From 94741beb95433eec13e9e284db17a3ff61b6a42d Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Tue, 31 Oct 2023 20:18:14 -0400 Subject: [PATCH 01/29] add psi4/inp format (#564) Signed-off-by: Jinzhe Zeng Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- dpdata/plugins/psi4.py | 51 +++++++++++++++++++++++++++++++++++++ dpdata/psi4/input.py | 57 ++++++++++++++++++++++++++++++++++++++++++ tests/comp_sys.py | 3 +++ tests/test_psi4.py | 35 +++++++++++++++++++++++++- 4 files changed, 145 insertions(+), 1 deletion(-) create mode 100644 dpdata/psi4/input.py diff --git a/dpdata/plugins/psi4.py b/dpdata/plugins/psi4.py index 932d118c5..68919b130 100644 --- a/dpdata/plugins/psi4.py +++ b/dpdata/plugins/psi4.py @@ -1,6 +1,7 @@ import numpy as np from dpdata.format import Format +from dpdata.psi4.input import write_psi4_input from dpdata.psi4.output import read_psi4_output from dpdata.unit import EnergyConversion, ForceConversion, LengthConversion @@ -50,3 +51,53 @@ def from_labeled_system(self, file_name: str, **kwargs) -> dict: "orig": np.zeros(3), "nopbc": True, } + + +@Format.register("psi4/inp") +class PSI4InputFormat(Format): + """Psi4 input file.""" + + def to_system( + self, + data: dict, + file_name: str, + method: str, + basis: str, + charge: int = 0, + multiplicity: int = 1, + frame_idx=0, + **kwargs, + ): + """Write PSI4 input. + + Parameters + ---------- + data : dict + system data + file_name : str + file name + method : str + computational method + basis : str + basis set; see https://psicode.org/psi4manual/master/basissets_tables.html + charge : int, default=0 + charge of system + multiplicity : int, default=1 + multiplicity of system + frame_idx : int, default=0 + The index of the frame to dump + **kwargs + keyword arguments + """ + types = np.array(data["atom_names"])[data["atom_types"]] + with open(file_name, "w") as fout: + fout.write( + write_psi4_input( + types=types, + coords=data["coords"][frame_idx], + method=method, + basis=basis, + charge=charge, + multiplicity=multiplicity, + ) + ) diff --git a/dpdata/psi4/input.py b/dpdata/psi4/input.py new file mode 100644 index 000000000..ad0532817 --- /dev/null +++ b/dpdata/psi4/input.py @@ -0,0 +1,57 @@ +import numpy as np + +# Angston is used in Psi4 by default +template = """molecule {{ +{atoms:s} +{charge:d} {multiplicity:d} +}} +set basis {basis:s} +set gradient_write on +G, wfn = gradient("WB97M-D3BJ", return_wfn=True) +wfn.energy() +wfn.gradient().print_out() +""" + + +def write_psi4_input( + types: np.ndarray, + coords: np.ndarray, + method: str, + basis: str, + charge: int = 0, + multiplicity: int = 1, +) -> str: + """Write Psi4 input file. + + Parameters + ---------- + types : np.ndarray + atomic symbols + coords : np.ndarray + atomic coordinates + method : str + computational method + basis : str + basis set; see https://psicode.org/psi4manual/master/basissets_tables.html + charge : int, default=0 + charge of system + multiplicity : int, default=1 + multiplicity of system + + Returns + ------- + str + content of Psi4 input file + """ + return template.format( + atoms="\n".join( + [ + "{:s} {:16.9f} {:16.9f} {:16.9f}".format(*ii) + for ii in zip(types, *coords.T) + ] + ), + charge=charge, + multiplicity=multiplicity, + method=method, + basis=basis, + ) diff --git a/tests/comp_sys.py b/tests/comp_sys.py index 426df412e..cfa92c497 100644 --- a/tests/comp_sys.py +++ b/tests/comp_sys.py @@ -47,6 +47,9 @@ def test_cell(self): def test_coord(self): self.assertEqual(self.system_1.get_nframes(), self.system_2.get_nframes()) # think about direct coord + if self.system_1.nopbc: + # nopbc doesn't need to test cells + return tmp_cell = self.system_1.data["cells"] tmp_cell = np.reshape(tmp_cell, [-1, 3]) tmp_cell_norm = np.reshape(np.linalg.norm(tmp_cell, axis=1), [-1, 1, 3]) diff --git a/tests/test_psi4.py b/tests/test_psi4.py index 618e05174..b9c2124e4 100644 --- a/tests/test_psi4.py +++ b/tests/test_psi4.py @@ -1,3 +1,5 @@ +import tempfile +import textwrap import unittest import numpy as np @@ -5,7 +7,7 @@ from context import dpdata -class TestDeepmdLoadDumpHDF5(unittest.TestCase, CompLabeledSys, IsNoPBC): +class TestPsi4Output(unittest.TestCase, CompLabeledSys, IsNoPBC): def setUp(self): length_convert = dpdata.unit.LengthConversion("bohr", "angstrom").value() energy_convert = dpdata.unit.EnergyConversion("hartree", "eV").value() @@ -60,3 +62,34 @@ def setUp(self): self.e_places = 6 self.f_places = 6 self.v_places = 6 + + +class TestPsi4Input(unittest.TestCase): + def test_psi4_input(self): + system = dpdata.LabeledSystem("psi4/psi4.out", fmt="psi4/out") + with tempfile.NamedTemporaryFile("r") as f: + system.to_psi4_inp(f.name, method="WB97M-D3BJ", basis="def2-TZVPPD") + content = f.read() + self.assertEqual( + content, + textwrap.dedent( + """\ + molecule { + C 0.692724290 -0.280972290 0.149966626 + C -0.690715864 0.280527594 -0.157432416 + H 1.241584247 -0.707702380 -0.706342645 + H 0.492994289 -1.086482665 0.876517411 + H 1.330104482 0.478557878 0.633157279 + H -1.459385451 -0.498843014 -0.292862623 + H -0.623545813 0.873377524 -1.085142510 + H -1.005665735 0.946387574 0.663566976 + 0 1 + } + set basis def2-TZVPPD + set gradient_write on + G, wfn = gradient("WB97M-D3BJ", return_wfn=True) + wfn.energy() + wfn.gradient().print_out() + """ + ), + ) From f2d09a588735c548b90c7ad93635e7daeed00519 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Wed, 1 Nov 2023 00:18:34 -0400 Subject: [PATCH 02/29] move to ruff formatter (#565) See https://astral.sh/blog/the-ruff-formatter. --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- .pre-commit-config.yaml | 7 +++---- docs/make_format.py | 9 +++++---- dpdata/lammps/dump.py | 4 ++-- pyproject.toml | 4 +++- 4 files changed, 13 insertions(+), 11 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 23f19ed8c..2e2620706 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -17,16 +17,15 @@ repos: - id: check-symlinks - id: check-toml # Python -- repo: https://github.com/psf/black - rev: 23.10.1 - hooks: - - id: black-jupyter - repo: https://github.com/astral-sh/ruff-pre-commit # Ruff version. rev: v0.1.3 hooks: - id: ruff args: ["--fix"] + types_or: [python, pyi, jupyter] + - id: ruff-format + types_or: [python, pyi, jupyter] # numpydoc - repo: https://github.com/Carreau/velin rev: 0.0.12 diff --git a/docs/make_format.py b/docs/make_format.py index 62dd08793..4e78ce53a 100644 --- a/docs/make_format.py +++ b/docs/make_format.py @@ -224,8 +224,9 @@ def generate_sub_format_pages(formats: dict): buff.append(""" :noindex:""") buff.append("") if docstring is None or method not in format.__dict__: - docstring = """ Convert this format to :class:`%s`.""" % ( - method_classes[method] + docstring = ( + """ Convert this format to :class:`%s`.""" + % (method_classes[method]) ) doc_obj = SphinxDocString(docstring) if len(doc_obj["Parameters"]) > 0: @@ -293,8 +294,8 @@ def generate_sub_format_pages(formats: dict): and "to_system" in format.__dict__ ) ): - docstring = "Convert :class:`%s` to this format." % ( - method_classes[method] + docstring = ( + "Convert :class:`%s` to this format." % (method_classes[method]) ) doc_obj = SphinxDocString(docstring) if len(doc_obj["Parameters"]) > 0: diff --git a/dpdata/lammps/dump.py b/dpdata/lammps/dump.py index 017f75a34..906fed9ee 100644 --- a/dpdata/lammps/dump.py +++ b/dpdata/lammps/dump.py @@ -121,8 +121,8 @@ def safe_get_posi(lines, cell, orig=np.zeros(3), unwrap=False): category=UnwrapWarning, ) return ( - posis % 1 - ) @ cell # Convert scaled coordinates back to Cartesien coordinates with wraping at periodic boundary conditions + (posis % 1) @ cell + ) # Convert scaled coordinates back to Cartesien coordinates with wraping at periodic boundary conditions def get_dumpbox(lines): diff --git a/pyproject.toml b/pyproject.toml index bca3e2d34..327584490 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -72,7 +72,6 @@ write_to = "dpdata/_version.py" profile = "black" [tool.ruff] -target-version = "py37" select = [ "E", # errors "F", # pyflakes @@ -101,3 +100,6 @@ ignore = [ "D404", # TODO: first word of the docstring should not be This ] ignore-init-module-imports = true + +[tool.ruff.pydocstyle] +convention = "numpy" From f608def67bcc1af60cc2d26bed510d5c09438685 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Thu, 2 Nov 2023 22:59:13 -0400 Subject: [PATCH 03/29] exclude docs and tests from sdist (#570) Per https://pypi.org/project/dpdata/0.2.17/#files, these files are too large. --- MANIFEST.in | 3 +++ 1 file changed, 3 insertions(+) create mode 100644 MANIFEST.in diff --git a/MANIFEST.in b/MANIFEST.in new file mode 100644 index 000000000..87f9a8cce --- /dev/null +++ b/MANIFEST.in @@ -0,0 +1,3 @@ +prune docs +prune tests +prune plugin_example From d4b28ba90c2b12e27d072b20d4e6a5b2fde0606a Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 3 Nov 2023 01:25:47 -0400 Subject: [PATCH 04/29] add error message when Gaussian input orientation is missing (#568) Fix #512. --------- Signed-off-by: Jinzhe Zeng Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- dpdata/gaussian/log.py | 27 ++ tests/gaussian/no_input_orient.gaussianlog | 331 +++++++++++++++++++++ tests/test_gaussian_log.py | 10 + 3 files changed, 368 insertions(+) create mode 100644 tests/gaussian/no_input_orient.gaussianlog diff --git a/dpdata/gaussian/log.py b/dpdata/gaussian/log.py index 73ae693d1..66881dc1a 100644 --- a/dpdata/gaussian/log.py +++ b/dpdata/gaussian/log.py @@ -11,6 +11,25 @@ def to_system_data(file_name, md=False): + """Read Gaussian log file. + + Parameters + ---------- + file_name : str + file name + md : bool, default False + whether to read multiple frames + + Returns + ------- + data : dict + system data + + Raises + ------ + RuntimeError + if the input orientation is not found + """ data = {} # read from log lines flag = 0 @@ -20,6 +39,7 @@ def to_system_data(file_name, md=False): forces_t = [] cells_t = [] nopbc = True + coords = None with open(file_name) as fp: for line in fp: @@ -44,6 +64,12 @@ def to_system_data(file_name, md=False): elif flag == 4: # forces if line.startswith(" -------"): + if coords is None: + raise RuntimeError( + "Input orientation is not found. Using Gaussian keyword " + "`Geom=PrintInputOrient` to always print the input orientation. " + "See https://gaussian.com/geom/ for more details." + ) forces_t.append(forces) energy_t.append(energy) coords_t.append(coords) @@ -55,6 +81,7 @@ def to_system_data(file_name, md=False): [[100.0, 0.0, 0.0], [0.0, 100.0, 0.0], [0.0, 0.0, 100.0]] ) flag = 0 + coords = None else: s = line.split() if line[14:16] == "-2": diff --git a/tests/gaussian/no_input_orient.gaussianlog b/tests/gaussian/no_input_orient.gaussianlog new file mode 100644 index 000000000..565fafb47 --- /dev/null +++ b/tests/gaussian/no_input_orient.gaussianlog @@ -0,0 +1,331 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /home/jzzeng/soft/g16/l1.exe "/home/jzzeng/test/Gau-15026.inp" -scrdir="/home/jzzeng/test/" + Entering Link 1 = /home/jzzeng/soft/g16/l1.exe PID= 15028. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + 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 A.03, + 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, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 25-Jun-2019 + ****************************************** + %nproc=28 + Will use up to 28 processors via shared memory. + -------------------- + #force b3lyp/6-31g** + -------------------- + 1/10=7,30=1,38=1/1,3; + 2/12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/29=1/1,2,3,16; + 1/10=7,30=1/3; + 99//99; + ------- + methane + ------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 1.07422 -0.06034 0.02917 + H 2.16642 -0.06034 0.02917 + H 0.71015 -0.92887 -0.52401 + H 0.71015 0.85299 -0.44641 + H 0.71015 -0.10514 1.05793 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-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 + + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.092200 0.000000 + 3 H 1.092199 1.783557 0.000000 + 4 H 1.092197 1.783556 1.783549 0.000000 + 5 H 1.092200 1.783557 1.783554 1.783550 0.000000 + Stoichiometry CH4 + Framework group C1[X(CH4)] + Deg. of freedom 9 + 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 -0.000001 0.000000 0.000000 + 2 1 0 -1.092201 0.000000 0.000000 + 3 1 0 0.364069 -0.813864 -0.630855 + 4 1 0 0.364069 -0.139406 1.020252 + 5 1 0 0.364069 0.953270 -0.389397 + --------------------------------------------------------------------- + Rotational constants (GHZ): 157.6380023 157.6375616 157.6370163 + Standard basis: 6-31G(d,p) (6D, 7F) + There are 35 symmetry adapted cartesian basis functions of A symmetry. + There are 35 symmetry adapted basis functions of A symmetry. + 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 13.4083363407 Hartrees. + NAtoms= 5 NActive= 5 NUniq= 5 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. + One-electron integrals computed using PRISM. + NBasis= 35 RedAO= T EigKep= 1.79D-02 NBF= 35 + NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + 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. + Keep R1 ints in memory in canonical form, NReq=24354403. + 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. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB3LYP) = -40.5240137309 A.U. after 8 cycles + NFock= 8 Conv=0.23D-08 -V/T= 2.0111 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (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) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.16717 -0.69034 -0.38827 -0.38827 -0.38827 + Alpha virt. eigenvalues -- 0.11818 0.17670 0.17670 0.17670 0.52921 + Alpha virt. eigenvalues -- 0.52921 0.52921 0.87424 0.87424 0.87424 + Alpha virt. eigenvalues -- 0.92208 1.10023 1.36345 1.36345 2.04806 + Alpha virt. eigenvalues -- 2.04806 2.04806 2.05141 2.05142 2.05142 + Alpha virt. eigenvalues -- 2.62952 2.62953 2.62953 2.91074 2.91074 + Alpha virt. eigenvalues -- 3.11458 3.41994 3.41994 3.41994 4.42248 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 4.899051 0.392830 0.392830 0.392830 0.392830 + 2 H 0.392830 0.573073 -0.027832 -0.027832 -0.027832 + 3 H 0.392830 -0.027832 0.573075 -0.027833 -0.027832 + 4 H 0.392830 -0.027832 -0.027833 0.573074 -0.027833 + 5 H 0.392830 -0.027832 -0.027832 -0.027833 0.573075 + Mulliken charges: + 1 + 1 C -0.470371 + 2 H 0.117593 + 3 H 0.117593 + 4 H 0.117593 + 5 H 0.117593 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.000000 + Electronic spatial extent (au): = 35.4329 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.2465 YY= -8.2465 ZZ= -8.2465 + XY= -0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= -0.0000 ZZ= -0.0000 + XY= -0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.7604 YYY= 0.2130 ZZZ= 0.4937 XYY= 0.3802 + XXY= -0.0000 XXZ= 0.0000 XZZ= 0.3802 YZZ= -0.2130 + YYZ= -0.4937 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14.9429 YYYY= -15.1704 ZZZZ= -15.1704 XXXY= -0.0000 + XXXZ= 0.0000 YYYX= 0.1275 YYYZ= 0.0000 ZZZX= 0.2954 + ZZZY= -0.0000 XXYY= -5.2843 XXZZ= -5.2843 YYZZ= -5.0568 + XXYZ= 0.0000 YYXZ= -0.2954 ZZXY= -0.1275 + N-N= 1.340833634068D+01 E-N=-1.198747475070D+02 KE= 4.007727827872D+01 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000000623 -0.000000654 0.000000794 + 2 1 -0.000215948 -0.000000016 -0.000000010 + 3 1 0.000072325 0.000170842 0.000109258 + 4 1 0.000071925 -0.000178640 0.000093176 + 5 1 0.000072322 0.000008469 -0.000203220 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000215948 RMS 0.000111163 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + 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 -- first step. + The second derivative matrix: + X1 Y1 Z1 X2 Y2 + X1 0.66422 + Y1 -0.00000 0.66422 + Z1 0.00000 -0.00000 0.66422 + X2 -0.34560 -0.00000 0.00000 0.34560 + Y2 -0.00000 -0.07628 -0.00000 0.00000 0.05678 + Z2 0.00000 -0.00000 -0.07628 -0.00000 0.00000 + X3 -0.10621 -0.07139 -0.04547 -0.00000 -0.02998 + Y3 -0.07139 -0.24659 -0.10847 0.00000 0.00907 + Z3 -0.04547 -0.10847 -0.14537 0.00000 0.00550 + X4 -0.10621 0.07507 -0.03909 -0.00000 0.03153 + Y4 0.07507 -0.26461 0.09806 -0.00000 0.00998 + Z4 -0.03909 0.09806 -0.12735 0.00000 -0.00497 + X5 -0.10621 -0.00368 0.08456 0.00000 -0.00155 + Y5 -0.00368 -0.07674 0.01040 -0.00000 0.00046 + Z5 0.08456 0.01041 -0.31522 0.00000 -0.00053 + Z2 X3 Y3 Z3 X4 + Z2 0.05678 + X3 -0.01910 0.08887 + Y3 0.00550 0.07656 0.23942 + Z3 0.00394 0.04876 0.11633 0.13087 + X4 -0.01642 0.00867 -0.01076 0.01119 0.08887 + Y4 -0.00497 0.00975 -0.01251 0.01323 -0.08051 + Z4 0.00302 0.01208 -0.01579 0.01685 0.04192 + X5 0.03551 0.00867 0.00559 -0.01448 0.00867 + Y5 -0.00053 0.01507 0.01062 -0.02659 -0.01533 + Z5 0.01255 0.00372 0.00244 -0.00628 0.00240 + Y4 Z4 X5 Y5 Z5 + Y4 0.25875 + Z4 -0.10517 0.11154 + X5 -0.00431 -0.01491 0.08887 + Y5 0.00840 0.02787 0.00395 0.05726 + Z5 -0.00116 -0.00406 -0.09068 -0.01116 0.31302 + ITU= 0 + Eigenvalues --- 0.11268 0.11268 0.13515 0.13515 0.13515 + Eigenvalues --- 0.34560 0.81139 0.81139 0.81140 + Angle between quadratic step and forces= 0.37 degrees. + Linear search not attempted -- first point. + B after Tr= -0.000001 0.000000 -0.000000 + Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 2.02998 -0.00000 0.00000 -0.00000 -0.00000 2.02998 + Y1 -0.11403 -0.00000 0.00000 0.00000 0.00000 -0.11403 + Z1 0.05512 0.00000 0.00000 -0.00000 -0.00000 0.05512 + X2 4.09394 -0.00022 0.00000 -0.00063 -0.00063 4.09331 + Y2 -0.11403 -0.00000 0.00000 -0.00000 -0.00000 -0.11403 + Z2 0.05512 -0.00000 0.00000 0.00000 -0.00000 0.05512 + X3 1.34199 0.00007 0.00000 0.00021 0.00021 1.34220 + Y3 -1.75531 0.00017 0.00000 0.00049 0.00049 -1.75482 + Z3 -0.99024 0.00011 0.00000 0.00032 0.00032 -0.98992 + X4 1.34199 0.00007 0.00000 0.00021 0.00021 1.34220 + Y4 1.61192 -0.00018 0.00000 -0.00051 -0.00051 1.61140 + Z4 -0.84359 0.00009 0.00000 0.00027 0.00027 -0.84332 + X5 1.34199 0.00007 0.00000 0.00021 0.00021 1.34220 + Y5 -0.19869 0.00001 0.00000 0.00002 0.00002 -0.19866 + Z5 1.99920 -0.00020 0.00000 -0.00059 -0.00059 1.99861 + Item Value Threshold Converged? + Maximum Force 0.000216 0.000450 YES + RMS Force 0.000111 0.000300 YES + Maximum Displacement 0.000628 0.001800 YES + RMS Displacement 0.000322 0.001200 YES + Predicted change in Energy=-2.681743D-07 + Optimization completed. + -- Stationary point found. