.00 0.00 0.01 -0.02 0.01 + 4 6 0.12 0.11 0.08 0.00 0.00 0.01 -0.00 -0.02 0.02 + 5 6 0.07 0.09 0.02 0.00 0.00 0.00 -0.01 -0.01 0.02 + 6 6 0.01 -0.08 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-0.08 0.08 + 24 6 -0.02 0.08 0.07 0.08 0.05 0.02 -0.09 -0.00 0.03 + 25 6 -0.01 0.04 0.02 0.11 0.02 0.03 -0.13 0.10 -0.08 + 26 6 0.00 -0.02 -0.05 0.10 -0.02 0.02 -0.09 0.13 -0.14 + 27 6 -0.01 0.01 -0.03 0.10 -0.02 0.03 -0.05 0.11 -0.13 + 28 6 -0.04 0.09 0.06 0.08 0.05 0.04 -0.04 0.05 -0.03 + 29 7 -0.06 0.13 0.12 0.09 0.09 0.06 -0.08 0.03 0.02 + 30 6 0.07 -0.04 0.04 -0.15 0.16 -0.07 0.05 -0.07 0.03 + 31 1 0.01 0.05 0.11 -0.02 -0.03 0.08 0.21 -0.04 0.03 + 32 1 0.00 0.05 0.03 -0.04 -0.03 0.09 0.22 -0.14 0.07 + 33 1 0.03 0.01 -0.04 -0.04 -0.07 0.05 0.13 -0.21 0.18 + 34 1 -0.01 -0.00 -0.03 0.14 -0.00 0.02 -0.22 0.11 -0.11 + 35 1 0.02 -0.11 -0.14 0.11 -0.06 -0.02 -0.09 0.14 -0.19 + 36 1 0.00 -0.07 -0.11 0.10 -0.07 -0.01 0.02 0.11 -0.18 + 37 6 0.01 -0.01 -0.04 -0.12 0.05 -0.12 -0.13 0.06 -0.10 + 38 1 0.14 -0.03 0.06 -0.33 0.23 -0.05 0.06 -0.10 0.02 + 39 1 0.04 -0.05 0.07 -0.27 0.19 -0.06 0.08 -0.06 0.02 + 40 1 0.04 -0.06 0.08 0.05 0.32 -0.16 0.03 -0.09 0.04 + 41 1 0.10 0.05 -0.16 -0.11 0.12 -0.23 -0.12 0.09 -0.15 + 42 1 -0.02 -0.13 -0.04 -0.16 0.12 -0.29 -0.16 0.10 -0.22 + 43 1 -0.00 -0.07 -0.05 -0.31 -0.09 -0.01 -0.25 -0.00 -0.03 + 28 29 30 + A A A + Frequencies -- 357.2525 426.4469 433.7541 + Red. masses -- 2.6280 3.1533 3.0118 + Frc consts -- 0.1976 0.3379 0.3339 + IR Inten -- 0.0395 0.3893 0.0110 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.07 -0.09 -0.00 -0.00 0.01 0.01 0.02 -0.01 + 2 6 0.09 0.03 -0.05 0.02 0.04 0.05 -0.05 -0.14 -0.16 + 3 6 0.08 -0.10 0.07 -0.01 -0.04 -0.04 0.04 0.11 0.13 + 4 6 0.00 -0.12 0.11 0.00 0.01 0.00 0.00 -0.01 -0.00 + 5 6 -0.07 -0.08 0.09 0.01 0.04 0.04 -0.03 -0.12 -0.13 + 6 6 -0.09 0.04 -0.04 -0.02 -0.05 -0.05 0.05 0.15 0.16 + 7 1 0.21 0.07 -0.10 0.03 0.09 0.10 -0.10 -0.30 -0.33 + 8 1 0.19 -0.16 0.11 -0.03 -0.09 -0.10 0.09 0.24 0.27 + 9 6 0.00 0.15 -0.14 0.00 -0.00 0.00 0.00 0.01 -0.00 + 10 1 0.34 0.20 -0.32 -0.00 -0.01 -0.00 0.02 0.01 0.01 + 11 1 -0.28 0.34 -0.20 -0.01 -0.01 -0.00 0.02 0.01 0.00 + 12 1 -0.06 0.25 -0.21 0.01 -0.01 -0.00 -0.02 0.02 0.01 + 13 1 -0.18 -0.11 0.16 0.03 0.09 0.10 -0.09 -0.27 -0.29 + 14 1 -0.19 0.09 -0.08 -0.03 -0.11 -0.12 0.09 0.31 0.34 + 15 53 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 16 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 17 28 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.01 + 18 7 0.00 0.01 -0.01 -0.08 0.07 -0.06 -0.03 0.03 -0.00 + 19 6 0.00 0.00 -0.01 -0.06 0.11 -0.09 -0.02 0.04 -0.03 + 20 6 -0.01 0.01 -0.01 -0.03 0.13 -0.08 -0.01 0.04 -0.03 + 21 6 -0.01 0.01 -0.00 0.03 0.04 -0.02 0.01 0.02 0.00 + 22 6 -0.01 0.01 -0.01 -0.02 -0.03 -0.00 -0.01 -0.01 0.00 + 23 6 0.00 0.01 -0.01 -0.06 -0.03 0.01 -0.02 -0.01 -0.00 + 24 6 0.01 0.00 -0.00 -0.04 -0.05 0.04 -0.01 -0.02 0.00 + 25 6 0.01 -0.01 0.01 -0.04 -0.03 0.00 -0.01 -0.02 -0.01 + 26 6 0.01 -0.01 0.01 0.03 0.03 -0.01 0.01 0.02 0.01 + 27 6 0.00 -0.01 0.01 0.14 -0.01 0.04 0.04 -0.01 0.00 + 28 6 0.00 -0.00 0.00 0.13 -0.05 0.06 0.04 -0.02 0.01 + 29 7 0.00 0.00 -0.00 0.08 -0.06 0.08 0.02 -0.00 0.03 + 30 6 0.00 0.00 -0.00 0.03 -0.10 0.06 0.01 -0.03 0.02 + 31 1 -0.01 0.00 -0.00 0.02 0.19 -0.08 0.01 0.05 -0.05 + 32 1 -0.02 0.02 0.01 0.12 0.03 0.01 0.04 0.02 0.02 + 33 1 -0.01 0.02 -0.01 -0.01 -0.07 0.01 -0.00 -0.03 0.01 + 34 1 0.01 -0.01 0.01 -0.08 -0.03 -0.02 -0.01 -0.02 -0.02 + 35 1 0.01 -0.01 0.01 0.01 0.11 -0.08 -0.00 0.07 0.02 + 36 1 -0.00 -0.01 0.01 0.21 0.04 0.02 0.06 -0.01 -0.01 + 37 6 0.01 -0.00 0.01 -0.11 0.01 -0.03 -0.04 -0.00 -0.02 + 38 1 0.01 0.00 0.00 0.31 -0.14 0.07 0.10 -0.05 0.02 + 39 1 -0.00 0.00 0.00 0.08 -0.16 0.10 0.03 -0.05 0.03 + 40 1 0.00 0.00 0.01 -0.17 -0.26 0.20 -0.06 -0.09 0.06 + 41 1 0.02 -0.01 0.01 -0.16 0.04 -0.08 -0.08 0.02 -0.04 + 42 1 0.01 -0.01 0.02 -0.14 0.17 -0.26 -0.04 0.07 -0.07 + 43 1 0.02 0.01 0.01 -0.34 -0.12 0.11 -0.10 -0.06 0.01 + 31 32 33 + A A A + Frequencies -- 461.7628 463.4696 480.5573 + Red. masses -- 3.7672 3.4543 2.9442 + Frc consts -- 0.4733 0.4372 0.4006 + IR Inten -- 2.1614 1.0323 2.1488 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 0.02 0.03 0.02 0.03 0.04 0.08 0.16 0.17 + 2 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.02 -0.03 -0.07 -0.07 + 3 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 -0.04 + 4 6 0.01 0.04 0.05 0.01 0.05 0.05 0.03 0.17 0.20 + 5 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.05 -0.05 + 6 6 -0.01 -0.04 -0.03 -0.01 -0.03 -0.04 -0.02 -0.05 -0.06 + 7 1 -0.03 -0.05 -0.04 -0.02 -0.05 -0.06 -0.12 -0.28 -0.28 + 8 1 -0.03 -0.06 -0.07 -0.02 -0.08 -0.08 -0.08 -0.27 -0.26 + 9 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 -0.00 + 10 1 -0.04 -0.02 -0.02 -0.04 -0.02 -0.03 -0.13 -0.07 -0.09 + 11 1 -0.05 -0.02 -0.02 -0.06 -0.02 -0.02 -0.22 -0.05 -0.06 + 12 1 0.06 -0.03 -0.03 0.07 -0.03 -0.04 0.26 -0.11 -0.12 + 13 1 -0.00 -0.03 -0.04 -0.02 -0.04 -0.05 -0.09 -0.25 -0.29 + 14 1 -0.03 -0.08 -0.09 -0.04 -0.09 -0.11 -0.10 -0.20 -0.27 + 15 53 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 16 35 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 17 28 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 + 18 7 -0.04 0.13 0.20 0.02 -0.02 -0.03 0.01 -0.01 -0.02 + 19 6 -0.02 -0.03 -0.07 0.01 0.03 0.08 0.00 0.00 0.00 + 20 6 0.02 -0.09 -0.16 -0.01 0.01 0.03 -0.00 0.01 0.02 + 21 6 -0.01 0.12 0.23 -0.01 -0.04 -0.07 0.00 -0.01 -0.02 + 22 6 0.04 -0.10 -0.12 -0.01 0.05 0.05 -0.00 0.01 0.02 + 23 6 0.01 -0.06 -0.08 0.01 0.00 -0.01 -0.00 0.01 0.01 + 24 6 0.02 -0.03 -0.06 0.01 -0.05 -0.05 -0.00 0.01 0.01 + 25 6 0.02 -0.01 -0.01 0.02 -0.11 -0.13 -0.01 0.03 0.04 + 26 6 -0.01 0.03 0.06 -0.05 0.17 0.17 0.01 -0.04 -0.05 + 27 6 -0.01 -0.05 -0.05 0.03 -0.11 -0.12 -0.01 0.03 0.03 + 28 6 -0.03 0.04 0.01 0.02 -0.08 -0.06 -0.00 0.01 0.01 + 29 7 -0.02 0.08 0.05 -0.04 0.13 0.16 0.01 -0.05 -0.05 + 30 6 -0.02 -0.02 0.02 0.01 0.01 -0.02 0.00 0.00 -0.00 + 31 1 0.05 -0.13 -0.29 -0.02 -0.02 0.02 -0.01 0.02 0.03 + 32 1 -0.04 0.32 0.57 -0.01 -0.10 -0.18 0.01 -0.04 -0.06 + 33 1 0.06 -0.17 -0.23 -0.03 0.11 0.13 -0.01 0.02 0.02 + 34 1 0.04 0.00 0.02 0.03 -0.20 -0.25 -0.02 0.06 0.07 + 35 1 -0.02 0.08 0.14 -0.11 0.43 0.45 0.03 -0.11 -0.12 + 36 1 -0.01 -0.13 -0.11 0.06 -0.15 -0.18 -0.01 0.06 0.06 + 37 6 0.03 0.01 -0.00 -0.01 -0.01 0.02 0.00 0.01 0.00 + 38 1 0.07 0.02 0.04 -0.08 -0.02 -0.04 -0.00 -0.01 -0.00 + 39 1 -0.11 -0.04 0.07 0.10 0.03 -0.07 0.01 0.00 -0.00 + 40 1 -0.02 -0.01 0.07 0.00 0.00 -0.07 0.00 0.00 0.00 + 41 1 0.07 0.02 -0.04 -0.07 -0.08 0.15 0.03 0.01 -0.02 + 42 1 0.02 -0.06 0.04 0.01 0.10 -0.01 -0.01 -0.01 -0.01 + 43 1 0.06 0.00 -0.03 -0.03 0.08 0.05 -0.00 0.01 0.01 + 34 35 36 + A A A + Frequencies -- 494.5286 537.3219 546.8257 + Red. masses -- 3.5663 3.4116 5.5318 + Frc consts -- 0.5139 0.5803 0.9746 + IR Inten -- 1.8965 2.4544 21.2067 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.32 0.09 0.09 + 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.11 -0.05 0.13 + 3 6 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.09 -0.12 0.09 + 4 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.21 -0.04 -0.03 + 5 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.08 0.09 -0.10 + 6 6 0.00 0.00 0.00 -0.00 0.01 0.00 -0.11 0.14 -0.04 + 7 1 -0.00 -0.01 -0.01 0.01 0.00 0.01 0.04 -0.04 0.01 + 8 1 0.00 0.01 0.01 -0.01 0.01 0.01 -0.31 -0.05 -0.01 + 9 6 -0.01 0.00 0.00 0.02 -0.00 -0.00 0.35 -0.03 -0.04 + 10 1 -0.00 0.00 0.00 0.02 0.00 0.00 0.36 -0.03 -0.03 + 11 1 -0.00 -0.00 0.00 0.02 0.00 0.00 0.36 -0.04 -0.04 + 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.35 -0.03 -0.04 + 13 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.30 -0.02 -0.05 + 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.03 -0.00 -0.07 + 15 53 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 + 16 35 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 17 28 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.02 + 18 7 0.12 -0.00 0.06 0.01 -0.01 0.01 0.00 0.00 0.00 + 19 6 0.13 -0.08 0.00 0.02 0.12 0.18 0.00 -0.01 -0.02 + 20 6 -0.04 -0.07 0.01 -0.02 -0.02 -0.06 -0.00 0.00 0.00 + 21 6 -0.11 0.08 0.01 -0.03 -0.00 -0.03 -0.00 0.00 0.00 + 22 6 -0.03 0.07 -0.12 -0.05 0.05 0.09 -0.00 -0.01 -0.01 + 23 6 0.08 0.05 -0.01 0.03 -0.12 -0.16 -0.00 0.01 0.02 + 24 6 -0.05 -0.05 0.06 0.02 -0.14 -0.15 0.00 0.01 0.01 + 25 6 -0.11 0.02 -0.05 -0.04 0.07 0.07 0.01 -0.00 -0.01 + 26 6 -0.06 0.07 -0.09 -0.01 -0.01 -0.02 -0.00 0.01 0.00 + 27 6 0.05 0.05 -0.01 0.03 -0.04 -0.04 -0.00 0.00 -0.00 + 28 6 0.06 -0.10 0.08 -0.03 0.14 0.17 -0.00 -0.01 -0.01 + 29 7 0.03 -0.10 0.07 0.01 -0.02 0.01 0.00 0.00 0.00 + 30 6 0.10 0.10 -0.04 0.05 0.02 -0.01 0.00 -0.00 -0.00 + 31 1 -0.15 -0.18 0.08 -0.03 -0.15 -0.23 -0.00 0.01 0.02 + 32 1 -0.22 0.14 0.08 -0.01 -0.04 -0.09 -0.00 0.00 0.01 + 33 1 -0.06 0.13 -0.24 -0.08 0.15 0.21 0.00 -0.02 -0.02 + 34 1 -0.22 0.04 -0.09 -0.07 0.18 0.20 0.01 -0.01 -0.02 + 35 1 -0.07 0.12 -0.16 0.00 -0.04 -0.08 -0.00 0.01 0.01 + 36 1 0.18 0.16 -0.03 0.08 -0.18 -0.20 -0.00 0.01 0.00 + 37 6 -0.11 -0.09 0.06 -0.01 -0.01 0.00 -0.00 -0.00 0.01 + 38 1 -0.06 0.16 -0.04 -0.11 -0.11 -0.09 0.01 0.02 0.01 + 39 1 -0.01 0.15 -0.05 0.37 0.06 -0.16 -0.03 -0.00 0.02 + 40 1 0.28 0.25 -0.11 -0.05 -0.08 -0.12 0.01 0.01 -0.00 + 41 1 -0.18 -0.08 0.05 0.13 0.16 -0.30 -0.01 -0.01 0.03 + 42 1 -0.12 0.05 -0.09 -0.07 -0.21 -0.00 0.00 0.01 0.01 + 43 1 -0.26 -0.17 0.15 -0.04 -0.22 -0.02 0.00 0.01 0.01 + 37 38 39 + A A A + Frequencies -- 574.9111 578.7786 634.6348 + Red. masses -- 5.1679 5.2843 6.6919 + Frc consts -- 1.0064 1.0429 1.5880 + IR Inten -- 2.0555 1.9999 0.3357 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 0.09 -0.08 + 2 6 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.26 0.20 -0.11 + 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.26 -0.11 0.17 + 4 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.09 0.07 + 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.26 -0.18 0.11 + 6 6 -0.00 0.00 0.00 0.00 -0.01 0.00 0.27 0.11 -0.20 + 7 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.13 0.28 -0.13 + 8 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.14 -0.14 0.23 + 9 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.04 0.04 + 10 1 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.07 -0.05 0.08 + 11 1 0.01 0.00 -0.00 -0.01 0.00 0.00 0.05 -0.09 0.05 + 12 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.06 + 13 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.16 -0.21 0.17 + 14 1 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.15 0.17 -0.25 + 15 53 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 16 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 17 28 0.01 0.01 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 + 18 7 0.02 -0.04 0.04 -0.08 -0.14 0.09 0.01 0.01 0.00 + 19 6 0.09 -0.02 0.00 0.15 0.06 -0.06 0.00 -0.02 -0.04 + 20 6 -0.02 -0.01 0.01 -0.05 0.10 -0.06 -0.02 0.02 0.02 + 21 6 -0.06 0.03 -0.01 -0.08 0.04 -0.03 -0.01 -0.02 -0.00 + 22 6 -0.06 -0.01 -0.02 -0.27 -0.18 0.05 -0.00 -0.00 0.01 + 23 6 -0.02 -0.00 0.02 -0.12 -0.13 0.10 0.01 0.01 0.04 + 24 6 -0.15 -0.08 0.05 0.07 0.07 0.01 0.01 -0.03 -0.02 + 25 6 -0.15 -0.23 0.14 0.10 0.07 -0.05 0.01 -0.00 -0.00 + 26 6 0.06 -0.06 0.08 0.00 -0.00 0.00 0.01 0.01 0.01 + 27 6 0.09 -0.03 0.05 -0.08 0.01 -0.01 -0.00 -0.01 -0.03 + 28 6 0.07 0.12 -0.12 -0.05 -0.03 -0.03 -0.02 0.03 0.03 + 29 7 -0.17 -0.06 0.01 0.04 0.06 -0.03 -0.01 -0.01 -0.01 + 30 6 0.13 0.05 -0.02 0.29 0.09 -0.02 0.00 0.00 -0.01 + 31 1 -0.09 -0.09 0.06 -0.16 0.00 0.04 -0.02 0.04 0.04 + 32 1 -0.06 0.04 0.00 0.15 0.03 0.04 0.01 -0.04 -0.03 + 33 1 -0.06 -0.02 -0.04 -0.24 -0.27 0.09 -0.00 -0.02 -0.05 + 34 1 -0.23 -0.21 0.12 0.16 0.03 -0.07 -0.02 0.03 0.03 + 35 1 0.03 0.11 -0.02 0.02 -0.09 0.09 0.01 0.03 0.04 + 36 1 -0.08 -0.13 0.13 -0.09 0.03 0.01 -0.01 -0.03 -0.04 + 37 6 0.12 0.25 -0.19 -0.00 -0.04 0.03 -0.00 0.00 0.01 + 38 1 0.08 0.06 -0.02 0.41 0.07 -0.02 0.04 0.03 0.01 + 39 1 0.10 0.07 -0.02 0.29 0.07 -0.00 -0.07 -0.01 0.03 + 40 1 0.18 0.09 -0.03 0.24 0.04 0.04 0.03 0.02 0.02 + 41 1 0.11 0.26 -0.22 -0.00 -0.08 0.11 0.04 0.04 -0.06 + 42 1 0.11 0.28 -0.25 0.01 -0.06 0.10 -0.02 -0.05 0.00 + 43 1 0.07 0.22 -0.17 0.08 0.06 -0.01 -0.00 -0.03 0.00 + 40 41 42 + A A A + Frequencies -- 640.6674 656.6640 713.2802 + Red. masses -- 3.2197 7.0369 3.7552 + Frc consts -- 0.7786 1.7878 1.1256 + IR Inten -- 1.6870 3.4635 19.4712 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.06 0.17 0.19 + 2 6 -0.03 0.02 -0.01 0.01 -0.01 -0.00 -0.05 -0.14 -0.12 + 3 6 -0.03 -0.01 0.02 0.01 0.01 -0.00 0.03 0.11 0.12 + 4 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.03 -0.15 -0.16 + 5 6 0.03 -0.02 0.01 -0.01 0.01 -0.00 0.02 0.12 0.12 + 6 6 0.03 0.01 -0.03 -0.01 -0.00 0.01 -0.06 -0.11 -0.14 + 7 1 -0.01 0.02 -0.02 0.00 -0.01 0.00 -0.08 -0.22 -0.20 + 8 1 -0.02 -0.01 0.03 0.01 0.01 -0.00 0.07 0.32 0.32 + 9 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.03 + 10 1 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.12 0.04 0.05 + 11 1 0.01 -0.01 0.01 0.00 0.00 -0.00 0.19 0.04 0.03 + 12 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.26 0.08 0.09 + 13 1 0.02 -0.01 0.03 -0.00 0.01 0.00 0.06 0.29 0.34 + 14 1 0.02 0.02 -0.02 -0.00 0.00 0.02 -0.08 -0.18 -0.23 + 15 53 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 16 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 17 28 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 + 18 7 -0.02 -0.06 -0.04 0.09 0.15 -0.11 0.00 0.01 0.00 + 19 6 -0.02 0.09 0.19 -0.03 0.12 0.00 0.00 -0.00 -0.01 + 20 6 0.04 -0.07 -0.08 -0.21 0.06 -0.10 -0.01 0.00 0.00 + 21 6 0.01 0.05 0.03 -0.11 -0.22 0.13 -0.00 -0.01 0.00 + 22 6 0.00 -0.01 -0.04 0.04 -0.10 0.05 0.00 -0.00 0.01 + 23 6 -0.01 -0.08 -0.16 0.19 -0.09 0.03 0.00 -0.00 0.00 + 24 6 -0.05 0.13 0.10 0.08 -0.10 0.17 0.00 -0.00 -0.01 + 25 6 -0.02 0.02 0.03 0.11 -0.01 0.06 -0.00 0.01 0.00 + 26 6 -0.02 -0.05 -0.03 0.27 0.09 -0.05 -0.01 -0.01 -0.01 + 27 6 0.00 0.05 0.10 -0.09 0.18 -0.14 -0.00 -0.00 0.01 + 28 6 0.06 -0.13 -0.14 -0.09 -0.04 -0.08 0.00 -0.01 -0.00 + 29 7 0.01 0.06 0.04 -0.20 -0.06 0.05 0.01 0.01 0.00 + 30 6 -0.01 0.01 0.02 0.01 0.04 -0.01 0.01 0.00 -0.00 + 31 1 0.04 -0.15 -0.20 -0.12 0.15 -0.16 -0.00 0.01 0.01 + 32 1 -0.03 0.15 0.17 0.01 -0.20 0.22 0.00 -0.02 -0.00 + 33 1 -0.02 0.08 0.22 -0.07 0.20 -0.03 -0.00 0.00 0.00 + 34 1 0.06 -0.17 -0.15 -0.17 -0.01 -0.12 -0.00 0.03 0.03 + 35 1 0.00 -0.15 -0.18 0.31 -0.05 -0.01 -0.02 0.01 0.01 + 36 1 -0.01 0.14 0.19 -0.21 0.13 -0.07 -0.00 0.02 0.03 + 37 6 0.01 -0.01 -0.02 -0.05 -0.03 -0.00 0.01 0.00 -0.00 + 38 1 -0.18 -0.15 -0.07 -0.04 -0.00 -0.04 0.01 0.01 -0.00 + 39 1 0.34 0.05 -0.14 0.13 0.06 -0.07 -0.01 0.00 0.01 + 40 1 -0.12 -0.11 -0.10 -0.04 -0.01 -0.06 0.01 0.01 0.01 + 41 1 -0.15 -0.18 0.29 -0.11 -0.09 0.11 0.01 -0.00 0.01 + 42 1 0.07 0.22 -0.03 -0.03 0.05 -0.01 0.00 0.00 -0.01 + 43 1 0.01 0.18 0.02 -0.05 0.05 0.02 0.00 0.02 0.00 + 43 44 45 + A A A + Frequencies -- 720.6359 754.6272 765.9537 + Red. masses -- 6.6106 1.4453 3.3161 + Frc consts -- 2.0227 0.4849 1.1463 + IR Inten -- 0.9375 0.3331 2.5831 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 0.02 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 + 2 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 3 6 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 + 4 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 + 5 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 + 6 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 7 1 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.03 0.03 + 8 1 -0.00 0.03 0.02 -0.00 -0.00 -0.00 0.00 0.01 0.01 + 9 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 + 10 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 + 11 1 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 + 12 1 -0.02 0.00 0.01 -0.00 0.00 0.00 0.03 -0.01 -0.01 + 13 1 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.01 + 14 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.03 0.04 + 15 53 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 16 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 + 17 28 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 18 7 -0.07 -0.16 0.08 -0.01 0.04 0.06 -0.02 0.08 0.15 + 19 6 -0.00 -0.05 0.05 0.00 -0.02 -0.03 0.01 -0.07 -0.11 + 20 6 0.18 -0.00 0.02 -0.00 0.01 0.01 -0.00 0.04 0.07 + 21 6 0.09 0.31 -0.17 0.01 -0.04 -0.06 0.01 -0.05 -0.11 + 22 6 -0.10 0.08 -0.07 0.00 -0.01 -0.01 -0.02 0.05 0.07 + 23 6 -0.08 -0.00 -0.02 0.01 -0.03 -0.05 0.03 -0.09 -0.14 + 24 6 0.01 -0.06 0.04 -0.01 0.04 0.05 0.02 -0.09 -0.12 + 25 6 0.10 -0.07 0.07 -0.00 0.01 0.01 -0.02 0.05 0.07 + 26 6 0.34 0.10 -0.00 -0.01 0.06 0.06 0.03 -0.07 -0.08 + 27 6 0.00 0.12 -0.12 0.00 -0.01 -0.01 -0.00 0.06 0.06 + 28 6 -0.07 0.01 0.01 -0.01 0.03 0.03 0.02 -0.08 -0.09 + 29 7 -0.16 -0.07 0.01 0.02 -0.05 -0.06 -0.04 0.11 0.12 + 30 6 -0.12 -0.07 0.03 0.00 -0.00 -0.00 -0.00 -0.02 -0.03 + 31 1 0.08 -0.15 0.03 -0.02 0.18 0.30 -0.03 0.20 0.34 + 32 1 0.04 0.31 -0.20 -0.03 0.13 0.22 -0.00 0.04 0.04 + 33 1 -0.01 -0.13 0.04 -0.07 0.25 0.40 -0.07 0.24 0.37 + 34 1 -0.11 -0.02 -0.01 0.07 -0.35 -0.40 -0.06 0.24 0.28 + 35 1 0.35 0.05 0.03 0.05 -0.20 -0.21 0.00 0.02 -0.00 + 36 1 -0.11 0.02 -0.09 0.06 -0.28 -0.29 -0.05 0.23 0.24 + 37 6 -0.08 -0.10 0.07 0.00 0.00 0.01 0.00 -0.03 -0.02 + 38 1 -0.11 -0.07 0.03 0.01 0.01 0.00 0.11 0.09 0.04 + 39 1 -0.12 -0.08 0.04 -0.02 -0.00 0.01 -0.22 -0.05 0.08 + 40 1 -0.14 -0.09 0.05 0.01 0.00 -0.01 0.07 0.05 0.05 + 41 1 -0.09 -0.09 0.06 0.01 0.02 -0.02 -0.11 -0.13 0.18 + 42 1 -0.08 -0.10 0.06 -0.01 -0.01 0.01 0.05 0.13 -0.02 + 43 1 -0.11 -0.12 0.09 -0.01 -0.00 0.01 0.00 0.09 0.01 + 46 47 48 + A A A + Frequencies -- 792.0161 794.0532 811.0863 + Red. masses -- 2.0569 1.3505 1.8988 + Frc consts -- 0.7602 0.5017 0.7360 + IR Inten -- 33.5211 85.0252 52.8204 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.11 0.01 0.01 0.03 0.00 0.00 0.05 -0.04 -0.05 + 2 6 -0.08 0.05 -0.10 -0.02 0.01 -0.02 -0.04 0.13 -0.02 + 3 6 -0.06 0.02 -0.07 -0.01 0.00 -0.02 -0.01 0.10 -0.00 + 4 6 -0.00 0.03 0.03 -0.00 0.01 0.01 -0.02 -0.04 -0.04 + 5 6 -0.07 -0.08 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.10 + 6 6 -0.08 -0.10 0.04 -0.02 -0.02 0.01 -0.04 -0.03 0.13 + 7 1 -0.09 0.31 0.26 -0.02 0.08 0.06 -0.27 -0.23 -0.29 + 8 1 0.04 0.26 0.19 0.01 0.07 0.05 -0.06 -0.22 -0.31 + 9 6 0.15 0.00 -0.00 0.03 0.00 -0.00 0.11 -0.03 -0.03 + 10 1 0.09 -0.05 -0.08 0.02 -0.01 -0.02 0.20 0.03 0.04 + 11 1 0.05 -0.06 -0.04 0.01 -0.01 -0.01 0.26 0.02 0.01 + 12 1 0.33 -0.08 -0.08 0.08 -0.02 -0.02 -0.05 0.04 0.04 + 13 1 0.05 0.18 0.30 0.01 0.03 0.06 -0.07 -0.30 -0.27 + 14 1 -0.10 0.26 0.38 -0.03 0.05 0.07 -0.27 -0.32 -0.32 + 15 53 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 16 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 17 28 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 18 7 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 + 19 6 0.00 -0.00 -0.01 -0.01 0.02 0.03 0.00 -0.00 -0.00 + 20 6 -0.00 0.01 0.01 0.01 -0.03 -0.05 -0.00 0.00 0.00 + 21 6 -0.00 0.01 0.02 0.01 -0.02 -0.04 0.00 0.00 -0.00 + 22 6 -0.00 0.01 0.02 0.01 -0.03 -0.05 -0.00 0.00 0.00 + 23 6 0.00 -0.00 -0.01 -0.01 0.02 0.03 0.00 -0.01 -0.01 + 24 6 0.00 -0.01 -0.02 -0.01 0.03 0.04 0.00 -0.00 0.00 + 25 6 -0.00 0.01 0.02 0.01 -0.04 -0.05 0.00 0.00 -0.00 + 26 6 -0.00 0.01 0.01 0.01 -0.03 -0.03 -0.00 -0.00 -0.00 + 27 6 -0.00 0.01 0.02 0.01 -0.04 -0.04 -0.00 -0.00 -0.00 + 28 6 0.00 -0.00 -0.01 -0.01 0.02 0.03 0.00 -0.00 -0.00 + 29 7 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.00 0.00 0.00 + 30 6 0.00 0.00 -0.01 -0.00 0.01 0.02 -0.00 -0.00 -0.00 + 31 1 0.01 -0.07 -0.11 -0.02 0.19 0.31 -0.00 -0.01 -0.01 + 32 1 0.01 -0.07 -0.12 -0.04 0.22 0.36 0.00 -0.01 -0.02 + 33 1 0.02 -0.07 -0.12 -0.06 0.20 0.32 0.00 -0.00 -0.01 + 34 1 0.02 -0.09 -0.09 -0.05 0.23 0.25 -0.00 0.00 0.00 + 35 1 0.02 -0.10 -0.12 -0.06 0.27 0.30 -0.00 0.01 0.01 + 36 1 0.03 -0.10 -0.10 -0.06 0.24 0.24 -0.00 0.01 0.01 + 37 6 -0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 + 38 1 0.02 0.01 0.00 -0.07 -0.06 -0.02 0.00 0.00 0.00 + 39 1 -0.03 -0.01 0.02 0.12 0.03 -0.05 -0.01 -0.00 0.00 + 40 1 0.01 0.01 0.02 -0.04 -0.03 -0.05 0.00 0.00 0.00 + 41 1 -0.03 -0.03 0.04 0.07 0.08 -0.11 -0.00 0.00 -0.00 + 42 1 0.01 0.03 0.00 -0.03 -0.09 0.02 0.00 0.00 -0.01 + 43 1 -0.00 0.01 -0.00 0.01 -0.07 -0.02 -0.00 0.01 0.00 + 49 50 51 + A A A + Frequencies -- 838.5102 846.9830 848.7808 + Red. masses -- 1.2699 4.5625 2.6810 + Frc consts -- 0.5261 1.9284 1.1380 + IR Inten -- 0.4952 0.0678 0.8766 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 + 2 6 0.02 0.06 0.05 0.00 0.00 0.00 0.00 0.01 0.01 + 3 6 0.01 0.05 0.05 0.00 0.00 0.00 0.00 0.01 0.01 + 4 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 5 6 -0.01 -0.04 -0.05 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 + 6 6 -0.02 -0.04 -0.06 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 + 7 1 -0.15 -0.36 -0.36 -0.01 -0.03 -0.03 -0.03 -0.07 -0.07 + 8 1 -0.10 -0.34 -0.35 -0.01 -0.03 -0.03 -0.02 -0.07 -0.08 + 9 6 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 10 1 0.03 0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.00 + 11 1 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 + 12 1 -0.01 0.02 -0.01 0.01 -0.00 -0.01 -0.01 0.01 0.00 + 13 1 0.08 0.27 0.33 0.02 0.05 0.06 0.01 0.03 0.04 + 14 1 0.11 0.31 0.38 0.02 0.05 0.07 0.01 0.04 0.05 + 15 53 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 16 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 17 28 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 18 7 -0.01 0.00 0.00 0.11 -0.02 0.05 0.03 -0.04 -0.06 + 19 6 -0.00 -0.00 -0.00 0.04 -0.00 0.00 0.00 0.02 0.04 + 20 6 -0.00 -0.00 0.01 -0.01 0.13 -0.04 0.01 -0.03 -0.10 + 21 6 -0.00 -0.01 0.00 0.02 0.15 -0.08 0.01 0.03 -0.04 + 22 6 0.00 0.00 0.00 -0.10 -0.03 0.02 -0.01 -0.04 -0.06 + 23 6 -0.01 -0.00 -0.01 0.17 -0.14 0.01 -0.01 0.09 0.19 + 24 6 -0.01 0.02 0.01 0.10 -0.06 0.18 0.06 -0.16 -0.13 + 25 6 -0.00 -0.01 -0.00 0.04 0.07 -0.07 -0.00 0.06 0.03 + 26 6 0.01 0.00 -0.00 -0.17 -0.03 -0.02 -0.04 -0.00 0.01 + 27 6 0.01 -0.01 -0.01 -0.12 -0.03 -0.05 -0.04 0.06 0.07 + 28 6 -0.00 0.01 0.00 0.00 -0.04 0.03 0.01 -0.04 -0.03 + 29 7 -0.00 0.00 -0.01 0.04 -0.09 0.07 -0.01 0.03 0.08 + 30 6 0.01 0.00 -0.00 -0.17 -0.08 0.01 -0.04 -0.01 0.03 + 31 1 0.00 -0.01 -0.01 -0.06 -0.04 -0.21 -0.04 0.23 0.37 + 32 1 -0.01 -0.02 -0.01 0.26 0.06 -0.17 0.01 0.24 0.33 + 33 1 0.01 -0.00 -0.00 -0.12 0.03 -0.00 -0.03 0.00 -0.00 + 34 1 -0.00 0.00 0.01 -0.02 0.06 -0.11 0.00 0.03 -0.00 + 35 1 0.00 0.04 0.02 -0.17 -0.11 0.23 0.03 -0.30 -0.24 + 36 1 -0.00 0.02 0.03 -0.09 0.16 0.06 0.05 -0.28 -0.30 + 37 6 -0.01 -0.01 0.01 0.08 0.14 -0.09 0.03 0.01 -0.04 + 38 1 0.02 0.01 -0.00 -0.24 -0.01 0.05 -0.17 -0.09 -0.02 + 39 1 0.00 -0.00 0.00 -0.32 -0.07 0.05 0.12 0.04 -0.07 + 40 1 0.01 0.00 0.00 -0.10 -0.02 0.03 -0.08 -0.05 -0.07 + 41 1 0.00 -0.00 0.00 0.11 0.22 -0.21 -0.08 -0.06 0.10 + 42 1 -0.01 -0.02 0.02 0.05 0.15 -0.19 0.06 0.16 -0.07 + 43 1 0.00 -0.02 -0.00 0.04 0.06 -0.08 -0.00 0.11 0.00 + 52 53 54 + A A A + Frequencies -- 917.4836 921.1917 945.5192 + Red. masses -- 1.4975 1.3839 2.5831 + Frc consts -- 0.7427 0.6919 1.3606 + IR Inten -- 0.6760 0.3339 2.1832 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 + 2 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 + 4 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 5 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 + 6 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 + 7 1 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.01 0.02 + 8 1 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 + 9 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 10 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 + 11 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 + 12 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 + 13 1 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.02 -0.03 -0.04 + 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 + 15 53 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 16 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 17 28 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 18 7 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.11 0.00 0.01 + 19 6 0.00 -0.00 -0.00 0.00 0.00 0.01 0.07 -0.01 0.03 + 20 6 0.00 -0.00 -0.01 -0.01 0.05 0.08 -0.04 0.10 -0.07 + 21 6 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.02 -0.00 + 22 6 -0.01 0.02 0.04 0.02 -0.07 -0.11 -0.07 -0.08 0.03 + 23 6 0.01 -0.03 -0.05 -0.01 0.03 0.05 0.07 -0.01 0.04 + 24 6 -0.01 0.05 0.06 0.00 -0.01 -0.02 -0.02 0.05 -0.05 + 25 6 0.02 -0.10 -0.10 0.00 -0.01 -0.02 -0.09 -0.06 0.04 + 26 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.02 0.02 -0.01 + 27 6 -0.02 0.07 0.07 -0.00 0.02 0.02 0.12 -0.03 0.04 + 28 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.02 0.06 -0.04 + 29 7 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.08 -0.07 + 30 6 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.07 -0.08 0.04 + 31 1 -0.01 0.07 0.10 0.04 -0.33 -0.54 -0.05 0.11 -0.07 + 32 1 0.02 -0.01 -0.00 -0.01 -0.00 -0.00 0.36 -0.02 0.07 + 33 1 0.01 -0.06 -0.12 -0.10 0.34 0.57 -0.07 -0.10 0.05 + 34 1 -0.10 0.44 0.51 -0.03 0.13 0.14 -0.11 -0.08 0.01 + 35 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.28 -0.25 + 36 1 0.11 -0.44 -0.46 0.03 -0.13 -0.13 0.12 -0.01 0.07 + 37 6 0.01 -0.02 -0.02 0.00 -0.01 -0.00 -0.09 -0.06 0.02 + 38 1 -0.02 -0.01 -0.00 0.08 0.06 0.02 -0.38 -0.00 0.05 + 39 1 0.01 0.01 -0.01 -0.12 -0.04 0.06 -0.23 0.04 -0.04 + 40 1 -0.01 -0.01 -0.01 0.04 0.03 0.06 0.15 0.10 -0.09 + 41 1 -0.08 -0.08 0.10 -0.03 -0.02 0.03 0.04 -0.17 0.17 + 42 1 0.04 0.09 -0.01 0.01 0.03 -0.00 -0.06 -0.24 0.30 + 43 1 -0.01 0.08 0.02 -0.00 0.02 0.01 0.15 0.11 -0.11 + 55 56 57 + A A A + Frequencies -- 958.7954 987.0829 993.2411 + Red. masses -- 1.3236 1.3686 1.5358 + Frc consts -- 0.7169 0.7856 0.8927 + IR Inten -- 15.3249 0.9052 1.1604 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.05 0.01 0.01 -0.02 0.00 0.00 -0.06 -0.00 0.03 + 2 6 0.02 0.04 0.03 0.02 0.06 0.07 -0.03 -0.00 -0.02 + 3 6 0.01 -0.01 -0.06 -0.01 -0.06 -0.09 0.02 0.09 -0.08 + 4 6 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.03 0.04 + 5 6 0.00 -0.08 -0.05 0.02 0.03 0.07 0.03 -0.01 0.00 + 6 6 0.02 0.05 0.07 -0.01 -0.03 -0.06 0.03 0.02 -0.03 + 7 1 -0.08 -0.24 -0.26 -0.17 -0.39 -0.36 -0.11 0.08 0.15 + 8 1 0.11 0.25 0.22 0.14 0.42 0.40 -0.02 0.08 -0.13 + 9 6 0.00 0.02 0.03 0.00 0.00 0.01 0.01 -0.12 0.09 + 10 1 -0.06 -0.04 -0.08 0.00 -0.00 -0.01 0.65 0.01 -0.20 + 11 1 -0.16 -0.05 -0.02 -0.03 -0.01 -0.00 -0.49 0.26 -0.00 + 12 1 0.20 -0.04 -0.07 0.03 -0.01 -0.01 -0.14 0.21 -0.18 + 13 1 0.17 0.34 0.44 -0.10 -0.28 -0.28 0.02 -0.04 -0.04 + 14 1 -0.10 -0.35 -0.40 0.08 0.22 0.26 0.12 -0.01 0.02 + 15 53 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 16 35 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 17 28 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 18 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 19 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 21 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 23 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 24 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 + 25 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 27 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 28 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 29 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 30 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 31 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 32 1 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 + 33 1 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 34 1 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 + 35 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 + 36 1 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 + 37 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 + 38 1 -0.02 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 + 39 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 40 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 41 1 -0.01 -0.00 0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 + 42 1 -0.00 -0.00 -0.01 -0.00 -0.01 0.02 -0.00 -0.00 0.00 + 43 1 -0.01 0.01 0.01 0.02 0.00 -0.02 0.00 -0.00 -0.00 + 58 59 60 + A A A + Frequencies -- 1000.2167 1008.0445 1017.8614 + Red. masses -- 4.0798 1.4450 1.3578 + Frc consts -- 2.4048 0.8651 0.8288 + IR Inten -- 44.2420 3.0091 0.2470 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.30 -0.09 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 2 6 -0.04 0.05 0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 + 3 6 -0.12 -0.16 0.15 -0.00 -0.00 -0.00 0.00 0.00 -0.00 + 4 6 0.03 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 5 6 -0.12 0.23 -0.17 -0.00 0.00 0.00 0.00 -0.00 0.00 + 6 6 0.01 0.03 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 + 7 1 -0.19 -0.21 -0.14 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 8 1 -0.10 0.00 0.31 0.00 0.01 0.01 -0.00 0.00 -0.00 + 9 6 -0.01 -0.06 0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 10 1 0.34 -0.01 -0.14 0.01 0.00 0.00 -0.00 -0.00 -0.00 + 11 1 -0.39 0.16 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 + 12 1 -0.07 0.13 -0.13 -0.01 0.00 0.00 0.01 -0.00 -0.00 + 13 1 -0.13 0.28 -0.12 -0.01 -0.02 -0.02 -0.00 -0.00 0.00 + 14 1 0.02 -0.14 -0.17 0.01 0.02 0.02 -0.00 0.00 -0.00 + 15 53 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 + 16 35 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 17 28 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 18 7 0.00 -0.01 0.00 -0.01 0.04 -0.02 -0.00 -0.01 0.01 + 19 6 0.00 0.00 -0.00 0.01 -0.03 0.01 0.00 -0.00 -0.01 + 20 6 -0.00 0.00 -0.00 -0.02 0.03 -0.02 -0.01 -0.01 -0.03 + 21 6 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.01 0.03 0.04 + 22 6 0.00 -0.00 0.00 -0.01 -0.02 0.01 0.02 -0.01 -0.02 + 23 6 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.00 0.00 0.00 + 24 6 0.00 -0.00 -0.00 -0.03 0.03 -0.03 0.00 -0.00 0.00 + 25 6 0.00 0.01 0.00 0.03 0.01 -0.00 -0.02 0.03 0.06 + 26 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.09 -0.09 + 27 6 0.00 -0.00 0.00 -0.03 0.00 -0.01 -0.03 0.05 0.04 + 28 6 -0.00 0.01 0.00 0.03 -0.00 0.01 -0.01 0.02 0.02 + 29 7 -0.01 -0.00 -0.00 -0.05 0.00 -0.02 0.03 -0.00 -0.01 + 30 6 -0.00 0.00 -0.00 0.05 -0.08 0.05 -0.00 0.00 0.01 + 31 1 -0.00 0.01 0.00 0.02 0.06 -0.05 -0.02 0.09 0.14 + 32 1 0.01 -0.00 0.00 0.10 -0.02 -0.01 0.03 -0.15 -0.26 + 33 1 -0.00 0.01 -0.00 0.03 -0.11 0.09 -0.00 0.06 0.10 + 34 1 0.01 -0.01 -0.02 0.15 -0.02 0.03 0.03 -0.23 -0.24 + 35 1 -0.01 0.02 0.02 0.00 -0.05 0.08 -0.12 0.49 0.54 + 36 1 0.00 -0.00 0.00 -0.07 -0.01 0.01 0.05 -0.26 -0.28 + 37 6 0.00 -0.00 -0.00 0.09 -0.03 0.05 0.00 -0.01 -0.02 + 38 1 0.01 -0.01 -0.01 -0.38 0.02 0.05 -0.02 -0.02 -0.01 + 39 1 0.00 -0.01 0.01 -0.12 0.14 -0.11 0.03 0.01 -0.01 + 40 1 -0.02 -0.00 0.01 0.40 0.21 -0.18 -0.01 -0.01 -0.02 + 41 1 -0.02 -0.02 0.02 -0.16 0.09 -0.10 -0.05 -0.05 0.07 + 42 1 0.01 0.02 -0.01 0.04 0.22 -0.31 0.03 0.06 0.01 + 43 1 -0.00 0.01 0.00 -0.31 -0.28 0.28 0.00 0.07 0.00 + 61 62 63 + A A A + Frequencies -- 1022.7589 1031.5039 1033.3961 + Red. masses -- 1.3469 2.0970 2.0257 + Frc consts -- 0.8301 1.3146 1.2745 + IR Inten -- 0.2391 10.5372 1.4720 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.00 0.10 -0.03 -0.04 0.05 -0.02 -0.02 + 2 6 -0.00 -0.00 0.00 0.01 -0.12 0.11 0.00 -0.05 0.05 + 3 6 0.00 0.00 -0.00 -0.02 0.06 -0.05 -0.01 0.03 -0.02 + 4 6 -0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.01 0.00 0.00 + 5 6 0.00 -0.00 0.00 -0.03 -0.06 0.05 -0.02 -0.03 0.02 + 6 6 0.00 0.00 -0.00 0.01 0.13 -0.10 0.01 0.06 -0.04 + 7 1 -0.00 -0.00 0.00 -0.30 -0.21 0.30 -0.13 -0.09 0.14 + 8 1 0.00 0.00 0.00 -0.25 0.19 -0.11 -0.12 0.07 -0.06 + 9 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.01 0.00 -0.00 + 10 1 -0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.00 0.00 0.01 + 11 1 -0.00 -0.00 -0.00 0.09 -0.02 0.00 0.03 -0.01 -0.00 + 12 1 0.00 -0.00 -0.00 0.02 -0.02 0.02 0.01 -0.01 0.00 + 13 1 -0.00 -0.00 -0.00 -0.28 -0.11 0.23 -0.12 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-0.02 0.01 0.02 0.04 -0.00 -0.06 + 32 1 -0.07 0.38 0.63 0.05 -0.02 0.01 -0.10 0.05 -0.01 + 33 1 0.03 -0.19 -0.29 -0.02 0.03 -0.02 0.05 -0.06 0.04 + 34 1 0.02 -0.11 -0.12 0.04 -0.01 0.01 -0.11 0.01 0.02 + 35 1 -0.05 0.20 0.22 -0.02 0.04 -0.04 0.06 -0.12 0.04 + 36 1 0.01 -0.10 -0.11 -0.01 0.01 0.05 -0.05 0.07 -0.04 + 37 6 0.01 -0.01 -0.00 0.04 -0.03 0.02 -0.06 0.04 -0.07 + 38 1 0.05 0.04 0.01 0.16 -0.01 -0.02 -0.33 0.00 0.04 + 39 1 -0.07 -0.03 0.03 0.01 -0.08 0.07 -0.01 0.16 -0.14 + 40 1 0.02 0.02 0.04 -0.20 -0.10 0.10 0.40 0.20 -0.20 + 41 1 -0.03 -0.02 0.02 -0.12 -0.03 0.03 0.14 -0.06 0.07 + 42 1 0.01 0.03 -0.01 0.04 0.12 -0.12 -0.01 -0.11 0.22 + 43 1 -0.02 0.01 0.02 -0.15 -0.08 0.14 0.27 0.28 -0.26 + 64 65 66 + A A A + Frequencies -- 1037.9530 1043.3334 1044.3625 + Red. masses -- 3.2099 3.1917 1.5643 + Frc consts -- 2.0375 2.0470 1.0053 + IR Inten -- 5.4510 7.2323 5.9168 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.02 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 2 6 -0.00 0.02 -0.02 -0.00 0.00 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0.05 -0.05 -0.03 0.27 0.20 0.05 0.01 0.01 0.00 + 39 1 0.07 -0.03 0.02 -0.33 -0.14 0.15 -0.01 -0.00 0.00 + 40 1 -0.17 -0.09 0.03 0.07 0.07 0.19 0.00 0.00 0.00 + 41 1 -0.33 -0.22 0.26 -0.21 -0.21 0.24 -0.01 -0.01 0.01 + 42 1 0.17 0.39 -0.17 0.12 0.25 -0.04 0.01 0.01 -0.00 + 43 1 -0.20 0.10 0.19 -0.06 0.18 0.07 -0.01 0.00 0.00 + 67 68 69 + A A A + Frequencies -- 1048.3371 1055.0190 1117.9650 + Red. masses -- 2.1976 2.1089 1.3602 + Frc consts -- 1.4230 1.3830 1.0017 + IR Inten -- 2.9436 8.5870 5.4178 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 2 6 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 6 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 + 7 1 -0.02 -0.02 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + 8 1 -0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 + 9 6 0.00 0.00 0.00 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Frequencies -- 1125.3149 1138.9107 1159.2113 + Red. masses -- 1.2430 1.4354 1.3389 + Frc consts -- 0.9274 1.0970 1.0600 + IR Inten -- 6.1590 7.1638 5.4374 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.03 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 2 6 -0.05 0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 3 6 0.06 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 + 4 6 -0.00 -0.02 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 5 6 -0.06 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 6 6 0.06 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 7 1 -0.39 -0.03 0.20 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 8 1 0.47 -0.23 0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 9 6 0.00 0.02 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 10 1 -0.09 0.01 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 11 1 0.09 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 12 1 0.02 -0.04 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 13 1 -0.45 -0.08 0.21 -0.00 0.00 0.00 0.00 0.00 -0.00 + 14 1 0.43 -0.22 0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 + 15 53 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 16 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 17 28 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 18 7 -0.00 -0.00 0.00 -0.01 -0.04 0.02 0.04 0.00 0.01 + 19 6 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.03 -0.01 0.01 + 20 6 -0.00 0.00 -0.00 0.08 0.02 -0.00 -0.03 -0.01 0.00 + 21 6 0.00 0.00 -0.00 -0.03 -0.05 0.04 0.04 -0.03 0.02 + 22 6 0.00 0.00 -0.00 -0.07 0.02 -0.02 -0.03 0.01 -0.01 + 23 6 -0.00 0.00 -0.00 0.02 0.02 -0.01 -0.05 0.05 -0.04 + 24 6 -0.00 0.00 0.00 0.02 0.01 -0.01 -0.06 0.03 -0.04 + 25 6 0.00 0.00 -0.00 0.02 -0.05 0.05 -0.01 0.02 -0.02 + 26 6 0.00 -0.00 0.00 -0.06 -0.02 0.01 0.04 -0.03 0.04 + 27 6 -0.00 -0.00 0.00 0.02 0.06 -0.05 0.01 0.02 -0.02 + 28 6 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.02 0.02 + 29 7 0.00 -0.00 0.00 -0.04 -0.01 -0.00 0.00 -0.03 0.02 + 30 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 -0.01 + 31 1 -0.00 -0.00 -0.00 0.42 0.38 -0.19 -0.21 -0.19 0.09 + 32 1 -0.00 0.00 -0.00 -0.11 -0.06 0.01 0.58 -0.10 0.13 + 33 1 0.00 0.00 0.00 -0.16 0.25 -0.18 -0.06 0.08 -0.05 + 34 1 -0.00 0.00 -0.00 0.26 -0.11 0.12 -0.11 0.04 -0.06 + 35 1 0.00 -0.00 0.00 -0.05 -0.10 0.09 0.12 -0.43 0.43 + 36 1 -0.00 -0.00 0.00 0.43 0.33 -0.22 0.22 0.16 -0.10 + 37 6 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.01 + 38 1 -0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.01 -0.01 -0.01 + 39 1 0.00 0.00 -0.00 -0.02 0.01 -0.01 0.00 -0.02 0.02 + 40 1 -0.00 -0.00 -0.00 0.04 0.02 -0.02 -0.07 -0.03 0.03 + 41 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.03 -0.01 0.00 + 42 1 -0.00 -0.01 -0.00 -0.01 -0.01 0.02 -0.00 0.01 0.02 + 43 1 0.00 -0.01 -0.00 0.03 0.02 -0.03 0.05 0.05 -0.05 + 73 74 75 + A A A + Frequencies -- 1187.0393 1191.4523 1200.1224 + Red. masses -- 1.1027 1.1513 1.8684 + Frc consts -- 0.9155 0.9629 1.5855 + IR Inten -- 0.4683 5.7231 3.4293 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 2 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 + 3 6 0.04 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 4 6 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 5 6 0.04 0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 6 6 -0.04 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 + 7 1 -0.39 -0.09 0.24 0.00 -0.00 -0.00 0.02 0.01 -0.01 + 8 1 0.46 -0.27 0.11 -0.00 0.00 -0.00 -0.01 0.01 -0.00 + 9 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 10 1 0.02 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 11 1 0.02 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 12 1 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 + 13 1 0.46 0.13 -0.25 -0.00 -0.00 0.00 -0.01 -0.00 0.01 + 14 1 -0.36 0.22 -0.07 0.00 -0.00 0.00 0.01 -0.01 0.00 + 15 53 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 16 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 + 17 28 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 18 7 0.00 -0.00 0.00 -0.03 0.00 -0.00 0.10 -0.01 0.02 + 19 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.07 -0.02 0.01 + 20 6 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 0.03 -0.02 + 21 6 -0.00 -0.00 0.00 0.03 -0.01 0.01 -0.03 -0.05 0.03 + 22 6 -0.00 -0.00 -0.00 -0.02 0.03 -0.02 -0.05 -0.01 -0.00 + 23 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.04 0.08 -0.06 + 24 6 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.10 0.02 -0.05 + 25 6 0.00 -0.00 -0.00 0.04 -0.01 0.02 0.00 0.04 -0.03 + 26 6 0.00 0.00 -0.00 -0.01 0.03 -0.03 0.06 0.02 -0.01 + 27 6 -0.00 0.00 -0.00 -0.03 0.00 -0.01 -0.03 0.00 -0.01 + 28 6 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.02 -0.05 0.05 + 29 7 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.02 -0.07 0.07 + 30 6 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.04 0.02 -0.01 + 31 1 0.00 0.00 -0.00 -0.11 -0.15 0.08 0.27 0.33 -0.17 + 32 1 -0.00 -0.00 0.00 0.49 -0.07 0.10 -0.13 -0.04 0.01 + 33 1 0.00 -0.01 0.01 -0.14 0.34 -0.21 0.09 -0.39 0.25 + 34 1 0.01 -0.00 0.00 0.41 -0.09 0.15 0.43 -0.03 0.12 + 35 1 0.00 0.01 -0.01 -0.08 0.35 -0.34 0.06 0.05 -0.04 + 36 1 -0.00 -0.00 0.00 -0.19 -0.11 0.05 -0.35 -0.21 0.11 + 37 6 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.02 -0.03 + 38 1 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.04 -0.03 + 39 1 -0.00 0.00 0.00 0.01 0.02 -0.02 -0.02 -0.06 0.06 + 40 1 -0.01 -0.00 -0.00 0.04 0.02 -0.01 -0.14 -0.07 0.06 + 41 1 0.00 0.00 -0.00 0.03 0.01 -0.01 0.08 0.00 -0.01 + 42 1 0.00 0.01 0.00 0.01 0.01 0.01 0.01 0.03 0.04 + 43 1 0.00 0.01 -0.00 0.04 0.04 -0.04 0.10 0.10 -0.10 + 76 77 78 + A A A + Frequencies -- 1250.8935 1265.6265 1283.2494 + Red. masses -- 2.4114 1.6587 2.0187 + Frc consts -- 2.2231 1.5654 1.9586 + IR Inten -- 1.3229 6.6535 0.4268 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 + 2 6 -0.05 0.06 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 + 3 6 0.06 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 4 6 0.29 -0.05 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 + 5 6 0.08 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 6 6 -0.08 -0.04 0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 7 1 -0.40 0.00 0.17 0.00 -0.00 -0.00 0.01 0.00 0.00 + 8 1 -0.25 0.18 -0.09 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 9 6 -0.10 0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 + 10 1 -0.37 -0.03 0.10 0.01 0.00 -0.00 0.00 -0.00 -0.00 + 11 1 -0.33 0.06 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 12 1 -0.28 0.08 0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 + 13 1 -0.25 -0.11 0.16 0.00 0.00 -0.00 -0.01 -0.00 0.00 + 14 1 -0.33 0.12 0.02 0.02 -0.00 0.01 0.01 0.00 0.01 + 15 53 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 16 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 17 28 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 18 7 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.01 0.00 + 19 6 -0.00 -0.00 -0.00 -0.09 -0.08 0.04 0.14 0.10 -0.05 + 20 6 -0.00 -0.00 0.00 -0.05 -0.02 0.01 0.05 0.03 -0.01 + 21 6 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.06 0.04 + 22 6 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.01 -0.01 0.01 + 23 6 -0.00 0.00 -0.00 -0.00 0.07 -0.05 -0.06 -0.00 -0.01 + 24 6 0.00 0.00 -0.00 0.08 0.01 0.01 -0.01 0.04 -0.04 + 25 6 0.00 -0.00 0.00 0.02 -0.02 0.02 0.01 -0.00 0.00 + 26 6 0.00 0.00 -0.00 0.02 0.01 -0.00 0.07 0.01 0.01 + 27 6 -0.00 -0.00 0.00 -0.02 -0.04 0.03 -0.03 -0.04 0.03 + 28 6 -0.00 -0.00 0.00 -0.09 -0.08 0.05 -0.11 -0.11 0.08 + 29 7 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 0.01 -0.00 + 30 6 0.00 0.00 0.00 0.02 0.03 -0.02 -0.03 -0.04 0.02 + 31 1 0.00 0.00 -0.00 0.18 0.24 -0.12 -0.23 -0.29 0.15 + 32 1 0.01 -0.00 0.00 0.36 -0.03 0.06 -0.37 -0.02 -0.03 + 33 1 0.00 -0.01 0.00 0.10 -0.31 0.20 -0.04 0.11 -0.07 + 34 1 -0.01 0.00 -0.00 -0.36 0.05 -0.11 -0.10 0.02 -0.04 + 35 1 0.00 0.01 -0.01 -0.03 0.28 -0.27 0.03 0.25 -0.23 + 36 1 0.02 0.01 -0.01 0.29 0.16 -0.08 0.32 0.18 -0.10 + 37 6 0.00 -0.00 -0.00 0.04 0.02 -0.01 0.04 0.02 -0.01 + 38 1 0.00 -0.00 -0.00 0.18 -0.00 -0.02 -0.27 -0.00 0.02 + 39 1 0.00 0.00 0.00 0.14 -0.04 0.01 -0.22 0.04 0.00 + 40 1 -0.00 -0.00 -0.00 0.07 0.07 0.02 -0.15 -0.13 -0.01 + 41 1 -0.00 0.01 -0.01 -0.02 0.09 -0.12 -0.01 0.13 -0.17 + 42 1 0.00 0.01 -0.01 0.03 0.14 -0.15 0.03 0.19 -0.20 + 43 1 0.01 0.01 -0.00 0.05 0.11 -0.01 0.10 0.16 -0.04 + 79 80 81 + A A A + Frequencies -- 1298.6316 1351.5147 1356.6845 + Red. masses -- 1.3003 2.6478 6.2538 + Frc consts -- 1.2920 2.8496 6.7819 + IR Inten -- 0.9448 0.6106 9.7860 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.10 -0.09 -0.00 0.01 -0.01 0.00 -0.05 0.05 + 2 6 0.04 -0.01 -0.00 -0.01 -0.00 0.01 0.03 0.02 -0.03 + 3 6 0.02 -0.02 0.02 0.01 -0.01 0.00 -0.02 0.02 -0.01 + 4 6 -0.01 -0.04 0.04 -0.00 0.02 -0.01 -0.00 -0.06 0.05 + 5 6 -0.03 -0.02 0.02 -0.01 -0.00 0.01 0.01 0.02 -0.02 + 6 6 -0.03 -0.00 0.01 0.01 -0.01 0.00 -0.02 0.03 -0.02 + 7 1 -0.43 -0.12 0.28 -0.00 -0.01 -0.00 -0.00 0.02 -0.01 + 8 1 -0.38 0.19 -0.08 0.01 -0.01 0.00 -0.05 0.04 -0.02 + 9 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.02 -0.01 + 10 1 -0.03 0.01 0.02 -0.00 -0.01 -0.01 -0.01 0.02 0.03 + 11 1 0.04 -0.04 -0.01 -0.01 0.01 -0.00 0.02 -0.05 -0.01 + 12 1 0.02 -0.04 0.05 -0.01 0.02 -0.01 0.02 -0.06 0.07 + 13 1 0.37 0.10 -0.18 -0.02 -0.01 0.01 0.06 0.03 -0.05 + 14 1 0.47 -0.30 0.12 0.00 0.00 0.01 0.01 0.02 -0.01 + 15 53 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 16 35 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 17 28 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 18 7 -0.00 -0.00 -0.00 -0.04 0.03 -0.03 0.20 -0.04 0.05 + 19 6 0.00 0.00 -0.00 -0.06 -0.10 0.05 -0.16 0.17 -0.11 + 20 6 0.00 0.00 0.00 -0.00 0.02 -0.02 -0.12 -0.12 0.06 + 21 6 -0.00 -0.00 0.00 -0.02 0.09 -0.06 0.17 0.01 0.02 + 22 6 -0.00 -0.00 0.00 0.05 -0.09 0.06 -0.05 0.12 -0.08 + 23 6 0.00 0.00 0.00 0.13 -0.08 0.08 -0.11 -0.16 0.07 + 24 6 -0.00 0.00 -0.00 -0.12 0.09 -0.09 0.11 0.10 -0.05 + 25 6 -0.00 0.00 -0.00 -0.09 0.03 -0.04 -0.15 0.04 -0.06 + 26 6 0.00 0.00 -0.00 0.10 0.00 0.02 0.03 -0.11 0.11 + 27 6 0.00 0.00 -0.00 0.02 -0.01 0.01 0.12 0.08 -0.05 + 28 6 0.00 0.00 0.00 -0.10 -0.06 0.03 -0.21 0.07 -0.12 + 29 7 0.00 0.00 0.00 0.03 -0.01 0.02 0.06 -0.13 0.13 + 30 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.01 -0.04 0.02 + 31 1 -0.00 -0.00 0.00 0.02 0.07 -0.03 0.06 0.06 -0.07 + 32 1 -0.00 0.00 -0.00 -0.10 0.11 -0.08 -0.16 0.05 -0.05 + 33 1 -0.00 0.00 -0.00 -0.09 0.31 -0.22 0.03 -0.07 0.08 + 34 1 0.00 0.00 0.00 0.36 -0.05 0.11 0.22 -0.04 0.06 + 35 1 0.00 -0.00 0.00 0.13 -0.08 0.10 -0.01 0.09 -0.09 + 36 1 -0.00 -0.00 0.00 0.07 0.02 0.00 -0.03 -0.01 0.03 + 37 6 -0.00 -0.00 -0.00 0.01 -0.03 0.02 0.04 -0.01 0.02 + 38 1 -0.00 -0.00 -0.00 0.26 -0.01 0.00 0.09 0.20 0.14 + 39 1 -0.00 -0.00 0.00 0.27 -0.08 -0.01 0.03 0.24 -0.26 + 40 1 -0.00 -0.00 -0.00 0.17 0.18 0.04 0.12 0.05 -0.13 + 41 1 -0.00 -0.00 0.00 0.01 0.15 -0.26 -0.30 0.07 -0.06 + 42 1 0.00 -0.00 0.00 0.03 0.24 -0.18 -0.05 -0.12 -0.15 + 43 1 0.00 -0.00 -0.00 0.14 0.24 -0.03 -0.07 0.04 0.11 + 82 83 84 + A A A + Frequencies -- 1359.1063 1375.7542 1390.2953 + Red. masses -- 5.4329 6.0036 1.3446 + Frc consts -- 5.9127 6.6949 1.5313 + IR Inten -- 4.3838 0.6567 4.7828 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 0.25 -0.22 0.00 0.02 -0.02 0.01 0.00 -0.01 + 2 6 -0.12 -0.08 0.13 -0.00 -0.01 0.01 -0.00 -0.01 0.01 + 3 6 0.09 -0.10 0.08 -0.00 -0.00 0.00 -0.01 0.01 -0.01 + 4 6 0.02 0.27 -0.25 -0.00 0.02 -0.01 -0.04 0.01 0.00 + 5 6 -0.07 -0.09 0.09 0.00 -0.01 0.01 -0.02 -0.01 0.01 + 6 6 0.11 -0.16 0.09 0.00 -0.01 0.01 0.01 0.01 -0.01 + 7 1 -0.05 -0.10 0.07 0.00 -0.01 0.01 0.07 0.00 -0.03 + 8 1 0.20 -0.20 0.09 0.03 -0.02 0.01 0.06 -0.03 0.01 + 9 6 -0.01 -0.07 0.07 0.01 -0.01 0.00 0.14 -0.00 -0.01 + 10 1 0.10 -0.08 -0.12 -0.02 -0.02 -0.02 -0.41 -0.18 0.01 + 11 1 -0.09 0.27 0.08 -0.01 0.02 0.00 -0.45 -0.08 -0.18 + 12 1 -0.05 0.26 -0.33 -0.02 0.04 -0.02 -0.46 0.22 0.24 + 13 1 -0.28 -0.14 0.24 -0.02 -0.01 0.02 0.07 0.01 -0.03 + 14 1 -0.07 -0.05 0.08 0.01 -0.01 0.01 0.06 -0.03 0.00 + 15 53 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 + 16 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 17 28 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 18 7 0.03 -0.01 0.01 0.23 -0.01 0.04 0.00 0.01 -0.00 + 19 6 -0.02 0.04 -0.02 -0.10 0.09 -0.06 0.00 -0.01 0.01 + 20 6 -0.02 -0.02 0.01 -0.13 -0.09 0.05 -0.00 0.00 -0.00 + 21 6 0.03 -0.01 0.01 0.14 0.04 -0.01 0.00 0.01 -0.00 + 22 6 -0.01 0.03 -0.02 -0.01 0.07 -0.05 0.01 -0.00 0.00 + 23 6 -0.03 -0.01 0.00 -0.13 -0.18 0.09 -0.01 -0.01 0.00 + 24 6 0.05 0.02 -0.00 -0.21 -0.12 0.06 -0.02 -0.00 0.00 + 25 6 -0.02 0.00 -0.01 0.11 -0.02 0.03 -0.00 0.01 -0.01 + 26 6 -0.01 -0.03 0.03 0.04 0.12 -0.10 0.02 0.00 0.00 + 27 6 0.03 0.02 -0.02 -0.12 -0.11 0.08 -0.01 -0.01 0.01 + 28 6 -0.04 0.03 -0.04 0.13 -0.07 0.10 -0.02 -0.01 0.00 + 29 7 0.01 -0.03 0.03 -0.03 0.19 -0.17 0.01 0.00 0.00 + 30 6 0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 -0.00 + 31 1 0.01 0.00 -0.01 0.14 0.20 -0.14 0.01 0.02 -0.01 + 32 1 -0.01 -0.01 0.00 -0.16 0.09 -0.07 -0.00 0.01 -0.01 + 33 1 0.02 -0.06 0.04 -0.04 0.16 -0.07 -0.01 0.03 -0.02 + 34 1 -0.01 -0.00 -0.01 0.10 0.01 0.04 0.04 0.00 0.01 + 35 1 -0.03 0.04 -0.04 0.10 -0.12 0.14 0.02 0.03 -0.02 + 36 1 -0.03 -0.01 0.01 0.25 0.11 -0.07 0.07 0.04 -0.02 + 37 6 0.01 -0.00 0.00 -0.02 -0.02 0.00 0.03 0.05 -0.03 + 38 1 -0.02 0.03 0.02 0.16 0.14 0.09 -0.02 -0.04 -0.03 + 39 1 -0.03 0.04 -0.03 0.13 0.11 -0.17 -0.00 -0.04 0.04 + 40 1 -0.01 -0.02 -0.02 0.11 0.09 -0.04 -0.00 0.00 0.02 + 41 1 -0.05 0.00 0.00 0.23 0.02 -0.10 -0.15 -0.07 0.20 + 42 1 -0.00 -0.03 0.01 0.06 0.22 0.04 -0.05 -0.25 -0.01 + 43 1 -0.04 -0.01 0.04 0.10 0.08 -0.06 -0.08 -0.15 0.01 + 85 86 87 + A A A + Frequencies -- 1391.5829 1395.1478 1428.4078 + Red. masses -- 1.4177 1.3730 1.2064 + Frc consts -- 1.6176 1.5745 1.4502 + IR Inten -- 7.8984 3.7448 11.1937 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 2 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 + 3 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 + 4 6 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 5 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 + 6 6 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 + 7 1 0.04 0.00 -0.02 -0.00 -0.00 0.00 0.01 0.00 -0.01 + 8 1 0.03 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 + 9 6 0.07 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 10 1 -0.21 -0.09 0.01 -0.01 -0.00 0.00 0.01 0.01 0.01 + 11 1 -0.23 -0.04 -0.09 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 + 12 1 -0.23 0.11 0.13 -0.01 0.00 0.00 0.01 -0.02 0.01 + 13 1 0.03 0.01 -0.01 0.00 -0.00 -0.00 0.01 0.01 -0.01 + 14 1 0.04 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 15 53 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 16 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 17 28 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 18 7 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.02 0.02 -0.01 + 19 6 -0.00 0.03 -0.01 0.03 0.03 -0.02 0.04 -0.02 -0.00 + 20 6 0.01 -0.00 0.00 0.04 0.03 -0.01 -0.02 0.01 -0.01 + 21 6 -0.00 -0.02 0.01 -0.01 -0.03 0.02 0.03 -0.00 0.01 + 22 6 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.00 + 23 6 0.01 0.02 -0.01 0.01 0.04 -0.02 -0.08 -0.02 -0.01 + 24 6 0.05 0.01 0.00 0.01 0.01 -0.01 0.02 -0.02 0.02 + 25 6 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 + 26 6 -0.04 -0.01 0.00 -0.01 0.00 -0.00 -0.01 -0.02 0.01 + 27 6 0.03 0.03 -0.02 -0.01 -0.00 -0.00 0.00 0.01 -0.01 + 28 6 0.04 0.02 -0.02 0.02 -0.01 0.02 -0.00 0.02 -0.03 + 29 7 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 + 30 6 -0.00 -0.01 0.01 -0.13 -0.07 0.01 -0.04 0.01 -0.04 + 31 1 -0.03 -0.05 0.03 -0.10 -0.13 0.07 -0.01 0.03 -0.01 + 32 1 0.01 -0.02 0.01 -0.07 -0.03 0.01 -0.08 0.01 -0.02 + 33 1 0.02 -0.08 0.05 0.00 -0.06 0.03 -0.02 0.08 -0.05 + 34 1 -0.08 -0.00 -0.01 -0.06 0.01 -0.02 -0.04 0.01 -0.02 + 35 1 -0.04 -0.06 0.04 -0.01 0.02 -0.02 -0.03 0.04 -0.05 + 36 1 -0.15 -0.09 0.05 -0.02 -0.00 -0.00 0.02 0.02 -0.01 + 37 6 -0.06 -0.10 0.05 0.00 0.03 -0.02 -0.00 -0.02 0.01 + 38 1 0.03 0.06 0.05 0.41 0.33 0.26 -0.33 -0.09 -0.11 + 39 1 -0.01 0.07 -0.07 0.48 0.11 -0.37 0.41 -0.41 0.25 + 40 1 0.00 -0.01 -0.03 0.27 0.28 0.05 0.21 0.27 0.51 + 41 1 0.30 0.15 -0.41 0.00 -0.06 0.12 -0.04 0.06 -0.12 + 42 1 0.10 0.51 0.02 -0.01 -0.07 0.02 0.03 -0.01 0.09 + 43 1 0.17 0.32 -0.02 -0.03 -0.11 -0.02 -0.06 0.13 0.09 + 88 89 90 + A A A + Frequencies -- 1432.4602 1434.2441 1451.0647 + Red. masses -- 1.3522 2.0153 1.1770 + Frc consts -- 1.6347 2.4426 1.4601 + IR Inten -- 2.9248 6.6792 2.3116 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.00 -0.00 0.00 + 2 6 0.06 -0.01 -0.01 0.13 -0.03 -0.02 0.00 -0.00 -0.00 + 3 6 -0.07 0.01 0.01 -0.14 0.03 0.01 -0.01 0.00 -0.00 + 4 6 -0.01 0.01 -0.01 -0.01 0.02 -0.02 0.00 -0.00 0.00 + 5 6 0.06 -0.00 -0.01 0.15 -0.02 -0.03 0.00 -0.00 -0.00 + 6 6 -0.06 0.01 0.01 -0.14 0.03 0.02 -0.01 0.00 0.00 + 7 1 -0.05 -0.04 0.06 -0.09 -0.09 0.13 -0.00 -0.00 0.00 + 8 1 0.09 -0.08 0.05 0.20 -0.17 0.12 0.01 -0.00 0.00 + 9 6 0.01 -0.01 0.01 0.01 -0.03 0.03 0.00 -0.00 0.00 + 10 1 -0.06 -0.05 -0.04 -0.17 -0.14 -0.12 -0.02 -0.01 -0.01 + 11 1 0.05 0.08 0.03 0.14 0.18 0.08 0.01 0.01 0.01 + 12 1 -0.01 0.09 -0.12 -0.03 0.25 -0.29 -0.00 0.02 -0.02 + 13 1 -0.09 -0.06 0.06 -0.18 -0.13 0.15 -0.00 -0.00 0.00 + 14 1 0.07 -0.06 0.05 0.17 -0.18 0.09 0.01 -0.01 -0.00 + 15 53 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 16 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 17 28 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 18 7 -0.02 -0.00 -0.00 0.01 0.00 0.00 0.03 0.00 0.00 + 19 6 0.02 0.00 0.00 -0.02 0.00 -0.00 -0.01 -0.01 0.02 + 20 6 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.02 -0.01 + 21 6 -0.03 -0.01 0.00 0.02 0.00 0.00 0.03 0.00 0.00 + 22 6 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.02 0.02 + 23 6 0.01 0.02 -0.01 -0.00 -0.01 0.00 -0.03 -0.00 -0.00 + 24 6 -0.02 -0.06 0.04 0.02 0.03 -0.03 -0.00 0.04 -0.03 + 25 6 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.02 0.00 0.00 + 26 6 0.00 0.02 -0.02 -0.00 -0.02 0.01 0.00 -0.02 0.02 + 27 6 0.01 -0.01 0.02 0.00 0.01 -0.01 -0.03 0.00 -0.01 + 28 6 -0.01 0.01 -0.03 0.01 -0.00 0.02 0.02 -0.01 -0.01 + 29 7 0.02 0.02 -0.01 -0.01 -0.01 0.01 -0.01 -0.03 0.02 + 30 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.02 0.02 0.02 + 31 1 0.02 0.00 0.00 -0.02 -0.02 0.01 -0.06 -0.03 0.01 + 32 1 0.08 -0.02 0.03 -0.06 0.01 -0.02 -0.12 0.02 -0.02 + 33 1 0.03 -0.06 0.04 -0.02 0.03 -0.02 -0.04 0.08 -0.06 + 34 1 0.11 -0.01 0.04 -0.06 0.01 -0.02 -0.11 0.03 -0.05 + 35 1 0.02 -0.06 0.06 -0.02 0.03 -0.03 -0.02 0.10 -0.10 + 36 1 0.04 0.01 0.01 -0.04 -0.01 0.00 0.04 0.05 -0.04 + 37 6 0.04 -0.03 -0.00 -0.02 0.02 0.01 -0.00 0.01 -0.05 + 38 1 0.06 0.07 0.05 -0.08 -0.07 -0.05 0.28 -0.31 -0.10 + 39 1 -0.03 0.08 -0.08 0.05 -0.09 0.08 -0.12 -0.05 0.10 + 40 1 -0.04 -0.04 -0.05 0.05 0.05 0.07 0.12 0.10 -0.34 + 41 1 -0.41 0.22 -0.32 0.23 -0.14 0.21 0.22 0.01 -0.08 + 42 1 0.00 -0.34 0.18 -0.02 0.20 -0.16 0.20 0.06 0.51 + 43 1 -0.17 0.49 0.26 0.15 -0.30 -0.18 -0.38 -0.01 0.23 + 91 92 93 + A A A + Frequencies -- 1455.1201 1458.7146 1461.4193 + Red. masses -- 1.0649 1.1438 1.2082 + Frc consts -- 1.3285 1.4339 1.5203 + IR Inten -- 4.9214 28.4717 7.4456 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.04 -0.04 + 2 6 0.01 -0.01 0.01 0.01 0.00 -0.00 0.03 -0.02 0.02 + 3 6 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.05 0.01 0.00 + 4 6 -0.01 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.03 -0.02 + 5 6 0.01 -0.00 0.00 -0.00 0.00 0.00 0.07 -0.00 -0.02 + 6 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.02 0.02 + 7 1 0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.04 0.04 + 8 1 0.07 -0.04 0.02 -0.00 0.00 0.00 0.10 -0.08 0.04 + 9 6 0.02 -0.03 -0.04 0.00 -0.01 -0.00 -0.02 0.03 -0.01 + 10 1 -0.04 0.20 0.67 -0.05 -0.01 0.03 0.44 0.17 -0.03 + 11 1 -0.31 0.51 -0.06 0.01 0.08 0.01 -0.26 -0.48 -0.13 + 12 1 0.25 -0.26 0.07 0.01 0.03 -0.05 -0.06 -0.34 0.51 + 13 1 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.15 -0.06 0.10 + 14 1 0.03 -0.03 0.01 0.00 -0.00 -0.01 0.01 -0.05 0.04 + 15 53 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 + 16 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 17 28 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 18 7 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 + 19 6 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 + 20 6 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.00 -0.00 0.00 + 21 6 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 -0.00 + 