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + 1\1\GINC-LOCALHOST\Force\RB3LYP\6-31G(d,p)\C1H4\JZZENG\25-Jun-2019\0\\ + #force b3lyp/6-31g**\\methane\\0,1\C,1.07422,-0.06034,0.02917\H,2.1664 + 2,-0.06034,0.02917\H,0.71015,-0.92887,-0.52401\H,0.71015,0.85299,-0.44 + 641\H,0.71015,-0.10514,1.05793\\Version=ES64L-G16RevA.03\State=1-A\HF= + -40.5240137\RMSD=2.291e-09\RMSF=1.112e-04\Dipole=-0.0000018,0.0000007, + -0.0000007\Quadrupole=0.0000105,-0.0000083,-0.0000022,-0.000001,0.0000 + 01,0.0000025\PG=C01 [X(C1H4)]\\@ + + + SEE YOU NOW, + YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. + AND THUS DO WE OF WISDOM AND OF REACH... + BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 + Job cpu time: 0 days 0 hours 1 minutes 11.1 seconds. + Elapsed time: 0 days 0 hours 0 minutes 3.2 seconds. + File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 16 at Tue Jun 25 00:14:07 2019. diff --git a/tests/test_gaussian_log.py b/tests/test_gaussian_log.py index 109efe713..6622e6841 100644 --- a/tests/test_gaussian_log.py +++ b/tests/test_gaussian_log.py @@ -103,5 +103,15 @@ def test_nopbc(self): self.assertEqual(self.system.nopbc, False) +class TestGaussianNoInputOrientation(unittest.TestCase): + """Raise Error when there is no input orientation.""" + + def test_no_input_orientation(self): + with self.assertRaises(RuntimeError): + self.system = dpdata.LabeledSystem( + "gaussian/no_input_orient.gaussianlog", fmt="gaussian/log" + ) + + if __name__ == "__main__": unittest.main() From 2b8779d14658c9aac1ef57c891170982d6d9f152 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sun, 5 Nov 2023 19:57:32 -0500 Subject: [PATCH 05/29] fix psi4 length conversion (#571) The length conversion in Psi4 is not fixed to Bohr. Instead, the output unit follows the input unit and is written in the output file. --------- Signed-off-by: Jinzhe Zeng Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- dpdata/plugins/psi4.py | 5 ++--- dpdata/psi4/output.py | 10 +++++++++- 2 files changed, 11 insertions(+), 4 deletions(-) diff --git a/dpdata/plugins/psi4.py b/dpdata/plugins/psi4.py index 68919b130..ec7d9df1b 100644 --- a/dpdata/plugins/psi4.py +++ b/dpdata/plugins/psi4.py @@ -3,9 +3,8 @@ from dpdata.format import Format from dpdata.psi4.input import write_psi4_input from dpdata.psi4.output import read_psi4_output -from dpdata.unit import EnergyConversion, ForceConversion, LengthConversion +from dpdata.unit import EnergyConversion, ForceConversion -length_convert = LengthConversion("bohr", "angstrom").value() energy_convert = EnergyConversion("hartree", "eV").value() force_convert = ForceConversion("hartree/bohr", "eV/angstrom").value() @@ -44,7 +43,7 @@ def from_labeled_system(self, file_name: str, **kwargs) -> dict: "atom_types": atom_types, "atom_names": list(atom_names), "atom_numbs": list(atom_numbs), - "coords": (coord * length_convert).reshape((1, natoms, 3)), + "coords": (coord).reshape((1, natoms, 3)), "energies": np.array([energy * energy_convert]), "forces": (forces * force_convert).reshape((1, natoms, 3)), "cells": np.zeros((1, 3, 3)), diff --git a/dpdata/psi4/output.py b/dpdata/psi4/output.py index c093b0e53..e93858de8 100644 --- a/dpdata/psi4/output.py +++ b/dpdata/psi4/output.py @@ -2,6 +2,8 @@ import numpy as np +from dpdata.unit import LengthConversion + def read_psi4_output(fn: str) -> Tuple[str, np.ndarray, float, np.ndarray]: """Read from Psi4 output. @@ -28,6 +30,7 @@ def read_psi4_output(fn: str) -> Tuple[str, np.ndarray, float, np.ndarray]: symbols = None forces = None energy = None + length_unit = None with open(fn) as f: flag = 0 for line in f: @@ -53,14 +56,19 @@ def read_psi4_output(fn: str) -> Tuple[str, np.ndarray, float, np.ndarray]: flag = 1 coord = [] symbols = [] + elif line.startswith(" Geometry (in "): + # remove ), + length_unit = line.split()[2][:-2].lower() elif line.startswith(" ## Total Gradient"): flag = 3 forces = [] elif line.startswith(" Total Energy ="): energy = float(line.split()[-1]) + assert length_unit is not None + length_convert = LengthConversion(length_unit, "angstrom").value() symbols = np.array(symbols) forces = -np.array(forces) - coord = np.array(coord) + coord = np.array(coord) * length_convert assert coord.shape == forces.shape return symbols, coord, energy, forces From e52b6992bf5489a1e4f360c115eb262de45e8780 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Yifan=20Li=E6=9D=8E=E4=B8=80=E5=B8=86?= Date: Sun, 5 Nov 2023 22:34:22 -0500 Subject: [PATCH 06/29] QE: Support output files without stress (#572) support qe output files which do not contain stress --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- dpdata/plugins/qe.py | 4 +- dpdata/qe/scf.py | 8 +- tests/qe.scf/03.in | 37 +++++ tests/qe.scf/03.out | 314 +++++++++++++++++++++++++++++++++++++++ tests/qe.scf/ch4_force_2 | 5 + tests/test_qe_pw_scf.py | 44 ++++++ 6 files changed, 409 insertions(+), 3 deletions(-) create mode 100644 tests/qe.scf/03.in create mode 100644 tests/qe.scf/03.out create mode 100644 tests/qe.scf/ch4_force_2 diff --git a/dpdata/plugins/qe.py b/dpdata/plugins/qe.py index d524462f6..6a98eedd8 100644 --- a/dpdata/plugins/qe.py +++ b/dpdata/plugins/qe.py @@ -46,6 +46,8 @@ def from_labeled_system(self, file_name, **kwargs): data["coords"], data["energies"], data["forces"], - data["virials"], + tmp_virial, ) = dpdata.qe.scf.get_frame(file_name) + if tmp_virial is not None: + data["virials"] = tmp_virial return data diff --git a/dpdata/qe/scf.py b/dpdata/qe/scf.py index d2f5dead4..b8f9c1290 100755 --- a/dpdata/qe/scf.py +++ b/dpdata/qe/scf.py @@ -120,6 +120,8 @@ def get_force(lines, natoms): def get_stress(lines): blk = get_block(lines, "total stress") + if len(blk) == 0: + return ret = [] for ii in blk: ret.append([float(jj) for jj in ii.split()[3:6]]) @@ -148,7 +150,9 @@ def get_frame(fname): atom_names, natoms, types, coords = get_coords(inlines, cell) energy = get_energy(outlines) force = get_force(outlines, natoms) - stress = get_stress(outlines) * np.linalg.det(cell) + stress = get_stress(outlines) + if stress is not None: + stress = (stress * np.linalg.det(cell))[np.newaxis, :, :] return ( atom_names, natoms, @@ -157,5 +161,5 @@ def get_frame(fname): coords[np.newaxis, :, :], np.array(energy)[np.newaxis], force[np.newaxis, :, :], - stress[np.newaxis, :, :], + stress, ) diff --git a/tests/qe.scf/03.in b/tests/qe.scf/03.in new file mode 100644 index 000000000..ff686d48e --- /dev/null +++ b/tests/qe.scf/03.in @@ -0,0 +1,37 @@ +&control + calculation='scf' + prefix='water' + pseudo_dir='../pseudo' + outdir='./out' + restart_mode='from_scratch' + nstep=20000 + disk_io='none' + max_seconds=10000 + tprnfor=.true. + tstress=.false. +/ +&system + ibrav=1 + a=10 + nat=5 + ntyp=2, + ecutwfc=110 + input_dft='PBE' +/ +&electrons + electron_maxstep = 1000 + mixing_beta = 0.5 +/ +&ions +/ +&cell +/ +ATOMIC_SPECIES +H 1.0 H.pbe-van_ak.UPF +C 1.0 C.pbe-van_ak.UPF +ATOMIC_POSITIONS {angstrom} +H 5.41646 4.01132 3.51118 +H 4.13161 4.70677 4.43116 +H 5.63096 5.52167 4.45038 +H 5.49988 4.00341 5.34265 +C 5.19271 4.55775 4.43687 diff --git a/tests/qe.scf/03.out b/tests/qe.scf/03.out new file mode 100644 index 000000000..6ce5e1301 --- /dev/null +++ b/tests/qe.scf/03.out @@ -0,0 +1,314 @@ + + Program PWSCF v.7.1 starts on 5Nov2023 at 13:51:57 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 28 processors + + MPI processes distributed on 1 nodes + 59927 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input +Warning: card &CELL ignored +Warning: card / ignored + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + gamma-point specific algorithms are used + + R & G space division: proc/nbgrp/npool/nimage = 28 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 446 446 110 37558 37558 4694 + Max 448 448 112 37564 37564 4708 + Sum 12517 12517 3125 1051747 1051747 131683 + + Using Slab Decomposition + + + + bravais-lattice index = 1 + lattice parameter (alat) = 18.8973 a.u. + unit-cell volume = 6748.3345 (a.u.)^3 + number of atoms/cell = 5 + number of atomic types = 2 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 110.0000 Ry + charge density cutoff = 440.0000 Ry + scf convergence threshold = 1.0E-06 + mixing beta = 0.5000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 18.897261 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 1.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 1.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 1.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 1.000000 0.000000 0.000000 ) + b(2) = ( 0.000000 1.000000 0.000000 ) + b(3) = ( 0.000000 0.000000 1.000000 ) + + + PseudoPot. # 1 for H read from file: + ../pseudo/H.pbe-van_ak.UPF + MD5 check sum: a537b41238c433fb4068aaff04c6fb4a + Pseudo is Ultrasoft, Zval = 1.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 615 points, 1 beta functions with: + l(1) = 0 + Q(r) pseudized with 8 coefficients, rinner = 0.800 + + PseudoPot. # 2 for C read from file: + ../pseudo/C.pbe-van_ak.UPF + MD5 check sum: ecc3b1e1c1ebe006fc976faab44e17a8 + Pseudo is Ultrasoft, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 721 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 + + + atomic species valence mass pseudopotential + H 1.00 1.00000 H ( 1.00) + C 4.00 1.00000 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 H tau( 1) = ( 0.5416460 0.4011320 0.3511180 ) + 2 H tau( 2) = ( 0.4131610 0.4706770 0.4431160 ) + 3 H tau( 3) = ( 0.5630960 0.5521670 0.4450380 ) + 4 H tau( 4) = ( 0.5499880 0.4003410 0.5342650 ) + 5 C tau( 5) = ( 0.5192710 0.4557750 0.4436870 ) + + number of k points= 1 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 + + Dense grid: 525874 G-vectors FFT dimensions: ( 128, 128, 128) + + Estimated max dynamical RAM per process > 30.88 MB + + Estimated total dynamical RAM > 864.60 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + + negative rho (up, down): 1.567E-03 0.000E+00 + Starting wfcs are 8 randomized atomic wfcs + + total cpu time spent up to now is 0.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 110.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + negative rho (up, down): 3.779E-03 0.000E+00 + + total cpu time spent up to now is 0.9 secs + + total energy = -16.02157560 Ry + estimated scf accuracy < 0.70040947 Ry + + iteration # 2 ecut= 110.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.76E-03, avg # of iterations = 2.0 + + negative rho (up, down): 4.476E-03 0.000E+00 + + total cpu time spent up to now is 1.1 secs + + total energy = -16.15192549 Ry + estimated scf accuracy < 0.04051988 Ry + + iteration # 3 ecut= 110.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.06E-04, avg # of iterations = 1.0 + + negative rho (up, down): 5.628E-03 0.000E+00 + + total cpu time spent up to now is 1.2 secs + + total energy = -16.14738168 Ry + estimated scf accuracy < 0.01107922 Ry + + iteration # 4 ecut= 110.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.38E-04, avg # of iterations = 2.0 + + negative rho (up, down): 5.562E-03 0.000E+00 + + total cpu time spent up to now is 1.4 secs + + total energy = -16.14875721 Ry + estimated scf accuracy < 0.00199039 Ry + + iteration # 5 ecut= 110.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.49E-05, avg # of iterations = 2.0 + + negative rho (up, down): 5.643E-03 0.000E+00 + + total cpu time spent up to now is 1.5 secs + + total energy = -16.14865735 Ry + estimated scf accuracy < 0.00032165 Ry + + iteration # 6 ecut= 110.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.02E-06, avg # of iterations = 3.0 + + negative rho (up, down): 5.623E-03 0.000E+00 + + total cpu time spent up to now is 1.7 secs + + total energy = -16.14878943 Ry + estimated scf accuracy < 0.00003385 Ry + + iteration # 7 ecut= 110.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.23E-07, avg # of iterations = 2.0 + + negative rho (up, down): 5.612E-03 0.000E+00 + + total cpu time spent up to now is 1.9 secs + + total energy = -16.14877906 Ry + estimated scf accuracy < 0.00003129 Ry + + iteration # 8 ecut= 110.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.91E-07, avg # of iterations = 2.0 + + negative rho (up, down): 5.611E-03 0.000E+00 + + total cpu time spent up to now is 2.0 secs + + total energy = -16.14878120 Ry + estimated scf accuracy < 0.00000208 Ry + + iteration # 9 ecut= 110.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.61E-08, avg # of iterations = 3.0 + + negative rho (up, down): 5.614E-03 0.000E+00 + + total cpu time spent up to now is 2.