22 6 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 + 23 6 -0.00 0.00 -0.00 0.04 -0.01 0.01 0.01 -0.00 0.00 + 24 6 0.00 0.00 -0.00 -0.01 0.03 -0.02 -0.00 0.01 -0.00 + 25 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 + 26 6 -0.00 0.00 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+ 94 95 96 + A A A + Frequencies -- 1478.8121 1486.0780 1504.3848 + Red. masses -- 3.0160 2.0454 2.6460 + Frc consts -- 3.8860 2.6614 3.5282 + IR Inten -- 17.4700 77.1959 71.8312 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.11 0.02 0.04 + 2 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.17 0.05 -0.11 + 3 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.08 0.07 + 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.17 0.03 0.02 + 5 6 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.07 -0.07 + 6 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.15 -0.10 0.04 + 7 1 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.45 -0.08 0.27 + 8 1 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.38 0.12 -0.01 + 9 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.06 -0.01 -0.01 + 10 1 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.04 + 11 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.03 0.04 -0.03 + 12 1 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.01 0.02 + 13 1 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.36 -0.03 0.12 + 14 1 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.43 0.26 -0.07 + 15 53 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0.00 0.00 + 33 1 0.03 0.16 -0.10 -0.11 0.26 -0.18 0.00 0.00 0.00 + 34 1 0.05 0.06 -0.04 -0.33 0.05 -0.11 -0.01 0.00 -0.00 + 35 1 -0.02 0.19 -0.18 -0.10 0.11 -0.12 -0.00 0.00 0.00 + 36 1 0.24 0.16 -0.09 -0.15 -0.03 -0.00 -0.01 -0.00 0.00 + 37 6 -0.02 -0.05 0.05 -0.01 -0.00 0.01 -0.00 0.00 -0.00 + 38 1 0.30 0.15 0.12 0.03 0.26 0.11 0.00 -0.02 -0.01 + 39 1 -0.06 0.19 -0.20 -0.04 0.19 -0.16 0.01 -0.02 0.02 + 40 1 -0.18 -0.12 -0.16 -0.21 -0.19 0.05 0.01 0.02 -0.00 + 41 1 0.19 -0.06 0.03 -0.32 0.07 -0.06 0.01 -0.01 0.01 + 42 1 0.01 0.27 -0.13 -0.13 -0.29 -0.12 -0.00 0.00 -0.00 + 43 1 0.07 -0.19 -0.05 0.16 0.27 -0.06 0.01 -0.01 -0.01 + 97 98 99 + A A A + Frequencies -- 1525.3138 1531.2387 1607.2859 + Red. masses -- 3.9093 3.3162 6.3613 + Frc consts -- 5.3588 4.5811 9.6824 + IR Inten -- 50.5464 23.8293 3.3714 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.23 0.21 + 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.09 0.12 -0.16 + 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.11 -0.18 0.14 + 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.29 -0.26 + 5 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 -0.16 0.15 + 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.16 0.19 -0.10 + 7 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.26 0.05 0.05 + 8 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.29 0.04 0.06 + 9 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.02 + 10 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.27 0.06 -0.01 + 11 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.23 -0.07 -0.04 + 12 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.08 0.12 + 13 1 0.01 0.00 0.00 0.00 0.00 -0.00 0.25 -0.09 0.00 + 14 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.32 -0.11 -0.03 + 15 53 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 16 35 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 + 17 28 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 18 7 -0.05 0.06 -0.04 -0.06 -0.01 -0.00 0.00 -0.00 0.00 + 19 6 0.20 0.03 0.00 0.05 0.13 -0.07 -0.00 0.00 -0.00 + 20 6 -0.07 -0.11 0.06 0.00 -0.10 0.06 0.00 -0.00 0.00 + 21 6 -0.08 0.05 -0.04 -0.12 0.02 -0.03 -0.00 0.00 -0.00 + 22 6 0.09 0.04 -0.01 0.03 0.08 -0.04 0.00 0.00 -0.00 + 23 6 -0.11 -0.13 0.06 0.13 -0.11 0.09 0.00 -0.00 0.00 + 24 6 0.15 0.09 -0.04 -0.13 0.10 -0.11 -0.00 -0.00 0.00 + 25 6 -0.05 -0.07 0.05 0.09 0.03 -0.00 0.00 0.00 0.00 + 26 6 -0.06 0.06 -0.07 0.02 -0.08 0.08 -0.00 -0.00 0.00 + 27 6 0.13 0.06 -0.03 -0.11 -0.00 -0.02 -0.00 0.00 -0.00 + 28 6 -0.04 -0.16 0.13 0.14 0.05 -0.01 0.00 -0.00 0.00 + 29 7 -0.07 0.03 -0.05 -0.02 -0.05 0.04 -0.00 0.00 -0.00 + 30 6 -0.07 -0.01 0.01 -0.03 -0.02 0.01 0.00 -0.00 0.00 + 31 1 0.31 0.29 -0.14 0.21 0.09 -0.04 0.00 -0.00 0.00 + 32 1 0.33 0.01 0.03 0.36 -0.04 0.07 0.00 -0.00 0.00 + 33 1 0.10 0.06 -0.02 0.17 -0.25 0.18 0.00 -0.00 0.00 + 34 1 -0.05 -0.09 0.07 -0.30 0.11 -0.15 -0.00 0.00 -0.00 + 35 1 -0.01 -0.26 0.24 -0.05 0.26 -0.25 -0.00 0.00 -0.00 + 36 1 -0.34 -0.26 0.16 0.09 0.15 -0.12 -0.00 -0.00 0.00 + 37 6 0.02 0.05 -0.05 -0.02 -0.02 0.02 0.00 0.00 -0.00 + 38 1 0.11 -0.09 -0.00 -0.07 -0.16 -0.06 -0.00 0.00 0.00 + 39 1 0.00 -0.04 0.01 0.02 -0.12 0.10 0.00 0.00 -0.00 + 40 1 0.02 0.05 -0.09 0.13 0.12 -0.02 0.00 0.00 0.00 + 41 1 0.03 0.01 0.02 -0.15 0.02 -0.03 -0.01 0.00 -0.00 + 42 1 0.06 -0.04 0.13 -0.08 -0.15 -0.05 -0.00 -0.01 0.00 + 43 1 -0.10 0.01 0.03 0.11 0.15 -0.04 0.00 0.01 0.00 + 100 101 102 + A A A + Frequencies -- 1660.4088 1662.4416 1667.8761 + Red. masses -- 6.3144 7.6034 7.5012 + Frc consts -- 10.2568 12.3808 12.2944 + IR Inten -- 15.8300 13.7728 69.4801 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.08 0.00 -0.03 0.01 -0.00 -0.00 -0.01 -0.00 0.00 + 2 6 -0.27 0.01 0.08 -0.02 0.00 0.00 0.02 0.00 -0.01 + 3 6 0.34 -0.12 0.01 0.03 -0.01 0.00 -0.03 0.01 -0.00 + 4 6 -0.28 0.00 0.07 -0.02 0.00 0.00 0.02 0.00 -0.01 + 5 6 0.32 0.06 -0.14 0.03 0.00 -0.01 -0.03 -0.00 0.01 + 6 6 -0.22 0.05 0.02 -0.02 0.01 0.00 0.02 -0.00 -0.00 + 7 1 0.12 0.12 -0.17 0.01 0.01 -0.01 -0.01 -0.01 0.01 + 8 1 -0.34 0.26 -0.16 -0.03 0.02 -0.01 0.03 -0.02 0.01 + 9 6 0.05 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 10 1 -0.02 -0.01 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 11 1 0.05 0.05 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 12 1 0.06 -0.00 -0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 13 1 -0.36 -0.14 0.21 -0.03 -0.01 0.02 0.03 0.01 -0.02 + 14 1 0.07 -0.15 0.10 0.01 -0.01 0.01 -0.01 0.01 -0.01 + 15 53 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 16 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 17 28 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 18 7 0.02 -0.01 0.01 -0.21 0.06 -0.06 0.14 -0.04 0.04 + 19 6 -0.02 0.02 -0.01 0.19 -0.12 0.09 -0.12 0.12 -0.08 + 20 6 0.02 -0.00 0.00 -0.19 -0.01 -0.01 0.10 -0.03 0.03 + 21 6 -0.04 0.01 -0.01 0.35 -0.07 0.08 -0.22 0.07 -0.07 + 22 6 0.02 -0.02 0.02 -0.18 0.17 -0.13 0.12 -0.15 0.11 + 23 6 -0.02 0.00 -0.01 0.16 -0.05 0.06 -0.07 0.04 -0.04 + 24 6 0.00 0.00 -0.00 -0.06 0.09 -0.09 -0.09 0.09 -0.09 + 25 6 0.00 -0.00 0.00 0.13 -0.08 0.10 0.25 -0.12 0.16 + 26 6 -0.00 0.01 -0.01 -0.05 0.18 -0.18 -0.12 0.23 -0.24 + 27 6 -0.00 -0.00 0.00 -0.02 -0.10 0.09 0.05 -0.10 0.10 + 28 6 -0.00 0.00 -0.00 -0.08 0.09 -0.11 -0.19 0.11 -0.15 + 29 7 -0.00 -0.01 0.01 0.05 -0.11 0.11 0.08 -0.15 0.15 + 30 6 0.00 -0.00 0.00 -0.03 0.01 -0.00 0.01 -0.01 0.00 + 31 1 0.01 -0.01 0.01 -0.08 0.14 -0.09 0.10 -0.05 0.04 + 32 1 0.05 -0.00 0.01 -0.39 0.01 -0.06 0.25 0.02 0.02 + 33 1 0.01 0.02 -0.02 -0.05 -0.21 0.13 0.01 0.16 -0.10 + 34 1 -0.00 -0.00 0.00 -0.17 -0.04 0.00 -0.29 -0.03 -0.03 + 35 1 0.00 -0.01 0.01 0.02 -0.20 0.19 -0.03 -0.27 0.25 + 36 1 0.00 -0.00 0.00 0.11 -0.03 0.05 0.08 -0.10 0.11 + 37 6 -0.00 -0.00 -0.00 0.00 -0.01 0.02 0.01 -0.01 0.02 + 38 1 -0.02 0.01 0.00 0.12 0.01 0.01 -0.10 -0.02 -0.01 + 39 1 -0.00 0.00 -0.00 -0.01 0.02 -0.02 0.00 -0.02 0.02 + 40 1 0.01 0.00 0.01 -0.09 -0.04 -0.03 0.07 0.04 0.02 + 41 1 0.01 0.00 -0.00 0.02 -0.00 0.01 0.05 -0.00 0.00 + 42 1 0.00 0.01 0.01 0.01 0.06 -0.05 0.02 0.11 -0.08 + 43 1 -0.01 -0.00 0.00 -0.01 -0.07 0.02 -0.03 -0.11 0.03 + 103 104 105 + A A A + Frequencies -- 1679.6070 1691.9663 3041.3387 + Red. masses -- 6.0922 7.3481 1.0422 + Frc consts -- 10.1260 12.3939 5.6798 + IR Inten -- 78.9081 0.2737 35.6451 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + 2 6 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 + 3 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 + 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + 6 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 + 7 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 + 8 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 + 9 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.02 -0.01 + 10 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.12 -0.38 0.13 + 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.11 0.04 -0.44 + 12 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.38 0.54 0.41 + 13 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 + 14 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 15 53 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 + 16 35 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 + 17 28 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 18 7 -0.06 -0.05 0.02 0.08 0.07 -0.03 0.00 0.00 0.00 + 19 6 0.08 0.15 -0.08 -0.08 -0.16 0.08 0.00 -0.00 0.00 + 20 6 -0.16 -0.18 0.09 0.19 0.19 -0.09 0.00 0.00 -0.00 + 21 6 0.09 0.10 -0.05 -0.15 -0.09 0.03 -0.00 0.00 -0.00 + 22 6 0.02 -0.19 0.12 0.04 0.18 -0.10 0.00 0.00 0.00 + 23 6 0.03 0.19 -0.11 -0.16 -0.22 0.11 -0.00 0.00 -0.00 + 24 6 0.21 0.04 0.00 0.24 0.15 -0.07 -0.00 -0.00 0.00 + 25 6 -0.21 -0.01 -0.04 -0.19 -0.05 -0.00 0.00 0.00 0.00 + 26 6 0.11 0.08 -0.05 0.09 0.12 -0.09 0.00 0.00 0.00 + 27 6 -0.21 -0.14 0.08 -0.22 -0.16 0.09 0.00 0.00 0.00 + 28 6 0.16 0.09 -0.04 0.17 0.08 -0.03 -0.00 0.00 -0.00 + 29 7 -0.05 -0.06 0.04 -0.07 -0.08 0.05 0.00 0.00 -0.00 + 30 6 -0.03 -0.02 0.01 0.02 0.02 -0.01 -0.00 -0.00 0.00 + 31 1 0.21 0.22 -0.11 -0.18 -0.21 0.11 0.00 -0.00 -0.00 + 32 1 -0.04 0.13 -0.09 0.12 -0.14 0.10 -0.00 -0.00 0.00 + 33 1 -0.16 0.26 -0.18 0.18 -0.14 0.12 -0.00 -0.00 -0.00 + 34 1 0.29 -0.11 0.14 0.15 -0.12 0.14 -0.00 -0.00 0.00 + 35 1 0.16 -0.03 0.06 0.16 -0.08 0.11 -0.00 -0.00 -0.00 + 36 1 0.26 0.17 -0.10 0.24 0.15 -0.08 -0.00 0.00 -0.00 + 37 6 -0.02 -0.02 0.02 -0.02 -0.02 0.01 -0.00 -0.00 0.00 + 38 1 -0.05 -0.07 -0.02 0.05 0.07 0.02 0.00 0.00 -0.00 + 39 1 -0.01 -0.05 0.04 0.01 0.05 -0.04 0.00 0.00 0.00 + 40 1 0.06 0.06 -0.02 -0.07 -0.06 0.02 0.00 -0.00 0.00 + 41 1 -0.05 -0.00 -0.00 -0.06 -0.00 0.00 0.00 0.00 0.00 + 42 1 -0.04 -0.06 -0.01 -0.04 -0.07 -0.01 0.00 -0.00 -0.00 + 43 1 0.06 0.05 -0.02 0.07 0.06 -0.03 -0.00 0.00 -0.00 + 106 107 108 + A A A + Frequencies -- 3055.5104 3057.7314 3125.0401 + Red. masses -- 1.0385 1.0385 1.0971 + Frc consts -- 5.7126 5.7206 6.3127 + IR Inten -- 30.4020 14.6073 12.6624 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 4 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 7 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 8 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 + 9 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 -0.07 + 10 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.13 0.39 -0.15 + 11 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.17 -0.09 0.63 + 12 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.30 0.42 0.31 + 13 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 + 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + 15 53 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 + 16 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 17 28 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 18 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 20 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 22 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 23 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 26 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 + 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 28 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 29 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 30 6 0.04 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 + 31 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 + 34 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 36 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 + 37 6 -0.01 -0.01 0.01 -0.03 -0.03 0.03 -0.00 0.00 0.00 + 38 1 -0.05 -0.27 0.58 0.01 0.07 -0.15 0.00 -0.00 0.00 + 39 1 -0.12 -0.38 -0.37 0.03 0.10 0.10 0.00 0.00 0.00 + 40 1 -0.31 0.36 -0.03 0.08 -0.10 0.01 -0.00 0.00 -0.00 + 41 1 0.01 0.11 0.07 0.05 0.45 0.28 -0.00 -0.00 -0.00 + 42 1 0.15 -0.05 -0.05 0.59 -0.18 -0.20 0.00 -0.00 -0.00 + 43 1 -0.07 0.02 -0.10 -0.28 0.08 -0.39 0.00 -0.00 0.00 + 109 110 111 + A A A + Frequencies -- 3149.8816 3151.7303 3163.7899 + Red. masses -- 1.1022 1.1013 1.1042 + Frc consts -- 6.4431 6.4454 6.5121 + IR Inten -- 6.3773 12.3507 5.8894 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 4 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 7 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 8 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 0.02 + 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 0.06 + 10 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.24 0.72 -0.24 + 11 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.15 0.06 -0.57 + 12 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.04 0.05 + 13 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.03 0.02 + 14 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 + 15 53 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 16 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 17 28 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 18 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 20 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 22 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 23 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 24 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 26 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 29 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 30 6 -0.01 -0.02 -0.09 -0.00 -0.01 -0.02 0.00 -0.00 0.00 + 31 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 33 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 34 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 35 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 36 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 37 6 -0.01 0.02 0.01 0.04 -0.06 -0.05 -0.00 -0.00 -0.00 + 38 1 -0.06 -0.27 0.55 -0.01 -0.06 0.13 0.00 0.00 -0.00 + 39 1 0.17 0.52 0.51 0.04 0.12 0.12 0.00 0.00 0.00 + 40 1 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 + 41 1 -0.02 -0.15 -0.09 0.08 0.65 0.40 0.00 0.00 0.00 + 42 1 0.13 -0.03 -0.04 -0.55 0.15 0.17 -0.00 0.00 0.00 + 43 1 -0.00 0.00 -0.00 0.03 -0.02 0.04 0.00 -0.00 0.00 + 112 113 114 + A A A + Frequencies -- 3176.6289 3177.9939 3188.1189 + Red. masses -- 1.1051 1.1053 1.0896 + Frc consts -- 6.5704 6.5770 6.5252 + IR Inten -- 5.9031 6.5108 10.1502 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 + 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.05 -0.06 + 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 + 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 7 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.12 0.18 -0.14 + 8 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.46 -0.53 0.65 + 9 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 10 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 + 11 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.03 + 12 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 13 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.05 0.08 -0.05 + 14 1 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.03 -0.04 0.04 + 15 53 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 16 35 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 17 28 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 + 18 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 + 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 26 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 + 29 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 30 6 0.04 -0.08 0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 + 31 1 0.02 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 33 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 34 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 36 1 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.00 0.00 -0.00 + 37 6 0.01 0.00 0.01 -0.07 0.00 -0.06 -0.00 0.00 0.00 + 38 1 0.04 0.16 -0.35 0.00 0.02 -0.04 -0.00 -0.00 0.00 + 39 1 0.08 0.19 0.21 0.01 0.02 0.02 -0.00 -0.00 -0.00 + 40 1 -0.56 0.65 -0.07 -0.05 0.06 -0.01 0.00 -0.00 0.00 + 41 1 -0.00 -0.03 -0.02 0.01 0.23 0.13 0.00 -0.00 -0.00 + 42 1 -0.03 0.01 0.01 0.38 -0.11 -0.14 0.00 -0.00 -0.00 + 43 1 -0.05 0.02 -0.07 0.50 -0.15 0.68 -0.00 0.00 -0.00 + 115 116 117 + A A A + Frequencies -- 3189.8608 3213.0448 3217.6801 + Red. masses -- 1.0893 1.0946 1.0898 + Frc consts -- 6.5307 6.6578 6.6476 + IR Inten -- 10.1427 1.6266 2.2952 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 3 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 5 6 0.04 -0.06 0.04 -0.02 0.02 -0.01 0.00 -0.00 0.00 + 6 6 0.01 0.02 -0.02 0.04 0.05 -0.05 -0.00 -0.00 0.00 + 7 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 + 8 1 0.06 0.07 -0.08 0.01 0.02 -0.02 0.00 0.00 -0.00 + 9 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 10 1 -0.01 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 11 1 0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 + 12 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 + 13 1 -0.44 0.69 -0.45 0.16 -0.25 0.16 -0.00 0.01 -0.00 + 14 1 -0.16 -0.20 0.21 -0.47 -0.56 0.59 0.01 0.01 -0.01 + 15 53 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 16 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 17 28 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 18 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 19 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 + 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 + 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 23 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 25 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 + 26 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.02 -0.00 + 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.02 + 28 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 29 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 30 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 31 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.03 -0.02 + 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.10 0.06 + 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.02 -0.00 + 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.15 0.12 + 35 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.85 0.19 0.02 + 36 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.25 0.21 -0.26 + 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 40 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 41 1 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 + 42 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 43 1 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.01 + 118 119 120 + A A A + Frequencies -- 3219.9482 3220.4687 3235.6689 + Red. masses -- 1.0901 1.0943 1.0966 + Frc consts -- 6.6592 6.6868 6.7647 + IR Inten -- 3.2161 4.0211 2.6528 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 2 6 0.00 -0.00 0.00 0.04 -0.06 0.04 -0.00 0.00 -0.00 + 3 6 -0.00 -0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 -0.00 + 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 6 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 7 1 -0.02 0.03 -0.03 -0.46 0.67 -0.50 0.00 -0.00 0.00 + 8 1 0.01 0.01 -0.01 0.12 0.14 -0.17 -0.00 -0.00 0.00 + 9 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 10 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 11 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 12 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 + 13 1 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.00 -0.00 0.00 + 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 15 53 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 16 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 17 28 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 + 18 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 20 6 -0.02 0.02 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 + 21 6 -0.01 -0.07 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 + 22 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 + 23 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 24 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 + 26 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 + 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.05 + 28 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 29 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 30 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 31 1 0.32 -0.22 0.16 -0.02 0.01 -0.01 0.08 -0.05 0.04 + 32 1 0.17 0.74 -0.43 -0.01 -0.04 0.02 -0.00 -0.01 0.01 + 33 1 -0.18 -0.06 0.01 0.01 0.00 -0.00 0.07 0.03 -0.00 + 34 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.07 -0.15 0.12 + 35 1 0.12 0.03 0.00 -0.02 -0.00 -0.00 0.37 0.08 0.00 + 36 1 -0.04 0.03 -0.04 0.01 -0.01 0.01 0.52 -0.45 0.56 + 37 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 39 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 40 1 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 41 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 42 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.02 + 121 122 123 + A A A + Frequencies -- 3237.8672 3248.1801 3258.4257 + Red. masses -- 1.0970 1.0977 1.0939 + Frc consts -- 6.7758 6.8234 6.8430 + IR Inten -- 1.6112 0.2110 1.4541 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 3 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 4 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 7 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 8 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 9 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 11 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 12 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 14 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 15 53 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 16 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 17 28 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 18 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 20 6 -0.06 0.04 -0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 + 21 6 0.01 0.03 -0.02 0.00 0.02 -0.01 -0.00 -0.01 0.01 + 22 6 -0.01 -0.01 0.00 0.05 0.02 -0.00 -0.06 -0.02 0.00 + 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 24 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 25 6 0.00 0.00 -0.00 -0.02 -0.05 0.04 -0.02 -0.04 0.03 + 26 6 0.01 0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 + 27 6 0.01 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 + 28 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 + 29 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 31 1 0.69 -0.46 0.33 0.08 -0.05 0.04 -0.03 0.02 -0.01 + 32 1 -0.08 -0.32 0.19 -0.04 -0.17 0.10 0.03 0.14 -0.08 + 33 1 0.17 0.06 -0.01 -0.53 -0.19 0.02 0.73 0.26 -0.03 + 34 1 -0.02 -0.04 0.03 0.26 0.55 -0.44 0.20 0.43 -0.34 + 35 1 -0.07 -0.02 -0.00 0.23 0.05 0.01 0.11 0.02 0.00 + 36 1 -0.06 0.05 -0.07 0.06 -0.05 0.06 0.01 -0.01 0.02 + 37 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 39 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 40 1 0.02 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 41 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 42 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 1 and mass 1.00783 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 6 and mass 12.00000 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 1 and mass 1.00783 + Atom 12 has atomic number 1 and mass 1.00783 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 1 and mass 1.00783 + Atom 15 has atomic number 53 and mass 126.90040 + Atom 16 has atomic number 35 and mass 78.91834 + Atom 17 has atomic number 28 and mass 57.93535 + Atom 18 has atomic number 7 and mass 14.00307 + Atom 19 has atomic number 6 and mass 12.00000 + Atom 20 has atomic number 6 and mass 12.00000 + Atom 21 has atomic number 6 and mass 12.00000 + Atom 22 has atomic number 6 and mass 12.00000 + Atom 23 has atomic number 6 and mass 12.00000 + Atom 24 has atomic number 6 and mass 12.00000 + Atom 25 has atomic number 6 and mass 12.00000 + Atom 26 has atomic number 6 and mass 12.00000 + Atom 27 has atomic number 6 and mass 12.00000 + Atom 28 has atomic number 6 and mass 12.00000 + Atom 29 has atomic number 7 and mass 14.00307 + Atom 30 has atomic number 6 and mass 12.00000 + Atom 31 has atomic number 1 and mass 1.00783 + Atom 32 has atomic number 1 and mass 1.00783 + Atom 33 has atomic number 1 and mass 1.00783 + Atom 34 has atomic number 1 and mass 1.00783 + Atom 35 has atomic number 1 and mass 1.00783 + Atom 36 has atomic number 1 and mass 1.00783 + Atom 37 has atomic number 6 and mass 12.00000 + Atom 38 has atomic number 1 and mass 1.00783 + Atom 39 has atomic number 1 and mass 1.00783 + Atom 40 has atomic number 1 and mass 1.00783 + Atom 41 has atomic number 1 and mass 1.00783 + Atom 42 has atomic number 1 and mass 1.00783 + Atom 43 has atomic number 1 and mass 1.00783 + Molecular mass: 538.90891 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 9866.65486******************** + X 0.99101 -0.13137 0.02542 + Y 0.13293 0.94492 -0.29908 + Z 0.01527 0.29977 0.95389 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.00878 0.00681 0.00639 + Rotational constants (GHZ): 0.18291 0.14183 0.13311 + 1 imaginary frequencies ignored. + Zero-point vibrational energy 879887.3 (Joules/Mol) + 210.29812 (Kcal/Mol) + Warning -- explicit consideration of 37 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 25.82 46.70 69.18 76.24 85.39 + (Kelvin) 101.22 111.50 118.91 136.24 143.63 + 159.94 198.98 218.58 231.52 245.11 + 253.95 263.54 280.82 292.85 299.64 + 349.93 375.94 405.76 421.24 471.33 + 488.86 514.01 613.56 624.08 664.37 + 666.83 691.41 711.52 773.09 786.76 + 827.17 832.73 913.10 921.78 944.79 + 1026.25 1036.83 1085.74 1102.04 1139.53 + 1142.47 1166.97 1206.43 1218.62 1221.21 + 1320.05 1325.39 1360.39 1379.49 1420.19 + 1429.05 1439.09 1450.35 1464.48 1471.52 + 1484.10 1486.83 1493.38 1501.12 1502.60 + 1508.32 1517.94 1608.50 1619.08 1638.64 + 1667.85 1707.88 1714.23 1726.71 1799.76 + 1820.95 1846.31 1868.44 1944.53 1951.97 + 1955.45 1979.40 2000.32 2002.18 2007.31 + 2055.16 2060.99 2063.56 2087.76 2093.59 + 2098.76 2102.66 2127.68 2138.13 2164.47 + 2194.59 2203.11 2312.53 2388.96 2391.88 + 2399.70 2416.58 2434.36 4375.81 4396.20 + 4399.39 4496.24 4531.98 4534.64 4551.99 + 4570.46 4572.42 4586.99 4589.50 4622.85 + 4629.52 4632.79 4633.54 4655.41 4658.57 + 4673.41 4688.15 + + Zero-point correction= 0.335131 (Hartree/Particle) + Thermal correction to Energy= 0.359570 + Thermal correction to Enthalpy= 0.360514 + Thermal correction to Gibbs Free Energy= 0.277545 + Sum of electronic and zero-point Energies= -5222.900365 + Sum of electronic and thermal Energies= -5222.875927 + Sum of electronic and thermal Enthalpies= -5222.874982 + Sum of electronic and thermal Free Energies= -5222.957951 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 225.634 88.895 174.623 + Electronic 0.000 0.000 1.377 + Translational 0.889 2.981 44.739 + Rotational 0.889 2.981 35.786 + Vibrational 223.856 82.934 92.721 + Vibration 1 0.593 1.986 6.849 + Vibration 2 0.594 1.983 5.673 + Vibration 3 0.595 1.978 4.895 + Vibration 4 0.596 1.976 4.703 + Vibration 5 0.597 1.974 4.479 + Vibration 6 0.598 1.968 4.143 + Vibration 7 0.599 1.964 3.953 + Vibration 8 0.600 1.961 3.827 + Vibration 9 0.603 1.953 3.561 + Vibration 10 0.604 1.949 3.458 + Vibration 11 0.607 1.940 3.248 + Vibration 12 0.614 1.915 2.827 + Vibration 13 0.619 1.901 2.648 + Vibration 14 0.622 1.890 2.539 + Vibration 15 0.625 1.879 2.432 + Vibration 16 0.628 1.871 2.365 + Vibration 17 0.631 1.863 2.296 + Vibration 18 0.636 1.847 2.178 + Vibration 19 0.639 1.835 2.101 + Vibration 20 0.642 1.828 2.059 + Vibration 21 0.659 1.774 1.779 + Vibration 22 0.669 1.744 1.653 + Vibration 23 0.681 1.707 1.521 + Vibration 24 0.688 1.687 1.458 + Vibration 25 0.711 1.620 1.272 + Vibration 26 0.720 1.596 1.213 + Vibration 27 0.732 1.560 1.134 + Vibration 28 0.788 1.413 0.870 + Vibration 29 0.794 1.397 0.846 + Vibration 30 0.819 1.335 0.761 + Vibration 31 0.821 1.331 0.756 + Vibration 32 0.837 1.293 0.709 + Vibration 33 0.850 1.262 0.672 + Vibration 34 0.892 1.167 0.571 + Vibration 35 0.902 1.147 0.551 + Vibration 36 0.931 1.086 0.495 + Vibration 37 0.935 1.077 0.488 + Q Log10(Q) Ln(Q) + Total Bot 0.217837-127 -127.661869 -293.952316 + Total V=0 0.307419D+27 26.487730 60.990253 + Vib (Bot) 0.149976-143 -143.823979 -331.166950 + Vib (Bot) 1 0.115439D+02 1.062352 2.446155 + Vib (Bot) 2 0.637852D+01 0.804720 1.852936 + Vib (Bot) 3 0.430038D+01 0.633506 1.458703 + Vib (Bot) 4 0.390004D+01 0.591069 1.360986 + Vib (Bot) 5 0.347975D+01 0.541547 1.246959 + Vib (Bot) 6 0.293137D+01 0.467071 1.075470 + Vib (Bot) 7 0.265847D+01 0.424632 0.977750 + Vib (Bot) 8 0.249092D+01 0.396360 0.912653 + Vib (Bot) 9 0.216942D+01 0.336344 0.774460 + Vib (Bot) 10 0.205595D+01 0.313012 0.720738 + Vib (Bot) 11 0.184193D+01 0.265272 0.610812 + Vib (Bot) 12 0.147097D+01 0.167604 0.385923 + Vib (Bot) 13 0.133394D+01 0.125135 0.288135 + Vib (Bot) 14 0.125597D+01 0.098980 0.227911 + Vib (Bot) 15 0.118282D+01 0.072917 0.167897 + Vib (Bot) 16 0.113929D+01 0.056634 0.130406 + Vib (Bot) 17 0.109531D+01 0.039537 0.091038 + Vib (Bot) 18 0.102344D+01 0.010063 0.023171 + Vib (Bot) 19 0.978302D+00 -0.009527 -0.021937 + Vib (Bot) 20 0.954357D+00 -0.020289 -0.046718 + Vib (Bot) 21 0.805022D+00 -0.094192 -0.216885 + Vib (Bot) 22 0.742873D+00 -0.129085 -0.297230 + Vib (Bot) 23 0.681015D+00 -0.166843 -0.384170 + Vib (Bot) 24 0.652182D+00 -0.185631 -0.427432 + Vib (Bot) 25 0.571203D+00 -0.243210 -0.560011 + Vib (Bot) 26 0.546566D+00 -0.262358 -0.604101 + Vib (Bot) 27 0.513992D+00 -0.289044 -0.665548 + Vib (Bot) 28 0.409712D+00 -0.387521 -0.892301 + Vib (Bot) 29 0.400520D+00 -0.397376 -0.914993 + Vib (Bot) 30 0.367807D+00 -0.434380 -1.000197 + Vib (Bot) 31 0.365933D+00 -0.436598 -1.005305 + Vib (Bot) 32 0.347859D+00 -0.458596 -1.055957 + Vib (Bot) 33 0.333953D+00 -0.476315 -1.096756 + Vib (Bot) 34 0.295606D+00 -0.529287 -1.218727 + Vib (Bot) 35 0.287861D+00 -0.540817 -1.245276 + Vib (Bot) 36 0.266403D+00 -0.574462 -1.322747 + Vib (Bot) 37 0.263604D+00 -0.579048 -1.333308 + Vib (V=0) 0.211651D+11 10.325620 23.775618 + Vib (V=0) 1 0.120547D+02 1.081156 2.489454 + Vib (V=0) 2 0.689809D+01 0.838729 1.931244 + Vib (V=0) 3 0.482935D+01 0.683888 1.574711 + Vib (V=0) 4 0.443196D+01 0.646596 1.488841 + Vib (V=0) 5 0.401548D+01 0.603738 1.390158 + Vib (V=0) 6 0.347371D+01 0.540793 1.245223 + Vib (V=0) 7 0.320508D+01 0.505839 1.164737 + Vib (V=0) 8 0.304061D+01 0.482961 1.112058 + Vib (V=0) 9 0.272629D+01 0.435573 1.002943 + Vib (V=0) 10 0.261588D+01 0.417617 0.961599 + Vib (V=0) 11 0.240858D+01 0.381762 0.879039 + Vib (V=0) 12 0.205363D+01 0.312522 0.719608 + Vib (V=0) 13 0.192457D+01 0.284333 0.654700 + Vib (V=0) 14 0.185184D+01 0.267603 0.616179 + Vib (V=0) 15 0.178415D+01 0.251432 0.578944 + Vib (V=0) 16 0.174418D+01 0.241591 0.556284 + Vib (V=0) 17 0.170404D+01 0.231479 0.533000 + Vib (V=0) 18 0.163905D+01 0.214592 0.494116 + Vib (V=0) 19 0.159867D+01 0.203759 0.469172 + Vib (V=0) 20 0.157740D+01 0.197943 0.455780 + Vib (V=0) 21 0.144766D+01 0.160667 0.369949 + Vib (V=0) 22 0.139547D+01 0.144719 0.333229 + Vib (V=0) 23 0.134486D+01 0.128676 0.296287 + Vib (V=0) 24 0.132179D+01 0.121163 0.278988 + Vib (V=0) 25 0.125913D+01 0.100069 0.230418 + Vib (V=0) 26 0.124077D+01 0.093690 0.215729 + Vib (V=0) 27 0.121707D+01 0.085315 0.196445 + Vib (V=0) 28 0.114642D+01 0.059345 0.136647 + Vib (V=0) 29 0.114064D+01 0.057147 0.131587 + Vib (V=0) 30 0.112071D+01 0.049494 0.113963 + Vib (V=0) 31 0.111960D+01 0.049064 0.112974 + Vib (V=0) 32 0.110910D+01 0.044972 0.103551 + Vib (V=0) 33 0.110127D+01 0.041893 0.096463 + Vib (V=0) 34 0.108085D+01 0.033764 0.077745 + Vib (V=0) 35 0.107694D+01 0.032193 0.074127 + Vib (V=0) 36 0.106654D+01 0.027978 0.064422 + Vib (V=0) 37 0.106523D+01 0.027444 0.063192 + Electronic 0.200000D+01 0.301030 0.693147 + Translational 0.491730D+09 8.691727 20.013441 + Rotational 0.147691D+08 7.169353 16.508046 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000002261 -0.000001587 0.000000179 + 2 6 0.000001579 0.000000654 0.000000515 + 3 6 0.000000371 0.000000022 0.000000454 + 4 6 -0.000000819 -0.000000904 -0.000000514 + 5 6 0.000000332 -0.000001177 0.000001914 + 6 6 0.000000963 0.000000154 0.000000038 + 7 1 -0.000000326 0.000000341 -0.000000191 + 8 1 0.000000054 -0.000000025 -0.000000090 + 9 6 -0.000000050 -0.000000216 0.000000172 + 10 1 0.000000075 0.000000272 -0.000000536 + 11 1 -0.000000121 -0.000000056 -0.000000394 + 12 1 -0.000000107 0.000000336 -0.000000303 + 13 1 0.000000016 -0.000000120 0.000000070 + 14 1 -0.000000309 0.000000506 -0.000001053 + 15 53 -0.000001280 -0.000000888 0.000001761 + 16 35 0.000000895 0.000000226 -0.000000070 + 17 28 0.000000258 0.000000658 -0.000000914 + 18 7 -0.000000919 -0.000000236 -0.000000189 + 19 6 0.000000239 0.000000255 0.000000139 + 20 6 -0.000000183 0.000000113 -0.000000073 + 21 6 -0.000000384 -0.000000087 0.000000199 + 22 6 -0.000000012 0.000000122 0.000000075 + 23 6 0.000000050 -0.000000330 0.000000272 + 24 6 0.000000292 0.000000166 -0.000000342 + 25 6 0.000000190 -0.000000134 0.000000200 + 26 6 0.000000013 -0.000000128 -0.000000413 + 27 6 -0.000000142 -0.000000687 0.000000847 + 28 6 0.000000168 -0.000000416 0.000000231 + 29 7 0.000001092 0.000002217 -0.000001603 + 30 6 0.000000279 0.000000687 0.000000097 + 31 1 -0.000000185 0.000000007 0.000000204 + 32 1 -0.000000182 -0.000000052 0.000000113 + 33 1 -0.000000006 0.000000014 -0.000000073 + 34 1 -0.000000036 -0.000000015 -0.000000187 + 35 1 0.000000096 0.000000052 -0.000000265 + 36 1 0.000000242 -0.000000004 -0.000000239 + 37 6 -0.000000007 -0.000000176 -0.000000493 + 38 1 -0.000000197 0.000000165 0.000000310 + 39 1 -0.000000252 -0.000000275 0.000000305 + 40 1 -0.000000179 -0.000000321 0.000000799 + 41 1 -0.000000079 0.000000459 -0.000000898 + 42 1 0.000000417 -0.000000075 0.000000273 + 43 1 0.000000420 0.000000481 -0.000000329 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000002261 RMS 0.000000595 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Leave Link 716 at Thu Nov 9 18:11:23 2023, MaxMem= 4718592000 cpu: 6.4 elap: 0.2 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Red2BG is reusing G-inverse. + Internal Forces: Max 0.000003609 RMS 0.000000567 + Search for a saddle point. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- -0.00696 0.00024 0.00062 0.00112 0.00303 + Eigenvalues --- 0.00374 0.00876 0.00907 0.01139 0.01234 + Eigenvalues --- 0.01401 0.01536 0.01550 0.01637 0.01726 + Eigenvalues --- 0.01777 0.01866 0.01978 0.02006 0.02061 + Eigenvalues --- 0.02188 0.02263 0.02273 0.02323 0.02344 + Eigenvalues --- 0.02364 0.02413 0.02465 0.02501 0.02565 + Eigenvalues --- 0.02714 0.02854 0.02893 0.02951 0.03262 + Eigenvalues --- 0.04104 0.04281 0.04952 0.05250 0.05266 + Eigenvalues --- 0.05452 0.05555 0.05589 0.05656 0.06068 + Eigenvalues --- 0.07773 0.07844 0.10403 0.10649 0.10931 + Eigenvalues --- 0.11039 0.11349 0.11380 0.11509 0.11776 + Eigenvalues --- 0.11899 0.11917 0.12078 0.12167 0.12284 + Eigenvalues --- 0.12343 0.13065 0.13484 0.13791 0.14079 + Eigenvalues --- 0.14115 0.14201 0.14866 0.15068 0.15475 + Eigenvalues --- 0.17548 0.17632 0.18992 0.19246 0.19272 + Eigenvalues --- 0.19458 0.19717 0.19999 0.20259 0.21408 + Eigenvalues --- 0.24722 0.25088 0.29717 0.30525 0.31453 + Eigenvalues --- 0.32838 0.32949 0.33651 0.33816 0.33888 + Eigenvalues --- 0.34365 0.34478 0.34659 0.34927 0.35091 + Eigenvalues --- 0.35112 0.35323 0.35695 0.35869 0.36103 + Eigenvalues --- 0.36342 0.36530 0.36573 0.36617 0.36904 + Eigenvalues --- 0.36965 0.37136 0.37898 0.40323 0.41406 + Eigenvalues --- 0.42626 0.45421 0.46010 0.46883 0.46932 + Eigenvalues --- 0.47187 0.49116 0.50031 0.51597 0.52421 + Eigenvalues --- 0.52616 0.57269 0.57560 + Eigenvectors required to have negative eigenvalues: + R3 D5 D6 A27 D11 + 1 0.45178 0.30135 0.27460 0.25242 -0.24050 + D12 R17 A33 D14 D53 + 1 -0.22973 -0.22529 -0.17926 -0.17740 0.17290 + Angle between quadratic step and forces= 78.54 degrees. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00023311 RMS(Int)= 0.00000007 + Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.46D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66294 -0.00000 0.00000 0.00001 0.00001 2.66295 + R2 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65965 + R3 4.34229 -0.00000 0.00000 -0.00013 -0.00013 4.34216 + R4 3.89900 0.00000 0.00000 0.00008 0.00008 3.89908 + R5 2.61861 -0.00000 0.00000 -0.00001 -0.00001 2.61860 + R6 2.06287 0.00000 0.00000 -0.00000 -0.00000 2.06286 + R7 2.65775 0.00000 0.00000 0.00001 0.00001 2.65776 + R8 2.06810 -0.00000 0.00000 0.00000 0.00000 2.06810 + R9 2.64353 0.00000 0.00000 -0.00001 -0.00001 2.64352 + R10 2.83246 -0.00000 0.00000 -0.00000 -0.00000 2.83246 + R11 2.63175 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-0.04593 + D113 -0.29191 -0.00000 0.00000 -0.00009 -0.00009 -0.29200 + D114 3.09255 -0.00000 0.00000 0.00002 0.00002 3.09257 + D115 -1.71385 0.00000 0.00000 0.00074 0.00074 -1.71311 + D116 2.51208 0.00000 0.00000 0.00067 0.00067 2.51274 + D117 0.37286 0.00000 0.00000 0.00070 0.00070 0.37356 + D118 1.43089 0.00000 0.00000 0.00072 0.00072 1.43161 + D119 -0.62637 0.00000 0.00000 0.00065 0.00065 -0.62573 + D120 -2.76559 0.00000 0.00000 0.00068 0.00068 -2.76491 + Item Value Threshold Converged? + Maximum Force 0.000004 0.000450 YES + RMS Force 0.000001 0.000300 YES + Maximum Displacement 0.001459 0.001800 YES + RMS Displacement 0.000233 0.001200 YES + Predicted change in Energy=-2.231996D-09 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4092 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.4074 -DE/DX = 0.0 ! + ! R3 R(1,15) 2.2978 -DE/DX = 0.0 ! + ! R4 R(1,17) 2.0633 -DE/DX = 0.0 ! + ! R5 R(2,3) 1.3857 -DE/DX = 0.0 ! + ! R6 R(2,7) 1.0916 -DE/DX = 0.0 ! + ! R7 R(3,4) 1.4064 -DE/DX = 0.0 ! + ! R8 R(3,8) 1.0944 -DE/DX = 0.0 ! + ! R9 R(4,5) 1.3989 -DE/DX = 0.0 ! + ! R10 R(4,9) 1.4989 -DE/DX = 0.0 ! + ! R11 R(5,6) 1.3927 -DE/DX = 0.0 ! + ! R12 R(5,13) 1.0942 -DE/DX = 0.0 ! + ! R13 R(6,14) 1.0925 -DE/DX = 0.0 ! + ! R14 R(9,10) 1.0994 -DE/DX = 0.0 ! + ! R15 R(9,11) 1.1005 -DE/DX = 0.0 ! + ! R16 R(9,12) 1.1044 -DE/DX = 0.0 ! + ! R17 R(15,17) 2.6887 -DE/DX = 0.0 ! + ! R18 R(16,17) 2.3907 -DE/DX = 0.0 ! + ! R19 R(17,18) 2.056 -DE/DX = 0.0 ! + ! R20 R(17,29) 2.1011 -DE/DX = 0.0 ! + ! R21 R(18,19) 1.3411 -DE/DX = 0.0 ! + ! R22 R(18,23) 1.3453 -DE/DX = 0.0 ! + ! R23 R(19,20) 1.4015 -DE/DX = 0.0 ! + ! R24 R(19,30) 1.491 -DE/DX = 0.0 ! + ! R25 R(20,21) 1.3867 -DE/DX = 0.0 ! + ! R26 R(20,31) 1.0911 -DE/DX = 0.0 ! + ! R27 R(21,22) 1.3905 -DE/DX = 0.0 ! + ! R28 R(21,32) 1.0923 -DE/DX = 0.0 ! + ! R29 R(22,23) 1.394 -DE/DX = 0.0 ! + ! R30 R(22,33) 1.0889 -DE/DX = 0.0 ! + ! R31 R(23,24) 1.4825 -DE/DX = 0.0 ! + ! R32 R(24,25) 1.395 -DE/DX = 0.0 ! + ! R33 R(24,29) 1.3415 -DE/DX = 0.0 ! + ! R34 R(25,26) 1.3897 -DE/DX = 0.0 ! + ! R35 R(25,34) 1.0891 -DE/DX = 0.0 ! + ! R36 R(26,27) 1.3874 -DE/DX = 0.0 ! + ! R37 R(26,35) 1.0923 -DE/DX = 0.0 ! + ! R38 R(27,28) 1.4008 -DE/DX = 0.0 ! + ! R39 R(27,36) 1.0912 -DE/DX = 0.0 ! + ! R40 R(28,29) 1.3396 -DE/DX = 0.0 ! + ! R41 R(28,37) 1.4911 -DE/DX = 0.0 ! + ! R42 R(30,38) 1.1011 -DE/DX = 0.0 ! + ! R43 R(30,39) 1.1004 -DE/DX = 0.0 ! + ! R44 R(30,40) 1.098 -DE/DX = 0.0 ! + ! R45 R(37,41) 1.1006 -DE/DX = 0.0 ! + ! R46 R(37,42) 1.1006 -DE/DX = 0.0 ! + ! R47 R(37,43) 1.0979 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 118.7632 -DE/DX = 0.0 ! + ! A2 A(2,1,15) 117.9691 -DE/DX = 0.0 ! + ! A3 A(2,1,17) 115.7936 -DE/DX = 0.0 ! + ! A4 A(6,1,15) 114.2066 -DE/DX = 0.0 ! + ! A5 A(6,1,17) 105.8211 -DE/DX = 0.0 ! + ! A6 A(1,2,3) 119.792 -DE/DX = 0.0 ! + ! A7 A(1,2,7) 119.9663 -DE/DX = 0.0 ! + ! A8 A(3,2,7) 120.1854 -DE/DX = 0.0 ! + ! A9 A(2,3,4) 121.7233 -DE/DX = 0.0 ! + ! A10 A(2,3,8) 119.006 -DE/DX = 0.0 ! + ! A11 A(4,3,8) 119.2697 -DE/DX = 0.0 ! + ! A12 A(3,4,5) 117.6109 -DE/DX = 0.0 ! + ! A13 A(3,4,9) 120.884 -DE/DX = 0.0 ! + ! A14 A(5,4,9) 121.5041 -DE/DX = 0.0 ! + ! A15 A(4,5,6) 121.585 -DE/DX = 0.0 ! + ! A16 A(4,5,13) 119.3645 -DE/DX = 0.0 ! + ! A17 A(6,5,13) 119.0503 -DE/DX = 0.0 ! + ! A18 A(1,6,5) 119.8181 -DE/DX = 0.0 ! + ! A19 A(1,6,14) 119.8088 -DE/DX = 0.0 ! + ! A20 A(5,6,14) 120.3535 -DE/DX = 0.0 ! + ! A21 A(4,9,10) 111.645 -DE/DX = 0.0 ! + ! A22 A(4,9,11) 111.7732 -DE/DX = 0.0 ! + ! A23 A(4,9,12) 110.7313 -DE/DX = 0.0 ! + ! A24 A(10,9,11) 108.0765 -DE/DX = 0.0 ! + ! A25 A(10,9,12) 107.3022 -DE/DX = 0.0 ! + ! A26 A(11,9,12) 107.0895 -DE/DX = 0.0 ! + ! A27 A(1,17,16) 146.1509 -DE/DX = 0.0 ! + ! A28 A(1,17,18) 99.587 -DE/DX = 0.0 ! + ! A29 A(1,17,29) 89.5959 -DE/DX = 0.0 ! + ! A30 A(15,17,16) 103.8397 -DE/DX = 0.0 ! + ! A31 A(15,17,18) 104.3978 -DE/DX = 0.0 ! + ! A32 A(15,17,29) 145.5834 -DE/DX = 0.0 ! + ! A33 A(16,17,18) 112.5376 -DE/DX = 0.0 ! + ! A34 A(16,17,29) 106.0596 -DE/DX = 0.0 ! + ! A35 A(18,17,29) 79.3822 -DE/DX = 0.0 ! + ! A36 A(17,18,19) 126.2444 -DE/DX = 0.0 ! + ! A37 A(17,18,23) 113.1141 -DE/DX = 0.0 ! + ! A38 A(19,18,23) 120.6036 -DE/DX = 0.0 ! + ! A39 A(18,19,20) 120.2309 -DE/DX = 0.0 ! + ! A40 A(18,19,30) 118.7959 -DE/DX = 0.0 ! + ! A41 A(20,19,30) 120.9663 -DE/DX = 0.0 ! + ! A42 A(19,20,21) 119.7349 -DE/DX = 0.0 ! + ! A43 A(19,20,31) 119.224 -DE/DX = 0.0 ! + ! A44 A(21,20,31) 121.0396 -DE/DX = 0.0 ! + ! A45 A(20,21,22) 119.0545 -DE/DX = 0.0 ! + ! A46 A(20,21,32) 120.5967 -DE/DX = 0.0 ! + ! A47 A(22,21,32) 120.3217 -DE/DX = 0.0 ! + ! A48 A(21,22,23) 118.7099 -DE/DX = 0.0 ! + ! A49 A(21,22,33) 120.3624 -DE/DX = 0.0 ! + ! A50 A(23,22,33) 120.9088 -DE/DX = 0.0 ! + ! A51 A(18,23,22) 121.4458 -DE/DX = 0.0 ! + ! A52 A(18,23,24) 116.0326 -DE/DX = 0.0 ! + ! A53 A(22,23,24) 122.3947 -DE/DX = 0.0 ! + ! A54 A(23,24,25) 122.6507 -DE/DX = 0.0 ! + ! A55 A(23,24,29) 115.6001 -DE/DX = 0.0 ! + ! A56 A(25,24,29) 121.6614 -DE/DX = 0.0 ! + ! A57 A(24,25,26) 118.5618 -DE/DX = 0.0 ! + ! A58 A(24,25,34) 121.0497 -DE/DX = 0.0 ! + ! A59 A(26,25,34) 120.3883 -DE/DX = 0.0 ! + ! A60 A(25,26,27) 119.0694 -DE/DX = 0.0 ! + ! A61 A(25,26,35) 120.3191 -DE/DX = 0.0 ! + ! A62 A(27,26,35) 120.6037 -DE/DX = 0.0 ! + ! A63 A(26,27,28) 119.6859 -DE/DX = 0.0 ! + ! A64 A(26,27,36) 121.0298 -DE/DX = 0.0 ! + ! A65 A(28,27,36) 119.2842 -DE/DX = 0.0 ! + ! A66 A(27,28,29) 120.3351 -DE/DX = 0.0 ! + ! A67 A(27,28,37) 121.1723 -DE/DX = 0.0 ! + ! A68 A(29,28,37) 118.4923 -DE/DX = 0.0 ! + ! A69 A(17,29,24) 111.3438 -DE/DX = 0.0 ! + ! A70 A(17,29,28) 126.8167 -DE/DX = 0.0 ! + ! A71 A(24,29,28) 120.5899 -DE/DX = 0.0 ! + ! A72 A(19,30,38) 110.2111 -DE/DX = 0.0 ! + ! A73 A(19,30,39) 110.5818 -DE/DX = 0.0 ! + ! A74 A(19,30,40) 110.544 -DE/DX = 0.0 ! + ! A75 A(38,30,39) 106.9697 -DE/DX = 0.0 ! + ! A76 A(38,30,40) 109.9775 -DE/DX = 0.0 ! + ! A77 A(39,30,40) 108.4766 -DE/DX = 0.0 ! + ! A78 A(28,37,41) 110.1164 -DE/DX = 0.0 ! + ! A79 A(28,37,42) 110.3354 -DE/DX = 0.0 ! + ! A80 A(28,37,43) 110.8868 -DE/DX = 0.0 ! + ! A81 A(41,37,42) 106.9838 -DE/DX = 0.0 ! + ! A82 A(41,37,43) 108.0698 -DE/DX = 0.0 ! + ! A83 A(42,37,43) 110.3458 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) -8.9459 -DE/DX = 0.0 ! + ! D2 D(6,1,2,7) 173.7745 -DE/DX = 0.0 ! + ! D3 D(15,1,2,3) -154.139 -DE/DX = 0.0 ! + ! D4 D(15,1,2,7) 28.5814 -DE/DX = 0.0 ! + ! D5 D(17,1,2,3) 118.6946 -DE/DX = 0.0 ! + ! D6 D(17,1,2,7) -58.585 -DE/DX = 0.0 ! + ! D7 D(2,1,6,5) 9.1222 -DE/DX = 0.0 ! + ! D8 D(2,1,6,14) -172.4833 -DE/DX = 0.0 ! + ! D9 D(15,1,6,5) 155.5668 -DE/DX = 0.0 ! + ! D10 D(15,1,6,14) -26.0387 -DE/DX = 0.0 ! + ! D11 D(17,1,6,5) -123.0581 -DE/DX = 0.0 ! + ! D12 D(17,1,6,14) 55.3364 -DE/DX = 0.0 ! + ! D13 D(2,1,17,16) 175.3532 -DE/DX = 0.0 ! + ! D14 D(2,1,17,18) 13.6011 -DE/DX = 0.0 ! + ! D15 D(2,1,17,29) -65.5592 -DE/DX = 0.0 ! + ! D16 D(6,1,17,16) -50.8242 -DE/DX = 0.0 ! + ! D17 D(6,1,17,18) 147.4237 -DE/DX = 0.0 ! + ! D18 D(6,1,17,29) 68.2634 -DE/DX = 0.0 ! + ! D19 D(1,2,3,4) 2.7515 -DE/DX = 0.0 ! + ! D20 D(1,2,3,8) -176.8785 -DE/DX = 0.0 ! + ! D21 D(7,2,3,4) -179.975 -DE/DX = 0.0 ! + ! D22 D(7,2,3,8) 0.395 -DE/DX = 0.0 ! + ! D23 D(2,3,4,5) 3.2943 -DE/DX = 0.0 ! + ! D24 D(2,3,4,9) -176.3425 -DE/DX = 0.0 ! + ! D25 D(8,3,4,5) -177.0766 -DE/DX = 0.0 ! + ! D26 D(8,3,4,9) 3.2866 -DE/DX = 0.0 ! + ! D27 D(3,4,5,6) -3.1111 -DE/DX = 0.0 ! + ! D28 D(3,4,5,13) 176.7459 -DE/DX = 0.0 ! + ! D29 D(9,4,5,6) 176.5234 -DE/DX = 0.0 ! + ! D30 D(9,4,5,13) -3.6197 -DE/DX = 0.0 ! + ! D31 D(3,4,9,10) -160.238 -DE/DX = 0.0 ! + ! D32 D(3,4,9,11) -39.0413 -DE/DX = 0.0 ! + ! D33 D(3,4,9,12) 80.2684 -DE/DX = 0.0 ! + ! D34 D(5,4,9,10) 20.1395 -DE/DX = 0.0 ! + ! D35 D(5,4,9,11) 141.3362 -DE/DX = 0.0 ! + ! D36 D(5,4,9,12) -99.3542 -DE/DX = 0.0 ! + ! D37 D(4,5,6,1) -3.1063 -DE/DX = 0.0 ! + ! D38 D(4,5,6,14) 178.5081 -DE/DX = 0.0 ! + ! D39 D(13,5,6,1) 177.0363 -DE/DX = 0.0 ! + ! D40 D(13,5,6,14) -1.3493 -DE/DX = 0.0 ! + ! D41 D(1,17,18,19) 106.249 -DE/DX = 0.0 ! + ! D42 D(1,17,18,23) -71.5062 -DE/DX = 0.0 ! + ! D43 D(15,17,18,19) 49.0912 -DE/DX = 0.0 ! + ! D44 D(15,17,18,23) -128.6639 -DE/DX = 0.0 ! + ! D45 D(16,17,18,19) -62.8661 -DE/DX = 0.0 ! + ! D46 D(16,17,18,23) 119.3787 -DE/DX = 0.0 ! + ! D47 D(29,17,18,19) -165.9828 -DE/DX = 0.0 ! + ! D48 D(29,17,18,23) 16.262 -DE/DX = 0.0 ! + ! D49 D(1,17,29,24) 80.769 -DE/DX = 0.0 ! + ! D50 D(1,17,29,28) -86.3887 -DE/DX = 0.0 ! + ! D51 D(15,17,29,24) 80.9555 -DE/DX = 0.0 ! + ! D52 D(15,17,29,28) -86.2023 -DE/DX = 0.0 ! + ! D53 D(16,17,29,24) -129.6635 -DE/DX = 0.0 ! + ! D54 D(16,17,29,28) 63.1787 -DE/DX = 0.0 ! + ! D55 D(18,17,29,24) -19.0637 -DE/DX = 0.0 ! + ! D56 D(18,17,29,28) 173.7785 -DE/DX = 0.0 ! + ! D57 D(17,18,19,20) -172.84 -DE/DX = 0.0 ! + ! D58 D(17,18,19,30) 8.1082 -DE/DX = 0.0 ! + ! D59 D(23,18,19,20) 4.7612 -DE/DX = 0.0 ! + ! D60 D(23,18,19,30) -174.2906 -DE/DX = 0.0 ! + ! D61 D(17,18,23,22) 172.7477 -DE/DX = 0.0 ! + ! D62 D(17,18,23,24) -11.254 -DE/DX = 0.0 ! + ! D63 D(19,18,23,22) -5.1489 -DE/DX = 0.0 ! + ! D64 D(19,18,23,24) 170.8494 -DE/DX = 0.0 ! + ! D65 D(18,19,20,21) -0.9989 -DE/DX = 0.0 ! + ! D66 D(18,19,20,31) 179.4457 -DE/DX = 0.0 ! + ! D67 D(30,19,20,21) 178.0321 -DE/DX = 0.0 ! + ! D68 D(30,19,20,31) -1.5233 -DE/DX = 0.0 ! + ! D69 D(18,19,30,38) 35.7953 -DE/DX = 0.0 ! + ! D70 D(18,19,30,39) -82.2693 -DE/DX = 0.0 ! + ! D71 D(18,19,30,40) 157.5822 -DE/DX = 0.0 ! + ! D72 D(20,19,30,38) -143.2494 -DE/DX = 0.0 ! + ! D73 D(20,19,30,39) 98.686 -DE/DX = 0.0 ! + ! D74 D(20,19,30,40) -21.4624 -DE/DX = 0.0 ! + ! D75 D(19,20,21,22) -2.36 -DE/DX = 0.0 ! + ! D76 D(19,20,21,32) 179.5254 -DE/DX = 0.0 ! + ! D77 D(31,20,21,22) 177.1872 -DE/DX = 0.0 ! + ! D78 D(31,20,21,32) -0.9274 -DE/DX = 0.0 ! + ! D79 D(20,21,22,23) 2.0237 -DE/DX = 0.0 ! + ! D80 D(20,21,22,33) -176.4103 -DE/DX = 0.0 ! + ! D81 D(32,21,22,23) -179.8564 -DE/DX = 0.0 ! + ! D82 D(32,21,22,33) 1.7096 -DE/DX = 0.0 ! + ! D83 D(21,22,23,18) 1.685 -DE/DX = 0.0 ! + ! D84 D(21,22,23,24) -174.0561 -DE/DX = 0.0 ! + ! D85 D(33,22,23,18) -179.8898 -DE/DX = 0.0 ! + ! D86 D(33,22,23,24) 4.3691 -DE/DX = 0.0 ! + ! D87 D(18,23,24,25) 177.8672 -DE/DX = 0.0 ! + ! D88 D(18,23,24,29) -5.4908 -DE/DX = 0.0 ! + ! D89 D(22,23,24,25) -6.1761 -DE/DX = 0.0 ! + ! D90 D(22,23,24,29) 170.4659 -DE/DX = 0.0 ! + ! D91 D(23,24,25,26) 174.8142 -DE/DX = 0.0 ! + ! D92 D(23,24,25,34) -4.9934 -DE/DX = 0.0 ! + ! D93 D(29,24,25,26) -1.6277 -DE/DX = 0.0 ! + ! D94 D(29,24,25,34) 178.5648 -DE/DX = 0.0 ! + ! D95 D(23,24,29,17) 18.7875 -DE/DX = 0.0 ! + ! D96 D(23,24,29,28) -173.1418 -DE/DX = 0.0 ! + ! D97 D(25,24,29,17) -164.5342 -DE/DX = 0.0 ! + ! D98 D(25,24,29,28) 3.5365 -DE/DX = 0.0 ! + ! D99 D(24,25,26,27) -1.0997 -DE/DX = 0.0 ! + ! D100 D(24,25,26,35) 179.9143 -DE/DX = 0.0 ! + ! D101 D(34,25,26,27) 178.7091 -DE/DX = 0.0 ! + ! D102 D(34,25,26,35) -0.2768 -DE/DX = 0.0 ! + ! D103 D(25,26,27,28) 1.9416 -DE/DX = 0.0 ! + ! D104 D(25,26,27,36) -178.1714 -DE/DX = 0.0 ! + ! D105 D(35,26,27,28) -179.0755 -DE/DX = 0.0 ! + ! D106 D(35,26,27,36) 0.8116 -DE/DX = 0.0 ! + ! D107 D(26,27,28,29) -0.112 -DE/DX = 0.0 ! + ! D108 D(26,27,28,37) -179.9287 -DE/DX = 0.0 ! + ! D109 D(36,27,28,29) 179.999 -DE/DX = 0.0 ! + ! D110 D(36,27,28,37) 0.1822 -DE/DX = 0.0 ! + ! D111 D(27,28,29,17) 163.4532 -DE/DX = 0.0 ! + ! D112 D(27,28,29,24) -2.6313 -DE/DX = 0.0 ! + ! D113 D(37,28,29,17) -16.7252 -DE/DX = 0.0 ! + ! D114 D(37,28,29,24) 177.1903 -DE/DX = 0.0 ! + ! D115 D(27,28,37,41) -98.1962 -DE/DX = 0.0 ! + ! D116 D(27,28,37,42) 143.9315 -DE/DX = 0.0 ! + ! D117 D(27,28,37,43) 21.3634 -DE/DX = 0.0 ! + ! D118 D(29,28,37,41) 81.9837 -DE/DX = 0.0 ! + ! D119 D(29,28,37,42) -35.8885 -DE/DX = 0.0 ! + ! D120 D(29,28,37,43) -158.4566 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Nov 9 18:11:24 2023, MaxMem= 4718592000 cpu: 12.8 elap: 0.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l9999.exe) + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.403793D+01 0.102634D+02 0.342350D+02 + x -0.321615D+01 -0.817463D+01 -0.272676D+02 + y 0.173474D+01 0.440928D+01 0.147078D+02 + z 0.171812D+01 0.436703D+01 0.145669D+02 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.308784D+03 0.457570D+02 0.509115D+02 + aniso 0.108805D+03 0.161233D+02 0.179395D+02 + xx 0.370499D+03 0.549023D+02 0.610870D+02 + yx 0.113060D+02 0.167538D+01 0.186411D+01 + yy 0.283095D+03 0.419503D+02 0.466760D+02 + zx 0.126944D+02 0.188112D+01 0.209303D+01 + zy 0.278193D+02 0.412240D+01 0.458679D+01 + zz 0.272757D+03 0.404184D+02 0.449716D+02 + + ---------------------------------------------------------------------- + + Dipole orientation: + 6 0.46049952 -3.00427117 0.06395112 + 6 1.55129463 -3.14945809 2.48888878 + 6 0.21335712 -4.24785054 4.45372173 + 6 -2.18437256 -5.33106387 4.07795601 + 6 -3.13138580 -5.38492974 1.61046669 + 6 -1.81733814 -4.29856985 -0.39432709 + 1 3.40962137 -2.32304363 2.83395959 + 1 1.04301283 -4.26056016 6.34806643 + 6 -3.66686687 -6.37213935 6.25538731 + 1 -5.13155442 -7.70127935 5.61951943 + 1 -2.44557515 -7.36101591 7.61757325 + 1 -4.62880667 -4.83900657 7.29448380 + 1 -4.94575893 -6.30534217 1.24057690 + 1 -2.57030582 -4.40275655 -2.31390779 + 53 3.12484438 -2.82224640 -3.36002415 + 35 -1.34949970 3.08002280 -4.89337890 + 28 -0.05700827 0.59186518 -1.35103694 + 7 2.13285282 2.59511010 1.15623737 + 6 4.40283786 3.61621299 0.67960810 + 6 5.81939988 4.69249198 2.64160965 + 6 4.84790134 4.73356009 5.07495890 + 6 2.43531700 3.78406084 5.50197322 + 6 1.10646631 2.74790408 3.47710374 + 6 -1.55916454 1.91504314 3.69995724 + 6 -2.85281355 1.88576008 5.99672499 + 6 -5.40642036 1.27269568 5.99174057 + 6 -6.58784663 0.75563413 3.70911552 + 6 -5.17926139 0.78358199 1.46796239 + 7 -2.70374172 1.31038851 1.52022816 + 6 5.36107148 3.61765774 -1.97001328 + 1 7.67000267 5.49920583 2.22188038 + 1 5.93516535 5.55250329 6.62658728 + 1 1.58964612 3.89648248 7.37461675 + 1 -1.89407995 2.33766040 7.76087273 + 1 -6.47143088 1.23076362 7.75943108 + 1 -8.60236093 0.32246586 3.62898835 + 6 -6.38565468 0.24006962 -1.01980738 + 1 3.78911631 3.90467170 -3.30279598 + 1 6.22481021 1.78437612 -2.43599556 + 1 6.78842826 5.10138296 -2.22727170 + 1 -6.05666540 -1.74216105 -1.55645203 + 1 -5.53807593 1.42094804 -2.50749907 + 1 -8.43507719 0.55132250 -0.93181310 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.403793D+01 0.102634D+02 0.342350D+02 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.403793D+01 0.102634D+02 0.342350D+02 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.308784D+03 0.457570D+02 0.509115D+02 + aniso 0.108805D+03 0.161233D+02 0.179395D+02 + xx 0.328329D+03 0.486533D+02 0.541341D+02 + yx 0.371149D+02 0.549986D+01 0.611942D+01 + yy 0.267522D+03 0.396426D+02 0.441084D+02 + zx -0.342993D+02 -0.508263D+01 -0.565518D+01 + zy -0.106839D+02 -0.158320D+01 -0.176154D+01 + zz 0.330500D+03 0.489751D+02 0.544921D+02 + + ---------------------------------------------------------------------- + Unable to Open any file for archive entry. + 1\1\GINC-JST250\Freq\UPBE1PBE\Gen\C19H19Br1I1N2Ni1(2)\GALLARAT\09-Nov- + 2023\0\\#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UPBE1PBE/ChkBa + s Freq\\Cat1_TSOA_CfA\\0,2\C,-0.2733325089,-1.3109194849,0.8914850367\ + C,-0.9934975239,-0.6879559486,1.9302473186\C,-2.3540836873,-0.91720776 + 02,2.0584488136\C,-3.0374614575,-1.806200892,1.2095012846\C,-2.2824207 + 625,-2.5122703173,0.2670121422\C,-0.9135362266,-2.3006807851,0.1224793 + 258\H,-0.4882131493,0.0072439795,2.6033162334\H,-2.9104768389,-0.38701 + 36654,2.8375584521\C,-4.5228263132,-1.979078959,1.3116135753\H,-4.8538 + 005878,-2.9219734817,0.8532695442\H,-4.8639070617,-1.9698016851,2.3578 + 907131\H,-5.0485407029,-1.1587842819,0.791596203\H,-2.7762762647,-3.25 + 08306918,-0.3717498828\H,-0.3388337084,-2.880720444,-0.6034146483\I,1. + 9753900767,-1.6670393952,1.2021224495\Br,2.0573874658,0.1349637279,-2. + 3708108739\Ni,0.6278760336,-0.0417377509,-0.4627863761\N,0.4686835582, + 1.7292534775,0.5693241352\C,1.4659243336,2.3796236962,1.1866222899\C,1 + .1917052686,3.5014061133,1.9807639842\C,-0.1139967626,3.9501200597,2.1 + 098590287\C,-1.1231086386,3.3033417474,1.4050080768\C,-0.7915365032,2. + 196891168,0.6245581096\C,-1.7740967336,1.5252863744,-0.2594332491\C,-3 + .1257771575,1.8696205561,-0.2808779239\C,-3.9514893761,1.2617005862,-1 + .2189226425\C,-3.4020448245,0.3545055356,-2.1132845576\C,-2.0402202532 + ,0.0367995121,-2.0305705472\N,-1.268325612,0.6058137436,-1.0951821325\ + C,2.8642855469,1.8996413238,0.9935749742\H,2.0145676112,4.0126792359,2 + .4828516062\H,-0.3446469677,4.8182340721,2.7313099986\H,-2.1464672869, + 3.6734374188,1.444665443\H,-3.5303703897,2.6006397156,0.4176952378\H,- + 5.0146343329,1.5089697142,-1.2602534008\H,-4.0149147998,-0.1191480486, + -2.8819290746\C,-1.415003256,-0.9323896495,-2.9756332013\H,3.000837206 + 7,1.5291843366,-0.0343175763\H,3.0814772581,1.0588978669,1.6694825857\ + 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termination of Gaussian 16 at Thu Nov 9 18:11:24 2023. diff --git a/mol/Cat1_TSOA_CfA_Cf0_SPC.com b/mol/Cat1_TSOA_CfA_Cf0_SPC.com new file mode 100644 index 0000000..4783d0a --- /dev/null +++ b/mol/Cat1_TSOA_CfA_Cf0_SPC.com @@ -0,0 +1,52 @@ +%nprocs=36 +%mem=36000MB +%chk=Cat1_TSOA_CfA_SPC.chk +#p m06/Def2TZVP scrf=(smd,solvent=1,4-Dioxane) + +Cat1_TSOA_CfA_SPC + +0 2 +C 0.226025 -1.199781 -0.990960 +C 0.906590 -0.472939 -1.988097 +C 2.257942 -0.694406 -2.200195 +C 2.968596 -1.672907 -1.482188 +C 2.248169 -2.471870 -0.588012 +C 0.889059 -2.269669 -0.361212 +H 0.379547 0.293085 -2.559998 +H 2.785251 -0.086750 -2.942078 +C 4.446304 -1.841789 -1.667876 +H 4.787385 -2.830132 -1.328000 +H 4.741661 -1.722257 -2.721249 +H 5.002351 -1.084775 -1.086998 +H 2.761867 -3.277266 -0.054314 +H 0.340645 -2.921081 0.323299 +I -2.037543 -1.508522 -1.237956 +Br -1.946028 -0.099408 2.507149 +Ni -0.602652 -0.078248 0.529733 +N -0.470662 1.792281 -0.313301 +C -1.487198 2.510389 -0.812804 +C -1.236484 3.709338 -1.493919 +C 0.066821 4.162311 -1.632043 +C 1.099058 3.438328 -1.045717 +C 0.790607 2.256396 -0.374024 +C 1.803856 1.488673 0.388765 +C 3.158586 1.821489 0.386982 +C 4.018133 1.112129 1.217212 +C 3.498983 0.117259 2.032990 +C 2.131723 -0.182462 1.977209 +N 1.325664 0.487645 1.143077 +C -2.880605 2.019969 -0.610393 +H -2.075207 4.275871 -1.901568 +H 0.278964 5.090782 -2.166796 +H 2.123397 3.805062 -1.090897 +H 3.539767 2.620991 -0.246727 +H 5.084504 1.347853 1.237592 +H 4.139887 -0.439316 2.718728 +C 1.538455 -1.243996 2.840080 +H -2.976069 1.542219 0.377073 +H -3.135418 1.257681 -1.361965 +H -3.596833 2.847581 -0.697515 +H 1.437159 -2.181022 2.271773 +H 0.527381 -0.953267 3.163553 +H 2.176065 -1.441619 3.711776 + diff --git a/mol/Cat1_TSOA_CfA_Cf0_SPC.log b/mol/Cat1_TSOA_CfA_Cf0_SPC.log new file mode 100644 index 0000000..795db5c --- /dev/null +++ b/mol/Cat1_TSOA_CfA_Cf0_SPC.log @@ -0,0 +1,2933 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1.exe "/tmp/gallarat/12050426.slurm/Gau-615848.inp" -scrdir="/tmp/gallarat/12050426.slurm/" + Entering Link 1 = /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l1.exe PID= 615850. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 14-Nov-2023 + ****************************************** + %nprocs=36 + Will use up to 36 processors via shared memory. + %mem=36000MB + %chk=Cat1_TSOA_CfA_SPC.chk + ---------------------------------------------- + #p m06/Def2TZVP scrf=(smd,solvent=1,4-Dioxane) + ---------------------------------------------- + 1/38=1,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=44,7=101,11=2,25=1,30=1,70=32201,72=31,74=-54/1,2,3; + 4//1; + 5/5=2,38=5,53=31/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Nov 14 12:30:00 2023, MaxMem= 4718592000 cpu: 0.6 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l101.exe) + ----------------- + Cat1_TSOA_CfA_SPC + ----------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C 0.22603 -1.19978 -0.99096 + C 0.90659 -0.47294 -1.9881 + C 2.25794 -0.69441 -2.20019 + C 2.9686 -1.67291 -1.48219 + C 2.24817 -2.47187 -0.58801 + C 0.88906 -2.26967 -0.36121 + H 0.37955 0.29309 -2.56 + H 2.78525 -0.08675 -2.94208 + C 4.4463 -1.84179 -1.66788 + H 4.78739 -2.83013 -1.328 + H 4.74166 -1.72226 -2.72125 + H 5.00235 -1.08478 -1.087 + H 2.76187 -3.27727 -0.05431 + H 0.34065 -2.92108 0.3233 + I -2.03754 -1.50852 -1.23796 + Br -1.94603 -0.09941 2.50715 + Ni -0.60265 -0.07825 0.52973 + N -0.47066 1.79228 -0.3133 + C -1.4872 2.51039 -0.8128 + C -1.23648 3.70934 -1.49392 + C 0.06682 4.16231 -1.63204 + C 1.09906 3.43833 -1.04572 + C 0.79061 2.2564 -0.37402 + C 1.80386 1.48867 0.38877 + C 3.15859 1.82149 0.38698 + C 4.01813 1.11213 1.21721 + C 3.49898 0.11726 2.03299 + C 2.13172 -0.18246 1.97721 + N 1.32566 0.48765 1.14308 + C -2.88061 2.01997 -0.61039 + H -2.07521 4.27587 -1.90157 + H 0.27896 5.09078 -2.1668 + H 2.1234 3.80506 -1.0909 + H 3.53977 2.62099 -0.24673 + H 5.0845 1.34785 1.23759 + H 4.13989 -0.43932 2.71873 + C 1.53846 -1.244 2.84008 + H -2.97607 1.54222 0.37707 + H -3.13542 1.25768 -1.36197 + H -3.59683 2.84758 -0.69752 + H 1.43716 -2.18102 2.27177 + H 0.52738 -0.95327 3.16355 + H 2.17606 -1.44162 3.71178 + + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 + NAtoms= 43 NQM= 43 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 1 1 12 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 0 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 1 1 1 1 127 79 58 14 12 12 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 78.9183361 57.9353471 14.0030740 12.0000000 12.0000000 + NucSpn= 1 1 1 1 5 3 0 2 0 0 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 -71.0000000 31.3000000 0.0000000 2.0440000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.8132800 2.1063990 0.0000000 0.4037610 0.0000000 0.0000000 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 53.0000000 35.0000000 28.0000000 7.0000000 6.0000000 6.0000000 + + Atom 21 22 23 24 25 26 27 28 29 30 + IAtWgt= 12 12 12 12 12 12 12 12 14 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 2 0 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 6.0000000 + + Atom 31 32 33 34 35 36 37 38 39 40 + IAtWgt= 1 1 1 1 1 1 12 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 0 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 + + Atom 41 42 43 + IAtWgt= 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Nov 14 12:30:00 2023, MaxMem= 4718592000 cpu: 2.0 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.226025 -1.199781 -0.990960 + 2 6 0 0.906590 -0.472939 -1.988097 + 3 6 0 2.257942 -0.694406 -2.200195 + 4 6 0 2.968596 -1.672907 -1.482188 + 5 6 0 2.248169 -2.471870 -0.588012 + 6 6 0 0.889059 -2.269669 -0.361212 + 7 1 0 0.379547 0.293085 -2.559998 + 8 1 0 2.785251 -0.086750 -2.942078 + 9 6 0 4.446304 -1.841789 -1.667876 + 10 1 0 4.787385 -2.830132 -1.328000 + 11 1 0 4.741661 -1.722257 -2.721249 + 12 1 0 5.002351 -1.084775 -1.086998 + 13 1 0 2.761867 -3.277266 -0.054314 + 14 1 0 0.340645 -2.921081 0.323299 + 15 53 0 -2.037543 -1.508522 -1.237956 + 16 35 0 -1.946028 -0.099408 2.507149 + 17 28 0 -0.602652 -0.078248 0.529733 + 18 7 0 -0.470662 1.792281 -0.313301 + 19 6 0 -1.487198 2.510389 -0.812804 + 20 6 0 -1.236484 3.709338 -1.493919 + 21 6 0 0.066821 4.162311 -1.632043 + 22 6 0 1.099058 3.438328 -1.045717 + 23 6 0 0.790607 2.256396 -0.374024 + 24 6 0 1.803856 1.488673 0.388765 + 25 6 0 3.158586 1.821489 0.386982 + 26 6 0 4.018133 1.112129 1.217212 + 27 6 0 3.498983 0.117259 2.032990 + 28 6 0 2.131723 -0.182462 1.977209 + 29 7 0 1.325664 0.487645 1.143077 + 30 6 0 -2.880605 2.019969 -0.610393 + 31 1 0 -2.075207 4.275871 -1.901568 + 32 1 0 0.278964 5.090782 -2.166796 + 33 1 0 2.123397 3.805062 -1.090897 + 34 1 0 3.539767 2.620991 -0.246727 + 35 1 0 5.084504 1.347853 1.237592 + 36 1 0 4.139887 -0.439316 2.718728 + 37 6 0 1.538455 -1.243996 2.840080 + 38 1 0 -2.976069 1.542219 0.377073 + 39 1 0 -3.135418 1.257681 -1.361965 + 40 1 0 -3.596833 2.847581 -0.697515 + 41 1 0 1.437159 -2.181022 2.271773 + 42 1 0 0.527381 -0.953267 3.163553 + 43 1 0 2.176065 -1.441619 3.711776 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.409166 0.000000 + 3 C 2.417921 1.385708 0.000000 + 4 C 2.826101 2.438798 1.406424 0.000000 + 5 C 2.422735 2.784923 2.399710 1.398895 0.000000 + 6 C 1.407429 2.423902 2.781574 2.436634 1.392661 + 7 H 2.171197 1.091622 2.152432 3.424905 3.876268 + 8 H 3.405193 2.142099 1.094391 2.163513 3.393948 + 9 C 4.322169 3.808657 2.527604 1.498874 2.528815 + 10 H 4.855682 4.588317 3.423468 2.161235 2.668998 + 11 H 4.863934 4.099522 2.738035 2.163670 3.366025 + 12 H 4.778676 4.238111 2.987202 2.153656 3.123866 + 13 H 3.409361 3.878894 3.395572 2.157667 1.094249 + 14 H 2.168707 3.414124 3.873258 3.424011 2.161233 + 15 I 2.297840 3.209838 4.476592 5.014788 4.440472 + 16 Br 4.262089 5.337058 6.339280 6.522594 5.727118 + 17 Ni 2.063262 2.961935 4.001894 4.398247 3.886639 + 18 N 3.145954 3.135759 4.145993 5.020191 5.064631 + 19 C 4.090505 4.001472 5.120707 6.148345 6.231084 + 20 C 5.146975 4.725296 5.665933 6.830183 7.153377 + 21 C 5.402626 4.724143 5.358312 6.518629 7.061207 + 22 C 4.719877 4.027795 4.444696 5.459890 6.038244 + 23 C 3.555914 3.173004 3.767652 4.627211 4.952452 + 24 C 3.408955 3.209748 3.416832 3.853917 4.103341 + 25 C 4.430204 3.997110 3.719459 3.967455 4.495821 + 26 C 4.959943 4.740058 4.247412 4.018049 4.385961 + 27 C 4.646625 4.820578 4.485403 3.980261 3.890730 + 28 C 3.671056 4.160406 4.210549 3.858654 3.440248 + 29 N 2.934404 3.301908 3.666586 3.776139 3.550551 + 30 C 4.490297 4.738724 6.024945 6.972124 6.817730 + 31 H 6.008963 5.608012 6.600683 7.810492 8.120900 + 32 H 6.399732 5.601860 6.114399 7.310971 7.972705 + 33 H 5.353360 4.537277 4.636147 5.556583 6.298280 + 34 H 5.112051 4.420225 4.055980 4.504460 5.265162 + 35 H 5.921292 5.583486 4.896800 4.582495 5.095872 + 36 H 5.445953 5.710476 5.272816 4.532258 4.317916 + 37 C 4.049851 4.930018 5.120945 4.572884 3.709876 + 38 H 4.432097 4.972920 6.248174 7.009488 6.658601 + 39 H 4.180438 4.441274 5.796689 6.772133 6.594813 + 40 H 5.575078 5.742149 7.005863 8.009705 7.903961 + 41 H 3.615952 4.620124 4.783535 4.086038 2.986754 + 42 H 4.172716 5.187872 5.641954 5.297199 4.397898 + 43 H 5.096751 5.919329 5.959566 5.259169 4.422080 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 3.414963 0.000000 + 8 H 3.875764 2.465293 0.000000 + 9 C 3.813718 4.678897 2.731822 0.000000 + 10 H 4.055335 5.540879 3.760310 1.099397 0.000000 + 11 H 4.551041 4.807873 2.559529 1.100508 1.780624 + 12 H 4.341648 5.043664 3.058252 1.104390 1.774983 + 13 H 2.148685 4.970041 4.303385 2.738887 2.434118 + 14 H 1.092543 4.318076 4.967114 4.688932 4.744318 + 15 I 3.148496 3.291794 5.308937 6.506625 6.952295 + 16 Br 4.579874 5.589126 7.216594 7.831260 8.216086 + 17 Ni 2.796661 3.263287 4.850921 5.782000 6.330603 + 18 N 4.283757 2.831623 4.587177 6.262419 7.074134 + 19 C 5.357190 3.384355 5.434405 7.408039 8.255724 + 20 C 6.445889 3.926686 5.716800 7.946027 8.892648 + 21 C 6.607681 3.991216 5.211581 7.431714 8.442181 + 22 C 5.752728 3.564168 4.343456 6.282577 7.278532 + 23 C 4.527154 2.966824 4.007972 5.642100 6.538889 + 24 C 3.940108 3.486157 3.813084 4.722741 5.522753 + 25 C 4.737945 4.329407 3.855307 4.393207 5.218403 + 26 C 4.870224 5.308244 4.500778 4.151228 4.755131 + 27 C 4.270987 5.554938 5.030143 4.293215 4.652241 + 28 C 3.371774 4.886974 4.963431 4.625721 4.998710 + 29 N 3.171165 3.826977 4.375936 4.802719 5.394199 + 30 C 5.716070 4.172730 6.478962 8.349553 9.101456 + 31 H 7.348718 4.724609 6.613560 8.944858 9.895425 + 32 H 7.603196 4.814833 5.804255 8.104084 9.152613 + 33 H 6.241665 4.187273 4.360175 6.133166 7.153939 + 34 H 5.563984 4.556025 3.894364 4.770522 5.695651 + 35 H 5.765796 6.137658 4.981395 4.361520 4.911833 + 36 H 4.837779 6.522386 5.831301 4.615530 4.744603 + 37 C 3.423739 5.732934 6.027194 5.397649 5.517632 + 38 H 5.478574 4.631078 6.845664 8.409813 9.071711 + 39 H 5.444274 3.836757 6.273641 8.196512 8.915278 + 40 H 6.813411 5.079950 7.374236 9.360761 10.145395 + 41 H 2.690889 5.530439 5.778198 4.968991 4.960214 + 42 H 3.779907 5.859546 6.567158 6.284118 6.468717 + 43 H 4.351009 6.750691 6.817665 5.852758 5.843484 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773448 0.000000 + 13 H 3.667449 3.300488 0.000000 + 14 H 5.484104 5.205042 2.476242 0.000000 + 15 I 6.942870 7.054251 5.250124 3.176259 0.000000 + 16 Br 8.642625 7.884720 6.230903 4.237914 4.002473 + 17 Ni 6.467869 5.919711 4.679190 3.002353 2.688740 + 18 N 6.731902 6.231367 6.018025 4.824859 3.769006 + 19 C 7.768921 7.423923 7.219890 5.842312 4.078637 + 20 C 8.169870 7.878589 8.177525 7.053515 5.285194 + 21 C 7.593987 7.224157 8.068445 7.353420 6.061518 + 22 C 6.535105 5.974601 6.989064 6.549159 5.860593 + 23 C 6.078649 5.423149 5.882984 5.243567 4.787423 + 24 C 5.349108 4.362440 4.881422 4.646633 5.136706 + 25 C 4.972460 3.744123 5.133170 5.516957 6.381940 + 26 C 4.905987 3.332335 4.739385 5.530803 7.040375 + 27 C 5.246985 3.665969 4.052527 4.704216 6.632901 + 28 C 5.590908 4.294652 3.755260 3.666526 5.429411 + 29 N 5.611214 4.578621 4.203686 3.641663 4.578773 + 30 C 8.749795 8.485728 7.759344 5.971784 3.681690 + 31 H 9.116968 8.915822 9.157484 7.910910 5.822457 + 32 H 8.163368 7.849449 8.980624 8.390133 7.055477 + 33 H 6.329661 5.674407 7.186203 7.100645 6.750498 + 34 H 5.141168 4.071598 5.952444 6.424475 7.010121 + 35 H 5.021508 3.365731 5.334359 6.447009 8.062926 + 36 H 5.621514 3.955251 4.200317 5.131421 7.413447 + 37 C 6.435654 5.238880 3.742785 3.252929 5.430296 + 38 H 8.934190 8.526417 7.505827 5.560983 3.577174 + 39 H 8.530888 8.472661 7.553388 5.690798 2.978689 + 40 H 9.721595 9.463672 8.852148 7.058559 4.658229 + 41 H 6.005037 5.019332 2.892626 2.355118 4.984376 + 42 H 7.278901 6.173316 4.555060 3.460376 5.124493 + 43 H 6.931439 5.580633 4.230390 4.127875 6.500678 + 16 17 18 19 20 + 16 Br 0.000000 + 17 Ni 2.390665 0.000000 + 18 N 3.702719 2.055968 0.000000 + 19 C 4.247782 3.047272 1.341092 0.000000 + 20 C 5.569429 4.340820 2.378119 1.401518 0.000000 + 21 C 6.272696 4.806642 2.764961 2.411426 1.386675 + 22 C 5.866087 4.212383 2.389545 2.757542 2.393551 + 23 C 4.619539 2.865050 1.345321 2.333546 2.733917 + 24 C 4.590336 2.875134 2.399689 3.649481 4.209456 + 25 C 5.851670 4.216194 3.696308 4.847409 5.139884 + 26 C 6.221172 4.820921 4.791071 6.031979 6.458074 + 27 C 5.469910 4.372804 4.906003 6.219937 6.911351 + 28 C 4.112881 3.095619 3.989794 5.303980 6.208032 + 29 N 3.592950 2.101149 2.655165 3.978587 4.888523 + 30 C 3.883846 3.300223 2.438838 1.490995 2.517483 + 31 H 6.212611 5.199807 3.356393 2.155943 1.091143 + 32 H 7.330377 5.896388 3.857135 3.407499 2.158178 + 33 H 6.689622 5.013769 3.374179 3.845765 3.385320 + 34 H 6.714041 5.004839 4.095697 5.059946 5.054954 + 35 H 7.289357 5.905808 5.784691 6.981610 7.279605 + 36 H 6.099071 5.235814 5.952343 7.268876 7.991439 + 37 C 3.682736 3.358722 4.816569 6.049260 7.142783 + 38 H 2.879783 2.877903 2.610788 2.137732 3.350100 + 39 H 4.269237 3.431928 2.913146 2.141841 3.103866 + 40 H 4.656154 4.362537 3.321780 2.139521 2.635931 + 41 H 3.979255 3.408400 5.109748 6.330546 7.484995 + 42 H 2.697720 2.996605 4.541215 5.645074 6.822254 + 43 H 4.499367 4.439082 5.802113 7.036312 8.079425 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.390483 0.000000 + 23 C 2.395619 1.394015 0.000000 + 24 C 3.774824 2.521038 1.482538 0.000000 + 25 C 4.372061 2.984703 2.524995 1.395014 0.000000 + 26 C 5.747585 4.364980 3.776017 2.393978 1.389710 + 27 C 6.447841 5.125190 4.207722 2.730880 2.393661 + 28 C 6.013948 4.828519 3.643476 2.328807 2.756645 + 29 N 4.773798 3.680856 2.390891 1.341533 2.389649 + 30 C 3.784272 4.247230 3.686403 4.819208 6.124213 + 31 H 2.161903 3.392627 3.824207 5.297285 6.217237 + 32 H 1.092256 2.158698 3.392573 4.672406 5.049978 + 33 H 2.156379 1.088947 2.165318 2.767158 2.681474 + 34 H 4.044270 2.695085 2.776151 2.167806 1.089077 + 35 H 6.429084 5.046520 4.675501 3.391606 2.158015 + 36 H 7.529545 6.201114 5.296192 3.821375 3.392820 + 37 C 7.168943 6.100545 4.810664 3.680606 4.247318 + 38 H 4.490057 4.714469 3.906667 4.780239 6.141016 + 39 H 4.331761 4.773471 4.169788 5.245459 6.556766 + 40 H 4.003026 4.745695 4.438894 5.673982 6.918431 + 41 H 7.573340 6.534305 5.206626 4.140875 4.747193 + 42 H 7.027019 6.109900 4.783898 3.910487 4.725659 + 43 H 8.025543 6.899824 5.682303 4.446072 4.761037 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 1.387363 0.000000 + 28 C 2.410831 1.400837 0.000000 + 29 N 2.764935 2.377487 1.339608 0.000000 + 30 C 7.194227 7.162885 6.055561 4.807845 0.000000 + 31 H 7.540878 7.990394 7.253958 5.931816 2.721193 + 32 H 6.423595 7.262414 6.957916 5.765389 4.672811 + 33 H 4.021104 5.025017 5.031271 4.078268 5.334555 + 34 H 2.156065 3.386362 3.845495 3.374162 6.458688 + 35 H 1.092304 2.158911 3.407024 3.857171 8.204252 + 36 H 2.162488 1.091224 2.156049 3.355858 8.149751 + 37 C 3.786004 2.519540 1.491096 2.433861 6.487474 + 38 H 7.057597 6.833657 5.623566 4.494863 1.101112 + 39 H 7.605697 7.539334 6.400537 5.173920 1.100397 + 40 H 8.041497 8.078423 7.010825 5.760907 1.097959 + 41 H 4.314901 3.096810 2.136218 2.899684 6.678195 + 42 H 4.498828 3.354790 2.139034 2.606877 5.890430 + 43 H 4.017175 2.645474 2.143867 3.323170 7.498910 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.505304 0.000000 + 33 H 4.301991 2.492502 0.000000 + 34 H 6.083178 4.518780 2.029963 0.000000 + 35 H 8.347998 6.978008 4.497543 2.492046 0.000000 + 36 H 9.066836 8.328088 6.049316 4.303434 2.506000 + 37 C 8.124698 8.172181 6.425552 5.335893 4.675480 + 38 H 3.671050 5.445990 5.768878 6.633928 8.108706 + 39 H 3.244178 5.196000 5.849595 6.903656 8.621656 + 40 H 2.409378 4.713018 5.813136 7.154412 9.019947 + 41 H 8.452512 8.597758 6.900121 5.815766 5.179345 + 42 H 7.731287 8.062559 6.579461 5.786173 5.456359 + 43 H 9.070426 8.990487 7.113094 5.833886 4.728822 + 36 37 38 39 40 + 36 H 0.000000 + 37 C 2.725745 0.000000 + 38 H 7.748978 5.848959 0.000000 + 39 H 8.512457 6.764663 1.769352 0.000000 + 40 H 9.073657 7.458335 1.801127 1.783866 0.000000 + 41 H 3.246236 1.100569 6.076923 6.777698 7.710032 + 42 H 3.675896 1.100649 5.125045 6.227736 6.809070 + 43 H 2.418130 1.097932 6.824076 7.825658 8.435961 + 41 42 43 + 41 H 0.000000 + 42 H 1.769279 0.000000 + 43 H 1.779412 1.804770 0.000000 + Stoichiometry C19H19BrIN2Ni(2) + Framework group C1[X(C19H19BrIN2Ni)] + Deg. of freedom 123 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.226025 -1.199781 -0.990960 + 2 6 0 0.906590 -0.472939 -1.988097 + 3 6 0 2.257942 -0.694406 -2.200195 + 4 6 0 2.968596 -1.672907 -1.482188 + 5 6 0 2.248169 -2.471870 -0.588012 + 6 6 0 0.889059 -2.269669 -0.361212 + 7 1 0 0.379547 0.293085 -2.559998 + 8 1 0 2.785251 -0.086750 -2.942078 + 9 6 0 4.446304 -1.841789 -1.667876 + 10 1 0 4.787385 -2.830132 -1.328000 + 11 1 0 4.741661 -1.722257 -2.721249 + 12 1 0 5.002351 -1.084775 -1.086998 + 13 1 0 2.761867 -3.277266 -0.054314 + 14 1 0 0.340645 -2.921081 0.323299 + 15 53 0 -2.037543 -1.508522 -1.237956 + 16 35 0 -1.946028 -0.099408 2.507149 + 17 28 0 -0.602652 -0.078248 0.529733 + 18 7 0 -0.470662 1.792281 -0.313301 + 19 6 0 -1.487198 2.510389 -0.812804 + 20 6 0 -1.236484 3.709338 -1.493919 + 21 6 0 0.066821 4.162311 -1.632043 + 22 6 0 1.099058 3.438328 -1.045717 + 23 6 0 0.790607 2.256396 -0.374024 + 24 6 0 1.803856 1.488673 0.388765 + 25 6 0 3.158586 1.821489 0.386982 + 26 6 0 4.018133 1.112129 1.217212 + 27 6 0 3.498983 0.117259 2.032990 + 28 6 0 2.131723 -0.182462 1.977209 + 29 7 0 1.325664 0.487645 1.143077 + 30 6 0 -2.880605 2.019969 -0.610393 + 31 1 0 -2.075207 4.275871 -1.901568 + 32 1 0 0.278964 5.090782 -2.166796 + 33 1 0 2.123397 3.805062 -1.090897 + 34 1 0 3.539767 2.620991 -0.246727 + 35 1 0 5.084504 1.347853 1.237592 + 36 1 0 4.139887 -0.439316 2.718728 + 37 6 0 1.538455 -1.243996 2.840080 + 38 1 0 -2.976069 1.542219 0.377073 + 39 1 0 -3.135418 1.257681 -1.361965 + 40 1 0 -3.596833 2.847581 -0.697515 + 41 1 0 1.437159 -2.181022 2.271773 + 42 1 0 0.527381 -0.953267 3.163553 + 43 1 0 2.176065 -1.441619 3.711776 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1829132 0.1418279 0.1331137 + Leave Link 202 at Tue Nov 14 12:30:00 2023, MaxMem= 4718592000 cpu: 0.2 elap: 0.0 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 1036 symmetry adapted cartesian basis functions of A symmetry. + There are 908 symmetry adapted basis functions of A symmetry. + 908 basis functions, 1548 primitive gaussians, 1036 cartesian basis functions + 118 alpha electrons 117 beta electrons + nuclear repulsion energy 3693.2327117016 Hartrees. + IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 43. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + Solvent : 1,4-Dioxane, Eps= 2.209900 Eps(inf)= 2.023222 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 43 + GePol: Total number of spheres = 43 + GePol: Number of exposed spheres = 43 (100.00%) + GePol: Number of points = 3332 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.42D-11 + GePol: Maximum weight of points = 0.22025 + GePol: Number of points with low weight = 174 + GePol: Fraction of low-weight points (<1% of avg) = 5.22% + GePol: Cavity surface area = 394.596 Ang**2 + GePol: Cavity volume = 431.263 Ang**3 + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + PCM non-electrostatic energy = -0.0050814791 Hartrees. + Nuclear repulsion after PCM non-electrostatic terms = 3693.2276302225 Hartrees. + Leave Link 301 at Tue Nov 14 12:30:01 2023, MaxMem= 4718592000 cpu: 3.7 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 62835 NPrTT= 205799 LenC2= 56542 LenP2D= 127953. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 908 RedAO= T EigKep= 5.58D-06 NBF= 908 + NBsUse= 908 1.00D-06 EigRej= -1.00D+00 NBFU= 908 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1019 1018 1018 1019 1019 MxSgAt= 43 MxSgA2= 43. + Leave Link 302 at Tue Nov 14 12:30:02 2023, MaxMem= 4718592000 cpu: 48.5 elap: 1.4 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Nov 14 12:30:02 2023, MaxMem= 4718592000 cpu: 4.0 elap: 0.1 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l401.exe) + ExpMin= 4.68D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -5224.46696468415 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Leave Link 401 at Tue Nov 14 12:30:05 2023, MaxMem= 4718592000 cpu: 96.4 elap: 2.7 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4718592000 LenX= 4716398060 LenY= 4715323728 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 33306672. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2661. + Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2123 932. + Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2661. + Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 2770 2661. + E= -5223.63444689989 + DIIS: error= 2.83D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -5223.63444689989 IErMin= 1 ErrMin= 2.83D-02 + ErrMax= 2.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D+00 BMatP= 9.89D+00 + IDIUse=3 WtCom= 7.17D-01 WtEn= 2.83D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.563 Goal= None Shift= 0.000 + Gap= 0.025 Goal= None Shift= 0.000 + GapD= 0.025 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1. + Damping current iteration by 1.25D-01 + RMSDP=4.65D-03 MaxDP=1.03D+00 OVMax= 6.10D-01 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 5.79D-04 CP: 1.01D+00 + E= -5224.02268917694 Delta-E= -0.388242277045 Rises=F Damp=T + DIIS: error= 2.02D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -5224.02268917694 IErMin= 2 ErrMin= 2.02D-02 + ErrMax= 2.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D+00 BMatP= 9.89D+00 + IDIUse=3 WtCom= 7.98D-01 WtEn= 2.02D-01 + Coeff-Com: -0.112D+01 0.212D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.890D+00 0.189D+01 + Gap= 0.153 Goal= None Shift= 0.000 + Gap= -0.008 Goal= None Shift= 0.000 + RMSDP=2.41D-03 MaxDP=1.44D-01 DE=-3.88D-01 OVMax= 8.74D-01 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.25D-03 CP: 9.87D-01 2.48D+00 + E= -5224.57947849592 Delta-E= -0.556789318980 Rises=F Damp=F + DIIS: error= 1.04D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -5224.57947849592 IErMin= 3 ErrMin= 1.04D-02 + ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D+00 BMatP= 3.53D+00 + IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 + EnCoef did 100 forward-backward iterations + Coeff-Com: 0.142D+00 0.222D+00 0.636D+00 + Coeff-En: 0.222D+00 0.417D-02 0.774D+00 + Coeff: 0.150D+00 0.199D+00 0.651D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.02D-03 MaxDP=8.70D-02 DE=-5.57D-01 OVMax= 1.73D-01 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 8.45D-04 CP: 9.84D-01 1.69D+00 8.46D-01 + E= -5224.80561441204 Delta-E= -0.226135916127 Rises=F Damp=F + DIIS: error= 5.65D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -5224.80561441204 IErMin= 4 ErrMin= 5.65D-03 + ErrMax= 5.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-01 BMatP= 1.96D+00 + IDIUse=3 WtCom= 9.44D-01 WtEn= 5.65D-02 + Coeff-Com: 0.444D-02 0.140D+00 0.353D+00 0.502D+00 + Coeff-En: 0.000D+00 0.000D+00 0.176D+00 0.824D+00 + Coeff: 0.419D-02 0.132D+00 0.343D+00 0.521D+00 + Gap= 0.106 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=5.48D-04 MaxDP=9.45D-02 DE=-2.26D-01 OVMax= 7.00D-02 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.40D-04 CP: 9.78D-01 1.51D+00 8.82D-01 6.53D-01 + E= -5224.84723329214 Delta-E= -0.041618880098 Rises=F Damp=F + DIIS: error= 4.25D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -5224.84723329214 IErMin= 5 ErrMin= 4.25D-03 + ErrMax= 4.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-02 BMatP= 3.84D-01 + IDIUse=3 WtCom= 9.58D-01 WtEn= 4.25D-02 + Coeff-Com: -0.891D-01 0.123D+00 0.796D-01 0.351D+00 0.536D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.254D+00 0.746D+00 + Coeff: -0.853D-01 0.117D+00 0.763D-01 0.347D+00 0.545D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.56D-04 MaxDP=2.65D-02 DE=-4.16D-02 OVMax= 5.44D-02 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.82D-04 CP: 9.81D-01 1.66D+00 8.77D-01 7.48D-01 6.96D-01 + E= -5224.86519917706 Delta-E= -0.017965884921 Rises=F Damp=F + DIIS: error= 9.45D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -5224.86519917706 IErMin= 6 ErrMin= 9.45D-04 + ErrMax= 9.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-02 BMatP= 7.69D-02 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.45D-03 + Coeff-Com: -0.162D-01 0.144D-01 0.184D-01 0.170D+00 0.329D+00 0.485D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.364D-01 0.964D+00 + Coeff: -0.160D-01 0.142D-01 0.182D-01 0.168D+00 0.326D+00 0.489D+00 + Gap= 0.116 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=9.49D-05 MaxDP=6.85D-03 DE=-1.80D-02 OVMax= 2.45D-02 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 8.20D-05 CP: 9.81D-01 1.66D+00 8.81D-01 7.59D-01 7.74D-01 + CP: 8.37D-01 + E= -5224.86739642465 Delta-E= -0.002197247590 Rises=F Damp=F + DIIS: error= 4.29D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -5224.86739642465 IErMin= 7 ErrMin= 4.29D-04 + ErrMax= 4.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-03 BMatP= 1.29D-02 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.29D-03 + Coeff-Com: -0.252D-02-0.152D-02-0.136D-01 0.111D-01 0.691D-01 0.272D+00 + Coeff-Com: 0.665D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.251D-02-0.151D-02-0.136D-01 0.111D-01 0.688D-01 0.271D+00 + Coeff: 0.666D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=5.75D-05 MaxDP=4.54D-03 DE=-2.20D-03 OVMax= 1.59D-02 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.76D-05 CP: 9.81D-01 1.66D+00 8.81D-01 7.73D-01 7.85D-01 + CP: 9.96D-01 9.30D-01 + E= -5224.86787377088 Delta-E= -0.000477346230 Rises=F Damp=F + DIIS: error= 1.46D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -5224.86787377088 IErMin= 8 ErrMin= 1.46D-04 + ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 1.07D-03 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 + Coeff-Com: 0.411D-02-0.553D-02-0.813D-02-0.285D-01-0.336D-01 0.118D-01 + Coeff-Com: 0.264D+00 0.796D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.411D-02-0.552D-02-0.811D-02-0.284D-01-0.335D-01 0.117D-01 + Coeff: 0.264D+00 0.796D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=3.86D-05 MaxDP=4.10D-03 DE=-4.77D-04 OVMax= 1.59D-02 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.18D-05 CP: 9.80D-01 1.66D+00 8.79D-01 7.71D-01 8.10D-01 + CP: 1.07D+00 1.17D+00 1.35D+00 + E= -5224.86808340056 Delta-E= -0.000209629674 Rises=F Damp=F + DIIS: error= 1.35D-04 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -5224.86808340056 IErMin= 9 ErrMin= 1.35D-04 + ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 1.67D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 + Coeff-Com: 0.265D-03 0.731D-03-0.134D-02-0.184D-01-0.322D-01-0.504D-01 + Coeff-Com: -0.473D-02 0.451D+00 0.655D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.264D-03 0.730D-03-0.134D-02-0.184D-01-0.321D-01-0.503D-01 + Coeff: -0.473D-02 0.450D+00 0.656D+00 + Gap= 0.119 Goal= None Shift= 0.000 + Gap= 0.099 Goal= None Shift= 0.000 + RMSDP=2.71D-05 MaxDP=2.86D-03 DE=-2.10D-04 OVMax= 1.29D-02 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.09D-05 CP: 9.80D-01 1.66D+00 8.79D-01 7.71D-01 8.21D-01 + CP: 1.11D+00 1.29D+00 1.72D+00 1.50D+00 + E= -5224.86820941330 Delta-E= -0.000126012745 Rises=F Damp=F + DIIS: error= 1.26D-04 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -5224.86820941330 IErMin=10 ErrMin= 1.26D-04 + ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-05 BMatP= 1.04D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 + Coeff-Com: -0.534D-02 0.742D-02 0.407D-02 0.775D-02 0.783D-02-0.990D-02 + Coeff-Com: -0.137D+00-0.237D+00 0.231D+00 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.534D-02 0.742D-02 0.406D-02 0.774D-02 0.782D-02-0.989D-02 + Coeff: -0.137D+00-0.236D+00 0.231D+00 0.113D+01 + Gap= 0.120 Goal= None Shift= 0.000 + Gap= 0.098 Goal= None Shift= 0.000 + RMSDP=3.76D-05 MaxDP=4.12D-03 DE=-1.26D-04 OVMax= 1.88D-02 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.05D-05 CP: 9.80D-01 1.67D+00 8.77D-01 7.72D-01 8.34D-01 + CP: 1.16D+00 1.44D+00 2.17D+00 2.45D+00 2.11D+00 + E= -5224.86834723358 Delta-E= -0.000137820276 Rises=F Damp=F + DIIS: error= 7.60D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -5224.86834723358 IErMin=11 ErrMin= 7.60D-05 + ErrMax= 7.