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 65842 PWs) bands (ev): + + -16.9477 -9.4968 -9.3276 -9.0865 + + highest occupied level (ev): -9.0865 + +! total energy = -16.14878191 Ry + estimated scf accuracy < 0.00000062 Ry + + The total energy is the sum of the following terms: + one-electron contribution = -40.61130475 Ry + hartree contribution = 21.13447342 Ry + xc contribution = -6.37239920 Ry + ewald contribution = 9.70044862 Ry + + convergence has been achieved in 9 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.01321833 0.00035039 0.00596821 + atom 2 type 1 force = -0.03792494 0.00068257 0.00934494 + atom 3 type 1 force = 0.03068281 0.04387976 -0.00506668 + atom 4 type 1 force = -0.00384202 0.00079975 -0.01397316 + atom 5 type 2 force = -0.00213417 -0.04571247 0.00372669 + + Total force = 0.083354 Total SCF correction = 0.000416 + + init_run : 0.39s CPU 0.59s WALL ( 1 calls) + electrons : 1.44s CPU 1.49s WALL ( 1 calls) + forces : 0.09s CPU 0.09s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.02s CPU 0.05s WALL ( 1 calls) + potinit : 0.09s CPU 0.13s WALL ( 1 calls) + hinit0 : 0.05s CPU 0.10s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.22s CPU 0.24s WALL ( 9 calls) + sum_band : 0.30s CPU 0.32s WALL ( 9 calls) + v_of_rho : 0.60s CPU 0.65s WALL ( 10 calls) + newd : 0.24s CPU 0.29s WALL ( 10 calls) + mix_rho : 0.12s CPU 0.12s WALL ( 9 calls) + + Called by c_bands: + init_us_2 : 0.01s CPU 0.01s WALL ( 19 calls) + init_us_2:cp : 0.01s CPU 0.01s WALL ( 19 calls) + regterg : 0.21s CPU 0.22s WALL ( 9 calls) + + Called by *egterg: + rdiaghg : 0.00s CPU 0.02s WALL ( 28 calls) + h_psi : 0.20s CPU 0.22s WALL ( 29 calls) + s_psi : 0.00s CPU 0.00s WALL ( 29 calls) + g_psi : 0.00s CPU 0.00s WALL ( 19 calls) + + Called by h_psi: + h_psi:calbec : 0.01s CPU 0.02s WALL ( 29 calls) + vloc_psi : 0.19s CPU 0.19s WALL ( 29 calls) + add_vuspsi : 0.00s CPU 0.01s WALL ( 29 calls) + + General routines + calbec : 0.01s CPU 0.02s WALL ( 42 calls) + fft : 0.38s CPU 0.45s WALL ( 92 calls) + ffts : 0.03s CPU 0.03s WALL ( 9 calls) + fftw : 0.17s CPU 0.18s WALL ( 128 calls) + + Parallel routines + + PWSCF : 1.98s CPU 2.31s WALL + + + This run was terminated on: 13:52: 0 5Nov2023 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/tests/qe.scf/ch4_force_2 b/tests/qe.scf/ch4_force_2 new file mode 100644 index 000000000..cea9d81c4 --- /dev/null +++ b/tests/qe.scf/ch4_force_2 @@ -0,0 +1,5 @@ +3.398569258943536786e-01 9.008889040001466508e-03 1.534488474483494125e-01 +-9.750894041174495985e-01 1.754958015934758586e-02 2.402680657138368536e-01 +7.888867568293825849e-01 1.128193980826777798e+00 -1.302695793863826723e-01 +-9.878230505855312149e-02 2.056239906886946772e-02 -3.592643853368728823e-01 +-5.487171643739811866e-02 -1.175314849094996283e+00 9.581705156106927468e-02 diff --git a/tests/test_qe_pw_scf.py b/tests/test_qe_pw_scf.py index 2d96d7fe2..57a739fb3 100644 --- a/tests/test_qe_pw_scf.py +++ b/tests/test_qe_pw_scf.py @@ -8,10 +8,12 @@ class TestPWSCFSinglePointEnergy: def test_atom_names(self): self.assertEqual(self.system_ch4.data["atom_names"], ["H", "C"]) self.assertEqual(self.system_h2o.data["atom_names"], ["O", "H"]) + self.assertEqual(self.system_ch4_2.data["atom_names"], ["H", "C"]) def test_atom_numbs(self): self.assertEqual(self.system_ch4.data["atom_numbs"], [4, 1]) self.assertEqual(self.system_h2o.data["atom_numbs"], [64, 128]) + self.assertEqual(self.system_ch4_2.data["atom_numbs"], [4, 1]) def test_atom_types(self): ref_type = [0, 0, 0, 0, 1] @@ -24,6 +26,11 @@ def test_atom_types(self): for ii in range(ref_type.shape[0]): self.assertEqual(self.system_h2o.data["atom_types"][ii], ref_type[ii]) + ref_type = [0, 0, 0, 0, 1] + ref_type = np.array(ref_type) + for ii in range(ref_type.shape[0]): + self.assertEqual(self.system_ch4_2.data["atom_types"][ii], ref_type[ii]) + def test_cell(self): cell = 10 * np.eye(3) for ii in range(cell.shape[0]): @@ -44,6 +51,13 @@ def test_cell(self): ) fp.close() + cell = 10 * np.eye(3) + for ii in range(cell.shape[0]): + for jj in range(cell.shape[1]): + self.assertAlmostEqual( + self.system_ch4_2.data["cells"][0][ii][jj], cell[ii][jj] + ) + def test_coord(self): fp = open("qe.scf/ch4_coord") coord = [] @@ -69,6 +83,18 @@ def test_coord(self): ) fp.close() + fp = open("qe.scf/ch4_coord") + coord = [] + for ii in fp: + coord.append([float(jj) for jj in ii.split()]) + coord = np.array(coord) + for ii in range(coord.shape[0]): + for jj in range(coord.shape[1]): + self.assertAlmostEqual( + self.system_ch4_2.data["coords"][0][ii][jj], coord[ii][jj] + ) + fp.close() + def test_force(self): fp = open("qe.scf/ch4_force") force = [] @@ -94,6 +120,18 @@ def test_force(self): ) fp.close() + fp = open("qe.scf/ch4_force_2") + force = [] + for ii in fp: + force.append([float(jj) for jj in ii.split()]) + force = np.array(force) + for ii in range(force.shape[0]): + for jj in range(force.shape[1]): + self.assertAlmostEqual( + self.system_ch4_2.data["forces"][0][ii][jj], force[ii][jj] + ) + fp.close() + def test_virial(self): fp = open("qe.scf/ch4_virial") virial = [] @@ -124,12 +162,15 @@ def test_energy(self): self.assertAlmostEqual(self.system_ch4.data["energies"][0], ref_energy) ref_energy = -30007.651851226798 self.assertAlmostEqual(self.system_h2o.data["energies"][0], ref_energy) + ref_energy = -219.7153691367526562 + self.assertAlmostEqual(self.system_ch4_2.data["energies"][0], ref_energy) class TestPWSCFLabeledOutput(unittest.TestCase, TestPWSCFSinglePointEnergy): def setUp(self): self.system_ch4 = dpdata.LabeledSystem("qe.scf/01.out", fmt="qe/pw/scf") self.system_h2o = dpdata.LabeledSystem("qe.scf/02.out", fmt="qe/pw/scf") + self.system_ch4_2 = dpdata.LabeledSystem("qe.scf/03.out", fmt="qe/pw/scf") class TestPWSCFLabeledOutputListInput(unittest.TestCase, TestPWSCFSinglePointEnergy): @@ -140,6 +181,9 @@ def setUp(self): self.system_h2o = dpdata.LabeledSystem( ["qe.scf/02.in", "qe.scf/02.out"], fmt="qe/pw/scf" ) + self.system_ch4_2 = dpdata.LabeledSystem( + ["qe.scf/03.in", "qe.scf/03.out"], fmt="qe/pw/scf" + ) if __name__ == "__main__": From fb27e05863ce776549b39fb323f03f443b32bfea Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 6 Nov 2023 23:06:01 -0500 Subject: [PATCH 07/29] fix vasp/xml errors when no virial is printed (#574) Fix #212. --------- Signed-off-by: Jinzhe Zeng Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- dpdata/plugins/vasp.py | 12 +- tests/poscars/vasprun.h2o.md.novirial.xml | 1738 +++++++++++++++++++++ tests/test_vasp_xml.py | 11 + 3 files changed, 1756 insertions(+), 5 deletions(-) create mode 100644 tests/poscars/vasprun.h2o.md.novirial.xml diff --git a/dpdata/plugins/vasp.py b/dpdata/plugins/vasp.py index 76d34b9d5..c182bb956 100644 --- a/dpdata/plugins/vasp.py +++ b/dpdata/plugins/vasp.py @@ -109,7 +109,7 @@ def from_labeled_system(self, file_name, begin=0, step=1, **kwargs): data["coords"], data["energies"], data["forces"], - data["virials"], + tmp_virial, ) = dpdata.vasp.xml.analyze( file_name, type_idx_zero=True, begin=begin, step=step ) @@ -121,9 +121,11 @@ def from_labeled_system(self, file_name, begin=0, step=1, **kwargs): for ii in range(data["cells"].shape[0]): data["coords"][ii] = np.matmul(data["coords"][ii], data["cells"][ii]) # scale virial to the unit of eV - v_pref = 1 * 1e3 / 1.602176621e6 - for ii in range(data["cells"].shape[0]): - vol = np.linalg.det(np.reshape(data["cells"][ii], [3, 3])) - data["virials"][ii] *= v_pref * vol + if tmp_virial.size > 0: + data["virials"] = tmp_virial + v_pref = 1 * 1e3 / 1.602176621e6 + for ii in range(data["cells"].shape[0]): + vol = np.linalg.det(np.reshape(data["cells"][ii], [3, 3])) + data["virials"][ii] *= v_pref * vol data = uniq_atom_names(data) return data diff --git a/tests/poscars/vasprun.h2o.md.novirial.xml b/tests/poscars/vasprun.h2o.md.novirial.xml new file mode 100644 index 000000000..364ef4b1e --- /dev/null +++ b/tests/poscars/vasprun.h2o.md.novirial.xml @@ -0,0 +1,1738 @@ + + + + vasp + 5.4.4.18Apr17-6-g9f103f2a35 + (build Sep 18 2018 16:57:57) complex parallel + LinuxIFC + 2019 04 10 + 04:05:36 + + + a + fast + 4 + 0 + 0.00000100 + 3 + 2 + 0 + 800.00000000 + 1.00000000 + -3.00000000 + A + 0 + 0.05000000 + 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0.00126069 -0.00039095 -0.00140666 + -0.00099961 0.00054179 0.00164409 + + + diff --git a/tests/test_vasp_xml.py b/tests/test_vasp_xml.py index c21947870..ae057eee1 100644 --- a/tests/test_vasp_xml.py +++ b/tests/test_vasp_xml.py @@ -47,5 +47,16 @@ def setUp(self): ).sub_system(np.arange(2, 10, 3)) +class TestVaspXmlNoVirial(unittest.TestCase, CompSys, IsPBC): + def setUp(self): + self.places = 6 + xml_sys = dpdata.LabeledSystem() + xml_sys.from_vasp_xml("poscars/vasprun.h2o.md.novirial.xml") + finl_sys = dpdata.System() + finl_sys.from_vasp_poscar("poscars/CONTCAR.h2o.md") + self.system_1 = finl_sys + self.system_2 = xml_sys.sub_system([-1]) + + if __name__ == "__main__": unittest.main() From e94866144d13730b8244a671177d940bf8e4ef2c Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Tue, 7 Nov 2023 00:20:23 -0500 Subject: [PATCH 08/29] fix duplicated elements in vasp/xml (#575) Fix #480. #250 doesn't handle this situation. --------- Signed-off-by: Jinzhe Zeng --- dpdata/vasp/xml.py | 14 +- tests/poscars/vasprun.h2o.md.duplicate.xml | 1754 ++++++++++++++++++++ tests/test_vasp_xml.py | 11 + 3 files changed, 1772 insertions(+), 7 deletions(-) create mode 100644 tests/poscars/vasprun.h2o.md.duplicate.xml diff --git a/dpdata/vasp/xml.py b/dpdata/vasp/xml.py index 062a8f28a..cf94bc8e7 100755 --- a/dpdata/vasp/xml.py +++ b/dpdata/vasp/xml.py @@ -22,14 +22,14 @@ def analyze_atominfo(atominfo_xml): check_name(atominfo_xml.find("array"), "atoms") eles = [] types = [] + visited = set() for ii in atominfo_xml.find("array").find("set"): - eles.append(ii.findall("c")[0].text.strip()) - types.append(int(ii.findall("c")[1].text)) - uniq_ele = [] - for ii in eles: - if ii not in uniq_ele: - uniq_ele.append(ii) - return uniq_ele, types + atom_type = int(ii.findall("c")[1].text) + if atom_type not in visited: + eles.append(ii.findall("c")[0].text.strip()) + visited.add(atom_type) + types.append(atom_type) + return eles, types def analyze_calculation(cc): diff --git 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ae057eee1..cc0bbb41a 100644 --- a/tests/test_vasp_xml.py +++ b/tests/test_vasp_xml.py @@ -18,6 +18,17 @@ def setUp(self): self.system_2 = xml_sys.sub_system([-1]) +class TestVaspXmlDup(unittest.TestCase, CompSys, IsPBC): + def setUp(self): + self.places = 6 + xml_sys = dpdata.LabeledSystem() + xml_sys.from_vasp_xml("poscars/vasprun.h2o.md.duplicate.xml") + finl_sys = dpdata.System() + finl_sys.from_vasp_poscar("poscars/CONTCAR.h2o.md") + self.system_1 = finl_sys + self.system_2 = xml_sys.sub_system([-1]) + + class TestVaspXmlRotSys(unittest.TestCase, CompLabeledSys, IsPBC): def setUp(self): self.places = 4 From ec08ebbec01bb93d0088f4d6aad30971a7f5bb08 Mon Sep 17 00:00:00 2001 From: Shigetomo Yanase <89040911+shigeandtomo@users.noreply.github.com> Date: Wed, 6 Dec 2023 10:08:51 +0900 Subject: [PATCH 09/29] Add new format for OpenMX (#585) Dear developers, I added a new format key, `openmx` to read output files from OpenMX. I wrote the codes with reference to the `qe/cp/traj` format ones. Thank you in advance. --------- Co-authored-by: yaotang.zhang Co-authored-by: Zhang Yaotang <60209970+chouyoudou@users.noreply.github.com> --- .DS_Store | Bin 0 -> 8196 bytes dpdata/openmx/__init__.py | 0 dpdata/openmx/omx.py | 197 ++++++ dpdata/plugins/openmx.py | 70 ++ tests/openmx/Methane.dat | 73 ++ tests/openmx/Methane.md | 1400 +++++++++++++++++++++++++++++++++++++ tests/test_openmx.py | 62 ++ 7 files changed, 1802 insertions(+) create mode 100644 .DS_Store create mode 100644 dpdata/openmx/__init__.py create mode 100644 dpdata/openmx/omx.py create mode 100644 dpdata/plugins/openmx.py create mode 100644 tests/openmx/Methane.dat create mode 100644 tests/openmx/Methane.md create mode 100644 tests/test_openmx.py diff --git a/.DS_Store b/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..2e4079314f0b25fae89affecb6ac29a2a3d5a047 GIT binary patch literal 8196 zcmeHM&2Jk;6n~St&AOrKCe0TWNGp6nYH&jmRYVBYbrM1NN*YHcQCr;onAqE{XRO_I 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b/dpdata/openmx/omx.py @@ -0,0 +1,197 @@ +#!/usr/bin/python3 +import numpy as np + +from ..unit import ( + EnergyConversion, + ForceConversion, + LengthConversion, + PressureConversion, +) + +ry2ev = EnergyConversion("rydberg", "eV").value() +kbar2evperang3 = PressureConversion("kbar", "eV/angstrom^3").value() + +length_convert = LengthConversion("bohr", "angstrom").value() +energy_convert = EnergyConversion("hartree", "eV").value() +force_convert = ForceConversion("hartree/bohr", "eV/angstrom").value() + +from collections import OrderedDict + +### iterout.c from OpenMX soure code: column numbers and physical quantities ### +# /* 1: */ +# /* 2,3,4: */ +# /* 5,6,7: force * +# /* 8: x-component of velocity */ +# /* 9: y-component of velocity */ +# /* 10: z-component of velocity */ +# /* 11: Net charge, electron charge is defined to be negative. */ +# /* 12: magnetic moment (muB) */ +# /* 13,14: angles of spin */ + + +def load_atom(lines): + atom_names = [] + atom_names_mode = False + for line in lines: + if "" in line: + atom_names_mode = False + elif atom_names_mode: + parts = line.split() + atom_names.append(parts[1]) + natoms = len(atom_names) + atom_names_original = atom_names + atom_names = list(OrderedDict.fromkeys(set(atom_names))) # Python>=3.7 + atom_names = sorted( + atom_names, key=atom_names_original.index + ) # Unique ordering of atomic species + ntypes = len(atom_names) + atom_numbs = [0] * ntypes + atom_types = [] + atom_types_mode = False + for line in lines: + if "" in line: + atom_types_mode = False + elif atom_types_mode: + parts = line.split() + for i, atom_name in enumerate(atom_names): + if parts[1] == atom_name: + atom_numbs[i] += 1 + atom_types.append(i) + atom_types = np.array(atom_types) + return atom_names, atom_types, atom_numbs + + +def load_cells(lines): + cell, cells = [], [] + for index, line in enumerate(lines): + if "Cell_Vectors=" in line: + parts = line.split() + cell.append([float(parts[12]), float(parts[13]), float(parts[14])]) + cell.append([float(parts[15]), float(parts[16]), float(parts[17])]) + cell.append([float(parts[18]), float(parts[19]), float(parts[20])]) + cells.append(cell) + cell = [] + cells = np.array(cells) + return cells + + +# load atom_names, atom_numbs, atom_types, cells +def load_param_file(fname, mdname): + with open(fname) as dat_file: + lines = dat_file.readlines() + atom_names, atom_types, atom_numbs = load_atom(lines) + + with open(mdname) as md_file: + lines = md_file.readlines() + cells = load_cells(lines) + return atom_names, atom_numbs, atom_types, cells + + +def load_coords(lines, atom_names, natoms): + cnt = 0 + coord, coords = [], [] + for index, line in enumerate(lines): + if "time=" in line: + continue + for atom_name in atom_names: + atom_name += " " + if atom_name in line: + cnt += 1 + parts = line.split() + for_line = [float(parts[1]), float(parts[2]), float(parts[3])] + coord.append(for_line) + if cnt == natoms: + coords.append(coord) + cnt = 0 + coord = [] + coords = np.array(coords) + return coords + + +def load_data(mdname, atom_names, natoms): + with open(mdname) as md_file: + lines = md_file.readlines() + coords = load_coords(lines, atom_names, natoms) + steps = [str(i) for i in range(1, coords.shape[0] + 1)] + return coords, steps + + +def to_system_data(fname, mdname): + data = {} + ( + data["atom_names"], + data["atom_numbs"], + data["atom_types"], + data["cells"], + ) = load_param_file(fname, mdname) + data["coords"], steps = load_data( + mdname, + data["atom_names"], + np.sum(data["atom_numbs"]), + ) + data["orig"] = np.zeros(3) + return data, steps + + +def load_energy(lines): + energy = [] + for line in lines: + if "time=" in line: + parts = line.split() + ene_line = float(parts[4]) # Hartree + energy.append(ene_line) + continue + energy = energy_convert * np.array(energy) # Hartree -> eV + return energy + + +def load_force(lines, atom_names, atom_numbs): + cnt = 0 + field, fields = [], [] + for index, line in enumerate(lines): + if "time=" in line: + continue + for atom_name in atom_names: + atom_name += " " + if atom_name in line: + cnt += 1 + parts = line.split() + for_line = [float(parts[4]), float(parts[5]), float(parts[6])] + field.append(for_line) + if cnt == np.sum(atom_numbs): + fields.append(field) + cnt = 0 + field = [] + force = force_convert * np.array(fields) + return force + + +# load energy, force +def to_system_label(fname, mdname): + atom_names, atom_numbs, atom_types, cells = load_param_file(fname, mdname) + with open(mdname) as md_file: + lines = md_file.readlines() + energy = load_energy(lines) + force = load_force(lines, atom_names, atom_numbs) + return energy, force + + +if __name__ == "__main__": + file_name = "Cdia" + fname = f"{file_name}.dat" + mdname = f"{file_name}.md" + atom_names, atom_numbs, atom_types, cells = load_param_file(fname, mdname) + coords, steps = load_data(mdname, atom_names, np.sum(atom_numbs)) + data, steps = to_system_data(fname, mdname) + energy, force = to_system_label(fname, mdname) + print(atom_names) + print(atom_numbs) + print(atom_types) + # print(cells.shape) + # print(coords.shape) + # print(len(energy)) + # print(force.shape) diff --git a/dpdata/plugins/openmx.py b/dpdata/plugins/openmx.py new file mode 100644 index 000000000..121828c27 --- /dev/null +++ b/dpdata/plugins/openmx.py @@ -0,0 +1,70 @@ +import dpdata.md.pbc +import dpdata.openmx.omx +from dpdata.format import Format + + +@Format.register("openmx/out") +class OPENMXFormat(Format): + """Format for the `OpenMX `. + + OpenMX (Open source package for Material eXplorer) is a nano-scale material simulation package based on DFT, norm-conserving pseudopotentials, and pseudo-atomic localized basis functions. + + Note that two output files, System.Name.dat and System.Name.md, are required. + + Use the `openmx/out` keyword argument to supply this format. + """ + + @Format.post("rot_lower_triangular") + def from_system(self, file_name: str, **kwargs) -> dict: + """Read from OpenMX output. + + Parameters + ---------- + file_name : str + file name, which is specified by a input file, i.e. System.Name.dat + **kwargs : dict + other parameters + + Returns + ------- + dict + data dict + """ + fname = f"{file_name}.dat" + mdname = f"{file_name}.md" + + data, _ = dpdata.openmx.omx.to_system_data(fname, mdname) + data["coords"] = dpdata.md.pbc.apply_pbc( + data["coords"], + data["cells"], + ) + return data + + @Format.post("rot_lower_triangular") + def from_labeled_system(self, file_name: str, **kwargs) -> dict: + """Read from OpenMX output. + + Parameters + ---------- + file_name : str + file name, which is specified by a input file, i.e. System.Name.dat + **kwargs : dict + other parameters + + Returns + ------- + dict + data dict + """ + fname = f"{file_name}.dat" + mdname = f"{file_name}.md" + + data, cs = dpdata.openmx.omx.to_system_data(fname, mdname) + data["coords"] = dpdata.md.pbc.apply_pbc( + data["coords"], + data["cells"], + ) + data["energies"], data["forces"] = dpdata.openmx.omx.to_system_label( + fname, mdname + ) + return data diff --git a/tests/openmx/Methane.dat b/tests/openmx/Methane.dat new file mode 100644 index 000000000..c31920746 --- /dev/null +++ b/tests/openmx/Methane.dat @@ -0,0 +1,73 @@ +# +# File Name +# + +System.CurrrentDirectory ./ # default=./ +System.Name Methane +level.of.stdout 1 # default=1 (1-3) +level.of.fileout 1 # default=1 (0-2) + +# +# Definition of Atomic Species +# + +Species.Number 2 + + +# +# Atoms +# + +Atoms.Number 5 +Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU + +Atoms.UnitVectors.Unit Ang # Ang|AU + + +# +# SCF or Electronic System +# + +scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE +scf.SpinPolarization off # On|Off|NC +scf.ElectronicTemperature 300.0 # default=300 (K) +scf.energycutoff 120.0 # default=150 (Ry) +scf.maxIter 100 # default=40 +scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band +scf.Kgrid 1 1 1 # means n1 x n2 x n3 +scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk +scf.Init.Mixing.Weight 0.200 # default=0.30 +scf.Min.Mixing.Weight 0.001 # default=0.001 +scf.Max.Mixing.Weight 0.200 # default=0.40 +scf.Mixing.History 7 # default=5 +scf.Mixing.StartPulay 4 # default=6 +scf.criterion 1.0e-10 # default=1.0e-6 (Hartree) +scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx + +# +# MD or Geometry Optimization +# + +MD.Type NVT_NH # Nomd|Opt|NVE|NVT_VS|NVT_NH +MD.maxIter 200 # default=1 +MD.TimeStep 1.0 # default=0.5 (fs) +NH.Mass.HeatBath 30.0 # default = 20.0 + + \ No newline at end of file diff --git a/tests/openmx/Methane.md b/tests/openmx/Methane.md new file mode 100644 index 000000000..45546eecf --- /dev/null +++ b/tests/openmx/Methane.md @@ -0,0 +1,1400 @@ +5 +time= 0.000 (fs) Energy= -8.21545 (Hartree) Temperature= 300.000 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 427.58932 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0.00000 + H 0.03044 0.66110 -0.84518 0.00744 0.01531 -0.01635 2854.79581 2066.22461 -922.42836 -0.01293 0.00000 0.00000 0.00000 + H -0.04020 0.59154 0.92224 0.00267 0.00229 0.00355 -785.13000 -855.38761 -54.84940 -0.03478 0.00000 0.00000 0.00000 + H 0.87268 -0.68065 0.00629 -0.00119 0.00533 -0.00008 -1786.44584 955.45572 -771.73552 -0.04476 0.00000 0.00000 0.00000 +5 +time= 11.000 (fs) Energy= -8.21493 (Hartree) Temperature= 370.702 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01696 0.00731 0.00332 -0.01230 0.00684 -0.00813 -555.92935 -1028.85568 266.51995 0.13014 0.00000 0.00000 0.00000 + H -0.89829 -0.57469 -0.09059 -0.00428 -0.00350 -0.00024 225.89283 -1002.89790 1457.90417 -0.02969 0.00000 0.00000 0.00000 + H 0.06204 0.68662 -0.86096 0.00266 -0.00112 0.00307 3160.37132 2551.43364 -1578.21476 -0.04098 0.00000 0.00000 0.00000 + H -0.04740 0.58138 0.92495 0.00348 0.00231 0.00377 -719.89771 -1016.14904 271.36290 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Temperature= 275.053 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00113 -0.01109 0.00603 -0.01060 0.04025 -0.02374 -879.66481 -778.28996 32.68810 0.13447 0.00000 0.00000 0.00000 + H -0.90465 -0.59950 -0.06457 -0.00787 -0.00232 -0.00643 -556.33963 -1245.26207 1148.12709 -0.02467 0.00000 0.00000 0.00000 + H 0.12341 0.72989 -0.88190 -0.00845 -0.02277 0.02557 2936.96909 1886.31480 -670.32230 -0.07285 0.00000 0.00000 0.00000 + H -0.05945 0.56452 0.93431 0.00457 0.00031 0.00089 -559.76311 -722.90389 472.83530 -0.03332 0.00000 0.00000 0.00000 + H 0.83232 -0.66253 -0.01087 0.02234 -0.01543 0.00367 -627.30180 199.40426 -542.16809 -0.00363 0.00000 0.00000 0.00000 +5 +time= 14.000 (fs) Energy= -8.21091 (Hartree) Temperature= 205.008 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00922 -0.01408 0.00342 -0.00165 0.03812 -0.02220 -1035.40884 -298.80355 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0.02184 1733.22648 180.51501 1504.03464 -0.06602 0.00000 0.00000 0.00000 + H -0.06668 0.55957 0.93821 0.00415 -0.00250 -0.00232 -276.75981 -99.84389 67.89719 -0.03267 0.00000 0.00000 0.00000 + H 0.84670 -0.66960 -0.02182 0.00352 -0.00389 0.00541 1076.18599 -460.14177 -537.45601 -0.02265 0.00000 0.00000 0.00000 +5 +time= 16.000 (fs) Energy= -8.21228 (Hartree) Temperature= 293.951 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03047 -0.00586 -0.01016 0.01831 0.00807 -0.00438 -1026.34847 609.89542 -797.97957 0.15627 0.00000 0.00000 0.00000 + H -0.94364 -0.61930 -0.06392 0.00282 0.00659 -0.00951 -1447.57162 -240.38602 -599.22259 -0.03593 0.00000 0.00000 0.00000 + H 0.17501 0.73592 -0.83881 -0.01575 -0.01463 0.01083 1012.04731 -658.29611 2411.99453 -0.05053 0.00000 0.00000 0.00000 + H -0.06706 0.56023 0.93605 0.00327 -0.00342 -0.00277 -37.94528 65.58570 -216.77307 -0.03252 0.00000 0.00000 0.00000 + H 0.85956 -0.67324 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0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04428 0.00936 -0.02750 0.02168 -0.03301 0.03019 -553.23814 723.57385 -825.82650 0.13955 0.00000 0.00000 0.00000 + H -0.96245 -0.61035 -0.09133 0.00767 0.00981 -0.00844 -694.79317 657.87611 -1581.55533 -0.04724 0.00000 0.00000 0.00000 + H 0.17754 0.71085 -0.78424 -0.00861 0.01660 -0.02547 -109.48011 -1279.14936 2597.90094 -0.00161 0.00000 0.00000 0.00000 + H -0.05929 0.55918 0.92639 0.00041 -0.00328 -0.00091 529.32519 -155.25841 -521.83094 -0.03461 0.00000 0.00000 0.00000 + H 0.87273 -0.67018 -0.02812 -0.02107 0.00987 0.00477 326.98502 345.36929 61.03299 -0.05609 0.00000 0.00000 0.00000 +5 +time= 19.000 (fs) Energy= -8.20936 (Hartree) Temperature= 118.388 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04694 0.01317 -0.03262 0.01948 -0.04360 0.04154 -266.28948 380.53451 -512.07536 0.12645 0.00000 0.00000 0.00000 + H -0.96366 -0.60100 -0.10944 0.00633 0.00869 -0.00728 -120.45728 934.90747 -1810.93637 -0.04899 0.00000 0.00000 0.00000 + H 0.17417 0.70414 -0.76888 -0.00435 0.02875 -0.03842 -336.44744 -671.11451 1536.45118 0.01479 0.00000 0.00000 0.00000 + H -0.05181 0.55393 0.92260 -0.00140 -0.00210 0.00096 747.86726 -524.90932 -378.53649 -0.03530 0.00000 0.00000 0.00000 + H 0.86760 -0.66394 -0.02327 -0.01998 0.00821 0.00337 -513.09979 624.86448 485.09511 -0.05695 0.00000 0.00000 0.00000 +5 +time= 20.000 (fs) Energy= -8.21064 (Hartree) Temperature= 80.813 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04694 0.01171 -0.03280 0.01837 -0.03608 0.03754 -0.42516 -145.23268 -17.53199 0.12158 0.00000 0.00000 0.00000 + H -0.95989 -0.59081 -0.12795 0.00245 0.00576 -0.00588 376.47902 1019.41307 -1851.09890 -0.04625 0.00000 0.00000 0.00000 + H 0.17051 0.70813 -0.76919 -0.00348 0.02726 -0.03592 -366.57217 398.56843 -31.67626 0.00969 0.00000 0.00000 0.00000 + H -0.04316 0.54418 0.92250 -0.00332 -0.00035 0.00288 865.23484 -975.04899 -9.83145 -0.03453 0.00000 0.00000 0.00000 + H 0.85447 -0.65708 -0.01353 -0.01393 0.00336 0.00156 -1313.61297 685.16019 974.36260 -0.05050 0.00000 0.00000 0.00000 +5 +time= 21.000 (fs) Energy= -8.21311 (Hartree) Temperature= 208.931 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04448 0.00516 -0.02785 0.01698 -0.01248 0.02050 246.51241 -654.93696 494.73867 0.12386 0.00000 0.00000 0.00000 + H -0.95321 -0.58135 -0.14585 -0.00283 0.00186 -0.00438 668.05003 945.94857 -1789.68870 -0.03992 0.00000 0.00000 0.00000 + H 0.16682 0.72196 -0.78366 -0.00541 0.01336 -0.01973 -368.93291 1383.24623 -1446.73694 -0.01443 0.00000 0.00000 0.00000 + H -0.03442 0.53064 0.92738 -0.00521 0.00158 0.00424 873.77143 -1353.93124 487.42761 -0.03268 0.00000 0.00000 0.00000 + H 0.83613 -0.65215 0.00056 -0.00346 -0.00429 -0.00048 -1833.29785 492.96006 1408.73164 -0.03683 0.00000 0.00000 0.00000 +5 +time= 22.000 (fs) Energy= -8.21381 (Hartree) Temperature= 353.733 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03971 -0.00411 -0.01942 0.01222 0.01529 0.00091 477.04229 -927.72883 842.76496 0.12610 0.00000 0.00000 0.00000 + H -0.94632 -0.57315 -0.16334 -0.00741 -0.00159 -0.00279 688.99998 820.27619 -1749.68882 -0.03307 0.00000 0.00000 0.00000 + H 0.16204 0.74021 -0.80528 -0.00706 -0.00357 -0.00007 -477.71633 1825.46869 -2162.02589 -0.04275 0.00000 0.00000 0.00000 + H -0.02663 0.51565 0.93696 -0.00689 0.00313 0.00448 778.29454 -1499.31800 958.07829 -0.03102 0.00000 0.00000 0.00000 + H 0.81764 -0.65153 0.01705 0.00919 -0.01318 -0.00247 -1849.17672 62.78209 1649.31444 -0.01927 0.00000 0.00000 0.00000 +5 +time= 23.000 (fs) Energy= -8.21246 (Hartree) Temperature= 358.971 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03310 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0.00000 0.00000 + H 0.14558 0.76776 -0.83981 -0.00447 -0.02328 0.02444 -950.35934 1089.00008 -1378.57175 -0.07259 0.00000 0.00000 0.00000 + H -0.01843 0.49308 0.96361 -0.00875 0.00359 0.00112 248.77621 -919.69804 1388.53397 -0.03059 0.00000 0.00000 0.00000 + H 0.80241 -0.67050 0.04699 0.02088 -0.02016 -0.00570 -253.77263 -1322.41985 1365.73740 -0.00121 0.00000 0.00000 0.00000 +5 +time= 25.000 (fs) Energy= -8.21133 (Hartree) Temperature= 202.755 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01769 -0.01684 0.00420 -0.00139 0.03676 -0.02356 780.74055 57.68118 584.66894 0.14351 0.00000 0.00000 0.00000 + H -0.94343 -0.54717 -0.22004 -0.00248 -0.00180 0.00490 -250.76621 1021.05014 -1975.72672 -0.03047 0.00000 0.00000 0.00000 + H 0.13405 0.77077 -0.84318 -0.00103 -0.02429 0.02724 -1153.17287 300.50602 -336.47594 -0.07181 0.00000 0.00000 0.00000 + H -0.02005 0.48920 0.97649 -0.00859 0.00251 -0.00173 -161.91781 -388.30088 1287.54729 -0.03128 0.00000 0.00000 0.00000 + H 0.81036 -0.69013 0.05627 0.01355 -0.01317 -0.00689 794.68988 -1962.63849 928.52520 -0.00996 0.00000 0.00000 0.00000 +5 +time= 26.000 (fs) Energy= -8.21235 (Hartree) Temperature= 231.216 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01000 -0.01113 0.00704 0.00003 0.02103 -0.02005 768.67373 571.02883 284.23820 0.15498 0.00000 0.00000 0.00000 + H -0.94725 -0.53421 -0.23947 0.00298 -0.00028 0.00812 -382.46987 1295.77068 -1943.36880 -0.03378 0.00000 0.00000 0.00000 + H 0.12189 0.76542 -0.83517 0.00313 -0.01973 0.02394 -1215.91236 -534.97264 801.22187 -0.06246 0.00000 0.00000 0.00000 + H -0.02599 0.49015 0.98650 -0.00770 0.00099 -0.00447 -594.62579 95.14984 1001.51623 -0.03254 0.00000 0.00000 0.00000 + H 0.82492 -0.71268 0.06015 0.00160 -0.00202 -0.00757 1455.95979 -2255.78635 387.40236 -0.02621 0.00000 0.00000 0.00000 +5 +time= 27.000 (fs) Energy= -8.21293 (Hartree) Temperature= 296.712 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00236 -0.00192 0.00709 0.00074 0.00047 -0.01100 764.56387 920.90718 4.90339 0.16020 0.00000 0.00000 0.00000 + H -0.94968 -0.51874 -0.25692 0.00731 0.00049 0.01077 -243.17762 1547.02461 -1744.95893 -0.03713 0.00000 0.00000 0.00000 + H 0.11117 0.75294 -0.81730 0.00768 -0.00940 0.01419 -1071.71120 -1247.58416 1786.68833 -0.04508 0.00000 0.00000 0.00000 + H -0.03582 0.49420 0.99237 -0.00620 -0.00049 -0.00643 -982.29657 405.50167 586.95762 -0.03474 0.00000 0.00000 0.00000 + H 0.84024 -0.73368 0.05833 -0.00948 0.00890 -0.00755 1532.16069 -2100.00254 -181.66205 -0.04325 0.00000 0.00000 0.00000 +5 +time= 28.000 (fs) Energy= -8.21225 (Hartree) Temperature= 317.075 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00537 0.00830 0.00528 -0.00063 -0.02157 0.00323 773.06314 1022.59792 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-0.01928 -93.52961 -1411.66326 2242.84414 0.00352 0.00000 0.00000 0.00000 + H -0.06371 0.50212 0.99116 -0.00211 -0.00178 -0.00619 -1501.91375 312.02825 -253.31517 -0.04061 0.00000 0.00000 0.00000 + H 0.85352 -0.75782 0.04072 -0.01874 0.02026 -0.00531 256.47320 -844.57488 -1065.96390 -0.06457 0.00000 0.00000 0.00000 +5 +time= 30.000 (fs) Energy= -8.20988 (Hartree) Temperature= 149.812 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02050 0.02065 0.00296 -0.00749 -0.04754 0.02587 739.89736 394.61651 -28.46064 0.12961 0.00000 0.00000 0.00000 + H -0.93276 -0.47355 -0.27937 0.00564 -0.00319 0.01056 992.89107 1256.06162 -93.34358 -0.03876 0.00000 0.00000 0.00000 + H 0.10999 0.71712 -0.75740 0.01747 0.03298 -0.02943 668.24718 -553.82926 1396.63458 0.01572 0.00000 0.00000 0.00000 + H -0.08001 0.50157 0.98655 0.00014 -0.00125 -0.00374 -1630.36965 -55.21190 -460.79461 -0.04170 0.00000 0.00000 0.00000 + H 0.84665 -0.75911 0.02840 -0.01573 0.01897 -0.00327 -686.69566 -128.55650 -1232.48403 -0.06487 0.00000 0.00000 0.00000 +5 +time= 31.000 (fs) Energy= -8.21143 (Hartree) Temperature= 152.122 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02710 0.01866 0.00576 -0.01156 -0.03574 0.01829 660.31588 -199.17771 279.55944 0.12449 0.00000 0.00000 0.00000 + H -0.92053 -0.46650 -0.27309 0.00067 -0.00540 0.00735 1222.84049 704.79912 627.88096 -0.03411 0.00000 0.00000 0.00000 + H 0.12479 0.72384 -0.75589 0.01604 0.02865 -0.02459 1480.46055 672.44409 150.80351 0.00613 0.00000 0.00000 0.00000 + H -0.09681 0.49642 0.98209 0.00238 -0.00011 -0.00022 -1679.33939 -514.84433 -445.49593 -0.04035 0.00000 0.00000 0.00000 + H 0.83150 -0.75502 0.01644 -0.00756 0.01257 -0.00087 -1515.21314 408.52149 -1196.13101 -0.05615 0.00000 0.00000 0.00000 +5 +time= 32.000 (fs) Energy= -8.21329 (Hartree) Temperature= 271.240 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03239 0.01142 0.01132 -0.01644 -0.00907 0.00060 528.42391 -724.54589 556.07818 0.12392 0.00000 0.00000 0.00000 + H -0.90879 -0.46586 -0.26117 -0.00493 -0.00724 0.00318 1174.04835 64.26836 1192.62938 -0.02782 0.00000 0.00000 0.00000 + H 0.14670 0.74095 -0.76450 0.01185 0.01342 -0.00869 2190.28990 1711.02084 -861.09672 -0.01974 0.00000 0.00000 0.00000 + H -0.11334 0.48744 0.97951 0.00457 0.00119 0.00339 -1653.24195 -898.20892 -257.74304 -0.03745 0.00000 0.00000 0.00000 + H 0.81171 -0.74849 0.00601 0.00492 0.00168 0.00148 -1979.06032 653.28998 -1042.46444 -0.03892 0.00000 0.00000 0.00000 +5 +time= 33.000 (fs) Energy= -8.21291 (Hartree) Temperature= 337.420 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03574 0.00174 0.01778 -0.02217 0.02018 -0.01656 335.50744 -967.23460 645.96455 0.12222 0.00000 0.00000 0.00000 + H -0.90070 -0.47081 -0.24677 -0.00937 -0.00804 -0.00107 808.56821 -494.94603 1439.21875 -0.02215 0.00000 0.00000 0.00000 + H 0.17325 0.76271 -0.77656 0.00627 -0.00352 0.00818 2655.64302 2176.00145 -1206.55799 -0.04714 0.00000 0.00000 0.00000 + H -0.12894 0.47699 0.97946 0.00670 0.00207 0.00599 -1559.67083 -1045.05329 -5.46461 -0.03458 0.00000 0.00000 0.00000 + H 0.79302 -0.74313 -0.00286 0.01849 -0.01067 0.00338 -1869.55196 535.75974 -886.85605 -0.01834 0.00000 0.00000 0.00000 +5 +time= 34.000 (fs) Energy= -8.21098 (Hartree) Temperature= 255.025 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03644 -0.00662 0.02285 -0.02557 0.03995 -0.02721 70.31928 -836.58632 507.48366 0.12167 0.00000 0.00000 0.00000 + H -0.89895 -0.47924 -0.23358 -0.01086 -0.00728 -0.00445 175.52512 -842.96742 1319.96327 -0.01917 0.00000 0.00000 0.00000 + H 0.20125 0.78331 -0.78535 0.00067 -0.01618 0.01989 2799.87409 2059.36990 -878.37598 -0.06587 0.00000 0.00000 0.00000 + H 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0.00000 0.00000 0.00000 +5 +time= 36.000 (fs) Energy= -8.21075 (Hartree) Temperature= 134.827 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02828 -0.00908 0.02291 -0.01475 0.03285 -0.02929 -565.82804 155.66357 -193.09969 0.14160 0.00000 0.00000 0.00000 + H -0.91688 -0.49655 -0.22118 -0.00337 -0.00117 -0.00702 -1218.77534 -797.82267 331.94062 -0.02328 0.00000 0.00000 0.00000 + H 0.24969 0.80661 -0.77748 -0.00756 -0.02411 0.02478 2216.14572 790.38438 884.26172 -0.07150 0.00000 0.00000 0.00000 + H -0.16414 0.46193 0.98916 0.01144 -0.00032 0.00370 -912.44025 -86.11031 391.31260 -0.03056 0.00000 0.00000 0.00000 + H 0.79134 -0.75880 -0.02550 0.01414 -0.00722 0.00779 996.54448 -1046.17427 -713.57740 -0.01625 0.00000 0.00000 0.00000 +5 +time= 37.000 (fs) Energy= -8.21203 (Hartree) Temperature= 240.942 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02028 -0.00270 0.01703 -0.00570 0.01407 -0.02197 -799.24734 638.57636 -588.39688 0.15457 0.00000 0.00000 0.00000 + H -0.93247 -0.50168 -0.22403 0.00296 0.00287 -0.00671 -1558.87667 -512.69698 -285.89634 -0.02901 0.00000 