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-05 BMatP= 5.82D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.203D-02 0.246D-02 0.407D-02 0.134D-01 0.197D-01 0.266D-01 + Coeff-Com: -0.101D+00-0.420D+00-0.248D+00 0.630D+00 0.107D+01 + Coeff: -0.203D-02 0.246D-02 0.407D-02 0.134D-01 0.197D-01 0.266D-01 + Coeff: -0.101D+00-0.420D+00-0.248D+00 0.630D+00 0.107D+01 + Gap= 0.121 Goal= None Shift= 0.000 + Gap= 0.098 Goal= None Shift= 0.000 + RMSDP=4.31D-05 MaxDP=5.00D-03 DE=-1.38D-04 OVMax= 2.32D-02 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 1.55D-05 CP: 9.81D-01 1.67D+00 8.75D-01 7.73D-01 8.46D-01 + CP: 1.20D+00 1.61D+00 2.65D+00 3.00D+00 3.00D+00 + CP: 1.93D+00 + E= -5224.86844567301 Delta-E= -0.000098439428 Rises=F Damp=F + DIIS: error= 7.09D-05 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -5224.86844567301 IErMin=12 ErrMin= 7.09D-05 + ErrMax= 7.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-05 BMatP= 2.33D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.382D-03-0.676D-03 0.382D-03 0.160D-02 0.669D-02 0.297D-01 + Coeff-Com: 0.186D-01-0.763D-01-0.267D+00-0.403D+00 0.780D+00 0.909D+00 + Coeff: 0.382D-03-0.676D-03 0.382D-03 0.160D-02 0.669D-02 0.297D-01 + Coeff: 0.186D-01-0.763D-01-0.267D+00-0.403D+00 0.780D+00 0.909D+00 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=2.98D-05 MaxDP=3.42D-03 DE=-9.84D-05 OVMax= 1.62D-02 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 7.25D-06 CP: 9.81D-01 1.68D+00 8.73D-01 7.73D-01 8.56D-01 + CP: 1.22D+00 1.69D+00 2.96D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 2.29D+00 + E= -5224.86848285510 Delta-E= -0.000037182099 Rises=F Damp=F + DIIS: error= 3.25D-05 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -5224.86848285510 IErMin=13 ErrMin= 3.25D-05 + ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-06 BMatP= 2.33D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.413D-04 0.371D-04-0.105D-02-0.345D-02-0.182D-02 0.995D-02 + Coeff-Com: 0.432D-01 0.978D-01-0.403D-01-0.409D+00 0.734D-01 0.392D+00 + Coeff-Com: 0.839D+00 + Coeff: -0.413D-04 0.371D-04-0.105D-02-0.345D-02-0.182D-02 0.995D-02 + Coeff: 0.432D-01 0.978D-01-0.403D-01-0.409D+00 0.734D-01 0.392D+00 + Coeff: 0.839D+00 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=1.08D-05 MaxDP=1.19D-03 DE=-3.72D-05 OVMax= 5.58D-03 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 7.10D-06 CP: 9.81D-01 1.68D+00 8.73D-01 7.73D-01 8.58D-01 + CP: 1.23D+00 1.70D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 2.74D+00 1.39D+00 + E= -5224.86848978590 Delta-E= -0.000006930795 Rises=F Damp=F + DIIS: error= 1.87D-05 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -5224.86848978590 IErMin=14 ErrMin= 1.87D-05 + ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 5.44D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.277D-03-0.336D-03-0.477D-03-0.122D-02-0.240D-02-0.820D-02 + Coeff-Com: 0.111D-01 0.488D-01 0.823D-01 0.108D-01-0.251D+00-0.158D+00 + Coeff-Com: 0.309D+00 0.959D+00 + Coeff: 0.277D-03-0.336D-03-0.477D-03-0.122D-02-0.240D-02-0.820D-02 + Coeff: 0.111D-01 0.488D-01 0.823D-01 0.108D-01-0.251D+00-0.158D+00 + Coeff: 0.309D+00 0.959D+00 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=7.41D-06 MaxDP=7.86D-04 DE=-6.93D-06 OVMax= 3.28D-03 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 3.32D-06 CP: 9.81D-01 1.68D+00 8.73D-01 7.74D-01 8.59D-01 + CP: 1.23D+00 1.69D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 2.94D+00 1.67D+00 1.77D+00 + E= -5224.86849287523 Delta-E= -0.000003089333 Rises=F Damp=F + DIIS: error= 1.23D-05 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -5224.86849287523 IErMin=15 ErrMin= 1.23D-05 + ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-07 BMatP= 2.17D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-03-0.260D-03-0.465D-04 0.273D-03-0.112D-02-0.892D-02 + Coeff-Com: -0.550D-02 0.958D-03 0.616D-01 0.137D+00-0.191D+00-0.210D+00 + Coeff-Com: -0.520D-01 0.572D+00 0.696D+00 + Coeff: 0.216D-03-0.260D-03-0.465D-04 0.273D-03-0.112D-02-0.892D-02 + Coeff: -0.550D-02 0.958D-03 0.616D-01 0.137D+00-0.191D+00-0.210D+00 + Coeff: -0.520D-01 0.572D+00 0.696D+00 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=4.80D-06 MaxDP=6.30D-04 DE=-3.09D-06 OVMax= 2.06D-03 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 1.29D-06 CP: 9.81D-01 1.68D+00 8.73D-01 7.74D-01 8.59D-01 + CP: 1.22D+00 1.69D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 3.00D+00 1.81D+00 2.25D+00 1.78D+00 + E= -5224.86849438514 Delta-E= -0.000001509909 Rises=F Damp=F + DIIS: error= 9.96D-06 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -5224.86849438514 IErMin=16 ErrMin= 9.96D-06 + ErrMax= 9.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 8.68D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.282D-04 0.440D-04 0.217D-03 0.725D-03 0.467D-03 0.134D-03 + Coeff-Com: -0.946D-02-0.242D-01-0.205D-01 0.758D-01 0.346D-01-0.245D-01 + Coeff-Com: -0.241D+00-0.382D+00 0.382D+00 0.121D+01 + Coeff: -0.282D-04 0.440D-04 0.217D-03 0.725D-03 0.467D-03 0.134D-03 + Coeff: -0.946D-02-0.242D-01-0.205D-01 0.758D-01 0.346D-01-0.245D-01 + Coeff: -0.241D+00-0.382D+00 0.382D+00 0.121D+01 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=7.78D-06 MaxDP=1.17D-03 DE=-1.51D-06 OVMax= 3.39D-03 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 1.79D-06 CP: 9.81D-01 1.68D+00 8.73D-01 7.75D-01 8.57D-01 + CP: 1.22D+00 1.69D+00 3.00D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 3.00D+00 2.02D+00 3.00D+00 3.00D+00 + CP: 2.58D+00 + E= -5224.86849598016 Delta-E= -0.000001595019 Rises=F Damp=F + DIIS: error= 5.67D-06 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -5224.86849598016 IErMin=17 ErrMin= 5.67D-06 + ErrMax= 5.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 3.44D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.643D-04-0.861D-04 0.113D-03 0.142D-03 0.529D-03 0.307D-02 + Coeff-Com: -0.547D-03-0.544D-02-0.281D-01-0.264D-01 0.785D-01 0.717D-01 + Coeff-Com: -0.420D-01-0.333D+00-0.209D+00 0.363D+00 0.113D+01 + Coeff: 0.643D-04-0.861D-04 0.113D-03 0.142D-03 0.529D-03 0.307D-02 + Coeff: -0.547D-03-0.544D-02-0.281D-01-0.264D-01 0.785D-01 0.717D-01 + Coeff: -0.420D-01-0.333D+00-0.209D+00 0.363D+00 0.113D+01 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=5.09D-06 MaxDP=7.70D-04 DE=-1.60D-06 OVMax= 2.11D-03 + + Cycle 18 Pass 1 IDiag 1: + RMSU= 4.47D-06 CP: 9.81D-01 1.68D+00 8.73D-01 7.76D-01 8.56D-01 + CP: 1.22D+00 1.69D+00 2.99D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 3.00D+00 2.15D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 1.89D+00 + E= -5224.86849656682 Delta-E= -0.000000586659 Rises=F Damp=F + DIIS: error= 3.34D-06 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -5224.86849656682 IErMin=18 ErrMin= 3.34D-06 + ErrMax= 3.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-08 BMatP= 1.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.491D-04-0.659D-04-0.287D-04-0.184D-03 0.123D-03 0.157D-02 + Coeff-Com: 0.363D-02 0.708D-02-0.602D-02-0.392D-01 0.232D-01 0.380D-01 + Coeff-Com: 0.596D-01-0.347D-01-0.231D+00-0.213D+00 0.606D+00 0.785D+00 + Coeff: 0.491D-04-0.659D-04-0.287D-04-0.184D-03 0.123D-03 0.157D-02 + Coeff: 0.363D-02 0.708D-02-0.602D-02-0.392D-01 0.232D-01 0.380D-01 + Coeff: 0.596D-01-0.347D-01-0.231D+00-0.213D+00 0.606D+00 0.785D+00 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=2.27D-06 MaxDP=3.19D-04 DE=-5.87D-07 OVMax= 9.98D-04 + + Cycle 19 Pass 1 IDiag 1: + RMSU= 5.30D-07 CP: 9.81D-01 1.68D+00 8.73D-01 7.76D-01 8.56D-01 + CP: 1.22D+00 1.69D+00 2.98D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 3.00D+00 2.21D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 2.34D+00 1.44D+00 + E= -5224.86849674479 Delta-E= -0.000000177972 Rises=F Damp=F + DIIS: error= 3.18D-06 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -5224.86849674479 IErMin=19 ErrMin= 3.18D-06 + ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 6.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.472D-06 0.119D-06-0.638D-04-0.109D-03-0.754D-04-0.295D-03 + Coeff-Com: 0.205D-02 0.463D-02 0.748D-02-0.864D-02-0.183D-01-0.982D-02 + Coeff-Com: 0.467D-01 0.112D+00-0.277D-01-0.243D+00-0.169D+00 0.353D+00 + Coeff-Com: 0.952D+00 + Coeff: -0.472D-06 0.119D-06-0.638D-04-0.109D-03-0.754D-04-0.295D-03 + Coeff: 0.205D-02 0.463D-02 0.748D-02-0.864D-02-0.183D-01-0.982D-02 + Coeff: 0.467D-01 0.112D+00-0.277D-01-0.243D+00-0.169D+00 0.353D+00 + Coeff: 0.952D+00 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=1.55D-06 MaxDP=2.28D-04 DE=-1.78D-07 OVMax= 7.08D-04 + + Cycle 20 Pass 1 IDiag 1: + RMSU= 3.47D-07 CP: 9.81D-01 1.68D+00 8.73D-01 7.76D-01 8.56D-01 + CP: 1.22D+00 1.69D+00 2.98D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 3.00D+00 2.25D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 2.65D+00 1.72D+00 1.97D+00 + E= -5224.86849684012 Delta-E= -0.000000095333 Rises=F Damp=F + DIIS: error= 2.46D-06 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5224.86849684012 IErMin=20 ErrMin= 2.46D-06 + ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-08 BMatP= 2.85D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.245D-04 0.308D-04-0.952D-05 0.961D-04-0.641D-04-0.112D-02 + Coeff-Com: -0.159D-02-0.316D-02 0.702D-02 0.200D-01-0.212D-01-0.263D-01 + Coeff-Com: -0.122D-01 0.805D-01 0.134D+00 0.722D-02-0.516D+00-0.344D+00 + Coeff-Com: 0.547D+00 0.113D+01 + Coeff: -0.245D-04 0.308D-04-0.952D-05 0.961D-04-0.641D-04-0.112D-02 + Coeff: -0.159D-02-0.316D-02 0.702D-02 0.200D-01-0.212D-01-0.263D-01 + Coeff: -0.122D-01 0.805D-01 0.134D+00 0.722D-02-0.516D+00-0.344D+00 + Coeff: 0.547D+00 0.113D+01 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=1.59D-06 MaxDP=2.11D-04 DE=-9.53D-08 OVMax= 7.31D-04 + + Cycle 21 Pass 1 IDiag 1: + Restarting incremental Fock formation. + E= -5224.86849690573 Delta-E= -0.000000065604 Rises=F Damp=F + DIIS: error= 1.41D-06 at cycle 21 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5224.86849690573 IErMin=20 ErrMin= 1.41D-06 + ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 1.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D-06-0.494D-05-0.431D-04-0.181D-03-0.549D-03-0.939D-03 + Coeff-Com: -0.260D-03 0.216D-02 0.841D-02-0.647D-02-0.115D-01-0.217D-01 + Coeff-Com: 0.198D-01 0.774D-01 0.692D-01-0.196D+00-0.302D+00-0.770D-01 + Coeff-Com: 0.621D+00 0.818D+00 + Coeff: -0.108D-06-0.494D-05-0.431D-04-0.181D-03-0.549D-03-0.939D-03 + Coeff: -0.260D-03 0.216D-02 0.841D-02-0.647D-02-0.115D-01-0.217D-01 + Coeff: 0.198D-01 0.774D-01 0.692D-01-0.196D+00-0.302D+00-0.770D-01 + Coeff: 0.621D+00 0.818D+00 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=6.86D-07 MaxDP=9.69D-05 DE=-6.56D-08 OVMax= 3.08D-04 + + Cycle 22 Pass 1 IDiag 1: + RMSU= 6.86D-07 CP: 1.00D+00 + E= -5224.86849692380 Delta-E= -0.000000018070 Rises=F Damp=F + DIIS: error= 5.95D-07 at cycle 22 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5224.86849692380 IErMin=20 ErrMin= 5.95D-07 + ErrMax= 5.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-09 BMatP= 1.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.172D-04-0.182D-04-0.312D-04 0.154D-03-0.520D-03-0.578D-03 + Coeff-Com: -0.204D-02 0.867D-03 0.717D-02 0.179D-02-0.174D-01-0.207D-01 + Coeff-Com: 0.528D-02 0.489D-01 0.777D-01-0.819D-01-0.301D+00-0.244D-01 + Coeff-Com: 0.548D+00 0.759D+00 + Coeff: 0.172D-04-0.182D-04-0.312D-04 0.154D-03-0.520D-03-0.578D-03 + Coeff: -0.204D-02 0.867D-03 0.717D-02 0.179D-02-0.174D-01-0.207D-01 + Coeff: 0.528D-02 0.489D-01 0.777D-01-0.819D-01-0.301D+00-0.244D-01 + Coeff: 0.548D+00 0.759D+00 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=4.54D-07 MaxDP=6.50D-05 DE=-1.81D-08 OVMax= 1.82D-04 + + Cycle 23 Pass 1 IDiag 1: + RMSU= 1.26D-07 CP: 1.00D+00 1.64D+00 + E= -5224.86849693109 Delta-E= -0.000000007287 Rises=F Damp=F + DIIS: error= 4.34D-07 at cycle 23 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5224.86849693109 IErMin=20 ErrMin= 4.34D-07 + ErrMax= 4.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 3.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.287D-04-0.270D-05 0.204D-03 0.288D-03 0.701D-03-0.926D-03 + Coeff-Com: -0.339D-02 0.382D-02 0.319D-02-0.340D-03-0.911D-02-0.197D-01 + Coeff-Com: -0.594D-02 0.914D-01 0.521D-01-0.114D+00-0.184D+00 0.146D-01 + Coeff-Com: 0.358D+00 0.813D+00 + Coeff: -0.287D-04-0.270D-05 0.204D-03 0.288D-03 0.701D-03-0.926D-03 + Coeff: -0.339D-02 0.382D-02 0.319D-02-0.340D-03-0.911D-02-0.197D-01 + Coeff: -0.594D-02 0.914D-01 0.521D-01-0.114D+00-0.184D+00 0.146D-01 + Coeff: 0.358D+00 0.813D+00 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=1.65D-07 MaxDP=2.16D-05 DE=-7.29D-09 OVMax= 5.77D-05 + + Cycle 24 Pass 1 IDiag 1: + RMSU= 7.48D-08 CP: 1.00D+00 1.84D+00 1.41D+00 + E= -5224.86849693348 Delta-E= -0.000000002398 Rises=F Damp=F + DIIS: error= 3.26D-07 at cycle 24 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5224.86849693348 IErMin=20 ErrMin= 3.26D-07 + ErrMax= 3.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-10 BMatP= 1.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D-04 0.393D-04 0.195D-03 0.433D-03 0.115D-03-0.212D-02 + Coeff-Com: 0.255D-03 0.166D-02 0.577D-02-0.735D-03-0.146D-01-0.187D-01 + Coeff-Com: 0.279D-01 0.588D-01 0.405D-01-0.932D-01-0.195D+00-0.981D-01 + Coeff-Com: 0.424D+00 0.863D+00 + Coeff: 0.131D-04 0.393D-04 0.195D-03 0.433D-03 0.115D-03-0.212D-02 + Coeff: 0.255D-03 0.166D-02 0.577D-02-0.735D-03-0.146D-01-0.187D-01 + Coeff: 0.279D-01 0.588D-01 0.405D-01-0.932D-01-0.195D+00-0.981D-01 + Coeff: 0.424D+00 0.863D+00 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=1.25D-07 MaxDP=1.54D-05 DE=-2.40D-09 OVMax= 5.06D-05 + + Cycle 25 Pass 1 IDiag 1: + RMSU= 4.36D-08 CP: 1.00D+00 1.97D+00 1.70D+00 1.87D+00 + E= -5224.86849693526 Delta-E= -0.000000001774 Rises=F Damp=F + DIIS: error= 2.58D-07 at cycle 25 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5224.86849693526 IErMin=20 ErrMin= 2.58D-07 + ErrMax= 2.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 5.28D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.519D-04 0.327D-04 0.656D-04 0.310D-03-0.183D-03-0.124D-02 + Coeff-Com: 0.107D-03 0.358D-02 0.267D-02 0.124D-02-0.378D-02-0.294D-01 + Coeff-Com: -0.538D-02 0.596D-01 0.669D-01-0.410D-01-0.205D+00-0.404D+00 + Coeff-Com: 0.856D-01 0.147D+01 + Coeff: -0.519D-04 0.327D-04 0.656D-04 0.310D-03-0.183D-03-0.124D-02 + Coeff: 0.107D-03 0.358D-02 0.267D-02 0.124D-02-0.378D-02-0.294D-01 + Coeff: -0.538D-02 0.596D-01 0.669D-01-0.410D-01-0.205D+00-0.404D+00 + Coeff: 0.856D-01 0.147D+01 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=1.35D-07 MaxDP=2.16D-05 DE=-1.77D-09 OVMax= 6.89D-05 + + Cycle 26 Pass 1 IDiag 1: + RMSU= 3.85D-08 CP: 1.00D+00 2.05D+00 1.94D+00 3.00D+00 2.56D+00 + E= -5224.86849693701 Delta-E= -0.000000001747 Rises=F Damp=F + DIIS: error= 1.67D-07 at cycle 26 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5224.86849693701 IErMin=20 ErrMin= 1.67D-07 + ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 2.93D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.484D-04-0.375D-03-0.185D-03 0.114D-02-0.345D-03-0.640D-03 + Coeff-Com: -0.236D-02-0.322D-03 0.114D-01 0.144D-01-0.367D-01-0.452D-01 + Coeff-Com: 0.972D-02 0.105D+00 0.101D+00-0.596D-01-0.533D+00-0.541D+00 + Coeff-Com: 0.959D+00 0.102D+01 + Coeff: -0.484D-04-0.375D-03-0.185D-03 0.114D-02-0.345D-03-0.640D-03 + Coeff: -0.236D-02-0.322D-03 0.114D-01 0.144D-01-0.367D-01-0.452D-01 + Coeff: 0.972D-02 0.105D+00 0.101D+00-0.596D-01-0.533D+00-0.541D+00 + Coeff: 0.959D+00 0.102D+01 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=1.96D-05 DE=-1.75D-09 OVMax= 6.25D-05 + + Cycle 27 Pass 1 IDiag 1: + RMSU= 8.70D-08 CP: 1.00D+00 2.10D+00 2.06D+00 3.00D+00 3.00D+00 + CP: 2.41D+00 + E= -5224.86849693800 Delta-E= -0.000000000999 Rises=F Damp=F + DIIS: error= 1.39D-07 at cycle 27 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5224.86849693800 IErMin=20 ErrMin= 1.39D-07 + ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-11 BMatP= 1.93D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.359D-04 0.254D-03 0.353D-03-0.605D-03-0.864D-03-0.428D-03 + Coeff-Com: 0.290D-02 0.293D-02-0.561D-04-0.595D-02-0.123D-01-0.968D-02 + Coeff-Com: 0.234D-01 0.553D-01 0.427D-01-0.143D+00-0.362D+00-0.391D-01 + Coeff-Com: 0.601D+00 0.845D+00 + Coeff: 0.359D-04 0.254D-03 0.353D-03-0.605D-03-0.864D-03-0.428D-03 + Coeff: 0.290D-02 0.293D-02-0.561D-04-0.595D-02-0.123D-01-0.968D-02 + Coeff: 0.234D-01 0.553D-01 0.427D-01-0.143D+00-0.362D+00-0.391D-01 + Coeff: 0.601D+00 0.845D+00 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=7.10D-08 MaxDP=1.28D-05 DE=-9.99D-10 OVMax= 4.08D-05 + + Cycle 28 Pass 1 IDiag 1: + RMSU= 3.17D-08 CP: 1.00D+00 2.13D+00 2.13D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 1.53D+00 + E= -5224.86849693835 Delta-E= -0.000000000343 Rises=F Damp=F + DIIS: error= 8.85D-08 at cycle 28 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5224.86849693835 IErMin=20 ErrMin= 8.85D-08 + ErrMax= 8.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-11 BMatP= 8.92D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D-04 0.532D-04 0.348D-03-0.232D-03-0.647D-03-0.125D-03 + Coeff-Com: -0.253D-02-0.280D-02 0.157D-01 0.104D-01-0.176D-01-0.396D-01 + Coeff-Com: -0.161D-01 0.718D-01 0.246D+00 0.894D-01-0.665D+00-0.189D+00 + Coeff-Com: 0.492D+00 0.101D+01 + Coeff: 0.290D-04 0.532D-04 0.348D-03-0.232D-03-0.647D-03-0.125D-03 + Coeff: -0.253D-02-0.280D-02 0.157D-01 0.104D-01-0.176D-01-0.396D-01 + Coeff: -0.161D-01 0.718D-01 0.246D+00 0.894D-01-0.665D+00-0.189D+00 + Coeff: 0.492D+00 0.101D+01 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=6.63D-08 MaxDP=8.97D-06 DE=-3.43D-10 OVMax= 3.10D-05 + + Cycle 29 Pass 1 IDiag 1: + RMSU= 2.41D-08 CP: 1.00D+00 2.17D+00 2.11D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 1.87D+00 2.43D+00 + E= -5224.86849693845 Delta-E= -0.000000000106 Rises=F Damp=F + DIIS: error= 4.06D-08 at cycle 29 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5224.86849693845 IErMin=20 ErrMin= 4.06D-08 + ErrMax= 4.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 3.88D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.123D-03 0.272D-03 0.378D-04 0.104D-03 0.437D-03-0.274D-02 + Coeff-Com: -0.376D-02 0.958D-02 0.101D-01-0.433D-02-0.246D-01-0.241D-01 + Coeff-Com: 0.230D-01 0.140D+00 0.118D+00-0.300D+00-0.218D+00 0.602D-01 + Coeff-Com: 0.514D+00 0.702D+00 + Coeff: -0.123D-03 0.272D-03 0.378D-04 0.104D-03 0.437D-03-0.274D-02 + Coeff: -0.376D-02 0.958D-02 0.101D-01-0.433D-02-0.246D-01-0.241D-01 + Coeff: 0.230D-01 0.140D+00 0.118D+00-0.300D+00-0.218D+00 0.602D-01 + Coeff: 0.514D+00 0.702D+00 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=2.41D-08 MaxDP=3.10D-06 DE=-1.06D-10 OVMax= 8.37D-06 + + Cycle 30 Pass 1 IDiag 1: + RMSU= 7.75D-09 CP: 1.00D+00 2.19D+00 2.10D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 1.93D+00 2.90D+00 1.35D+00 + E= -5224.86849693855 Delta-E= -0.000000000101 Rises=F Damp=F + DIIS: error= 1.60D-08 at cycle 30 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -5224.86849693855 IErMin=20 ErrMin= 1.60D-08 + ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-12 BMatP= 1.24D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.461D-04-0.183D-05 0.113D-03 0.346D-03-0.196D-04-0.484D-03 + Coeff-Com: -0.121D-02 0.296D-03 0.286D-02 0.224D-02-0.599D-02-0.984D-02 + Coeff-Com: -0.436D-02 0.387D-01 0.470D-01-0.537D-01-0.136D+00-0.477D-01 + Coeff-Com: 0.300D+00 0.868D+00 + Coeff: -0.461D-04-0.183D-05 0.113D-03 0.346D-03-0.196D-04-0.484D-03 + Coeff: -0.121D-02 0.296D-03 0.286D-02 0.224D-02-0.599D-02-0.984D-02 + Coeff: -0.436D-02 0.387D-01 0.470D-01-0.537D-01-0.136D+00-0.477D-01 + Coeff: 0.300D+00 0.868D+00 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=1.65D-08 MaxDP=2.47D-06 DE=-1.01D-10 OVMax= 3.71D-06 + + Cycle 31 Pass 1 IDiag 1: + RMSU= 7.78D-09 CP: 1.00D+00 2.21D+00 2.10D+00 3.00D+00 3.00D+00 + CP: 3.00D+00 1.93D+00 3.00D+00 1.58D+00 1.74D+00 + E= -5224.86849693847 Delta-E= 0.000000000085 Rises=F Damp=F + DIIS: error= 9.59D-09 at cycle 31 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -5224.86849693855 IErMin=20 ErrMin= 9.59D-09 + ErrMax= 9.59D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 2.51D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.224D-04 0.118D-04 0.197D-03 0.973D-04-0.309D-03-0.732D-03 + Coeff-Com: 0.527D-03 0.237D-02 0.801D-03-0.437D-02-0.577D-02-0.532D-02 + Coeff-Com: 0.163D-01 0.313D-01-0.133D-01-0.541D-01-0.688D-01 0.323D-01 + Coeff-Com: 0.386D+00 0.683D+00 + Coeff: -0.224D-04 0.118D-04 0.197D-03 0.973D-04-0.309D-03-0.732D-03 + Coeff: 0.527D-03 0.237D-02 0.801D-03-0.437D-02-0.577D-02-0.532D-02 + Coeff: 0.163D-01 0.313D-01-0.133D-01-0.541D-01-0.688D-01 0.323D-01 + Coeff: 0.386D+00 0.683D+00 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=5.58D-09 MaxDP=9.50D-07 DE= 8.46D-11 OVMax= 9.70D-07 + + Error on total polarization charges = 0.04488 + SCF Done: E(UM06) = -5224.86849694 A.U. after 31 cycles + NFock= 31 Conv=0.56D-08 -V/T= 2.0385 + = 0.0000 = 0.0000 = 0.5000 = 0.8429 S= 0.5454 + = 0.00000000000 + KE= 5.031379677997D+03 PE=-1.973762909555D+04 EE= 5.788153290388D+03 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.19 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.8429, after 0.7518 + Leave Link 502 at Tue Nov 14 12:50:37 2023, MaxMem= 4718592000 cpu: 43993.8 elap: 1231.8 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) 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(A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -483.08773-300.09190 -62.70110 -56.41041 -56.40961 + Alpha occ. eigenvalues -- -56.40933 -35.98929 -31.33581 -31.32758 -31.31280 + Alpha occ. eigenvalues -- -14.42271 -14.41652 -10.30689 -10.30482 -10.30445 + Alpha occ. eigenvalues -- -10.30073 -10.27987 -10.27391 -10.27119 -10.26485 + Alpha occ. eigenvalues -- -10.26249 -10.26007 -10.25733 -10.25076 -10.24366 + Alpha occ. eigenvalues -- -10.24282 -10.24245 -10.24120 -10.23591 -10.22961 + Alpha occ. eigenvalues -- -10.22785 -8.74521 -6.83842 -6.51950 -6.51677 + Alpha occ. eigenvalues -- -6.51597 -4.88070 -4.86774 -4.86695 -4.11425 + Alpha occ. eigenvalues -- -2.68877 -2.67294 -2.64389 -2.57794 -2.57728 + Alpha occ. eigenvalues -- -2.57668 -2.57447 -2.57443 -1.94320 -1.94007 + Alpha occ. eigenvalues -- -1.93952 -1.92861 -1.92857 -0.99921 -0.97446 + Alpha occ. eigenvalues -- -0.87231 -0.83850 -0.83672 -0.82949 -0.79442 + Alpha occ. eigenvalues -- -0.78783 -0.75880 -0.73371 -0.71164 -0.70824 + Alpha occ. eigenvalues -- -0.68752 -0.68541 -0.66439 -0.64749 -0.63417 + Alpha occ. eigenvalues -- -0.61827 -0.61188 -0.58950 -0.55660 -0.53490 + Alpha occ. eigenvalues -- -0.52192 -0.50529 -0.50212 -0.49371 -0.47974 + Alpha occ. eigenvalues -- -0.47265 -0.45998 -0.45390 -0.45268 -0.44911 + Alpha occ. eigenvalues -- -0.44394 -0.43282 -0.43170 -0.42908 -0.41427 + Alpha occ. eigenvalues -- -0.40281 -0.40151 -0.39882 -0.39623 -0.39552 + Alpha occ. eigenvalues -- -0.39030 -0.38820 -0.38443 -0.36387 -0.35174 + Alpha occ. eigenvalues -- -0.35071 -0.34415 -0.33283 -0.32054 -0.31400 + Alpha occ. eigenvalues -- -0.31395 -0.30418 -0.29861 -0.28807 -0.27773 + Alpha occ. eigenvalues -- -0.27200 -0.26841 -0.25919 -0.25598 -0.24091 + Alpha occ. eigenvalues -- -0.22173 -0.21657 -0.19886 + Alpha virt. eigenvalues -- -0.07711 -0.05508 -0.04406 -0.03292 -0.01316 + Alpha virt. eigenvalues -- -0.01122 0.00803 0.02660 0.03973 0.04371 + Alpha virt. eigenvalues -- 0.05180 0.05436 0.06021 0.07012 0.07648 + Alpha virt. eigenvalues -- 0.07780 0.08648 0.09091 0.09677 0.09910 + Alpha virt. eigenvalues -- 0.10661 0.10831 0.11447 0.11710 0.12233 + Alpha virt. eigenvalues -- 0.12357 0.12711 0.13523 0.14042 0.14249 + Alpha virt. eigenvalues -- 0.14799 0.15320 0.15477 0.15959 0.16193 + Alpha virt. eigenvalues -- 0.16550 0.16786 0.17215 0.17361 0.18314 + Alpha virt. eigenvalues -- 0.18513 0.18934 0.19451 0.19776 0.20079 + Alpha virt. eigenvalues -- 0.20456 0.20757 0.21206 0.21678 0.22016 + Alpha virt. eigenvalues -- 0.22282 0.22910 0.22969 0.23685 0.24108 + Alpha virt. eigenvalues -- 0.24185 0.24761 0.25246 0.25666 0.25689 + Alpha virt. eigenvalues -- 0.25838 0.26463 0.26732 0.27737 0.27814 + Alpha virt. eigenvalues -- 0.27866 0.28323 0.28875 0.29133 0.29463 + Alpha virt. eigenvalues -- 0.29829 0.30330 0.30940 0.31145 0.31421 + Alpha virt. eigenvalues -- 0.31739 0.31965 0.32131 0.32394 0.33142 + Alpha virt. eigenvalues -- 0.33878 0.34171 0.34510 0.34656 0.35116 + Alpha virt. eigenvalues -- 0.35321 0.35470 0.36042 0.36183 0.36833 + Alpha virt. eigenvalues -- 0.37135 0.37405 0.37491 0.38067 0.38456 + Alpha virt. eigenvalues -- 0.38610 0.38980 0.39339 0.39509 0.39652 + Alpha virt. eigenvalues -- 0.40163 0.40846 0.41004 0.41358 0.42379 + Alpha virt. eigenvalues -- 0.42788 0.42915 0.43412 0.43865 0.44257 + Alpha virt. eigenvalues -- 0.44549 0.44656 0.45088 0.45264 0.45742 + Alpha virt. eigenvalues -- 0.46230 0.46580 0.46789 0.47514 0.47984 + Alpha virt. eigenvalues -- 0.48031 0.48671 0.48752 0.49590 0.49986 + Alpha virt. eigenvalues -- 0.50162 0.50315 0.50737 0.51091 0.51896 + Alpha virt. eigenvalues -- 0.52284 0.52705 0.53094 0.54202 0.54701 + Alpha virt. eigenvalues -- 0.55032 0.55336 0.55600 0.56051 0.56434 + Alpha virt. eigenvalues -- 0.56957 0.57553 0.57643 0.58219 0.59162 + Alpha virt. eigenvalues -- 0.59853 0.60347 0.61232 0.61763 0.62078 + Alpha virt. eigenvalues -- 0.62816 0.62943 0.63680 0.64201 0.64483 + Alpha virt. eigenvalues -- 0.65127 0.65256 0.66357 0.66507 0.66683 + Alpha virt. eigenvalues -- 0.66764 0.67749 0.68085 0.69001 0.69473 + Alpha virt. eigenvalues -- 0.70163 0.70664 0.71201 0.71489 0.72136 + Alpha virt. eigenvalues -- 0.72217 0.72434 0.73308 0.74313 0.74485 + Alpha virt. eigenvalues -- 0.75265 0.76144 0.77073 0.77081 0.78269 + Alpha virt. eigenvalues -- 0.78952 0.79169 0.80096 0.80330 0.80632 + Alpha virt. eigenvalues -- 0.81600 0.81827 0.82860 0.83959 0.84459 + Alpha virt. eigenvalues -- 0.85037 0.85383 0.86208 0.86441 0.87512 + Alpha virt. eigenvalues -- 0.87869 0.88534 0.88745 0.89394 0.90034 + Alpha virt. eigenvalues -- 0.90489 0.90922 0.91069 0.91961 0.92609 + Alpha virt. eigenvalues -- 0.93187 0.94169 0.95172 0.95790 