0.00000 0.00000 + H 0.26652 0.80611 -0.75911 -0.00912 -0.01960 0.01880 1682.52580 -49.76950 1836.99430 -0.06113 0.00000 0.00000 0.00000 + H -0.16935 0.46437 0.99218 0.01177 -0.00219 0.00082 -520.94830 243.78892 302.33602 -0.03100 0.00000 0.00000 0.00000 + H 0.80663 -0.76941 -0.03155 0.00009 0.00486 0.00901 1528.73096 -1060.48251 -604.81308 -0.03344 0.00000 0.00000 0.00000 +5 +time= 38.000 (fs) Energy= -8.21261 (Hartree) Temperature= 356.280 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01110 0.00642 0.00789 0.00030 -0.00755 -0.00890 -918.52939 911.72968 -913.65789 0.16016 0.00000 0.00000 0.00000 + H -0.94758 -0.50328 -0.23253 0.00836 0.00639 -0.00601 -1511.65571 -160.61073 -849.48446 -0.03572 0.00000 0.00000 0.00000 + H 0.27798 0.79807 -0.73371 -0.00817 -0.00916 0.00735 1146.71156 -804.35743 2540.05630 -0.04299 0.00000 0.00000 0.00000 + H -0.16970 0.46786 0.99331 0.01119 -0.00391 -0.00191 -34.72266 348.85806 112.50205 -0.03298 0.00000 0.00000 0.00000 + H 0.82110 -0.77553 -0.03549 -0.01165 0.01420 0.00941 1446.75561 -612.73236 -394.31362 -0.04847 0.00000 0.00000 0.00000 +5 +time= 39.000 (fs) Energy= -8.21204 (Hartree) Temperature= 392.371 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00164 0.01555 -0.00305 0.00229 -0.02898 0.00864 -945.35811 913.52672 -1093.65318 0.15547 0.00000 0.00000 0.00000 + H -0.95888 -0.50145 -0.24541 0.01138 0.00866 -0.00534 -1129.99299 183.61778 -1288.45776 -0.04193 0.00000 0.00000 0.00000 + H 0.28522 0.78578 -0.70597 -0.00447 0.00642 -0.00837 723.45213 -1229.31839 2773.54907 -0.01903 0.00000 0.00000 0.00000 + H -0.16478 0.46973 0.99210 0.00963 -0.00502 -0.00380 492.26642 187.08798 -120.25847 -0.03609 0.00000 0.00000 0.00000 + H 0.82963 -0.77438 -0.03620 -0.01879 0.01888 0.00884 853.00740 115.20073 -70.80427 -0.05842 0.00000 0.00000 0.00000 +5 +time= 40.000 (fs) Energy= -8.21089 (Hartree) Temperature= 327.074 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00763 0.02187 -0.01368 0.00200 -0.04528 0.02559 -927.83965 631.64868 -1063.05532 0.14361 0.00000 0.00000 0.00000 + H -0.96450 -0.49698 -0.26099 0.01122 0.00921 -0.00494 -561.61902 446.44384 -1557.40077 -0.04579 0.00000 0.00000 0.00000 + H 0.29039 0.77496 -0.68227 0.00057 0.02247 -0.02367 517.20638 -1082.00204 2370.34404 0.00338 0.00000 0.00000 0.00000 + H -0.15497 0.46748 0.98902 0.00713 -0.00519 -0.00435 980.28531 -224.79130 -308.81933 -0.03898 0.00000 0.00000 0.00000 + H 0.82903 -0.76556 -0.03256 -0.02088 0.01871 0.00739 -59.40269 881.98571 364.00265 -0.06222 0.00000 0.00000 0.00000 +5 +time= 41.000 (fs) Energy= -8.21090 (Hartree) Temperature= 239.861 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01667 0.02298 -0.02174 0.00315 -0.04768 0.03376 -903.70153 110.50107 -806.10562 0.13270 0.00000 0.00000 0.00000 + H -0.96441 -0.49131 -0.27751 0.00763 0.00784 -0.00494 8.40363 567.24042 -1652.20345 -0.04564 0.00000 0.00000 0.00000 + H 0.29605 0.77183 -0.66860 0.00330 0.03011 -0.03061 566.38267 -312.88769 1366.65938 0.01176 0.00000 0.00000 0.00000 + H -0.14143 0.45931 0.98532 0.00384 -0.00425 -0.00338 1354.63171 -817.06905 -369.94080 -0.04007 0.00000 0.00000 0.00000 + H 0.81832 -0.75083 -0.02371 -0.01787 0.01386 0.00527 -1070.69826 1472.76763 884.70163 -0.05875 0.00000 0.00000 0.00000 +5 +time= 42.000 (fs) Energy= -8.21263 (Hartree) Temperature= 256.217 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02538 0.01790 -0.02575 0.00769 -0.03103 0.02893 -870.88500 -507.09169 -400.86435 0.12769 0.00000 0.00000 0.00000 + H -0.96034 -0.48594 -0.29386 0.00123 0.00479 -0.00533 407.71889 536.69870 -1634.59215 -0.04119 0.00000 0.00000 0.00000 + H 0.30359 0.77934 -0.66731 0.00087 0.02379 -0.02505 753.95571 751.50521 129.65983 -0.00062 0.00000 0.00000 0.00000 + H -0.12571 0.44482 0.98261 -0.00001 -0.00226 -0.00113 1571.95355 -1449.34433 -270.49834 -0.03875 0.00000 0.00000 0.00000 + H 0.79899 -0.73341 -0.00955 -0.00970 0.00459 0.00269 -1933.58280 1742.72025 1415.53445 -0.04713 0.00000 0.00000 0.00000 +5 +time= 43.000 (fs) Energy= -8.21380 (Hartree) Temperature= 356.819 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03331 0.00797 -0.02574 0.01264 -0.00175 0.01589 -793.47135 -993.63480 0.93838 0.12490 0.00000 0.00000 0.00000 + H -0.95516 -0.48174 -0.31007 -0.00618 0.00104 -0.00579 517.99311 420.37936 -1621.17954 -0.03446 0.00000 0.00000 0.00000 + H 0.31207 0.79508 -0.67554 -0.00505 0.00820 -0.01167 848.07631 1573.11600 -823.01270 -0.02620 0.00000 0.00000 0.00000 + H -0.10945 0.42560 0.98217 -0.00410 0.00044 0.00170 1625.69487 -1921.46323 -44.58836 -0.03564 0.00000 0.00000 0.00000 + H 0.77527 -0.71720 0.00881 0.00276 -0.00801 -0.00005 -2371.43957 1620.78482 1836.05026 -0.02860 0.00000 0.00000 0.00000 +5 +time= 44.000 (fs) Energy= -8.21258 (Hartree) Temperature= 377.813 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03984 -0.00356 -0.02304 0.01450 0.02712 0.00236 -652.31737 -1152.82974 269.42282 0.12093 0.00000 0.00000 0.00000 + H -0.95209 -0.47848 -0.32718 -0.01167 -0.00193 -0.00562 306.57967 325.90385 -1710.92322 -0.02905 0.00000 0.00000 0.00000 + H 0.31901 0.81344 -0.68754 -0.01061 -0.00779 0.00190 693.51816 1836.27648 -1200.06095 -0.05114 0.00000 0.00000 0.00000 + H -0.09424 0.40506 0.98458 -0.00804 0.00322 0.00413 1520.97104 -2054.72843 241.27206 -0.03195 0.00000 0.00000 0.00000 + H 0.75374 -0.70636 0.02923 0.01590 -0.02058 -0.00267 -2153.38021 1084.41173 2042.35588 -0.00879 0.00000 0.00000 0.00000 +5 +time= 45.000 (fs) Energy= -8.21036 (Hartree) Temperature= 263.408 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04456 -0.01286 -0.01942 0.01462 0.04423 -0.00751 -472.08529 -929.94323 362.56569 0.12021 0.00000 0.00000 0.00000 + H -0.95355 -0.47502 -0.34631 -0.01264 -0.00290 -0.00397 -145.80017 346.56272 -1912.98401 -0.02775 0.00000 0.00000 0.00000 + H 0.32196 0.82917 -0.69783 -0.01361 -0.01904 0.01155 294.91296 1573.33072 -1029.51282 -0.06693 0.00000 0.00000 0.00000 + H -0.08172 0.38716 0.98985 -0.01140 0.00534 0.00520 1252.02097 -1789.09727 527.52846 -0.02859 0.00000 0.00000 0.00000 + H 0.74119 -0.70448 0.04923 0.02315 -0.02750 -0.00518 -1255.59112 187.76283 1999.67052 0.00305 0.00000 0.00000 0.00000 +5 +time= 46.000 (fs) Energy= -8.20954 (Hartree) Temperature= 138.839 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04738 -0.01713 -0.01633 0.01655 0.04480 -0.01233 -281.82675 -427.53629 309.30787 0.12821 0.00000 0.00000 0.00000 + H -0.95994 -0.46975 -0.36771 -0.00866 -0.00180 -0.00055 -639.58960 526.27031 -2140.66614 -0.03071 0.00000 0.00000 0.00000 + H 0.31951 0.83879 -0.70272 -0.01375 -0.02433 0.01642 -244.71829 961.62482 -488.37614 -0.07189 0.00000 0.00000 0.00000 + H -0.07347 0.37506 0.99747 -0.01379 0.00621 0.00431 825.13337 -1210.79948 761.78180 -0.02623 0.00000 0.00000 0.00000 + H 0.74131 -0.71294 0.06650 0.01975 -0.02473 -0.00780 11.97729 -846.26037 1727.60961 0.00062 0.00000 0.00000 0.00000 +5 +time= 47.000 (fs) Energy= -8.21038 (Hartree) Temperature= 120.215 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04811 -0.01554 -0.01463 0.02017 0.03191 -0.01183 -73.60360 159.06481 169.45832 0.14258 0.00000 0.00000 0.00000 + H -0.96924 -0.46134 -0.39038 -0.00168 0.00038 0.00405 -929.36198 840.99116 -2266.77288 -0.03610 0.00000 0.00000 0.00000 + H 0.31167 0.84045 -0.70042 -0.01130 -0.02373 0.01666 -783.89982 166.67641 229.30100 -0.06724 0.00000 0.00000 0.00000 + H -0.07059 0.36998 1.00634 -0.01499 0.00568 0.00155 288.20849 -507.97513 887.18860 -0.02563 0.00000 0.00000 0.00000 + H 0.75257 -0.72962 0.07909 0.00788 -0.01407 -0.01037 1126.03273 -1668.20244 1259.15901 -0.01362 0.00000 0.00000 0.00000 +5 +time= 48.000 (fs) Energy= -8.21142 (Hartree) Temperature= 186.586 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04636 -0.00915 -0.01451 0.02186 0.01196 -0.00625 175.72494 638.94353 11.60717 0.15522 0.00000 0.00000 0.00000 + H -0.97775 -0.44926 -0.41225 0.00541 0.00235 0.00862 -850.85524 1208.83735 -2187.02184 -0.04186 0.00000 0.00000 0.00000 + H 0.29987 0.83388 -0.69100 -0.00645 -0.01719 0.01222 -1179.63550 -657.91682 942.24879 -0.05420 0.00000 0.00000 0.00000 + H -0.07344 0.37113 1.01491 -0.01497 0.00411 -0.00232 -284.79123 115.47716 857.17471 -0.02734 0.00000 0.00000 0.00000 + H 0.76942 -0.74986 0.08552 -0.00581 -0.00109 -0.01220 1685.09740 -2024.02717 642.93762 -0.03182 0.00000 0.00000 0.00000 +5 +time= 49.000 (fs) Energy= -8.21156 (Hartree) Temperature= 251.135 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04178 -0.00026 -0.01548 0.01921 -0.01033 0.00384 457.32809 889.72794 -96.32133 0.15942 0.00000 0.00000 0.00000 + H -0.98172 -0.43398 -0.43079 0.01039 0.00323 0.01204 -397.67253 1527.24631 -1854.42830 -0.04657 0.00000 0.00000 0.00000 + H 0.28674 0.82075 -0.67633 0.00060 -0.00475 0.00311 -1313.30387 -1312.09696 1466.89702 -0.03387 0.00000 0.00000 0.00000 + H -0.08178 0.37629 1.02155 -0.01384 0.00214 -0.00612 -834.72131 515.89863 663.97992 -0.03120 0.00000 0.00000 0.00000 + H 0.78537 -0.76876 0.08513 -0.01633 0.00976 -0.01277 1595.73685 -1889.87416 -38.84124 -0.04778 0.00000 0.00000 0.00000 +5 +time= 50.000 (fs) Energy= -8.21074 (Hartree) Temperature= 256.096 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03453 0.00832 -0.01640 0.01278 -0.03139 0.01643 724.98879 858.19104 -92.02656 0.15378 0.00000 0.00000 0.00000 + H -0.97874 -0.41698 -0.44360 0.01212 0.00273 0.01357 298.83656 1700.43012 -1281.06705 -0.04907 0.00000 0.00000 0.00000 + H 0.27570 0.80530 -0.66018 0.00879 0.01165 -0.00914 -1103.88505 -1545.63040 1615.04799 -0.00981 0.00000 0.00000 0.00000 + H -0.09514 0.38259 1.02508 -0.01179 0.00039 -0.00876 -1335.85384 630.34908 352.97530 -0.03610 0.00000 0.00000 0.00000 + H 0.79520 -0.78286 0.07832 -0.02187 0.01660 -0.01200 982.93344 -1410.17358 -681.03449 -0.05880 0.00000 0.00000 0.00000 +5 +time= 51.000 (fs) Energy= -8.21013 (Hartree) Temperature= 214.350 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02527 0.01376 -0.01573 0.00560 -0.04489 0.02623 926.17876 543.06250 67.24109 0.14323 0.00000 0.00000 0.00000 + H -0.96831 -0.40044 -0.44887 0.01031 0.00094 0.01289 1042.98598 1654.30802 -526.69316 -0.04813 0.00000 0.00000 0.00000 + H 0.27039 0.79363 -0.64756 0.01540 0.02577 -0.01953 -530.90820 -1166.78411 1262.13448 0.00879 0.00000 0.00000 0.00000 + H -0.11294 0.38723 1.02521 -0.00905 -0.00072 -0.00947 -1779.29678 463.56663 12.84689 -0.04026 0.00000 0.00000 0.00000 + H 0.79573 -0.79073 0.06647 -0.02221 0.01883 -0.01002 53.08675 -786.39628 -1185.64352 -0.06363 0.00000 0.00000 0.00000 +5 +time= 52.000 (fs) Energy= -8.21131 (Hartree) Temperature= 221.194 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01490 0.01390 -0.01203 0.00077 -0.04240 0.02639 1037.00062 14.13685 369.35401 0.13536 0.00000 0.00000 0.00000 + H -0.95191 -0.38680 -0.44588 0.00527 -0.00179 0.00997 1639.67868 1363.57471 298.96243 -0.04297 0.00000 0.00000 0.00000 + H 0.27348 0.79118 -0.64259 0.01719 0.02918 -0.02129 308.99034 -245.51502 496.69289 0.01067 0.00000 0.00000 0.00000 + H -0.13445 0.38808 1.02259 -0.00588 -0.00104 -0.00795 -2151.79261 85.23427 -262.19733 -0.04221 0.00000 0.00000 0.00000 + H 0.78613 -0.79278 0.05153 -0.01731 0.01602 -0.00706 -959.89925 -205.65210 -1493.82798 -0.06085 0.00000 0.00000 0.00000 +5 +time= 53.000 (fs) Energy= -8.21376 (Hartree) Temperature= 350.238 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00416 0.00833 -0.00484 -0.00188 -0.02189 0.01553 1074.01251 -556.96776 718.81991 0.13186 0.00000 0.00000 0.00000 + H -0.93255 -0.37793 -0.43558 -0.00199 -0.00483 0.00522 1936.07985 886.64169 1030.02227 -0.03436 0.00000 0.00000 0.00000 + H 0.28536 0.79916 -0.64573 0.01352 0.01966 -0.01277 1187.23965 798.45320 -313.85916 -0.00648 0.00000 0.00000 0.00000 + H -0.15869 0.38447 1.01841 -0.00250 -0.00070 -0.00452 -2424.10415 -360.91402 -418.08935 -0.04172 0.00000 0.00000 0.00000 + H 0.76823 -0.79090 0.03541 -0.00713 0.00776 -0.00344 -1790.31346 188.64374 -1611.63355 -0.04929 0.00000 0.00000 0.00000 +5 +time= 54.000 (fs) Energy= -8.21466 (Hartree) Temperature= 500.420 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00650 -0.00109 0.00492 -0.00566 0.00854 -0.00027 1066.35312 -941.69512 976.56167 0.12752 0.00000 0.00000 0.00000 + H -0.91413 -0.37432 -0.42076 -0.00941 -0.00729 -0.00033 1842.03156 361.08700 1482.32882 -0.02493 0.00000 0.00000 0.00000 + H 0.30391 0.81397 -0.65329 0.00706 0.00388 0.00044 1855.04724 1481.38872 -755.90265 -0.03262 0.00000 0.00000 0.00000 + H -0.18434 0.37759 1.01387 0.00094 -0.00004 -0.00008 -2564.62077 -688.48637 -453.68773 -0.03972 0.00000 0.00000 0.00000 + H 0.74667 -0.78808 0.01942 0.00707 -0.00505 0.00021 -2156.40168 281.26233 -1599.40641 -0.03025 0.00000 0.00000 0.00000 +5 +time= 55.000 (fs) Energy= -8.21286 (Hartree) Temperature= 498.172 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01664 -0.01080 0.01541 -0.01189 0.03642 -0.01428 1013.67567 -971.21053 1049.13024 0.12094 0.00000 0.00000 0.00000 + H -0.90061 -0.37490 -0.40534 -0.01418 -0.00825 -0.00511 1352.09217 -57.86858 1542.36948 -0.01805 0.00000 0.00000 0.00000 + H 0.32568 0.83016 -0.65998 0.00078 -0.01037 0.01193 2177.46960 1618.81953 -668.46865 -0.05536 0.00000 0.00000 0.00000 + H -0.20998 0.37004 1.00997 0.00436 0.00045 0.00420 -2564.10686 -754.67035 -390.18737 -0.03713 0.00000 0.00000 0.00000 + H 0.72815 -0.78836 0.00415 0.02089 -0.01818 0.00323 -1851.57173 -27.40337 -1526.91967 -0.01039 0.00000 0.00000 0.00000 +5 +time= 56.000 (fs) Energy= -8.21046 (Hartree) Temperature= 341.655 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02553 -0.01701 0.02470 -0.01710 0.05053 -0.02404 889.37627 -621.05121 928.72685 0.11886 0.00000 0.00000 0.00000 + H -0.89482 -0.37753 -0.39302 -0.01407 -0.00721 -0.00774 579.18328 -262.33347 1231.24480 -0.01585 0.00000 0.00000 0.00000 + H 0.34715 0.84333 -0.66146 -0.00383 -0.01945 0.01891 2146.50021 1317.09910 -148.31780 -0.06837 0.00000 0.00000 0.00000 + H -0.23437 0.36471 1.00747 0.00764 0.00039 0.00720 -2439.11730 -532.93582 -250.17476 -0.03422 0.00000 0.00000 0.00000 + H 0.71907 -0.79557 -0.01025 0.02726 -0.02413 0.00561 -907.92774 -721.68200 -1439.67088 -0.00042 0.00000 0.00000 0.00000 +5 +time= 57.000 (fs) Energy= -8.20980 (Hartree) Temperature= 200.841 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03245 -0.01722 0.03130 -0.01770 0.04593 -0.02957 691.22198 -20.83603 659.70723 0.12680 0.00000 0.00000 0.00000 + H -0.89724 -0.37980 -0.38621 -0.00897 -0.00445 -0.00786 -242.51491 -226.97606 681.69050 -0.01824 0.00000 0.00000 0.00000 + H 0.36551 0.85089 -0.65535 -0.00639 -0.02273 0.02106 1836.54242 755.66127 611.31113 -0.07088 0.00000 0.00000 0.00000 + H -0.25640 0.36348 1.00678 0.01063 -0.00038 0.00829 -2202.94244 -123.71087 -68.99571 -0.03130 0.00000 0.00000 0.00000 + H 0.72210 -0.81080 -0.02367 0.02232 -0.01824 0.00800 302.84947 -1522.90372 -1341.96361 -0.00639 0.00000 0.00000 0.00000 +5 +time= 58.000 (fs) Energy= -8.21048 (Hartree) Temperature= 186.210 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03708 -0.01116 0.03427 -0.01552 0.02716 -0.03050 463.59524 605.95704 297.51675 0.14077 0.00000 0.00000 0.00000 + H -0.90567 -0.37992 -0.38566 -0.00099 -0.00082 -0.00620 -842.53378 -12.03825 54.90960 -0.02370 0.00000 0.00000 0.00000 + H 0.37924 0.85162 -0.64123 -0.00672 -0.02030 0.01861 1372.95231 73.07531 1411.34910 -0.06414 0.00000 0.00000 0.00000 + H -0.27485 0.36640 1.00776 0.01321 -0.00179 0.00743 -1844.60854 292.06037 97.78486 -0.02948 0.00000 0.00000 0.00000 + H 0.73459 -0.83074 -0.03562 0.00990 -0.00417 0.01058 1249.17019 -1994.04263 -1195.30561 -0.02345 0.00000 0.00000 0.00000 +5 +time= 59.000 (fs) Energy= -8.21083 (Hartree) Temperature= 242.781 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03959 -0.00064 0.03328 -0.01469 0.00240 -0.02564 251.23119 1052.17852 -99.38767 0.15183 0.00000 0.00000 0.00000 + H -0.91611 -0.37714 -0.39088 0.00701 0.00267 -0.00393 -1044.45594 277.34717 -522.02762 -0.03049 0.00000 0.00000 0.00000 + H 0.38823 0.84564 -0.62058 -0.00448 -0.01209 0.01162 898.82218 -598.25926 2065.02600 -0.04934 0.00000 0.00000 0.00000 + H -0.28835 0.37175 1.00969 0.01518 -0.00349 0.00512 -1350.50031 535.37648 193.77370 -0.02998 0.00000 0.00000 0.00000 + H 0.75054 -0.84953 -0.04512 -0.00308 0.01051 0.01273 1594.29916 -1878.72343 -950.09620 -0.04203 0.00000 0.00000 0.00000 +5 +time= 60.000 (fs) Energy= -8.21011 (Hartree) Temperature= 268.854 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04014 0.01137 0.02868 -0.01716 -0.02281 -0.01478 54.87785 1200.96470 -460.20504 0.15428 0.00000 0.00000 0.00000 + H -0.92451 -0.37170 -0.40059 0.01281 0.00534 -0.00198 -839.65015 544.23975 -971.35817 -0.03706 0.00000 0.00000 0.00000 + H 0.39369 0.83500 -0.59663 0.00042 0.00149 0.00063 545.91568 -1063.72753 2395.05233 -0.02812 0.00000 0.00000 0.00000 + H -0.29579 0.37675 1.01163 0.01626 -0.00502 0.00221 -743.96450 499.54743 193.94086 -0.03290 0.00000 0.00000 0.00000 + H 0.76367 -0.86188 -0.05092 -0.01240 0.02093 0.01379 1313.76440 -1235.16309 -579.79724 -0.05620 0.00000 0.00000 0.00000 +5 +time= 61.000 (fs) Energy= -8.20892 (Hartree) Temperature= 224.390 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03854 0.02157 0.02161 -0.02140 -0.04396 -0.00075 -160.11776 1019.79999 -706.49177 0.14852 0.00000 0.00000 0.00000 + H -0.92806 -0.36451 -0.41315 0.01519 0.00677 -0.00096 -355.16369 718.71018 -1255.55157 -0.04182 0.00000 0.00000 0.00000 + H 0.39794 0.82413 -0.57407 0.00686 0.01731 -0.01168 425.63404 -1086.98143 2256.00530 -0.00557 0.00000 0.00000 0.00000 + H -0.29668 0.37837 1.01286 0.01620 -0.00592 -0.00034 -88.42397 162.50605 122.42180 -0.03694 0.00000 0.00000 0.00000 + H 0.76932 -0.86488 -0.05176 -0.01691 0.02564 0.01357 564.67582 -299.97747 -83.70358 -0.06418 0.00000 0.00000 0.00000 +5 +time= 62.000 (fs) Energy= -8.20889 (Hartree) Temperature= 162.306 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03430 0.02697 0.01378 -0.02345 -0.05363 0.01032 -424.18037 540.36084 -783.07996 0.14056 0.00000 0.00000 0.00000 + H -0.92587 -0.35696 -0.42692 0.01366 0.00674 -0.00114 218.70919 755.41623 -1377.66653 -0.04312 0.00000 0.00000 0.00000 + H 0.40387 0.81874 -0.55785 0.01156 0.02805 -0.01967 592.29815 -538.68115 1622.16763 0.00796 0.00000 0.00000 0.00000 + H -0.29131 0.37407 1.01324 0.01478 -0.00588 -0.00179 536.51751 -429.74846 37.77412 -0.04016 0.00000 0.00000 0.00000 + H 0.76491 -0.85825 -0.04658 -0.01663 0.02456 0.01217 -441.08198 663.10448 517.06614 -0.06524 0.00000 0.00000 0.00000 +5 +time= 63.000 (fs) Energy= -8.21116 (Hartree) Temperature= 200.488 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02703 0.02576 0.00677 -0.01960 -0.04473 0.01310 -726.68189 -121.04536 -700.60450 0.13621 0.00000 0.00000 0.00000 + H -0.91896 -0.35044 -0.44088 0.00826 0.00521 -0.00262 691.48519 651.42637 -1396.23173 -0.03993 0.00000 0.00000 0.00000 + H 0.41350 0.82277 -0.55081 0.01083 0.02656 -0.01851 963.55328 402.66932 704.29510 0.00319 0.00000 0.00000 0.00000 + H -0.28065 0.36245 1.01318 0.01198 -0.00480 -0.00179 1066.47654 -1162.78093 -5.53113 -0.04126 0.00000 0.00000 0.00000 + H 0.75025 -0.84387 -0.03494 -0.01152 0.01767 0.00977 -1466.35006 1438.12485 1164.89453 -0.05820 0.00000 0.00000 0.00000 +5 +time= 64.000 (fs) Energy= -8.21407 (Hartree) Temperature= 371.227 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01697 0.01823 0.00134 -0.01092 -0.01879 0.00859 -1006.78507 -752.63963 -543.63770 0.13359 0.00000 0.00000 0.00000 + H -0.90988 -0.34577 -0.45514 -0.00005 0.00248 -0.00513 907.97805 467.21379 -1425.84674 -0.03302 0.00000 0.00000 0.00000 + H 0.42659 0.83548 -0.55180 0.00465 0.01380 -0.00966 1308.77576 1270.93298 -98.83160 -0.01786 0.00000 0.00000 0.00000 + H -0.26596 0.34394 1.01331 0.00795 -0.00276 -0.00052 1468.88540 -1850.43749 12.80645 -0.04022 0.00000 0.00000 0.00000 + H 0.72788 -0.82514 -0.01734 -0.00164 0.00522 0.00665 -2237.06932 1873.01966 1759.95409 -0.04249 0.00000 0.00000 0.00000 +5 +time= 65.000 (fs) Energy= -8.21473 (Hartree) Temperature= 523.723 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00501 0.00701 -0.00279 -0.00212 0.01373 0.00212 -1195.50915 -1122.11434 -412.39773 0.12742 0.00000 0.00000 0.00000 + H -0.90216 -0.34272 -0.47101 -0.00890 -0.00062 -0.00775 771.85719 304.72934 -1587.14395 -0.02529 0.00000 0.00000 0.00000 + H 0.44066 0.85219 -0.55657 -0.00335 -0.00239 0.00096 1406.84999 1671.23945 -476.96600 -0.04339 0.00000 0.00000 0.00000 + H -0.24865 0.32111 1.01417 0.00306 -0.00007 0.00139 1730.88610 -2283.49038 86.08560 -0.03783 0.00000 0.00000 0.00000 + H 0.70320 -0.80661 0.00463 0.01131 -0.01063 0.00326 -2467.98946 1852.97374 2196.51812 -0.02091 0.00000 0.00000 0.00000 +5 +time= 66.000 (fs) Energy= -8.21292 (Hartree) Temperature= 509.098 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00768 -0.00392 -0.00636 0.00444 0.03958 -0.00309 -1269.18006 -1093.57659 -356.97341 0.12000 0.00000 0.00000 0.00000 + H -0.89939 -0.34020 -0.49030 -0.01480 -0.00290 -0.00887 277.18692 252.51126 -1928.66259 -0.02065 0.00000 0.00000 0.00000 + H 0.45255 0.86757 -0.56040 -0.00979 -0.01539 0.00895 1189.25473 1538.29981 -383.10406 -0.06273 0.00000 0.00000 0.00000 + H -0.23034 0.29789 1.01621 -0.00215 0.00277 0.00304 1831.31361 -2321.15385 203.94926 -0.03462 0.00000 0.00000 0.00000 + H 0.68339 -0.79347 0.02880 0.02230 -0.02405 -0.00005 -1980.79774 1314.43400 2416.80462 -0.00199 0.00000 0.00000 0.00000 +5 +time= 67.000 (fs) Energy= -8.21120 (Hartree) Temperature= 381.484 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02014 -0.01085 -0.01011 0.01085 0.04882 -0.00610 -1246.09634 -693.08670 -375.76207 0.12021 0.00000 0.00000 0.00000 + H -0.90380 -0.33668 -0.51410 -0.01500 -0.00349 -0.00697 -441.30989 351.89092 -2379.52977 -0.02160 0.00000 0.00000 0.00000 + H 0.45977 0.87785 -0.55987 -0.01331 -0.02270 0.01302 722.30866 1027.45849 52.77857 -0.07162 0.00000 0.00000 0.00000 + H -0.21290 0.27836 1.01972 -0.00707 0.00511 0.00353 1743.91163 -1953.87512 350.95182 -0.03092 0.00000 0.00000 0.00000 + H 0.67460 -0.78971 0.05301 0.02455 -0.02769 -0.00348 -878.91987 375.17401 2421.19964 0.00394 0.00000 0.00000 0.00000 +5 +time= 68.000 (fs) Energy= -8.21112 (Hartree) Temperature= 300.910 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03152 -0.01179 -0.01456 0.01842 0.03997 -0.00607 -1137.51151 -93.57259 -444.35031 0.13137 0.00000 0.00000 0.00000 + H -0.91494 -0.33087 -0.54185 -0.00957 -0.00243 -0.00188 -1114.23666 581.27209 -2775.56510 -0.02771 0.00000 0.00000 0.00000 + H 0.46115 0.88097 -0.55333 -0.01374 -0.02406 0.01326 137.89583 312.07712 653.67080 -0.07017 0.00000 0.00000 0.00000 + H -0.19818 0.26525 1.02457 -0.01112 0.00642 0.00224 1472.04048 -1310.74495 485.14744 -0.02771 0.00000 0.00000 0.00000 + H 0.67857 -0.79561 0.07520 0.01611 -0.01982 -0.00751 397.33695 -589.50958 2218.66513 -0.00578 0.00000 0.00000 0.00000 +5 +time= 69.000 (fs) Energy= -8.21152 (Hartree) Temperature= 306.858 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04086 -0.00705 -0.01982 0.02420 0.01994 -0.00222 -933.87820 473.59466 -526.67028 0.14650 0.00000 0.00000 0.00000 + H -0.92954 -0.32221 -0.57121 -0.00130 -0.00057 0.00488 -1459.80385 865.37807 -2936.16737 -0.03649 0.00000 0.00000 0.00000 + H 0.45708 0.87625 -0.54078 -0.01100 -0.01953 0.00995 -407.76810 -472.26477 1255.43034 -0.05972 0.00000 0.00000 0.00000 + H -0.18756 0.25926 1.02999 -0.01403 0.00652 -0.00075 1061.28606 -598.74105 542.24410 -0.02647 0.00000 0.00000 0.00000 + H 0.69182 -0.80730 0.09322 0.00223 -0.00627 -0.01175 1325.26787 -1168.74709 1802.16021 -0.02381 0.00000 0.00000 0.00000 +5 +time= 70.000 (fs) Energy= -8.21087 (Hartree) Temperature= 312.283 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04731 0.00124 -0.02558 0.02495 -0.00386 0.00540 -644.99534 829.48081 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0.10696 -0.02284 0.01774 -0.01702 601.88894 -269.24479 -279.75889 -0.06029 0.00000 0.00000 0.00000 +5 +time= 73.000 (fs) Energy= -8.20771 (Hartree) Temperature= 59.116 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04916 0.01798 -0.03588 0.00951 -0.04806 0.02886 171.79013 140.63051 -101.59679 0.14094 0.00000 0.00000 0.00000 + H -0.94354 -0.27648 -0.63776 0.01066 0.00116 0.01467 769.30498 1003.11641 -358.81198 -0.05420 0.00000 0.00000 0.00000 + H 0.44133 0.82801 -0.47569 0.01663 0.02823 -0.01823 373.03559 -697.66673 1188.49878 0.01044 0.00000 0.00000 0.00000 + H -0.20017 0.26952 1.03336 -0.01501 0.00240 -0.00967 -1243.23278 266.42126 -347.99182 -0.03708 0.00000 0.00000 0.00000 + H 0.72384 -0.82767 0.09756 -0.02165 0.01614 -0.01537 -371.45267 283.75436 -940.36391 -0.06010 0.00000 0.00000 0.00000 +5 +time= 74.000 (fs) Energy= -8.21055 (Hartree) Temperature= 143.638 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04601 0.01322 -0.03327 0.01132 -0.03378 0.02519 315.38577 -475.72394 260.49883 0.13702 0.00000 0.00000 0.00000 + H -0.92952 -0.26999 -0.63172 0.00459 -0.00053 0.00960 1401.52552 648.94778 604.19365 -0.04753 0.00000 0.00000 0.00000 + H 0.45431 0.83077 -0.47034 0.01277 0.02290 -0.01492 1297.84443 275.28543 535.52691 0.00013 0.00000 0.00000 0.00000 + H -0.21906 0.26921 1.02750 -0.01313 0.00194 -0.00744 -1888.61350 -30.51611 -586.52676 -0.03734 0.00000 0.00000 0.00000 + H 0.71045 -0.82102 0.08292 -0.01542 0.00939 -0.01217 -1339.93344 664.93777 -1463.21329 -0.05228 0.00000 0.00000 0.00000 +5 +time= 75.000 (fs) Energy= -8.21343 (Hartree) Temperature= 349.112 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04143 0.00333 -0.02716 0.01526 -0.00565 0.01649 458.09710 -989.13131 610.71501 0.13298 0.00000 0.00000 0.00000 + H -0.91224 -0.26743 -0.61849 -0.00386 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0.00056 0.00000 0.00000 0.00000 +5 +time= 78.000 (fs) Energy= -8.21137 (Hartree) Temperature= 394.472 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01619 -0.02331 0.00202 0.00738 0.05487 -0.00797 1028.08001 -463.62199 1037.64124 0.12015 0.00000 0.00000 0.00000 + H -0.87791 -0.26952 -0.57771 -0.01433 -0.00266 -0.01197 545.43447 -14.13667 975.04371 -0.01806 0.00000 0.00000 0.00000 + H 0.53601 0.87199 -0.46596 -0.01653 -0.02139 0.01049 1646.44181 658.52601 448.97403 -0.06992 0.00000 0.00000 0.00000 + H -0.33475 0.26074 1.00288 0.00117 -0.00113 0.00506 -3149.73809 108.55282 -417.66428 -0.03471 0.00000 0.00000 0.00000 + H 0.65087 -0.82577 0.00314 0.02236 -0.02962 0.00437 -334.42104 -1399.93440 -2019.26392 0.00254 0.00000 0.00000 0.00000 +5 +time= 79.000 (fs) Energy= -8.21222 (Hartree) Temperature= 394.930 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00469 -0.02098 0.01171 0.00417 0.04166 -0.01384 1149.93873 233.22543 968.45506 0.13354 0.00000 0.00000 0.00000 + H -0.87864 -0.26627 -0.57423 -0.00692 -0.00015 -0.00922 -73.08344 325.40424 348.19468 -0.02220 0.00000 0.00000 0.00000 + H 0.54526 0.87276 -0.45668 -0.01604 -0.02081 0.01068 924.41516 77.44149 927.68292 -0.06632 0.00000 0.00000 0.00000 + H -0.36496 0.26598 1.00078 0.00570 -0.00311 0.00497 -3021.01364 524.27148 -210.80936 -0.03361 0.00000 0.00000 0.00000 + H 0.65941 -0.84974 -0.01540 0.01310 -0.01757 0.00737 853.63685 -2397.16144 -1853.87193 -0.01141 0.00000 0.00000 0.00000 +5 +time= 80.000 (fs) Energy= -8.21282 (Hartree) Temperature= 470.058 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00755 -0.01254 0.01988 -0.00090 0.01731 -0.01739 1224.70897 844.13713 816.77957 0.14859 0.00000 0.00000 0.00000 + H -0.88227 -0.25870 -0.57626 0.00268 0.00248 -0.00453 -362.56631 756.69844 -203.53467 -0.02905 0.00000 0.00000 0.00000 + H 0.54715 0.86764 -0.44307 -0.01174 -0.01459 0.00794 189.43710 -512.16802 1360.69412 -0.05399 0.00000 0.00000 0.00000 + H -0.39198 0.27409 1.00013 0.01005 -0.00518 0.00354 -2701.43420 810.36540 -64.83451 -0.03326 0.00000 0.00000 0.00000 + H 0.67497 -0.87812 -0.03137 -0.00009 -0.00001 0.01041 1555.96366 -2838.29474 -1597.11961 -0.03228 0.00000 0.00000 0.00000 +5 +time= 81.000 (fs) Energy= -8.21160 (Hartree) Temperature= 493.569 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01996 -0.00067 0.02595 -0.01021 -0.01012 -0.01687 1241.11761 1186.60688 606.94255 0.15594 0.00000 0.00000 0.00000 + H -0.88444 -0.24721 -0.58196 0.01106 0.00442 -0.00004 -217.28047 1149.13438 -569.20737 -0.03607 0.00000 0.00000 0.00000 + H 0.54341 0.85797 -0.42690 -0.00376 -0.00285 0.00232 -374.10795 -967.24962 1617.36286 -0.03458 0.00000 0.00000 0.00000 + H -0.41400 0.28234 0.99981 0.01378 -0.00690 0.00156 -2202.51370 825.35923 -31.57758 -0.03463 0.00000 0.00000 0.00000 + H 0.69070 -0.90396 -0.04369 -0.01092 0.01546 0.01298 1573.04966 -2584.12036 -1231.64790 -0.05067 0.00000 0.00000 0.00000 +5 +time= 82.000 (fs) Energy= -8.20900 (Hartree) Temperature= 391.445 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03150 0.01115 0.02979 -0.02226 -0.03523 -0.01248 1153.70301 1182.06366 384.53284 0.15320 0.00000 0.00000 0.00000 + H -0.88167 -0.23317 -0.58924 0.01617 0.00532 0.00293 277.49987 1404.37436 -728.14058 -0.04127 0.00000 0.00000 0.00000 + H 0.53730 0.84717 -0.41106 0.00657 0.01240 -0.00511 -610.83194 -1079.50393 1583.75591 -0.01196 0.00000 0.00000 0.00000 + H -0.42982 0.28755 0.99872 0.01642 -0.00789 -0.00000 -1581.47461 520.78850 -109.16059 -0.03727 0.00000 0.00000 0.00000 + H 0.70061 -0.92196 -0.05119 -0.01696 0.02535 0.01456 991.08893 -1799.43023 -750.80353 -0.06270 0.00000 0.00000 0.00000 +5 +time= 83.000 (fs) Energy= -8.20696 (Hartree) Temperature= 210.272 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04069 0.01951 0.03181 -0.03227 -0.05158 -0.00736 919.21894 835.55729 201.66309 0.14519 0.00000 0.00000 0.00000 + H -0.87237 -0.21849 -0.59642 0.01720 0.00512 0.00381 929.90133 1467.72988 -718.13303 -0.04311 0.00000 0.00000 0.00000 + H 0.53295 0.84040 -0.39900 0.01551 0.02526 -0.01111 -435.37504 -677.12858 1206.33853 0.00533 0.00000 0.00000 0.00000 + H -0.43906 0.28684 0.99631 0.01756 -0.00788 -0.00037 -924.16541 -70.95118 -241.42582 -0.03960 0.00000 0.00000 0.00000 + H 0.70073 -0.92957 -0.05287 -0.01812 0.02896 0.01491 12.09104 -761.04006 -167.41612 -0.06781 0.00000 0.00000 0.00000 +5 +time= 84.000 (fs) Energy= -8.20754 (Hartree) Temperature= 94.101 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04612 0.02183 0.03263 -0.03482 -0.05139 -0.00582 542.68013 232.46794 82.42701 0.13908 0.00000 0.00000 0.00000 + H -0.85700 -0.20514 -0.60263 0.01408 0.00394 0.00240 1536.77070 1334.70246 -621.61848 -0.04062 0.00000 0.00000 0.00000 + H 0.53377 0.84214 -0.39325 0.01835 0.02799 -0.01163 82.46203 174.23806 574.63663 0.00711 0.00000 0.00000 0.00000 + H -0.44213 0.27832 0.99281 0.01694 -0.00679 0.00085 -307.42178 -851.62260 -349.19895 -0.04010 0.00000 0.00000 0.00000 + H 0.68946 -0.92684 -0.04808 -0.01465 0.02613 0.01405 -1127.50635 272.65677 479.21022 -0.06548 0.00000 0.00000 0.00000 +5 +time= 85.000 (fs) Energy= -8.21036 (Hartree) Temperature= 156.638 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04709 0.01738 0.03263 -0.02936 -0.03212 -0.00878 97.21146 -445.53394 -0.65548 0.13600 0.00000 0.00000 0.00000 + H -0.83764 -0.19444 -0.60827 0.00729 0.00201 -0.00115 1935.68761 1070.04020 -564.02574 -0.03402 0.00000 0.00000 0.00000 + H 0.54063 0.85305 -0.39380 0.01388 0.01841 -0.00578 685.51598 1090.91086 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0.00908 -2777.54182 1531.96182 1650.72988 -0.03467 0.00000 0.00000 0.00000 +5 +time= 87.000 (fs) Energy= -8.21167 (Hartree) Temperature= 399.255 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03765 -0.00331 0.02905 -0.01426 0.03282 -0.01523 -629.98869 -1110.07619 -254.42829 0.11894 0.00000 0.00000 0.00000 + H -0.80041 -0.18005 -0.62605 -0.01057 -0.00234 -0.01074 1709.00172 642.47265 -1089.72070 -0.01752 0.00000 0.00000 0.00000 + H 0.56291 0.88546 -0.40143 -0.00178 -0.01206 0.01044 1144.42966 1614.12008 -358.68903 -0.05682 0.00000 0.00000 0.00000 + H -0.42367 0.21376 0.98639 0.00645 0.00102 0.00962 966.84155 -2527.19460 -16.85786 -0.03360 0.00000 0.00000 0.00000 + H 0.61291 -0.88669 -0.00031 0.02003 -0.01939 0.00583 -2719.53283 1384.51636 2009.66939 -0.01101 0.00000 0.00000 0.00000 +5 +time= 88.000 (fs) Energy= -8.21003 (Hartree) Temperature= 336.074 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02914 -0.01162 0.02460 -0.00902 0.05323 -0.01554 -850.90625 -831.31414 -445.77697 0.11128 0.00000 0.00000 0.00000 + H -0.79003 -0.17327 -0.64356 -0.01572 -0.00379 -0.01259 1037.42556 677.39963 -1751.16480 -0.01399 0.00000 0.00000 0.00000 + H 0.57195 0.89720 -0.40115 -0.00651 -0.02150 0.01490 903.98949 1173.58419 28.45165 -0.07016 0.00000 0.00000 0.00000 + H -0.41235 0.19035 0.98971 0.00224 0.00369 0.01034 1131.81255 -2340.85451 331.55986 -0.03173 0.00000 0.00000 0.00000 + H 0.59389 -0.88088 0.02149 0.02889 -0.03157 0.00286 -1901.31346 581.47976 2179.90518 0.00461 0.00000 0.00000 0.00000 +5 +time= 89.000 (fs) Energy= -8.21047 (Hartree) Temperature= 290.860 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01917 -0.01387 0.01808 -0.00223 0.05167 -0.01415 -997.22773 -224.82657 -651.42022 0.11714 0.00000 0.00000 0.00000 + H -0.78841 -0.16445 -0.66875 -0.01520 -0.00441 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1.00646 -0.00336 0.00634 0.00289 1043.18174 -1040.84986 970.56868 -0.03015 0.00000 0.00000 0.00000 + H 0.59469 -0.90161 0.06402 0.01479 -0.01122 -0.00390 668.71917 -1488.34380 2061.19070 -0.01640 0.00000 0.00000 