0.96276 + Alpha virt. eigenvalues -- 0.96549 0.96709 0.97934 0.98616 0.98990 + Alpha virt. eigenvalues -- 0.99882 0.99997 1.00741 1.01572 1.01686 + Alpha virt. eigenvalues -- 1.02544 1.03804 1.04199 1.05127 1.05533 + Alpha virt. eigenvalues -- 1.06156 1.07450 1.07550 1.07830 1.08960 + Alpha virt. eigenvalues -- 1.10325 1.10557 1.10755 1.11610 1.12623 + Alpha virt. eigenvalues -- 1.13135 1.13762 1.13843 1.15588 1.16317 + Alpha virt. eigenvalues -- 1.16777 1.17799 1.18342 1.19161 1.19804 + Alpha virt. eigenvalues -- 1.20475 1.21069 1.21648 1.22352 1.22695 + Alpha virt. eigenvalues -- 1.23106 1.24176 1.24494 1.25637 1.25872 + Alpha virt. eigenvalues -- 1.26348 1.26788 1.27597 1.28947 1.29257 + Alpha virt. eigenvalues -- 1.29813 1.30634 1.31262 1.32326 1.32541 + Alpha virt. eigenvalues -- 1.33022 1.33413 1.34098 1.34836 1.35742 + Alpha virt. eigenvalues -- 1.36152 1.37259 1.37820 1.38137 1.38439 + Alpha virt. eigenvalues -- 1.39631 1.40039 1.41088 1.42309 1.42638 + Alpha virt. eigenvalues -- 1.43004 1.43791 1.43816 1.44958 1.45376 + Alpha virt. eigenvalues -- 1.46026 1.46727 1.47026 1.47798 1.48278 + Alpha virt. eigenvalues -- 1.48993 1.49932 1.50306 1.50463 1.51492 + Alpha virt. eigenvalues -- 1.52068 1.52254 1.53230 1.53648 1.53945 + Alpha virt. eigenvalues -- 1.54488 1.54718 1.55119 1.55652 1.55941 + Alpha virt. eigenvalues -- 1.56385 1.56516 1.57324 1.57345 1.58092 + Alpha virt. eigenvalues -- 1.58796 1.59947 1.60340 1.60441 1.61086 + Alpha virt. eigenvalues -- 1.61574 1.61959 1.62585 1.62774 1.63347 + Alpha virt. eigenvalues -- 1.64181 1.64441 1.64690 1.65212 1.65241 + Alpha virt. eigenvalues -- 1.66257 1.66695 1.67696 1.68477 1.68707 + Alpha virt. eigenvalues -- 1.68839 1.69102 1.70140 1.70813 1.71230 + Alpha virt. eigenvalues -- 1.71845 1.72522 1.72911 1.73559 1.74365 + Alpha virt. eigenvalues -- 1.74593 1.75202 1.75808 1.76205 1.77136 + Alpha virt. eigenvalues -- 1.77495 1.79264 1.79672 1.80364 1.81249 + Alpha virt. eigenvalues -- 1.82172 1.82499 1.83753 1.84244 1.84639 + Alpha virt. eigenvalues -- 1.85070 1.85646 1.86357 1.87044 1.87990 + Alpha virt. eigenvalues -- 1.89211 1.90253 1.91025 1.92269 1.92886 + Alpha virt. eigenvalues -- 1.93223 1.93791 1.94605 1.95798 1.96927 + Alpha virt. eigenvalues -- 1.97854 1.98246 1.99327 1.99785 2.00933 + Alpha virt. eigenvalues -- 2.01828 2.02416 2.03269 2.03997 2.04317 + Alpha virt. eigenvalues -- 2.04995 2.07533 2.07645 2.08581 2.09687 + Alpha virt. eigenvalues -- 2.10245 2.10914 2.11330 2.12001 2.12809 + Alpha virt. eigenvalues -- 2.14236 2.14912 2.15919 2.16177 2.17151 + Alpha virt. eigenvalues -- 2.17717 2.17959 2.19587 2.20164 2.20977 + Alpha virt. eigenvalues -- 2.21494 2.22087 2.22899 2.23722 2.23812 + Alpha virt. eigenvalues -- 2.24833 2.26014 2.27716 2.29306 2.29555 + Alpha virt. eigenvalues -- 2.30333 2.32065 2.33615 2.35289 2.35996 + Alpha virt. eigenvalues -- 2.36454 2.37171 2.38168 2.38583 2.39565 + Alpha virt. eigenvalues -- 2.40239 2.41252 2.41464 2.42177 2.43122 + Alpha virt. eigenvalues -- 2.44430 2.45145 2.46692 2.46935 2.47664 + Alpha virt. eigenvalues -- 2.48457 2.49102 2.49754 2.50189 2.51122 + Alpha virt. eigenvalues -- 2.51637 2.51833 2.52511 2.52803 2.53716 + Alpha virt. eigenvalues -- 2.54504 2.55529 2.55723 2.56388 2.56696 + Alpha virt. eigenvalues -- 2.57028 2.57208 2.58671 2.60232 2.60680 + Alpha virt. eigenvalues -- 2.60838 2.61019 2.63054 2.64085 2.64254 + Alpha virt. eigenvalues -- 2.65279 2.65603 2.66266 2.66652 2.68030 + Alpha virt. eigenvalues -- 2.68289 2.69189 2.69928 2.70255 2.70482 + Alpha virt. eigenvalues -- 2.71456 2.72589 2.72943 2.74025 2.74360 + Alpha virt. eigenvalues -- 2.75286 2.76254 2.76384 2.77200 2.77806 + Alpha virt. eigenvalues -- 2.78379 2.79399 2.79856 2.80065 2.81377 + Alpha virt. eigenvalues -- 2.81845 2.82621 2.83198 2.83908 2.84531 + Alpha virt. eigenvalues -- 2.84961 2.85525 2.86238 2.87514 2.88581 + Alpha virt. eigenvalues -- 2.88867 2.89101 2.89548 2.90108 2.91162 + Alpha virt. eigenvalues -- 2.92531 2.92901 2.93926 2.94441 2.95077 + Alpha virt. eigenvalues -- 2.96742 2.97387 2.98073 2.98332 2.99296 + Alpha virt. eigenvalues -- 2.99616 3.00109 3.00590 3.01069 3.02654 + Alpha virt. eigenvalues -- 3.03501 3.03713 3.04416 3.04814 3.05290 + Alpha virt. eigenvalues -- 3.05842 3.05948 3.06434 3.06927 3.08003 + Alpha virt. eigenvalues -- 3.08410 3.08857 3.09227 3.09386 3.10096 + Alpha virt. eigenvalues -- 3.10480 3.10857 3.11460 3.12397 3.12797 + Alpha virt. eigenvalues -- 3.13388 3.13922 3.14676 3.14882 3.15085 + Alpha virt. eigenvalues -- 3.15338 3.16564 3.17146 3.17814 3.17981 + Alpha virt. eigenvalues -- 3.19055 3.19651 3.20344 3.20460 3.21067 + Alpha virt. eigenvalues -- 3.21707 3.22401 3.23233 3.23786 3.24109 + Alpha virt. eigenvalues -- 3.24711 3.24897 3.25439 3.26240 3.26399 + Alpha virt. eigenvalues -- 3.26978 3.27788 3.28565 3.29035 3.29237 + Alpha virt. eigenvalues -- 3.29634 3.30011 3.30657 3.31165 3.31307 + Alpha virt. eigenvalues -- 3.31862 3.32289 3.33332 3.34508 3.34687 + Alpha virt. eigenvalues -- 3.34821 3.35871 3.36412 3.36940 3.37535 + Alpha virt. eigenvalues -- 3.38306 3.38985 3.40213 3.41185 3.41298 + Alpha virt. eigenvalues -- 3.41901 3.42279 3.42928 3.43402 3.44193 + Alpha virt. eigenvalues -- 3.44519 3.45836 3.45963 3.46674 3.47399 + Alpha virt. eigenvalues -- 3.47737 3.48747 3.49514 3.49959 3.50483 + Alpha virt. eigenvalues -- 3.51368 3.52621 3.53980 3.54395 3.55384 + Alpha virt. eigenvalues -- 3.56649 3.57058 3.57866 3.59221 3.60079 + Alpha virt. eigenvalues -- 3.60677 3.61948 3.62311 3.63467 3.64387 + Alpha virt. eigenvalues -- 3.66577 3.67261 3.67942 3.68516 3.68910 + Alpha virt. eigenvalues -- 3.69331 3.71122 3.72184 3.73783 3.74829 + Alpha virt. eigenvalues -- 3.75193 3.76343 3.77134 3.77537 3.78395 + Alpha virt. eigenvalues -- 3.80274 3.81513 3.81871 3.84231 3.84644 + Alpha virt. eigenvalues -- 3.85374 3.85751 3.86768 3.88235 3.89589 + Alpha virt. eigenvalues -- 3.90843 3.91747 3.92796 3.93772 3.95487 + Alpha virt. eigenvalues -- 3.96831 3.97392 3.98845 4.00265 4.01621 + Alpha virt. eigenvalues -- 4.02547 4.03405 4.03968 4.04909 4.05282 + Alpha virt. eigenvalues -- 4.06435 4.08229 4.08839 4.10384 4.10734 + Alpha virt. eigenvalues -- 4.11561 4.14492 4.14841 4.15769 4.16643 + Alpha virt. eigenvalues -- 4.18072 4.19812 4.20284 4.20736 4.21433 + Alpha virt. eigenvalues -- 4.22076 4.23030 4.23289 4.24030 4.25099 + Alpha virt. eigenvalues -- 4.25391 4.26259 4.26480 4.27235 4.28193 + Alpha virt. eigenvalues -- 4.29466 4.30043 4.31703 4.32303 4.32363 + Alpha virt. eigenvalues -- 4.33756 4.34139 4.35088 4.35885 4.36793 + Alpha virt. eigenvalues -- 4.39621 4.40228 4.41705 4.42604 4.43375 + Alpha virt. eigenvalues -- 4.44841 4.46136 4.46772 4.48740 4.50626 + Alpha virt. eigenvalues -- 4.50766 4.55268 4.57471 4.58728 4.59513 + Alpha virt. eigenvalues -- 4.60487 4.61312 4.62688 4.63129 4.64299 + Alpha virt. eigenvalues -- 4.67052 4.68287 4.70880 4.74093 4.76324 + Alpha virt. eigenvalues -- 4.78386 4.80818 4.82956 4.83667 4.84863 + Alpha virt. eigenvalues -- 4.85992 4.88918 4.90754 4.94025 4.97288 + Alpha virt. eigenvalues -- 4.99547 5.00244 5.00727 5.02125 5.03113 + Alpha virt. eigenvalues -- 5.04324 5.07395 5.08067 5.09451 5.10288 + Alpha virt. eigenvalues -- 5.12753 5.15972 5.17640 5.19474 5.22359 + Alpha virt. eigenvalues -- 5.24792 5.25617 5.27860 5.31432 5.32708 + Alpha virt. eigenvalues -- 5.35496 5.36052 5.36286 5.38963 5.43586 + Alpha virt. eigenvalues -- 5.48012 5.53353 5.57582 5.58929 5.61428 + Alpha virt. eigenvalues -- 5.61818 5.63010 5.67024 5.73837 5.75094 + Alpha virt. eigenvalues -- 5.75577 5.80088 5.81743 5.87776 5.92203 + Alpha virt. eigenvalues -- 5.98630 6.04635 6.34844 7.68394 22.25091 + Alpha virt. eigenvalues -- 22.36066 22.37877 22.41189 22.42838 22.49193 + Alpha virt. eigenvalues -- 22.57744 22.63839 22.65032 22.68320 22.70142 + Alpha virt. eigenvalues -- 22.72146 22.73556 22.80505 23.05719 23.12764 + Alpha virt. eigenvalues -- 23.16322 23.18804 23.30927 32.81396 32.91989 + Alpha virt. eigenvalues -- 34.71798 34.75729 35.00877 43.01292 117.93533 + Beta occ. eigenvalues -- -483.08767-300.09137 -62.70105 -56.41036 -56.40946 + Beta occ. eigenvalues -- -56.40928 -35.96991 -31.31168 -31.30737 -31.29996 + Beta occ. eigenvalues -- -14.42139 -14.41541 -10.30698 -10.30487 -10.30455 + Beta occ. eigenvalues -- -10.30080 -10.28031 -10.27399 -10.27123 -10.26481 + Beta occ. eigenvalues -- -10.26247 -10.25998 -10.25727 -10.25148 -10.24420 + Beta occ. eigenvalues -- -10.24344 -10.24220 -10.24087 -10.23586 -10.22958 + Beta occ. eigenvalues -- -10.22783 -8.74516 -6.83852 -6.51945 -6.51663 + Beta occ. eigenvalues -- -6.51593 -4.88083 -4.86786 -4.86707 -4.03251 + Beta occ. eigenvalues -- -2.59630 -2.58641 -2.58288 -2.57780 -2.57719 + Beta occ. eigenvalues -- -2.57663 -2.57438 -2.57435 -1.94337 -1.94023 + Beta occ. eigenvalues -- -1.93967 -1.92873 -1.92869 -0.99789 -0.97303 + Beta occ. eigenvalues -- -0.87338 -0.83811 -0.83657 -0.82909 -0.79420 + Beta occ. eigenvalues -- -0.78932 -0.75958 -0.73354 -0.71172 -0.70898 + Beta occ. eigenvalues -- -0.68672 -0.68466 -0.66586 -0.64714 -0.63356 + Beta occ. eigenvalues -- -0.61887 -0.61133 -0.59057 -0.55578 -0.53451 + Beta occ. eigenvalues -- -0.52103 -0.50628 -0.50171 -0.49356 -0.48006 + Beta occ. eigenvalues -- -0.47235 -0.46024 -0.45349 -0.45177 -0.44867 + Beta occ. eigenvalues -- -0.44300 -0.43290 -0.43015 -0.42817 -0.41428 + Beta occ. eigenvalues -- -0.40295 -0.40144 -0.39643 -0.39560 -0.39369 + Beta occ. eigenvalues -- -0.38981 -0.38786 -0.38452 -0.35168 -0.34787 + Beta occ. eigenvalues -- -0.33980 -0.33102 -0.32721 -0.31535 -0.30620 + Beta occ. eigenvalues -- -0.29739 -0.28221 -0.27903 -0.27167 -0.26837 + Beta occ. eigenvalues -- -0.26066 -0.25202 -0.24634 -0.23853 -0.21728 + Beta occ. eigenvalues -- -0.20774 -0.17318 + Beta virt. eigenvalues -- -0.07615 -0.04932 -0.04328 -0.03526 -0.02809 + Beta virt. eigenvalues -- -0.01411 -0.00891 0.00772 0.02674 0.03985 + Beta virt. eigenvalues -- 0.04417 0.05212 0.05455 0.06030 0.07036 + Beta virt. eigenvalues -- 0.07668 0.07861 0.08690 0.09167 0.09733 + Beta virt. eigenvalues -- 0.10075 0.10691 0.10982 0.11495 0.11863 + Beta virt. eigenvalues -- 0.12249 0.12577 0.12891 0.13521 0.14114 + Beta virt. eigenvalues -- 0.14276 0.14823 0.15380 0.15447 0.15999 + Beta virt. eigenvalues -- 0.16189 0.16561 0.16814 0.17242 0.17419 + Beta virt. eigenvalues -- 0.18353 0.18574 0.18953 0.19485 0.19778 + Beta virt. eigenvalues -- 0.20095 0.20511 0.20788 0.21255 0.21703 + Beta virt. eigenvalues -- 0.22044 0.22289 0.22886 0.22991 0.23672 + Beta virt. eigenvalues -- 0.24159 0.24240 0.24787 0.25319 0.25683 + Beta virt. eigenvalues -- 0.25716 0.25804 0.26573 0.26753 0.27744 + Beta virt. eigenvalues -- 0.27825 0.27875 0.28436 0.28874 0.29155 + Beta virt. eigenvalues -- 0.29453 0.29817 0.30312 0.30940 0.31150 + Beta virt. eigenvalues -- 0.31400 0.31756 0.31986 0.32137 0.32407 + Beta virt. eigenvalues -- 0.33142 0.33861 0.34169 0.34511 0.34670 + Beta virt. eigenvalues -- 0.35122 0.35289 0.35486 0.36063 0.36202 + Beta virt. eigenvalues -- 0.36847 0.37119 0.37400 0.37531 0.38126 + Beta virt. eigenvalues -- 0.38473 0.38767 0.38970 0.39346 0.39501 + Beta virt. eigenvalues -- 0.39659 0.40138 0.40851 0.41072 0.41376 + Beta virt. eigenvalues -- 0.42390 0.42805 0.42921 0.43398 0.43886 + Beta virt. eigenvalues -- 0.44228 0.44558 0.44686 0.45069 0.45302 + Beta virt. eigenvalues -- 0.45738 0.46231 0.46606 0.46799 0.47517 + Beta virt. eigenvalues -- 0.47985 0.48041 0.48662 0.48786 0.49603 + Beta virt. eigenvalues -- 0.49934 0.50170 0.50302 0.50725 0.51067 + Beta virt. eigenvalues -- 0.51921 0.52311 0.52704 0.53097 0.54195 + Beta virt. eigenvalues -- 0.54663 0.54942 0.55298 0.55673 0.56031 + Beta virt. eigenvalues -- 0.56454 0.56990 0.57527 0.57618 0.58252 + Beta virt. eigenvalues -- 0.59165 0.59862 0.60262 0.61233 0.61760 + Beta virt. eigenvalues -- 0.62066 0.62852 0.62962 0.63682 0.64244 + Beta virt. eigenvalues -- 0.64458 0.65163 0.65258 0.66305 0.66499 + Beta virt. eigenvalues -- 0.66657 0.66841 0.67757 0.68132 0.69016 + Beta virt. eigenvalues -- 0.69513 0.70115 0.70652 0.71167 0.71492 + Beta virt. eigenvalues -- 0.72129 0.72205 0.72522 0.73316 0.74268 + Beta virt. eigenvalues -- 0.74448 0.75292 0.76172 0.77058 0.77120 + Beta virt. eigenvalues -- 0.78284 0.78895 0.79198 0.80150 0.80389 + Beta virt. eigenvalues -- 0.80658 0.81605 0.81839 0.82889 0.83946 + Beta virt. eigenvalues -- 0.84482 0.85052 0.85348 0.86195 0.86444 + Beta virt. eigenvalues -- 0.87519 0.87853 0.88577 0.88767 0.89387 + Beta virt. eigenvalues -- 0.90037 0.90478 0.90914 0.91083 0.91967 + Beta virt. eigenvalues -- 0.92739 0.93155 0.94172 0.95157 0.95767 + Beta virt. eigenvalues -- 0.96245 0.96560 0.96690 0.97961 0.98652 + Beta virt. eigenvalues -- 0.98942 0.99914 1.00048 1.00728 1.01600 + Beta virt. eigenvalues -- 1.01693 1.02554 1.03829 1.04195 1.05166 + Beta virt. eigenvalues -- 1.05564 1.06180 1.07445 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43 H -0.000768 + Mulliken charges and spin densities: + 1 2 + 1 C 0.419854 0.011163 + 2 C -0.290635 -0.043029 + 3 C -0.212487 0.029647 + 4 C 0.089116 -0.063906 + 5 C -0.178713 0.033809 + 6 C -0.358048 -0.075301 + 7 H 0.151113 0.000191 + 8 H 0.116796 -0.000767 + 9 C -0.265786 0.003774 + 10 H 0.106834 -0.000342 + 11 H 0.113644 -0.001268 + 12 H 0.108362 -0.003715 + 13 H 0.122389 -0.000612 + 14 H 0.172666 0.005064 + 15 I -0.071295 -0.079752 + 16 Br -0.631917 0.020102 + 17 Ni 0.111069 1.084465 + 18 N -0.237386 0.058489 + 19 C 0.207112 -0.005287 + 20 C -0.113063 0.004370 + 21 C -0.116181 -0.006837 + 22 C -0.111431 0.004240 + 23 C 0.146769 -0.011034 + 24 C 0.299045 -0.003186 + 25 C -0.164720 0.000569 + 26 C -0.119523 -0.001157 + 27 C -0.117928 0.002656 + 28 C 0.202601 -0.003658 + 29 N -0.260353 0.038302 + 30 C -0.318611 0.000377 + 31 H 0.131520 0.000953 + 32 H 0.124343 0.000176 + 33 H 0.134223 0.000726 + 34 H 0.135416 0.000568 + 35 H 0.124906 0.000353 + 36 H 0.123210 0.000787 + 37 C -0.299345 -0.002185 + 38 H 0.135957 0.000993 + 39 H 0.124405 -0.000354 + 40 H 0.106019 0.000031 + 41 H 0.111370 0.000708 + 42 H 0.143752 0.000103 + 43 H 0.104929 -0.000226 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.419854 0.011163 + 2 C -0.139522 -0.042838 + 3 C -0.095690 0.028880 + 4 C 0.089116 -0.063906 + 5 C -0.056324 0.033197 + 6 C -0.185382 -0.070237 + 9 C 0.063054 -0.001551 + 15 I -0.071295 -0.079752 + 16 Br -0.631917 0.020102 + 17 Ni 0.111069 1.084465 + 18 N -0.237386 0.058489 + 19 C 0.207112 -0.005287 + 20 C 0.018457 0.005323 + 21 C 0.008163 -0.006661 + 22 C 0.022793 0.004966 + 23 C 0.146769 -0.011034 + 24 C 0.299045 -0.003186 + 25 C -0.029304 0.001137 + 26 C 0.005383 -0.000804 + 27 C 0.005282 0.003443 + 28 C 0.202601 -0.003658 + 29 N -0.260353 0.038302 + 30 C 0.047769 0.001047 + 37 C 0.060706 -0.001600 + Electronic spatial extent (au): = 8878.3683 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 8.6993 Y= 4.9501 Z= -5.3211 Tot= 11.3356 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -164.1834 YY= -161.4218 ZZ= -193.2948 + XY= -3.0832 XZ= 17.8104 YZ= -13.9042 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 8.7833 YY= 11.5449 ZZ= -20.3282 + XY= -3.0832 XZ= 17.8104 YZ= -13.9042 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -84.1764 YYY= 1.8853 ZZZ= 0.6962 XYY= -46.2719 + XXY= 2.1178 XXZ= -10.7633 XZZ= -8.1818 YZZ= -14.5725 + YYZ= -22.6147 XYZ= -4.7446 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4954.4500 YYYY= -3482.0954 ZZZZ= -2936.8967 XXXY= 182.6258 + XXXZ= 140.9898 YYYX= 136.5368 YYYZ= -156.0553 ZZZX= 91.5213 + ZZZY= 17.0120 XXYY= -1402.8018 XXZZ= -1353.7346 YYZZ= -1082.9563 + XXYZ= 6.8443 YYXZ= 15.2515 ZZXY= 26.8182 + N-N= 3.693227630223D+03 E-N=-1.973762910038D+04 KE= 5.031379677997D+03 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) -0.02780 -31.25375 -11.15211 -10.42513 + 2 C(13) -0.00790 -8.88225 -3.16941 -2.96280 + 3 C(13) 0.00385 4.32930 1.54480 1.44410 + 4 C(13) -0.00825 -9.27846 -3.31078 -3.09496 + 5 C(13) 0.00575 6.46434 2.30664 2.15627 + 6 C(13) -0.00624 -7.01023 -2.50142 -2.33836 + 7 H(1) 0.00095 4.25055 1.51670 1.41783 + 8 H(1) -0.00057 -2.56006 -0.91349 -0.85394 + 9 C(13) 0.00222 2.50064 0.89229 0.83412 + 10 H(1) -0.00023 -1.04001 -0.37110 -0.34691 + 11 H(1) -0.00076 -3.39368 -1.21095 -1.13201 + 12 H(1) -0.00183 -8.16428 -2.91322 -2.72331 + 13 H(1) -0.00061 -2.70561 -0.96543 -0.90249 + 14 H(1) 0.00155 6.91804 2.46853 2.30761 + 15 I(127) 0.00008 0.07643 0.02727 0.02550 + 16 Br(79) 0.00685 7.69636 2.74625 2.56723 + 17 Ni(61) 0.61951 -247.88535 -88.45166 -82.68565 + 18 N(14) 0.08017 25.90189 9.24244 8.63994 + 19 C(13) -0.00131 -1.46965 -0.52441 -0.49022 + 20 C(13) 0.00373 4.19227 1.49591 1.39839 + 21 C(13) -0.00063 -0.70743 -0.25243 -0.23597 + 22 C(13) 0.00138 1.54657 0.55185 0.51588 + 23 C(13) -0.00360 -4.04553 -1.44355 -1.34944 + 24 C(13) -0.00229 -2.57260 -0.91797 -0.85813 + 25 C(13) 0.00082 0.91757 0.32741 0.30607 + 26 C(13) -0.00035 -0.39727 -0.14175 -0.13251 + 27 C(13) 0.00287 3.22282 1.14998 1.07502 + 28 C(13) -0.00097 -1.09585 -0.39102 -0.36553 + 29 N(14) 0.06847 22.12150 7.89350 7.37894 + 30 C(13) 0.00063 0.70709 0.25231 0.23586 + 31 H(1) 0.00018 0.78632 0.28058 0.26229 + 32 H(1) 0.00012 0.55286 0.19727 0.18441 + 33 H(1) 0.00019 0.86914 0.31013 0.28991 + 34 H(1) 0.00019 0.83872 0.29927 0.27977 + 35 H(1) 0.00007 0.33188 0.11842 0.11070 + 36 H(1) 0.00017 0.76177 0.27182 0.25410 + 37 C(13) 0.00080 0.89568 0.31960 0.29877 + 38 H(1) -0.00011 -0.51243 -0.18285 -0.17093 + 39 H(1) -0.00031 -1.39025 -0.49608 -0.46374 + 40 H(1) -0.00006 -0.24942 -0.08900 -0.08320 + 41 H(1) -0.00022 -0.99692 -0.35573 -0.33254 + 42 H(1) -0.00001 -0.04457 -0.01590 -0.01487 + 43 H(1) -0.00001 -0.02606 -0.00930 -0.00869 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.052622 0.019564 0.033059 + 2 Atom 0.028556 -0.002212 -0.026345 + 3 Atom -0.015992 0.005341 0.010650 + 4 Atom 0.035823 -0.012514 -0.023309 + 5 Atom -0.014730 0.005107 0.009622 + 6 Atom 0.035876 -0.021617 -0.014259 + 7 Atom -0.001659 -0.005254 0.006912 + 8 Atom -0.000568 -0.001081 0.001649 + 9 Atom 0.000938 -0.000534 -0.000404 + 10 Atom 0.000129 -0.000106 -0.000023 + 11 Atom -0.000003 0.000017 -0.000014 + 12 Atom 0.000205 -0.000208 0.000003 + 13 Atom -0.000402 0.001617 -0.001215 + 14 Atom -0.002371 0.009423 -0.007052 + 15 Atom -0.038036 0.017676 0.020360 + 16 Atom -0.058016 0.155688 -0.097673 + 17 Atom -0.335945 1.192855 -0.856910 + 18 Atom -0.066443 0.069218 -0.002775 + 19 Atom 0.001623 0.004091 -0.005715 + 20 Atom -0.004937 0.004479 0.000457 + 21 Atom 0.002503 0.002640 -0.005144 + 22 Atom -0.002680 0.003061 -0.000381 + 23 Atom 0.007557 0.003239 -0.010797 + 24 Atom 0.008741 -0.002600 -0.006140 + 25 Atom 0.003947 -0.001293 -0.002654 + 26 Atom 0.005250 -0.002233 -0.003017 + 27 Atom 0.005743 -0.002875 -0.002868 + 28 Atom 0.011422 -0.005929 -0.005494 + 29 Atom 0.097343 -0.046792 -0.050551 + 30 Atom 0.005014 -0.000499 -0.004515 + 31 Atom -0.000766 0.001147 -0.000381 + 32 Atom -0.000269 0.000567 -0.000297 + 33 Atom 0.000141 0.000759 -0.000900 + 34 Atom 0.001514 -0.000369 -0.001144 + 35 Atom 0.001265 -0.000583 -0.000682 + 36 Atom 0.001868 -0.001124 -0.000744 + 37 Atom 0.001082 -0.002951 0.001869 + 38 Atom 0.007418 -0.000956 -0.006462 + 39 Atom 0.002613 -0.002750 0.000137 + 40 Atom 0.001072 0.000526 -0.001598 + 41 Atom 0.001041 0.001274 -0.002315 + 42 Atom -0.003255 -0.004849 0.008103 + 43 Atom 0.000472 -0.001318 0.000845 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.022464 0.025444 0.028318 + 2 Atom -0.006290 -0.014015 -0.035311 + 3 Atom 0.004683 0.000402 0.022010 + 4 Atom -0.013279 -0.015219 -0.055634 + 5 Atom 0.003157 0.008064 0.024849 + 6 Atom -0.019428 -0.012087 -0.044200 + 7 Atom 0.002270 -0.006214 0.000895 + 8 Atom 0.000922 -0.002506 0.000385 + 9 Atom -0.000797 -0.000947 -0.000407 + 10 Atom -0.000031 -0.000670 0.000314 + 11 Atom -0.000419 -0.000028 0.000285 + 12 Atom -0.000739 -0.000828 0.000023 + 13 Atom -0.002925 0.000675 0.000762 + 14 Atom -0.008835 0.001529 0.003734 + 15 Atom -0.003014 0.005151 0.015343 + 16 Atom -0.037500 -0.013934 -0.166516 + 17 Atom 0.846870 1.248406 -1.843171 + 18 Atom 0.026145 -0.018829 -0.077231 + 19 Atom -0.005148 0.006410 -0.015481 + 20 Atom -0.000373 -0.000062 -0.002661 + 21 Atom 0.001369 0.000933 -0.007363 + 22 Atom 0.002655 -0.001643 -0.001357 + 23 Atom 0.007138 -0.003062 -0.012075 + 24 Atom 0.008596 -0.000062 -0.008105 + 25 Atom 0.003144 -0.000386 -0.000006 + 26 Atom 0.001709 0.001251 -0.003735 + 27 Atom 0.000859 0.002059 0.000556 + 28 Atom -0.002272 0.008657 -0.006989 + 29 Atom 0.033654 0.011703 0.009909 + 30 Atom -0.004623 0.003666 -0.002867 + 31 Atom -0.001145 0.000718 -0.001583 + 32 Atom 0.000252 -0.000068 -0.000911 + 33 Atom 0.001848 -0.000841 -0.001087 + 34 Atom 0.001752 -0.000706 -0.000556 + 35 Atom 0.000377 0.000135 -0.000241 + 36 Atom -0.000422 0.001385 -0.000312 + 37 Atom -0.002765 0.005058 -0.005584 + 38 Atom -0.008851 0.000660 -0.001023 + 39 Atom -0.002959 0.005176 -0.002388 + 40 Atom -0.002786 0.001273 -0.001251 + 41 Atom -0.004869 0.003564 -0.004199 + 42 Atom -0.001823 0.006312 -0.005077 + 43 Atom -0.001146 0.002588 -0.001439 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.0624 -8.377 -2.989 -2.794 0.9606 -0.1947 -0.1982 + 1 C(13) Bbb -0.0027 -0.369 -0.132 -0.123 0.0267 0.7748 -0.6317 + Bcc 0.0652 8.746 3.121 2.917 0.2766 0.6015 0.7495 + + Baa -0.0543 -7.291 -2.602 -2.432 0.1790 0.5665 0.8044 + 2 C(13) Bbb 0.0221 2.962 1.057 0.988 -0.3020 0.8097 -0.5031 + Bcc 0.0323 4.329 1.545 1.444 0.9363 0.1529 -0.3160 + + Baa -0.0186 -2.496 -0.891 -0.832 0.8058 -0.4785 0.3490 + 3 C(13) Bbb -0.0118 -1.586 -0.566 -0.529 0.5876 0.5727 -0.5715 + Bcc 0.0304 4.082 1.456 1.361 0.0736 0.6656 0.7427 + + Baa -0.0774 -10.387 -3.707 -3.465 0.1756 0.6612 0.7294 + 4 C(13) Bbb 0.0379 5.084 1.814 1.696 -0.2413 0.7472 -0.6193 + Bcc 0.0395 5.304 1.892 1.769 0.9544 0.0673 -0.2908 + + Baa -0.0200 -2.683 -0.957 -0.895 0.6095 0.5177 -0.6004 + 5 C(13) Bbb -0.0137 -1.836 -0.655 -0.612 0.7754 -0.5472 0.3152 + Bcc 0.0337 4.518 1.612 1.507 0.1653 0.6576 0.7350 + + Baa -0.0672 -9.018 -3.218 -3.008 0.2135 0.7254 0.6544 + 6 C(13) Bbb 0.0253 3.396 1.212 1.133 -0.2518 -0.6063 0.7543 + Bcc 0.0419 5.622 2.006 1.875 0.9440 -0.3258 0.0532 + + Baa -0.0075 -4.013 -1.432 -1.339 -0.6091 0.7311 -0.3075 + 7 H(1) Bbb -0.0027 -1.418 -0.506 -0.473 0.6408 0.6821 0.3523 + Bcc 0.0102 5.432 1.938 1.812 -0.4673 -0.0175 0.8839 + + Baa -0.0028 -1.479 -0.528 -0.493 0.7321 -0.5035 0.4588 + 8 H(1) Bbb -0.0005 -0.275 -0.098 -0.092 0.3997 0.8629 0.3092 + Bcc 0.0033 1.755 0.626 0.585 -0.5516 -0.0430 0.8330 + + Baa -0.0015 -0.201 -0.072 -0.067 0.4512 0.6359 0.6261 + 9 C(13) Bbb -0.0001 -0.010 -0.003 -0.003 -0.0707 0.7249 -0.6852 + Bcc 0.0016 0.211 0.075 0.070 0.8896 -0.2649 -0.3720 + + Baa -0.0007 -0.375 -0.134 -0.125 0.5781 -0.3559 0.7342 + 10 H(1) Bbb -0.0001 -0.046 -0.016 -0.015 0.4293 0.8979 0.0973 + Bcc 0.0008 0.421 0.150 0.141 0.6939 -0.2589 -0.6719 + + Baa -0.0005 -0.261 -0.093 -0.087 0.5879 0.7080 -0.3913 + 11 H(1) Bbb -0.0000 -0.019 -0.007 -0.006 0.5621 -0.0097 0.8270 + Bcc 0.0005 0.280 0.100 0.093 -0.5817 0.7061 0.4037 + + Baa -0.0011 -0.564 -0.201 -0.188 0.6584 0.5601 0.5028 + 12 H(1) Bbb -0.0001 -0.071 -0.025 -0.024 -0.0935 0.7237 -0.6838 + Bcc 0.0012 0.635 0.227 0.212 0.7468 -0.4032 -0.5289 + + Baa -0.0030 -1.617 -0.577 -0.540 0.7043 0.5221 -0.4811 + 13 H(1) Bbb -0.0007 -0.364 -0.130 -0.121 0.4185 0.2422 0.8754 + Bcc 0.0037 1.981 0.707 0.661 -0.5735 0.8178 0.0479 + + Baa -0.0103 -5.507 -1.965 -1.837 -0.5747 -0.3929 0.7178 + 14 H(1) Bbb -0.0041 -2.210 -0.788 -0.737 0.6818 0.2553 0.6856 + Bcc 0.0145 7.716 2.753 2.574 -0.4527 0.8834 0.1212 + + Baa -0.0388 -4.175 -1.490 -1.393 0.9908 0.0820 -0.1075 + 15 I(127) Bbb 0.0044 0.471 0.168 0.157 -0.1329 0.7360 -0.6638 + Bcc 0.0345 3.704 1.322 1.236 0.0247 0.6720 0.7401 + + Baa -0.1869 -25.070 -8.946 -8.362 0.2234 0.4458 0.8668 + 16 Br(79) Bbb -0.0539 -7.226 -2.578 -2.410 0.9704 -0.0178 -0.2409 + Bcc 0.2408 32.296 11.524 10.773 -0.0920 0.8950 -0.4365 + + Baa -2.8449 135.878 48.485 45.324 -0.5148 0.4430 0.7340 + 17 Ni(61) Bbb 0.5635 -26.912 -9.603 -8.977 0.8561 0.2191 0.4681 + Bcc 2.2815 -108.966 -38.882 -36.347 0.0466 0.8693 -0.4920 + + Baa -0.0720 -2.779 -0.991 -0.927 0.9821 -0.0917 0.1647 + 18 N(14) Bbb -0.0518 -1.999 -0.713 -0.667 -0.0880 0.5492 0.8310 + Bcc 0.1239 4.777 1.705 1.594 0.1667 0.8306 -0.5313 + + Baa -0.0173 -2.324 -0.829 -0.775 -0.1242 0.5616 0.8180 + 19 C(13) Bbb -0.0018 -0.235 -0.084 -0.078 0.9005 0.4100 -0.1447 + Bcc 0.0191 2.559 0.913 0.853 -0.4166 0.7187 -0.5567 + + Baa -0.0050 -0.665 -0.237 -0.222 0.9981 0.0495 0.0358 + 20 C(13) Bbb -0.0009 -0.115 -0.041 -0.038 -0.0541 0.4427 0.8950 + Bcc 0.0058 0.780 0.278 0.260 -0.0285 0.8953 -0.4446 + + Baa -0.0098 -1.310 -0.468 -0.437 -0.1221 0.5165 0.8475 + 21 C(13) Bbb 0.0026 0.347 0.124 0.116 0.9811 -0.0666 0.1820 + Bcc 0.0072 0.964 0.344 0.321 0.1504 0.8537 -0.4986 + + Baa -0.0040 -0.543 -0.194 -0.181 0.9102 -0.2820 0.3033 + 22 C(13) Bbb -0.0007 -0.099 -0.035 -0.033 -0.1624 0.4306 0.8878 + Bcc 0.0048 0.643 0.229 0.214 0.3809 0.8574 -0.3462 + + Baa -0.0178 -2.386 -0.851 -0.796 -0.0390 0.5077 0.8607 + 23 C(13) Bbb 0.0011 0.144 0.051 0.048 0.7628 -0.5412 0.3538 + Bcc 0.0167 2.242 0.800 0.748 0.6455 0.6703 -0.3661 + + Baa -0.0141 -1.888 -0.674 -0.630 -0.2534 0.6776 0.6904 + 24 C(13) Bbb -0.0001 -0.019 -0.007 -0.006 0.5046 -0.5163 0.6920 + Bcc 0.0142 1.907 0.680 0.636 0.8253 0.5237 -0.2111 + + Baa -0.0029 -0.387 -0.138 -0.129 -0.3636 0.7168 -0.5949 + 25 C(13) Bbb -0.0026 -0.342 -0.122 -0.114 -0.2204 0.5543 0.8026 + Bcc 0.0054 0.729 0.260 0.243 0.9051 0.4230 -0.0435 + + Baa -0.0067 -0.904 -0.323 -0.302 -0.1708 0.6663 0.7259 + 26 C(13) Bbb 0.0011 0.146 0.052 0.049 -0.0910 0.7229 -0.6850 + Bcc 0.0056 0.758 0.270 0.253 0.9811 0.1830 0.0628 + + Baa -0.0035 -0.476 -0.170 -0.159 -0.1390 -0.5186 0.8437 + 27 C(13) Bbb -0.0028 -0.371 -0.132 -0.124 -0.2039 0.8487 0.4880 + Bcc 0.0063 0.847 0.302 0.282 0.9691 0.1042 0.2237 + + Baa -0.0136 -1.828 -0.652 -0.610 -0.2039 0.6245 0.7539 + 28 C(13) Bbb -0.0025 -0.342 -0.122 -0.114 0.4331 0.7482 -0.5026 + Bcc 0.0162 2.170 0.774 0.724 0.8780 -0.2240 0.4231 + + 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0.8918 + 40 H(1) Bbb -0.0020 -1.053 -0.376 -0.351 0.7080 0.6179 -0.3419 + Bcc 0.0042 2.215 0.790 0.739 0.7052 -0.6441 0.2963 + + Baa -0.0051 -2.735 -0.976 -0.912 -0.1306 0.4725 0.8716 + 41 H(1) Bbb -0.0036 -1.938 -0.691 -0.646 0.7770 0.5948 -0.2060 + Bcc 0.0088 4.672 1.667 1.559 -0.6158 0.6503 -0.4449 + + Baa -0.0067 -3.591 -1.281 -1.198 -0.3540 0.8284 0.4342 + 42 H(1) Bbb -0.0058 -3.119 -1.113 -1.040 0.8532 0.4762 -0.2128 + Bcc 0.0126 6.710 2.394 2.238 0.3830 -0.2951 0.8753 + + Baa -0.0021 -1.112 -0.397 -0.371 -0.3270 0.7013 0.6334 + 43 H(1) Bbb -0.0018 -0.968 -0.346 -0.323 0.6983 0.6309 -0.3380 + Bcc 0.0039 2.080 0.742 0.694 0.6367 -0.3318 0.6961 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Nov 14 12:50:38 2023, MaxMem= 4718592000 cpu: 41.6 elap: 1.5 + (Enter /ssoft/spack/external/gaussian/g16-C.01/avx2/g16/l9999.exe) + Unable to Open any file for archive entry. + 1\1\GINC-JST256\SP\UM06\def2TZVP\C19H19Br1I1N2Ni1(2)\GALLARAT\14-Nov-2 + 023\0\\#p m06/Def2TZVP scrf=(smd,solvent=1,4-Dioxane)\\Cat1_TSOA_CfA_S + PC\\0,2\C,0,0.226025,-1.199781,-0.99096\C,0,0.90659,-0.472939,-1.98809 + 7\C,0,2.257942,-0.694406,-2.200195\C,0,2.968596,-1.672907,-1.482188\C, + 0,2.248169,-2.47187,-0.588012\C,0,0.889059,-2.269669,-0.361212\H,0,0.3 + 79547,0.293085,-2.559998\H,0,2.785251,-0.08675,-2.942078\C,0,4.446304, + -1.841789,-1.667876\H,0,4.787385,-2.830132,-1.328\H,0,4.741661,-1.7222 + 57,-2.721249\H,0,5.002351,-1.084775,-1.086998\H,0,2.761867,-3.277266,- + 0.054314\H,0,0.340645,-2.921081,0.323299\I,0,-2.037543,-1.508522,-1.23 + 7956\Br,0,-1.946028,-0.099408,2.507149\Ni,0,-0.602652,-0.078248,0.5297 + 33\N,0,-0.470662,1.792281,-0.313301\C,0,-1.487198,2.510389,-0.812804\C + ,0,-1.236484,3.709338,-1.493919\C,0,0.066821,4.162311,-1.632043\C,0,1. + 099058,3.438328,-1.045717\C,0,0.790607,2.256396,-0.374024\C,0,1.803856 + ,1.488673,0.388765\C,0,3.158586,1.821489,0.386982\C,0,4.018133,1.11212 + 9,1.217212\C,0,3.498983,0.117259,2.03299\C,0,2.131723,-0.182462,1.9772 + 09\N,0,1.325664,0.487645,1.143077\C,0,-2.880605,2.019969,-0.610393\H,0 + ,-2.075207,4.275871,-1.901568\H,0,0.278964,5.090782,-2.166796\H,0,2.12 + 3397,3.805062,-1.090897\H,0,3.539767,2.620991,-0.246727\H,0,5.084504,1 + .347853,1.237592\H,0,4.139887,-0.439316,2.718728\C,0,1.538455,-1.24399 + 6,2.84008\H,0,-2.976069,1.542219,0.377073\H,0,-3.135418,1.257681,-1.36 + 1965\H,0,-3.596833,2.847581,-0.697515\H,0,1.437159,-2.181022,2.271773\ + H,0,0.527381,-0.953267,3.163553\H,0,2.176065,-1.441619,3.711776\\Versi + on=ES64L-G16RevC.01\State=2-A\HF=-5224.8684969\S2=0.842871\S2-1=0.