0.00000 +5 +time= 91.000 (fs) Energy= -8.21354 (Hartree) Temperature= 525.792 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00179 0.00048 -0.00042 0.00792 0.00382 -0.00318 -1034.33949 971.87524 -1003.20460 0.15104 0.00000 0.00000 0.00000 + H -0.80586 -0.13990 -0.73454 -0.00218 -0.00377 0.00553 -1108.75565 1311.33080 -3426.32420 -0.03283 0.00000 0.00000 0.00000 + H 0.57441 0.89021 -0.36320 -0.00175 -0.01387 0.00959 -273.00374 -963.42319 1882.89158 -0.04842 0.00000 0.00000 0.00000 + H -0.38155 0.15858 1.01653 -0.00478 0.00624 -0.00384 893.78330 -356.21890 1007.68362 -0.03185 0.00000 0.00000 0.00000 + H 0.60883 -0.91833 0.08170 0.00079 0.00760 -0.00813 1413.22995 -1672.24830 1767.95996 -0.03794 0.00000 0.00000 0.00000 +5 +time= 92.000 (fs) Energy= -8.21211 (Hartree) Temperature= 548.627 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01127 0.01199 -0.01123 0.00565 -0.02290 0.00590 -947.93959 1151.19450 -1080.78437 0.15861 0.00000 0.00000 0.00000 + H -0.81749 -0.12700 -0.76682 0.00470 -0.00297 0.01309 -1163.18170 1289.99273 -3227.59930 -0.04253 0.00000 0.00000 0.00000 + H 0.57139 0.87529 -0.34016 0.00587 -0.00085 0.00305 -302.72775 -1492.02673 2303.58583 -0.02686 0.00000 0.00000 0.00000 + H -0.37436 0.15967 1.02416 -0.00592 0.00561 -0.01019 719.53189 109.57521 762.21417 -0.03502 0.00000 0.00000 0.00000 + H 0.62398 -0.92978 0.09484 -0.01028 0.02113 -0.01183 1515.67519 -1144.69519 1314.13352 -0.05420 0.00000 0.00000 0.00000 +5 +time= 93.000 (fs) Energy= -8.20948 (Hartree) Temperature= 426.799 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01994 0.02173 -0.02171 0.00093 -0.04347 0.01474 -866.70957 974.21420 -1048.09509 0.15687 0.00000 0.00000 0.00000 + H -0.82624 -0.11638 -0.79264 0.00920 -0.00207 0.01777 -874.40081 1061.83852 -2582.00425 -0.05003 0.00000 0.00000 0.00000 + H 0.57185 0.85903 -0.31542 0.01415 0.01319 -0.00367 46.76777 -1626.25793 2474.72727 -0.00588 0.00000 0.00000 0.00000 + H -0.36944 0.16267 1.02690 -0.00724 0.00483 -0.01440 491.67305 300.12099 274.52595 -0.03801 0.00000 0.00000 0.00000 + H 0.63474 -0.93171 0.10232 -0.01696 0.02752 -0.01432 1075.46220 -193.52185 747.96800 -0.06295 0.00000 0.00000 0.00000 +5 +time= 94.000 (fs) Energy= -8.20802 (Hartree) Temperature= 267.553 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02830 0.02670 -0.03069 -0.00066 -0.05198 0.02041 -836.30256 497.24400 -897.62446 0.15168 0.00000 0.00000 0.00000 + H -0.83019 -0.10975 -0.80886 0.01052 -0.00123 0.01871 -395.02697 663.11165 -1622.50958 -0.05359 0.00000 0.00000 0.00000 + H 0.57959 0.84621 -0.29147 0.01851 0.02179 -0.00814 773.62498 -1282.12422 2394.67050 0.00533 0.00000 0.00000 0.00000 + H -0.36779 0.16507 1.02347 -0.00893 0.00417 -0.01544 165.20467 239.27588 -342.66922 -0.03903 0.00000 0.00000 0.00000 + H 0.63746 -0.92309 0.10369 -0.01930 0.02719 -0.01536 271.79731 862.67177 136.37953 -0.06439 0.00000 0.00000 0.00000 +5 +time= 95.000 (fs) Energy= -8.20911 (Hartree) Temperature= 217.463 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03671 0.02522 -0.03727 0.00504 -0.04395 0.02169 -841.07686 -148.17039 -657.64258 0.14782 0.00000 0.00000 0.00000 + H -0.82897 -0.10802 -0.81435 0.00840 -0.00058 0.01562 122.15488 173.48389 -548.50984 -0.05226 0.00000 0.00000 0.00000 + H 0.59648 0.83978 -0.26988 0.01489 0.02018 -0.00919 1688.88430 -643.57402 2158.74600 0.00026 0.00000 0.00000 0.00000 + H -0.37054 0.16521 1.01399 -0.01090 0.00377 -0.01308 -275.18446 14.62645 -948.22384 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Temperature= 402.667 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05121 0.00606 -0.04217 0.02550 0.00881 0.01772 -645.88341 -1151.49789 -110.16523 0.13210 0.00000 0.00000 0.00000 + H -0.81540 -0.11680 -0.79999 -0.00431 0.00017 -0.00066 801.88197 -590.45809 1027.71201 -0.03749 0.00000 0.00000 0.00000 + H 0.64858 0.84029 -0.23386 -0.00818 -0.00112 -0.00649 2762.17796 135.47420 1700.70269 -0.04067 0.00000 0.00000 0.00000 + H -0.39187 0.15939 0.98372 -0.01414 0.00353 -0.00133 -1336.64149 -349.42951 -1618.05384 -0.03025 0.00000 0.00000 0.00000 + H 0.59609 -0.85736 0.07444 0.00125 -0.01143 -0.00903 -1941.21060 2437.11787 -1451.45506 -0.02368 0.00000 0.00000 0.00000 +5 +time= 98.000 (fs) Energy= -8.20970 (Hartree) Temperature= 359.850 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05476 -0.00570 -0.04084 0.02917 0.03740 0.01578 -355.21685 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Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03213 -0.00185 -0.01657 0.01469 -0.00107 0.00405 1098.69550 919.29359 828.02729 0.14875 0.00000 0.00000 0.00000 + H -0.80627 -0.10749 -0.78911 0.00593 0.00518 -0.00116 -158.61894 1220.07481 -739.49120 -0.03790 0.00000 0.00000 0.00000 + H 0.69645 0.81753 -0.17054 -0.01150 0.00061 -0.00705 -727.75521 -806.93467 913.85296 -0.03697 0.00000 0.00000 0.00000 + H -0.51734 0.18706 0.95138 0.00210 -0.00618 -0.00066 -2827.08331 1214.49507 176.78324 -0.03471 0.00000 0.00000 0.00000 + H 0.61490 -0.90301 -0.00814 -0.01113 0.00147 0.00487 2062.23741 -3150.52117 -1359.88156 -0.03918 0.00000 0.00000 0.00000 +5 +time= 103.000 (fs) Energy= -8.21177 (Hartree) Temperature= 558.667 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01877 0.00846 -0.00758 -0.00108 -0.02717 0.00086 1336.02864 1030.73498 899.11168 0.15565 0.00000 0.00000 0.00000 + H 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0.00000 0.00000 0.00000 + H -0.56385 0.20227 0.95300 0.01233 -0.00909 -0.00789 -2102.40735 495.19007 -36.58190 -0.04340 0.00000 0.00000 0.00000 + H 0.63915 -0.95499 -0.02586 -0.02457 0.02679 0.00849 734.30656 -2235.61781 -705.58781 -0.06647 0.00000 0.00000 0.00000 +5 +time= 105.000 (fs) Energy= -8.20868 (Hartree) Temperature= 327.428 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00758 0.01911 0.01083 -0.02481 -0.05046 -0.00436 1243.09847 273.96543 915.74544 0.15232 0.00000 0.00000 0.00000 + H -0.77520 -0.05785 -0.80105 0.01666 0.00369 0.00957 1776.64376 1642.66327 0.84553 -0.04640 0.00000 0.00000 0.00000 + H 0.66995 0.81562 -0.16349 0.01677 0.02575 -0.00689 -510.20365 638.92547 -164.69164 0.00793 0.00000 0.00000 0.00000 + H -0.57961 0.19946 0.94872 0.01484 -0.00877 -0.00784 -1575.93375 -280.95959 -427.60335 -0.04489 0.00000 0.00000 0.00000 + H 0.63359 -0.96745 -0.02876 -0.02350 0.02977 0.00947 -555.85297 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0.00000 0.00000 10.00000 + C 0.02357 0.00614 0.02733 -0.01498 -0.01334 -0.01268 645.48831 -929.30411 779.37560 0.14689 0.00000 0.00000 0.00000 + H -0.72299 -0.03301 -0.78952 0.00532 0.00050 0.00039 2811.57274 1093.62329 706.23140 -0.03114 0.00000 0.00000 0.00000 + H 0.67680 0.84986 -0.17608 0.00464 0.00341 0.00275 556.27450 1950.32212 -729.31391 -0.02627 0.00000 0.00000 0.00000 + H -0.59507 0.16893 0.92896 0.01232 -0.00488 0.00054 -514.35741 -1906.96085 -1137.32015 -0.03913 0.00000 0.00000 0.00000 + H 0.58471 -0.96295 -0.02156 -0.00736 0.01432 0.00895 -2988.18911 662.94510 569.61122 -0.05034 0.00000 0.00000 0.00000 +5 +time= 108.000 (fs) Energy= -8.21272 (Hartree) Temperature= 486.027 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02771 -0.00605 0.03365 -0.00857 0.01868 -0.01597 413.95640 -1218.74083 632.12251 0.13370 0.00000 0.00000 0.00000 + H -0.69394 -0.02417 -0.78321 -0.00316 -0.00083 -0.00706 2904.73694 883.92226 631.12826 -0.02163 0.00000 0.00000 0.00000 + H 0.68295 0.86870 -0.18296 -0.00312 -0.01094 0.00833 615.49984 1883.72695 -688.45155 -0.04953 0.00000 0.00000 0.00000 + H -0.59584 0.14512 0.91691 0.00775 -0.00181 0.00736 -77.03963 -2381.67435 -1205.04519 -0.03414 0.00000 0.00000 0.00000 + H 0.54951 -0.95161 -0.01240 0.00702 -0.00502 0.00731 -3519.68936 1133.54901 915.96439 -0.02839 0.00000 0.00000 0.00000 +5 +time= 109.000 (fs) Energy= -8.20974 (Hartree) Temperature= 386.528 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03044 -0.01722 0.03802 -0.00633 0.04847 -0.01817 272.52613 -1117.55246 436.99624 0.11505 0.00000 0.00000 0.00000 + H -0.66750 -0.01551 -0.78167 -0.01046 -0.00186 -0.01328 2643.95829 866.15881 154.58705 -0.01498 0.00000 0.00000 0.00000 + H 0.68652 0.88238 -0.18704 -0.00746 -0.02103 0.01261 356.58056 1368.55376 -407.28892 -0.06616 0.00000 0.00000 0.00000 + H -0.59385 0.12064 0.90719 0.00245 0.00137 0.01363 199.23038 -2447.63052 -971.50008 -0.02964 0.00000 0.00000 0.00000 + H 0.51672 -0.94251 -0.00093 0.02167 -0.02680 0.00516 -3279.43423 909.61223 1147.12459 -0.00427 0.00000 0.00000 0.00000 +5 +time= 110.000 (fs) Energy= -8.20722 (Hartree) Temperature= 185.887 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03223 -0.02337 0.04010 -0.00612 0.06281 -0.01999 179.44041 -614.67920 208.05824 0.10400 0.00000 0.00000 0.00000 + H -0.64687 -0.00475 -0.78819 -0.01414 -0.00286 -0.01533 2063.31483 1075.77771 -652.73668 -0.01316 0.00000 0.00000 0.00000 + H 0.68575 0.88873 -0.18643 -0.00783 -0.02536 0.01510 -76.56431 634.44544 60.16190 -0.07261 0.00000 0.00000 0.00000 + H -0.59131 0.09985 0.90265 -0.00171 0.00402 0.01697 254.22930 -2079.21707 -453.86418 -0.02652 0.00000 0.00000 0.00000 + H 0.49394 -0.94360 0.01155 0.02965 -0.03840 0.00322 -2278.22522 -108.48366 1247.78588 0.00829 0.00000 0.00000 0.00000 +5 +time= 111.000 (fs) Energy= -8.20815 (Hartree) Temperature= 111.934 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03321 -0.02191 0.03964 -0.00586 0.05239 -0.02110 98.36917 146.31610 -46.55874 0.11029 0.00000 0.00000 0.00000 + H -0.63374 0.00960 -0.80398 -0.01328 -0.00412 -0.01188 1313.00660 1434.34192 -1579.19244 -0.01629 0.00000 0.00000 0.00000 + H 0.68058 0.88758 -0.18012 -0.00444 -0.02358 0.01564 -516.58744 -114.64067 631.79916 -0.06786 0.00000 0.00000 0.00000 + H -0.59015 0.08603 0.90475 -0.00316 0.00565 0.01563 115.44961 -1381.83759 209.98006 -0.02578 0.00000 0.00000 0.00000 + H 0.48521 -0.95859 0.02389 0.02659 -0.03015 0.00168 -872.95009 -1499.42356 1234.54280 -0.00035 0.00000 0.00000 0.00000 +5 +time= 112.000 (fs) Energy= -8.21079 (Hartree) Temperature= 247.229 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03342 -0.01309 0.03645 -0.00814 0.02316 -0.01981 20.52261 881.87015 -319.02067 0.12768 0.00000 0.00000 0.00000 + H -0.62767 0.02709 -0.82747 -0.00900 -0.00550 -0.00423 607.22408 1748.99218 -2348.91972 -0.02301 0.00000 0.00000 0.00000 + H 0.67271 0.88000 -0.16795 0.00249 -0.01575 0.01424 -787.45502 -758.34856 1216.63691 -0.05276 0.00000 0.00000 0.00000 + H -0.59108 0.08017 0.91270 -0.00161 0.00619 0.00968 -92.42760 -586.30685 794.61823 -0.02838 0.00000 0.00000 0.00000 + H 0.48904 -0.98326 0.03521 0.01615 -0.00798 0.00008 383.57243 -2466.53840 1132.32789 -0.02354 0.00000 0.00000 0.00000 +5 +time= 113.000 (fs) Energy= -8.21159 (Hartree) Temperature= 406.961 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03266 0.00009 0.03060 -0.01555 -0.01101 -0.01552 -75.91702 1317.89660 -585.34325 0.14259 0.00000 0.00000 0.00000 + H -0.62664 0.04526 -0.85489 -0.00342 -0.00656 0.00471 102.47561 1817.29544 -2741.17934 -0.03137 0.00000 0.00000 0.00000 + H 0.66544 0.86805 -0.15062 0.01218 -0.00303 0.01128 -726.75192 -1194.38529 1733.48001 -0.03049 0.00000 0.00000 0.00000 + H -0.59341 0.08074 0.92357 0.00167 0.00597 0.00122 -233.53942 57.70875 1087.39715 -0.03383 0.00000 0.00000 0.00000 + H 0.50021 -1.00846 0.04474 0.00502 0.01465 -0.00176 1116.72071 -2520.09897 952.19430 -0.04690 0.00000 0.00000 0.00000 +5 +time= 114.000 (fs) Energy= -8.21005 (Hartree) Temperature= 417.107 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03019 0.01336 0.02251 -0.02513 -0.03916 -0.00965 -246.78789 1327.02600 -808.69496 0.14932 0.00000 0.00000 0.00000 + H -0.62836 0.06075 -0.88157 0.00163 -0.00686 0.01222 -171.50741 1548.84972 -2668.05037 -0.03921 0.00000 0.00000 0.00000 + H 0.66312 0.85516 -0.12931 0.02191 0.01057 0.00783 -232.71992 -1289.13574 2130.15638 -0.00795 0.00000 0.00000 0.00000 + H -0.59598 0.08480 0.93346 0.00480 0.00538 -0.00693 -257.03555 405.97350 988.95971 -0.03983 0.00000 0.00000 0.00000 + H 0.51279 -1.02590 0.05181 -0.00328 0.03001 -0.00353 1258.29413 -1744.42344 707.26916 -0.06232 0.00000 0.00000 0.00000 +5 +time= 115.000 (fs) Energy= -8.20870 (Hartree) Temperature= 320.730 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02485 0.02275 0.01289 -0.02967 -0.05333 -0.00432 -533.95828 938.97578 -961.93362 0.15208 0.00000 0.00000 0.00000 + H -0.63110 0.07060 -0.90336 0.00503 -0.00623 0.01661 -273.94542 985.66353 -2179.32290 -0.04449 0.00000 0.00000 0.00000 + H 0.66975 0.84522 -0.10529 0.02642 0.01811 0.00520 663.32034 -994.36393 2402.66740 0.00469 0.00000 0.00000 0.00000 + H -0.59802 0.08925 0.93881 0.00635 0.00468 -0.01257 -203.44430 444.99078 535.31739 -0.04359 0.00000 0.00000 0.00000 + H 0.52194 -1.03083 0.05601 -0.00821 0.03672 -0.00496 914.37597 -492.59143 420.58237 -0.06869 0.00000 0.00000 0.00000 +5 +time= 116.000 (fs) Energy= -8.20983 (Hartree) Temperature= 298.008 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01582 0.02576 0.00246 -0.02344 -0.04947 -0.00007 -903.58052 301.54320 -1042.66043 0.15601 0.00000 0.00000 0.00000 + H -0.63382 0.07323 -0.91760 0.00620 -0.00480 0.01705 -272.42897 262.49544 -1424.19776 -0.04583 0.00000 0.00000 0.00000 + H 0.68692 0.84003 -0.07933 0.02143 0.01483 0.00354 1717.60136 -519.26943 2596.24687 0.00035 0.00000 0.00000 0.00000 + H -0.59939 0.09184 0.93735 0.00571 0.00400 -0.01467 -137.09677 258.86362 -146.24887 -0.04361 0.00000 0.00000 0.00000 + H 0.52458 -1.02184 0.05716 -0.00996 0.03540 -0.00586 264.18442 898.58956 114.06277 -0.06691 0.00000 0.00000 0.00000 +5 +time= 117.000 (fs) Energy= -8.21268 (Hartree) Temperature= 434.695 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00342 0.02210 -0.00816 -0.00794 -0.03085 0.00433 -1239.79336 -366.48810 -1062.67831 0.15874 0.00000 0.00000 0.00000 + H 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0.00000 0.00000 0.00000 + H -0.60126 0.08976 0.91335 -0.00149 0.00301 -0.00818 -92.21788 -200.66280 -1511.47842 -0.03516 0.00000 0.00000 0.00000 + H 0.50975 -0.96889 0.05047 -0.00289 0.00983 -0.00553 -1018.55924 3116.76469 -475.06139 -0.04002 0.00000 0.00000 0.00000 +5 +time= 119.000 (fs) Energy= -8.21321 (Hartree) Temperature= 638.279 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02440 0.00319 -0.02764 0.02254 0.02314 0.01516 -1367.47057 -1035.18017 -922.55182 0.13732 0.00000 0.00000 0.00000 + H -0.63737 0.04838 -0.91894 -0.00369 0.00211 -0.00427 -41.04913 -1112.80558 404.42611 -0.03039 0.00000 0.00000 0.00000 + H 0.76545 0.82346 0.00503 -0.01824 -0.01511 -0.00539 2507.30782 -975.54649 2836.81384 -0.05990 0.00000 0.00000 0.00000 + H -0.60285 0.08763 0.89484 -0.00666 0.00263 -0.00129 -159.27179 -212.88813 -1851.63988 -0.03007 0.00000 0.00000 0.00000 + H 0.49820 -0.93449 0.04362 0.00617 -0.01270 -0.00410 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10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04347 -0.00900 -0.04026 0.03154 0.05113 0.02094 -777.41773 -362.19455 -513.56459 0.10830 0.00000 0.00000 0.00000 + H -0.64051 0.03501 -0.91776 -0.00877 0.00563 -0.01714 -234.02452 -411.03817 -186.98347 -0.02459 0.00000 0.00000 0.00000 + H 0.79042 0.78547 0.05566 -0.02668 -0.01368 -0.01227 744.51631 -2161.96116 2381.14605 -0.07138 0.00000 0.00000 0.00000 + H -0.61297 0.09169 0.86301 -0.01390 0.00083 0.00985 -668.46679 405.68788 -1378.15703 -0.02385 0.00000 0.00000 0.00000 + H 0.49394 -0.89038 0.02850 0.01799 -0.04384 -0.00113 281.08916 1513.37529 -736.14919 0.01152 0.00000 0.00000 0.00000 +5 +time= 122.000 (fs) Energy= -8.20867 (Hartree) Temperature= 153.047 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04721 -0.00617 -0.04272 0.03158 0.03684 0.01998 -374.24072 282.87855 -246.28121 0.11469 0.00000 0.00000 0.00000 + H -0.64445 0.03800 -0.92628 -0.00546 0.00611 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0.85537 -0.01011 -0.00348 0.00558 -1463.68248 1221.89117 -48.92798 -0.02726 0.00000 0.00000 0.00000 + H 0.53049 -0.90825 0.01752 -0.00388 -0.01713 -0.00154 2217.93226 -1575.66096 -484.67062 -0.02236 0.00000 0.00000 0.00000 +5 +time= 124.000 (fs) Energy= -8.21048 (Hartree) Temperature= 343.696 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04273 0.01294 -0.03997 0.01254 -0.02015 0.01238 407.44119 1078.68644 255.06932 0.14004 0.00000 0.00000 0.00000 + H -0.64905 0.06284 -0.95553 0.00756 0.00498 0.00278 -79.94495 1488.96708 -1543.55175 -0.04558 0.00000 0.00000 0.00000 + H 0.76124 0.72015 0.09886 0.00167 0.01931 -0.01220 -1494.88904 -1826.45455 917.98078 -0.01770 0.00000 0.00000 0.00000 + H -0.65546 0.12529 0.85927 -0.00482 -0.00575 -0.00098 -1703.56046 1258.71188 389.44398 -0.03322 0.00000 0.00000 0.00000 + H 0.55334 -0.93036 0.01355 -0.01679 