\S2A + =0.751797\RMSD=5.580e-09\Dipole=3.4225747,1.9475376,-2.0934814\Quadrup + ole=6.5301371,8.5833539,-15.113491,-2.2922469,13.2415634,-10.3374601\P + G=C01 [X(C19H19Br1I1N2Ni1)]\\@ + The archive entry for this job was punched. + + + THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF + RECKONING SHALL READ. -- OMAR KHAYYAM + Job cpu time: 0 days 12 hours 16 minutes 31.8 seconds. + Elapsed time: 0 days 0 hours 20 minutes 37.9 seconds. + File lengths (MBytes): RWF= 960 Int= 0 D2E= 0 Chk= 59 Scr= 1 + Normal termination of Gaussian 16 at Tue Nov 14 12:50:39 2023. diff --git a/python/README.md b/python/README.md index acc3b7e..b3a7e3a 100644 --- a/python/README.md +++ b/python/README.md @@ -15,7 +15,7 @@ Inspired by @aligfellow's [xyzrender](https://github.com/aligfellow/xyzrender). ## Installation PyPI has the wheels for CPython 10 through 14 @ manylinux. See [install-other.md](install-other.md) for other ways to build and install. -``` +```bash pip install vmol[all] # install cclib to parse unsupported file formats and open them with vmol2 pip install vmol # base version @@ -43,10 +43,15 @@ python -m vmol../mol/periodic.in bonds:0 ``` Unsupported quantum-chemical outputs, e.g., Orca: -``` +```bash vmol2 ../mol/CEHZOF_1_SPE.out python -m vmol.vmol2 ../mol/AJALIH_5_SPE.out ``` +or Gaussian: +```bash +vmol2 mol/Cat1_TSOA_CfA_Cf0.log vib:0 # geometry optimization +vmol2 mol/Cat1_TSOA_CfA_Cf0.log # normal modes (default for files containing both) +``` ### Library @@ -144,5 +149,15 @@ out = vmol.capture(mols=mols) ``` File formats which are not supported natively can be read with `cclib` and passed -(see [example](examples/ex_cclib) and [vmol2 source](vmol/vmol2.py)). +(see [example](examples/ex_cclib.py) and [vmol2 source](vmol/vmol2.py)). + +One can also pass normal modes data with +```python +from vmol import vmol +CO2 = {'q': [8, 6, 8], 'r': [(x,0,0) for x in [-1.16, 0, 1.16]], name='CO2'} +sym_stretch = {'freq': [1480], 'ints': [0], 'mass': [16], 'disp': [[(dx,0,0) for dx in [-1, 0, 1]]]} +vmol.run(mols=CO2, vib=sym_stretch) +``` +Press insert to play the animation. +(See [example](examples/ex3.py) and [vmol2 source](vmol/vmol2.py) for more details). diff --git a/python/examples/ex3.py b/python/examples/ex3.py new file mode 100755 index 0000000..b886d5a --- /dev/null +++ b/python/examples/ex3.py @@ -0,0 +1,10 @@ +#!/usr/bin/env python3 + +from vmol import vmol + +CO2 = {'q': [8, 6, 8], 'r': [(x,0,0) for x in [-1.16, 0, 1.16]]} +sym_stretch = {'freq': 1480, 'ints': 0, 'mass': 16, 'disp': [(dx,0,0) for dx in [-1, 0, 1]]} +asym_stretch = {'freq': 2565, 'ints': 750, 'mass': 13, 'disp': [(dx,0,0) for dx in [-0.37, 0.85, -0.37]]} +vib = {key: ((sym_stretch[key], asym_stretch[key])) for key in sym_stretch} +CO2['name'] = 'press Insert to see the animation' +vmol.run(mols=CO2, vib=vib) diff --git a/python/ruff.toml b/python/ruff.toml index 0abd357..6bb3f0f 100644 --- a/python/ruff.toml +++ b/python/ruff.toml @@ -29,6 +29,8 @@ ignore = [ "E221", # multiple-spaces-before-operator "E222", # multiple-spaces-after-operator "E225", # missing-whitespace-around-operator + "E226", # missing-whitespace-around-arithmetic-operator + "E231", # missing-whitespace "E241", # multiple-spaces-after-comma "E501", # line-too-long "D203", # incorrect-blank-line-before-class diff --git a/python/vmol/main.py b/python/vmol/main.py index f8332a2..3f1ea56 100644 --- a/python/vmol/main.py +++ b/python/vmol/main.py @@ -5,6 +5,7 @@ from ctypes import c_int, c_double, c_char_p import functools from warnings import warn +from pprint import pformat __all__ = ["Vmol"] @@ -29,10 +30,36 @@ class mol_t(ctypes.Structure): # noqa: N801 """ _fields_ = ( - ("r", c_double_p), - ("q", c_int_p), + ("r", c_double_p), + ("q", c_int_p), ("name", c_char_p), - ("n", c_int), + ("n", c_int), + ) + + +class vibr_t(ctypes.Structure): # noqa: N801 + """C structure for the input molecule data, containing the number of atoms, charge array, coordinate array, and name. + + Declared in src/v/v.h as + ``` + typedef struct { + double * freq; + double * ints; + double * disp; + double * mass; + double * r0; + int n; + } vibr_t; + ``` + """ + + _fields_ = ( + ("freq", c_double_p), + ("ints", c_double_p), + ("disp", c_double_p), + ("mass", c_double_p), + ("r0", c_double_p), + ("n", c_int), ) @@ -47,12 +74,12 @@ def mol2struct(get_element, mol): 1) Dictionary with the following keys: - 'q': a 1D array-like of integers or strings representing the atomic numbers or element symbols, - - 'r': a 2D array-like of floats with shape (n, 3) representing the atomic coordinates, + - 'r': a 2D array-like of floats with shape (len(q), 3) representing the atomic coordinates, - 'name' (optional): a string representing the name of the molecule. 2) ase.atoms.Atoms-like object with the following attributes: - `numbers`: a 1D array of integers representing the atomic numbers, - - `positions`: a 2D array of floats with shape (n, 3) representing the atomic coordinates. + - `positions`: a 2D array of floats with shape (len(q), 3) representing the atomic coordinates. Args: get_element (callable): A function that takes a byte string representing an element symbol @@ -63,7 +90,7 @@ def mol2struct(get_element, mol): mol_t: An instance of `mol_t` with the fields set according to the input molecule. Raises: - TypeError: If mol is not a dictionary. + TypeError: If mol is neither a dictionary nor an ase.atoms.Atoms-like. ValueError: If the required keys are missing or their values have wrong shapes. """ import numpy as np # noqa: PLC0415 @@ -232,19 +259,19 @@ def errcheck(result, _func, args): self.f.main_raw = self._declare('main', argtypes=ARGS_T, restype=c_int) self.f.main_out_raw = self._declare('main_wrap_out', argtypes=[*ARGS_T, c_int_p], restype=c_char_p, errcheck=errcheck) - self.f.main_in_out_raw = self._declare('main_wrap_in_out', argtypes=[*ARGS_T, *INP_MOLS_T, c_int_p], + self.f.main_in_out_raw = self._declare('main_wrap_in_out', argtypes=[*ARGS_T, *INP_MOLS_T, vibr_t, c_int_p], restype=c_char_p, errcheck=errcheck) - self.f.main_in_raw = self._declare('main_wrap_in', argtypes=[*ARGS_T, *INP_MOLS_T], restype=c_int) + self.f.main_in_raw = self._declare('main_wrap_in', argtypes=[*ARGS_T, *INP_MOLS_T, vibr_t], restype=c_int) self.f.main = self._convert_in(self.f.main_raw) self.f.main_out = self._convert_in(self.f.main_out_raw, last_arg_ret_code=True) - self.f.main_in_out = self._convert_in(self.f.main_in_out_raw, add_molecules=True, last_arg_ret_code=True) - self.f.main_in = self._convert_in(self.f.main_in_raw, add_molecules=True) + self.f.main_in_out = self._convert_in(self.f.main_in_out_raw, add_molecules=True, convert_vib=True, last_arg_ret_code=True) + self.f.main_in = self._convert_in(self.f.main_in_raw, add_molecules=True, convert_vib=True) - def _convert_in(self, func, add_molecules=False, last_arg_ret_code=False): + def _convert_in(self, func, add_molecules=False, convert_vib=False, last_arg_ret_code=False): """Decorate a function to convert Python arguments to the expected C types. - The function is expected to take an integer and a pointer to an array of C strings as its first two arguments, + The function is expected to take an integer and a pointer to an array of C strings as its first 2 arguments, which represent the argument count and argument values, respectively, i.e., ``` void func(int argc, char ** argv, ...) @@ -256,12 +283,18 @@ def wrapped_func(argv: list[str], ...) ``` If `add_molecules` is True, the function is also expected to take an integer - and a pointer to an array of `mol_t` structures as additional arguments after the first two, - which represent the number of molecules and the molecule data, respectively, i.e., + and a pointer to an array of `mol_t` structures as additional arguments after the first 2, + which represent the number of molecules and the molecule data, respectively. + The decorator will convert a molecule or a list of molecules passed as the 3rd argument to the wrapped function: ``` void func(int argc, char ** argv, int nmol, mol_t * mols, ...) -> def wrapped_func(argv: list[str], mols: object or list[object], ...) ``` - The decorator will convert a molecule or a list of molecules passed as the last argument to the wrapped function. + + If `convert_vib` is also True, the function is expected to take a `vibr_t` argument after the first 4. + The decorator will convert a dictionary passed as the 5th argument to the wrapped function: + ``` + void func(int argc, char ** argv, int nmol, mol_t * mols, vibr_t vib, ...) -> def wrapped_func(argv: list[str], mols: object or list[object], vib: dict, ...) + ``` If `last_arg_ret_code` is True, the decorator also passes a pointer to an integer as the last argument to the original function to store the return code, i.e., @@ -273,6 +306,7 @@ def wrapped_func(argv: list[str], ...) Args: func (callable): The function to wrap. add_molecules (bool, optional): Whether the function also takes molecule data as additional arguments after the first two. + convert_vib (bool, optional): Whether the function also takes normal modes data as additional argument after the first four. last_arg_ret_code (bool, optional): If the last argument is `int *` to store the return value in. Returns: @@ -296,13 +330,22 @@ def begin_differently(x, y): raise TypeError(msg) if begin_differently(func.argtypes, ARGS_T): - msg = f"function must have a signature that starts with {ARGS_T} to convert the input list of strings" + msg = f"function must have a signature that starts with\n{pformat(ARGS_T)}\nto convert the input list of strings, but got\n{pformat(func.argtypes)}" raise ValueError(msg) if add_molecules and begin_differently(func.argtypes[len(ARGS_T):], INP_MOLS_T): - msg = f"function must have a signature that starts with {ARGS_T + INP_MOLS_T} to convert the input list of strings and molecule data" + msg = f"function must have a signature that starts with\n{pformat(ARGS_T + INP_MOLS_T)}\nto convert the input list of strings and molecule data, but got\n{pformat(func.argtypes)}" raise ValueError(msg) + if convert_vib: + if add_molecules: + if func.argtypes[len(ARGS_T)+len(INP_MOLS_T)] != vibr_t: + msg = f"function must have a signature that starts with\n{pformat(ARGS_T + INP_MOLS_T + (vibr_t,))}\nto convert the input list of strings, molecule data, and normal modes data, but got\n{pformat(func.argtypes)}" + raise ValueError(msg) + else: + msg = f"{convert_vib=} is incompatible with {add_molecules=}" + raise ValueError(msg) + if last_arg_ret_code and func.argtypes[-1] != c_int_p: msg = f"return code argument must be a pointer to an integer ({c_int_p}), but got {func.argtypes[-1]}" raise ValueError(msg) @@ -314,8 +357,10 @@ def myinner(*args): argc, argv, _argv = make_array(args[0], c_char_p, convert_func=lambda x: x.encode('utf-8')) args.pop(0) if add_molecules: - nmol, mols, _mols = make_array(args[0], mol_t, convert_func=lambda x: mol2struct(self.f.get_element, x)) + nmol, mols, keep_mols = make_array(args[0], mol_t, convert_func=lambda x: mol2struct(self.f.get_element, x)) args.pop(0) + if convert_vib: + args[0] = vib2struct(keep_mols[-1].n, args[0]) args = [nmol, mols, *args] args = [argc, argv, *args] if last_arg_ret_code: @@ -325,10 +370,97 @@ def myinner(*args): return myinner +def check_shape(x, name, shape): + if x.shape != shape: + msg = f"{name} must be a {len(shape)}D array with shape {shape}, but has shape {x.shape}" + raise ValueError(msg) + + +def check_dims(x, name, ndim): + if x.ndim !=ndim: + msg = f"{name} must be a {ndim}D array, but has shape {x.shape}" + raise ValueError(msg) + + +def vib2struct(nat, vib=None): + """Convert a normal modes dictionary to the expected C structure for input. + + The dictionary has to have the following keys: + - 'freq': a 1D array-like of floats representing the harmonic frequencies (wave numbers) in cm-1, + - 'disp': a 3D array-like of floats with shape (len(freq), nat, 3) representing the atom displacements, + which will be renormalized to 1. + Optional keys: + - 'mass': a 1D array-like of floats with shape (len(freq),) for requced massed in amu, + - 'ints': a 1D array-like of floats with shape (len(freq),) for intensities in km/mole. + + Args: + nat (int): Number of atoms in a molecule. + vib (dict, optional): The dictionary to convert. + + Returns: + vibr_t: An instance of `vibr_t` with the fields set. If missing, the optional fields are set to 0, + and the `r0` is set to NULL. If the input dictionary is None, everything is set to 0/NULL. + + Raises: + TypeError: If mol is neither a dictionary nor None. + """ + if vib is None: + return vibr_t(n=c_int(0), disp=None, freq=None, ints=None, mass=None, r0=None) + + if not isinstance(vib, dict): + msg = f"vib must be None or a dictionary, but got {type(vib)}" + raise TypeError(msg) + + import numpy as np # noqa: PLC0415 + + def check_array(key, required=True, shape=None, ndim=None, dtype=c_double): + if not required and shape is None: + msg = "shape should be known for non-required members" + raise RuntimeError(msg) + x = vib.get(key, None) + if x is None: + if required: + msg = f"vib must contain '{key}'" + raise ValueError(msg) + x = np.zeros(shape, dtype=dtype) + msg = f"vib does not contain '{key}'" + warn(msg, RuntimeWarning, stacklevel=3) + else: + try: + x = np.require(x, dtype=dtype, requirements=['C_CONTIGUOUS', 'OWNDATA']) + except ValueError as e: + msg = f"cannot convert '{key}' to an array of {dtype}: {e}" + raise ValueError(msg) from None + if shape is not None: + check_shape(x, key, shape) + if ndim is not None: + check_dims(x, key, ndim) + return x + + vdict = {'freq': check_array('freq', ndim=1)} + nvib = len(vdict['freq']) + + vdict['disp'] = check_array('disp', shape=(nvib, nat, 3)) + disp_norm = np.linalg.norm(vdict['disp'].reshape(nvib, -1), axis=1) + vdict['disp'] /= disp_norm[:,None,None] + vdict['disp'] = vdict['disp'].flatten() + + for key in ['mass', 'ints']: + vdict[key] = check_array(key, shape=(nvib,), required=None) + + nvib = c_int(nvib) + for key, val in vdict.items(): + vdict[key] = val.ctypes.data_as(c_double_p) + + v = vibr_t(n=nvib, disp=vdict['disp'], freq=vdict['freq'], ints=vdict['ints'], mass=vdict['mass'], r0=None) + v._keepalive = (nvib, vdict['disp'], vdict['freq'], vdict['ints'], vdict['mass']) # keep strong references + return v + + class Vmol(VmolFunctions): """Run the viewer with specified command-line arguments and/or molecule data and capture the output.""" - def run(self, *, args=None, mols=None, with_arg0=False): + def run(self, *, args=None, mols=None, vib=None, with_arg0=False): """Run the viewer with the given command-line arguments. If `args` is provided, it will be passed as command-line arguments to the main function. @@ -342,6 +474,8 @@ def run(self, *, args=None, mols=None, with_arg0=False): args (list of str, optional): The command-line arguments to pass to the main function. mols (object or list[object], optional): An object or a list thereof representing the molecule(s). See `mol2struct()` for the expected format. + vib (dict, optional): A dictionary representing the normal modes. Used only with mols!=None. + See `vib2struct()` for the expected format. with_arg0 (bool, optional): Whether the first argument in `args` is the program name (e.g., `sys.argv[0]`). If False or if `args` is None or empty, the program name is automatically added as the first argument. Otherwise, `args` is used as is. Defaults to False. @@ -351,9 +485,9 @@ def run(self, *, args=None, mols=None, with_arg0=False): """ self._check_so() args = (args if with_arg0 else [self.so, *args]) if args else [self.so] - return self.f.main_in(args, mols) if mols else self.f.main(args) + return self.f.main_in(args, mols, vib) if mols else self.f.main(args) - def capture(self, *, mols=None, args=None, return_code=False): + def capture(self, *, mols=None, args=None, vib=None, return_code=False): """Run the viewer with the given structure and/or command-line arguments and capture the output. If `args` is provided, it will be passed as command-line arguments to the main function. @@ -366,6 +500,8 @@ def capture(self, *, mols=None, args=None, return_code=False): Args: mols (object or list[object], optional): An object or a list thereof representing the molecule(s). See `mol2struct()` for the expected format. + vib (dict, optional): A dictionary representing the normal modes. Used only with mols!=None. + See `vib2struct()` for the expected format. args (list of str, optional): Command-line arguments to pass to the main function (without the program name). return_code (bool, optional): Whether to return the return code along with the output. Defaults to False. @@ -377,5 +513,5 @@ def capture(self, *, mols=None, args=None, return_code=False): """ self._check_so() args = [self.so, *args] if args else [self.so] - ret, out = self.f.main_in_out(args, mols) if mols else self.f.main_out(args) + ret, out = self.f.main_in_out(args, mols, vib) if mols else self.f.main_out(args) return (ret, out) if return_code else out diff --git a/python/vmol/vmol2.py b/python/vmol/vmol2.py index 5023935..443280a 100755 --- a/python/vmol/vmol2.py +++ b/python/vmol/vmol2.py @@ -20,8 +20,10 @@ def read_mols_from_cclib(path): path (str): Path to the file to read. Returns: - list[dict]: Dictionaries containing atomic numbers ('q'), coordinates ('r'), - and a name for each molecule, i.e. suitable argument for vmol.run(). + tuple containing: + list[dict]: Dictionaries containing atomic numbers ('q'), coordinates ('r'), + and a name for each molecule, i.e. suitable argument for vmol.run(). + dict or None: Dictionary containing vibrational frequencies ('freq') and modes ('disp'). Raises: FileNotFoundError: If the specified file is not found. @@ -47,7 +49,12 @@ def read_mols_from_cclib(path): msg = f"No coordinates found in {path}." raise RuntimeError(msg) - return [{'q': data.atomnos, 'r': r, 'name': str(parser)} for r in data.atomcoords] + cclib2vmol = {"vibdisps":"disp", "vibfreqs":"freq", "vibrmasses":"mass", "vibirs":"ints"} + vib = {key2: getattr(data, key1, None) for key1, key2 in cclib2vmol.items()} + if vib["disp"] is None or vib["freq"] is None: + vib = None + + return [{'q': data.atomnos, 'r': r, 'name': str(parser)} for r in data.atomcoords], vib def main(): @@ -74,21 +81,29 @@ def main(): to_pop = [] mols = [] + vib = None for i, arg in enumerate(sys.argv[1:], start=1): if ':' in arg: continue to_pop.append(i) try: - mols.extend(read_mols_from_cclib(arg)) + m, v = read_mols_from_cclib(arg) except (FileNotFoundError, RuntimeError) as e: + m, v = [], None warnings.warn(str(e), RuntimeWarning, stacklevel=2) + if len(mols)==0 and v is not None: + mols, vib = m, v + break + mols.extend(m) + if not mols: msg = "No valid molecular data found in any provided files." raise RuntimeError(msg) for i in reversed(to_pop): sys.argv.pop(i) - return vmol.run(mols=mols, args=sys.argv, with_arg0=True) + + return vmol.run(mols=mols, vib=vib, args=sys.argv, with_arg0=True) if __name__ == "__main__": diff --git a/src/api.c b/src/api.c index 563585d..714a67a 100644 --- a/src/api.c +++ b/src/api.c @@ -4,8 +4,9 @@ #define PRINTBUFLEN (1024*128) struct { - mol * inp_mols; char * out_str; + mol * inp_mols; + vibr_t inp_vib; int n_inp_mols; } globals; @@ -19,9 +20,10 @@ char * main_wrap_out(int argc, char * argv[], int * ret) { return globals.out_str; } -int main_wrap_in(int argc, char * argv[], int n_inp_mols, mol * inp_mols) { +int main_wrap_in(int argc, char * argv[], int n_inp_mols, mol * inp_mols, vibr_t inp_vib) { globals.inp_mols = inp_mols; globals.n_inp_mols = n_inp_mols; + globals.inp_vib = inp_vib; int ret = main(argc, argv); globals.inp_mols = NULL; globals.n_inp_mols = 0; @@ -30,13 +32,14 @@ int main_wrap_in(int argc, char * argv[], int n_inp_mols, mol * inp_mols) { char * main_wrap_in_out(int argc, char * argv[], int n_inp_mols, mol * inp_mols, + vibr_t inp_vib, int * ret){ globals.out_str = calloc(PRINTBUFLEN, 1); if(!globals.out_str){ *ret = -1; return NULL; } - *ret = main_wrap_in(argc, argv, n_inp_mols, inp_mols); + *ret = main_wrap_in(argc, argv, n_inp_mols, inp_mols, inp_vib); return globals.out_str; } @@ -93,7 +96,7 @@ object * READ_FILES(allpars * ap){ ret = read_files(ap); } else{ - ret = acs_from_var(globals.n_inp_mols, globals.inp_mols, ap); + ret = acs_from_var(globals.n_inp_mols, globals.inp_mols, globals.inp_vib, ap); } FREE0(ap->ip.input_files); return ret; diff --git a/src/v/load.c b/src/v/load.c index 3fb4096..2246d2c 100644 --- a/src/v/load.c +++ b/src/v/load.c @@ -170,36 +170,58 @@ object * read_files(allpars * ap){ return ent; } -object * acs_from_var(int n, mol * m, allpars * ap){ +object * acs_from_var(int n, mol * m, vibr_t vib, allpars * ap){ drawpars * dp = &ap->dp; initpars * ip = &ap->ip; for(int i=0; iinput_files_n; i++){ PRINT_WARN("ignoring file '%s'\n", ip->input_files[i]); } - if(dp->task==VIBRO){ - PRINT_WARN("cannot read vibrations from input variable\n"); + if(dp->task==UNKNOWN){ + dp->task = vib.n ? VIBRO : AT3COORDS; + } + else if(!vib.n && dp->task==VIBRO){ + PRINT_WARN("the input does not contain vibrations\n"); + dp->task = AT3COORDS; } - dp->task = AT3COORDS; - object * acs = malloc(sizeof(object)); - acs->Nmem = acs->n = n; - acs->m = malloc(acs->Nmem*sizeof(atcoord *)); - acs->vib = NULL; + object * ent = malloc(sizeof(object)); - for(int i=0; im[i] = atcoord_fill(m+i, dp->rend.bonds, dp->geom); - } + if(dp->task == AT3COORDS){ + ent->Nmem = ent->n = n; + ent->m = malloc(ent->Nmem*sizeof(atcoord *)); + ent->vib = NULL; + + for(int i=0; im[i] = atcoord_fill(m+i, dp->rend.bonds, dp->geom); + } - fill_nf(acs, 0); - dp->rend.scale = acs_scale(acs); - newmol_prep(acs, dp); + fill_nf(ent, 0); + dp->rend.scale = acs_scale(ent); + newmol_prep(ent, dp); - int natmax = 0; - for(int i=0; ianal.intcoord); + } + else{ + ent->Nmem = ent->n = 1; + ent->m = malloc(ent->Nmem*sizeof(atcoord *)); + ent->m[0] = atcoord_fill(m+n-1, dp->rend.bonds, dp->geom); + int nat = ent->m[0]->n; + ent->vib = make_vibr_t(vib.n, nat); + veccp(nat*3, ent->vib->r0, ent->m[0]->r); + veccp(vib.n*nat*3, ent->vib->disp, vib.disp); + veccp(vib.n, ent->vib->freq, vib.freq); + veccp(vib.n, ent->vib->ints, vib.ints); + veccp(vib.n, ent->vib->mass, vib.mass); + dp->rend.scale = ac3_scale(ent->m[0]); + dp->N = ent->vib->n; + dp->anal.intcoord[0] = 0; + dp->read.fname = ent->m[0]->fname; } - intcoord_check(natmax, dp->anal.intcoord); - return acs; + return ent; } diff --git a/src/v/mode_read.c b/src/v/mode_read.c index 4cf2f11..6723b93 100644 --- a/src/v/mode_read.c +++ b/src/v/mode_read.c @@ -1,66 +1,53 @@ #include "v.h" -static inline vibr_t * make_vibr_t(int n_modes, int n_atoms){ +#define DISPL_COLUMNS 6 +#define SUMMARY_COLUMNS 5 +#define DISPL_LINES_SKIP 5 +#define SUMMARY_LINES_SKIP 4 + +vibr_t * make_vibr_t(int n_modes, int n_atoms){ size_t freq_size = sizeof(double) * n_modes; + size_t ints_size = sizeof(double) * n_modes; + size_t mass_size = sizeof(double) * n_modes; size_t r0_size = sizeof(double) * n_atoms*3; size_t disp_size = sizeof(double) * n_modes*n_atoms*3; - size_t size = sizeof(vibr_t) + freq_size + r0_size + disp_size; + size_t size = sizeof(vibr_t) + freq_size + r0_size + disp_size + ints_size + mass_size; vibr_t * v = malloc(size); v->n = n_modes; v->freq = (double *) (v + 1); v->disp = (double *) MEM_END(v,freq); v->r0 = (double *) MEM_END(v,disp); + v->ints = (double *) MEM_END(v,r0); + v->mass = (double *) MEM_END(v,ints); return v; } -static int readb(FILE * f, int i, int Nmax, int N, int na, vibr_t * m){ +static int readb(FILE * f, int i, int Nmax, int N, int na, vibr_t * vib){ double d; char s[STRLEN]; int t,k,j; - for (j=0; j<3; j++){ + for (j=0; jfreq[i*Nmax+j] = d; - } - - if (!fgets(s, sizeof(s), f)) { - return -1; - } - if (!fgets(s, sizeof(s), f)) { - return -1; - } - for (k=0; kdisp[3*na*(i*Nmax+j)+k] = d; + vib->disp[3*na*(i*Nmax+j)+k] = d; } } #if 0 for (j=0; jd[3*na*(i*Nmax+j)+k]); + printf("%lf\t", vib->d[3*na*(i*Nmax+j)+k]); } printf("\n"); } @@ -68,27 +55,56 @@ static int readb(FILE * f, int i, int Nmax, int N, int na, vibr_t * m){ return 0; } +int summary_read(FILE * f, vibr_t * vib){ + char s[STRLEN]; + for(int i=0; in; i++){ + fgets(s, sizeof(s), f); + for(int j=0; jfreq[i]); + if(strchr(ts, 'i')){ + vib->freq[i] *= -1; + } + } + else if(j==3){ + TS_TO_DOUBLE(vib->mass[i]); + } + else if(j==4){ + TS_TO_DOUBLE(vib->ints[i]); + } +#undef TS_TO_DOUBLE + } + } + for (int i=0; ifreq[dp->n]; char i = fq > 0.0 ? ' ' : 'i'; snprintf(text, sizeof(text), - "%*d / %d %.1lf%c r = %.1lf rl = %.1lf", - 1+(int)(log10(ms->n)), dp->n+1, ms->n, fabs(fq), i, dp->rend.r, dp->bond.rl); + "%*d / %d freq = %.1lf%c cm-1 int = %.1lf km/mole mass = %.1lf amu | r = %.1lf rl = %.1lf", + 1+(int)(log10(ms->n)), dp->n+1, ms->n, fabs(fq), i, ms->ints[dp->n], ms->mass[dp->n], dp->rend.r, dp->bond.rl); textincorner(text, dp->read.fname); if(dp->ui.input==1){ char text3[STRLEN]; diff --git a/src/v/v.h b/src/v/v.h index 6c33107..f649ae8 100644 --- a/src/v/v.h +++ b/src/v/v.h @@ -38,10 +38,12 @@ typedef struct { } atcoord; typedef struct { - int n; // number of modes - double * freq; // frequencies - double * disp; // displacements - double * r0; // atom configuration at the central point + double * freq; // frequencies (cm-1) + double * ints; // intensities + double * disp; // displacements + double * mass; // masses + double * r0; // atom configuration at the central point + int n; // number of modes } vibr_t; typedef struct { @@ -52,13 +54,14 @@ typedef struct { // load.c -object * acs_from_var(int n, mol * m, allpars * ap); +object * acs_from_var(int n, mol * m, vibr_t vib, allpars * ap); void acs_readmore (readpars read, int b, geompars geom, object * acs); object * read_files(allpars * ap); // scale.c double ac3_scale(atcoord * ac); double acs_scale(object * acs); // mode_read.c +vibr_t * make_vibr_t(int n_modes, int n_atoms); vibr_t * mode_read(FILE * f, int na); // ac3_read*.c int read_cart_atom(FILE * f, int n, mol * m);