0.00160 -0.00176 2285.05566 -2211.13728 -397.23403 -0.04354 0.00000 0.00000 0.00000 +5 +time= 125.000 (fs) Energy= -8.20832 (Hartree) Temperature= 296.984 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03640 0.02240 -0.03560 -0.00397 -0.04320 0.00791 632.73908 946.80477 437.32326 0.14397 0.00000 0.00000 0.00000 + H -0.64441 0.07970 -0.96831 0.01241 0.00389 0.01035 464.15713 1685.56203 -1277.62607 -0.05203 0.00000 0.00000 0.00000 + H 0.74883 0.71091 0.10332 0.01582 0.03135 -0.00923 -1240.64890 -924.47680 446.45969 0.00553 0.00000 0.00000 0.00000 + H -0.67315 0.13456 0.86397 0.00084 -0.00731 -0.00735 -1768.97141 927.12242 470.43283 -0.03979 0.00000 0.00000 0.00000 + H 0.56965 -0.95217 0.01000 -0.02492 0.01522 -0.00150 1630.70416 -2180.81326 -354.63763 -0.05768 0.00000 0.00000 0.00000 +5 +time= 126.000 (fs) Energy= -8.20710 (Hartree) Temperature= 180.894 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02986 0.02723 -0.02999 -0.01362 -0.05290 0.00511 654.52002 482.64051 560.98151 0.14675 0.00000 0.00000 0.00000 + H -0.63329 0.09562 -0.97510 0.01427 0.00273 0.01424 1111.82101 1591.93359 -678.76407 -0.05387 0.00000 0.00000 0.00000 + H 0.74458 0.71424 0.10413 0.02182 0.03509 -0.00668 -425.34679 333.65969 81.35671 0.01564 0.00000 0.00000 0.00000 + H -0.69006 0.13738 0.86595 0.00553 -0.00781 -0.01161 -1690.91679 282.19367 197.98004 -0.04441 0.00000 0.00000 0.00000 + H 0.57405 -0.96934 0.00661 -0.02785 0.02282 -0.00089 440.23457 -1716.63424 -339.05483 -0.06411 0.00000 0.00000 0.00000 +5 +time= 127.000 (fs) Energy= -8.20891 (Hartree) Temperature= 169.182 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02467 0.02554 -0.02359 -0.01074 -0.04613 0.00451 518.46018 -169.26400 640.33157 0.15286 0.00000 0.00000 0.00000 + H -0.61596 0.10855 -0.97431 0.01291 0.00169 0.01383 1733.21241 1293.69602 78.89896 -0.05039 0.00000 0.00000 0.00000 + H 0.75025 0.73053 0.10223 0.01566 0.02706 -0.00535 567.53367 1628.59007 -190.55947 0.00669 0.00000 0.00000 0.00000 + H -0.70506 0.13203 0.86278 0.00831 -0.00722 -0.01281 -1499.67779 -535.01246 -316.86006 -0.04562 0.00000 0.00000 0.00000 + H 0.56393 -0.97959 0.00335 -0.02603 0.02452 -0.00009 -1011.73961 -1025.57350 -326.19078 -0.06354 0.00000 0.00000 0.00000 +5 +time= 128.000 (fs) Energy= -8.21239 (Hartree) Temperature= 321.443 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02104 0.01747 -0.01656 0.00017 -0.02639 0.00516 363.86267 -806.32727 702.06192 0.15808 0.00000 0.00000 0.00000 + H -0.59338 0.11786 -0.96629 0.00876 0.00099 0.00937 2257.63605 931.12355 802.14767 -0.04255 0.00000 0.00000 0.00000 + H 0.76253 0.75568 0.09811 0.00220 0.01117 -0.00445 1227.36011 2514.95769 -411.94666 -0.01592 0.00000 0.00000 0.00000 + H -0.71708 0.11867 0.85373 0.00864 -0.00565 -0.01075 -1201.72011 -1336.03554 -905.12661 -0.04358 0.00000 0.00000 0.00000 + H 0.53989 -0.98223 0.00046 -0.01972 0.01983 0.00076 -2404.45043 -264.05798 -288.48556 -0.05603 0.00000 0.00000 0.00000 +5 +time= 129.000 (fs) Energy= -8.21462 (Hartree) Temperature= 512.922 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01787 0.00505 -0.00890 0.01058 0.00016 0.00539 316.72186 -1242.30304 766.74578 0.15466 0.00000 0.00000 0.00000 + H -0.56698 0.12440 -0.95323 0.00274 0.00079 0.00187 2640.63578 653.46052 1305.87841 -0.03268 0.00000 0.00000 0.00000 + H 0.77540 0.78306 0.09223 -0.01064 -0.00549 -0.00286 1287.50981 2738.22633 -588.45888 -0.04140 0.00000 0.00000 0.00000 + H -0.72533 0.09927 0.83982 0.00636 -0.00331 -0.00581 -824.91572 -1940.37513 -1391.51814 -0.03944 0.00000 0.00000 0.00000 + H 0.50565 -0.97837 -0.00162 -0.00905 0.00786 0.00148 -3423.59532 385.82890 -208.49832 -0.04114 0.00000 0.00000 0.00000 +5 +time= 130.000 (fs) Energy= -8.21388 (Hartree) Temperature= 583.638 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01378 -0.00855 -0.00053 0.01560 0.02859 0.00411 408.93767 -1359.91807 836.38803 0.14043 0.00000 0.00000 0.00000 + H -0.53873 0.13014 -0.93878 -0.00368 0.00094 -0.00655 2824.24616 574.05865 1444.75630 -0.02381 0.00000 0.00000 0.00000 + H 0.78353 0.80655 0.08540 -0.01853 -0.01837 -0.00032 812.19958 2349.49075 -682.82826 -0.06195 0.00000 0.00000 0.00000 + H -0.72996 0.07705 0.82351 0.00195 -0.00054 0.00097 -463.20923 -2221.54958 -1630.68322 -0.03442 0.00000 0.00000 0.00000 + H 0.46745 -0.97183 -0.00251 0.00467 -0.01062 0.00183 -3820.81249 654.39036 -88.85217 -0.02024 0.00000 0.00000 0.00000 +5 +time= 131.000 (fs) Energy= -8.21107 (Hartree) Temperature= 484.549 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00786 -0.01967 0.00843 0.01522 0.05214 0.00058 591.46772 -1112.11431 896.10172 0.12232 0.00000 0.00000 0.00000 + H -0.51112 0.13764 -0.92713 -0.00875 0.00090 -0.01289 2760.97495 749.97415 1164.80307 -0.01850 0.00000 0.00000 0.00000 + H 0.78371 0.82230 0.07883 -0.02064 -0.02588 0.00289 18.07206 1574.89656 -656.28328 -0.07390 0.00000 0.00000 0.00000 + H -0.73245 0.05587 0.80810 -0.00329 0.00221 0.00778 -249.28258 -2118.54741 -1540.77431 -0.02942 0.00000 0.00000 0.00000 + H 0.43272 -0.96922 -0.00207 0.01743 -0.02933 0.00164 -3472.85565 261.25100 43.63200 -0.00050 0.00000 0.00000 0.00000 +5 +time= 132.000 (fs) Energy= -8.20927 (Hartree) Temperature= 331.357 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00007 -0.02499 0.01762 0.01213 0.05962 -0.00530 793.37872 -532.60433 919.65373 0.11282 0.00000 0.00000 0.00000 + H -0.48643 0.14922 -0.92162 -0.01111 -0.00004 -0.01450 2469.52844 1157.85605 551.55676 -0.01779 0.00000 0.00000 0.00000 + H 0.77512 0.82895 0.07390 -0.01733 -0.02750 0.00636 -858.88863 664.57001 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0.00082 -1196.49228 -2110.33974 179.83940 -0.00684 0.00000 0.00000 0.00000 +5 +time= 134.000 (fs) Energy= -8.21130 (Hartree) Temperature= 406.253 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02049 -0.01410 0.03384 -0.00622 0.01329 -0.01900 1074.87078 871.57839 744.92917 0.12898 0.00000 0.00000 0.00000 + H -0.44990 0.18603 -0.93142 -0.00813 -0.00498 -0.00375 1607.05085 2022.14907 -797.22242 -0.02689 0.00000 0.00000 0.00000 + H 0.73987 0.81879 0.07388 0.00482 -0.01087 0.01272 -1936.75155 -830.36789 198.76084 -0.04329 0.00000 0.00000 0.00000 + H -0.74816 0.02843 0.79115 -0.00423 0.00617 0.00902 -797.53905 -172.26143 -6.00301 -0.02840 0.00000 0.00000 0.00000 + H 0.39513 -1.02747 0.00259 0.01369 -0.00355 0.00099 -86.48233 -2895.44088 140.57480 -0.03041 0.00000 0.00000 0.00000 +5 +time= 135.000 (fs) Energy= -8.20995 (Hartree) Temperature= 437.208 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03098 -0.00223 0.03908 -0.02497 -0.02156 -0.02367 1048.98939 1187.23842 524.51352 0.13544 0.00000 0.00000 0.00000 + H -0.43783 0.20640 -0.94266 -0.00489 -0.00755 0.00400 1207.30066 2037.29724 -1123.71130 -0.03334 0.00000 0.00000 0.00000 + H 0.72288 0.80773 0.08072 0.02128 0.00567 0.01507 -1698.94659 -1105.61851 683.52187 -0.01490 0.00000 0.00000 0.00000 + H -0.75821 0.03235 0.79411 0.00173 0.00594 0.00308 -1005.15173 391.70587 296.14564 -0.03519 0.00000 0.00000 0.00000 + H 0.40101 -1.05557 0.00307 0.00674 0.01754 0.00148 587.75522 -2810.04936 47.85587 -0.05202 0.00000 0.00000 0.00000 +5 +time= 136.000 (fs) Energy= -8.20705 (Hartree) Temperature= 286.155 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03903 0.00838 0.04143 -0.04233 -0.04738 -0.02613 805.36165 1060.68254 234.33995 0.13678 0.00000 0.00000 0.00000 + H -0.42955 0.22268 -0.95385 -0.00178 -0.00907 0.01014 827.22801 1627.82099 -1119.04234 -0.03848 0.00000 0.00000 0.00000 + H 0.71497 0.79909 0.09305 0.03424 0.01966 0.01646 -790.80558 -864.33393 1233.62209 0.00856 0.00000 0.00000 0.00000 + H -0.76881 0.03882 0.79667 0.00772 0.00535 -0.00257 -1059.45289 646.63266 255.79069 -0.04182 0.00000 0.00000 0.00000 + H 0.40881 -1.07541 0.00235 0.00199 0.03142 0.00201 780.14785 -1984.48227 -71.26299 -0.06504 0.00000 0.00000 0.00000 +5 +time= 137.000 (fs) Energy= -8.20622 (Hartree) Temperature= 102.397 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04230 0.01392 0.04045 -0.04742 -0.05366 -0.02591 327.21848 553.89529 -98.03622 0.14113 0.00000 0.00000 0.00000 + H -0.42517 0.23139 -0.96229 0.00064 -0.00913 0.01337 438.04332 870.51390 -843.48371 -0.04073 0.00000 0.00000 0.00000 + H 0.72090 0.79702 0.11125 0.03534 0.02137 0.01613 593.08775 -207.09284 1820.21632 0.01350 0.00000 0.00000 0.00000 + H -0.77862 0.04481 0.79573 0.01174 0.00452 -0.00614 -980.88423 599.06643 -94.23863 -0.04515 0.00000 0.00000 0.00000 + H 0.41458 -1.08289 0.00039 -0.00048 0.03682 0.00243 576.30275 -748.16723 -195.76825 -0.06876 0.00000 0.00000 0.00000 +5 +time= 138.000 (fs) Energy= -8.20879 (Hartree) Temperature= 119.334 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03957 0.01268 0.03605 -0.03711 -0.03928 -0.02207 -273.12457 -123.41583 -439.50454 0.15066 0.00000 0.00000 0.00000 + H -0.42451 0.23105 -0.96647 0.00197 -0.00770 0.01305 66.68037 -33.78732 -418.60934 -0.03939 0.00000 0.00000 0.00000 + H 0.74020 0.80092 0.13506 0.02300 0.00936 0.01317 1930.12514 390.17221 2380.97231 -0.00285 0.00000 0.00000 0.00000 + H -0.78667 0.04847 0.78943 0.01282 0.00355 -0.00693 -805.53341 366.68509 -629.97042 -0.04421 0.00000 0.00000 0.00000 + H 0.41608 -1.07679 -0.00270 -0.00083 0.03402 0.00266 150.24067 609.79461 -309.30132 -0.06421 0.00000 0.00000 0.00000 +5 +time= 139.000 (fs) Energy= -8.21218 (Hartree) Temperature= 337.747 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03150 0.00563 0.02858 -0.01880 -0.01333 -0.01456 -807.30118 -704.76868 -746.75856 0.15694 0.00000 0.00000 0.00000 + H -0.42667 0.22274 -0.96639 0.00196 -0.00495 0.00899 -215.98161 -831.41948 8.78480 -0.03498 0.00000 0.00000 0.00000 + H 0.76703 0.80524 0.16321 0.00470 -0.00740 0.00779 2682.76045 432.52844 2814.38587 -0.02978 0.00000 0.00000 0.00000 + H -0.79221 0.04970 0.77757 0.01090 0.00254 -0.00497 -553.59833 123.07026 -1186.20316 -0.04016 0.00000 0.00000 0.00000 + H 0.41338 -1.05813 -0.00663 0.00112 0.02316 0.00268 -269.87800 1866.05750 -393.20605 -0.05202 0.00000 0.00000 0.00000 +5 +time= 140.000 (fs) Energy= -8.21351 (Hartree) Temperature= 544.843 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02013 -0.00434 0.01886 -0.00125 0.01520 -0.00477 -1136.82436 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10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01913 -0.00907 -0.01886 0.02380 0.02760 0.01520 -630.44090 818.84013 -719.07392 0.12417 0.00000 0.00000 0.00000 + H -0.44739 0.18899 -0.98265 0.00007 0.00740 -0.01375 -379.59481 567.10028 -1423.99840 -0.02498 0.00000 0.00000 0.00000 + H 0.80762 0.70484 0.29422 -0.01846 -0.00766 -0.01307 -1323.58662 -3496.50968 1890.16849 -0.06220 0.00000 0.00000 0.00000 + H -0.79845 0.07344 0.71724 -0.00900 -0.00384 0.01052 -295.04340 1132.60392 -253.37553 -0.02389 0.00000 0.00000 0.00000 + H 0.44264 -0.96602 -0.01706 0.00367 -0.02340 0.00119 2090.89389 -145.69896 134.65396 -0.01311 0.00000 0.00000 0.00000 +5 +time= 145.000 (fs) Energy= -8.21289 (Hartree) Temperature= 461.746 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02230 0.00375 -0.02400 0.01518 -0.00281 0.00981 -317.31616 1281.95774 -513.51964 0.13384 0.00000 0.00000 0.00000 + H -0.44901 0.20178 -1.00223 0.00415 0.00595 -0.00548 -162.25772 1279.46323 -1958.86718 -0.03442 0.00000 0.00000 0.00000 + H 0.78744 0.66959 0.30811 -0.00445 0.00812 -0.01011 -2018.24679 -3525.58048 1388.67287 -0.03678 0.00000 0.00000 0.00000 + H -0.80370 0.08636 0.72131 -0.00632 -0.00567 0.00585 -524.15007 1291.82024 406.22642 -0.02806 0.00000 0.00000 0.00000 + H 0.46749 -0.97552 -0.01371 -0.00847 -0.00555 -0.00001 2485.75340 -949.47231 335.18446 -0.03457 0.00000 0.00000 0.00000 +5 +time= 146.000 (fs) Energy= -8.21067 (Hartree) Temperature= 443.532 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02309 0.01757 -0.02760 -0.00109 -0.03147 0.00237 -79.00929 1381.93311 -360.39261 0.13761 0.00000 0.00000 0.00000 + H -0.44684 0.21862 -1.02340 0.00813 0.00402 0.00408 216.88292 1683.45631 -2116.69120 -0.04475 0.00000 0.00000 0.00000 + H 0.76681 0.63944 0.31814 0.01355 0.02529 -0.00423 -2062.54536 -3014.41015 1003.12661 -0.00650 0.00000 0.00000 0.00000 + H -0.81030 0.09760 0.72937 -0.00198 -0.00712 -0.00064 -660.60711 1124.00117 806.47496 -0.03482 0.00000 0.00000 0.00000 + H 0.48993 -0.98663 -0.00925 -0.01851 0.00923 -0.00149 2243.40821 -1111.36863 446.63522 -0.05153 0.00000 0.00000 0.00000 +5 +time= 147.000 (fs) Energy= -8.20715 (Hartree) Temperature= 265.295 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02329 0.02854 -0.03056 -0.01584 -0.05019 -0.00311 -20.22338 1097.25269 -295.92313 0.13777 0.00000 0.00000 0.00000 + H -0.44005 0.23589 -1.04202 0.01063 0.00228 0.01172 679.41914 1727.04770 -1861.76336 -0.05221 0.00000 0.00000 0.00000 + H 0.75348 0.62021 0.32662 0.02753 0.03742 0.00133 -1333.01159 -1923.34082 848.77414 0.01624 0.00000 0.00000 0.00000 + H -0.81726 0.10379 0.73766 0.00225 -0.00776 -0.00691 -695.82600 619.32490 828.61598 -0.04126 0.00000 0.00000 0.00000 + H 0.50387 -0.99474 -0.00497 -0.02446 0.01813 -0.00291 1394.65209 -810.89901 427.34491 -0.06054 0.00000 0.00000 0.00000 +5 +time= 148.000 (fs) Energy= -8.20604 (Hartree) Temperature= 94.611 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02492 0.03376 -0.03369 -0.01773 -0.05288 -0.00183 -162.35550 521.72278 -312.42536 0.14212 0.00000 0.00000 0.00000 + H -0.42879 0.25061 -1.05491 0.01099 0.00111 0.01553 1125.24725 1472.50718 -1289.50778 -0.05447 0.00000 0.00000 0.00000 + H 0.75293 0.61573 0.33572 0.02797 0.03784 0.00190 -55.35567 -448.04391 909.53765 0.01900 0.00000 0.00000 0.00000 + H -0.82389 0.10250 0.74249 0.00504 -0.00739 -0.01135 -662.84605 -129.56834 483.70507 -0.04478 0.00000 0.00000 0.00000 + H 0.50500 -0.99759 -0.00218 -0.02612 0.02117 -0.00408 113.00511 -285.46169 279.35954 -0.06186 0.00000 0.00000 0.00000 +5 +time= 149.000 (fs) Energy= -8.20825 (Hartree) Temperature= 109.430 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02879 0.03214 -0.03711 -0.00568 -0.04033 0.00648 -387.40066 -161.36792 -342.63109 0.15102 0.00000 0.00000 0.00000 + H -0.41366 0.26125 -1.06041 0.00917 0.00068 0.01490 1513.13814 1064.12385 -549.29378 -0.05143 0.00000 0.00000 0.00000 + H 0.76462 0.62525 0.34551 0.01463 0.02688 -0.00322 1168.49774 951.59139 978.79061 0.00147 0.00000 0.00000 0.00000 + H -0.82957 0.09294 0.74150 0.00567 -0.00601 -0.01315 -567.75023 -956.23886 -99.31826 -0.04464 0.00000 0.00000 0.00000 + H 0.49174 -0.99466 -0.00164 -0.02367 0.01864 -0.00486 -1326.07394 293.58070 54.37506 -0.05641 0.00000 0.00000 0.00000 +5 +time= 150.000 (fs) Energy= -8.21116 (Hartree) Temperature= 267.025 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03396 0.02466 -0.04006 0.01086 -0.01901 0.01700 -516.80733 -748.08204 -295.26091 0.15591 0.00000 0.00000 0.00000 + H -0.39509 0.26804 -1.05837 0.00564 0.00104 0.01029 1857.43793 678.81224 203.56249 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Energy= -8.20990 (Hartree) Temperature= 310.345 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03883 -0.00607 -0.03428 0.03087 0.04501 0.02578 159.86529 -849.16473 525.93576 0.12253 0.00000 0.00000 0.00000 + H -0.32539 0.28590 -1.02715 -0.00672 0.00346 -0.00997 2444.65193 817.35258 1157.99812 -0.02638 0.00000 0.00000 0.00000 + H 0.80772 0.69981 0.35214 -0.02694 -0.01886 -0.01317 -63.55963 1485.99638 -575.14449 -0.07470 0.00000 0.00000 0.00000 + H -0.83648 0.01297 0.69385 -0.01106 0.00469 0.00191 -78.68763 -1973.13678 -1371.00364 -0.02671 0.00000 0.00000 0.00000 + H 0.36430 -0.97027 -0.01390 0.01397 -0.03420 -0.00441 -3123.54502 -145.83287 -368.14756 0.00526 0.00000 0.00000 0.00000 +5 +time= 154.000 (fs) Energy= -8.21046 (Hartree) Temperature= 287.627 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03325 -0.00934 -0.02553 0.02916 0.04381 0.01873 558.78583 -327.34699 874.55502 0.11976 0.00000 0.00000 0.00000 + H -0.30155 0.29913 -1.01807 -0.00876 0.00224 -0.01097 2383.81010 1322.57971 908.06794 -0.02604 0.00000 0.00000 0.00000 + H 0.79652 0.70873 0.34232 -0.02266 -0.02007 -0.00826 -1119.50459 892.36003 -982.59736 -0.07284 0.00000 0.00000 0.00000 + H -0.84001 -0.00110 0.68349 -0.01403 0.00669 0.00495 -353.09034 -1407.36942 -1036.21428 -0.02345 0.00000 0.00000 0.00000 + H 0.34265 -0.98521 -0.01735 0.01637 -0.03257 -0.00434 -2165.58123 -1494.54182 -344.31086 0.00257 0.00000 0.00000 0.00000 +5 +time= 155.000 (fs) Energy= -8.21261 (Hartree) Temperature= 414.722 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02375 -0.00680 -0.01401 0.02149 0.02504 0.00784 949.85435 254.00076 1152.38999 0.12770 0.00000 0.00000 0.00000 + H -0.27933 0.31744 -1.01239 -0.00940 -0.00063 -0.00767 2222.25059 1832.00407 567.31183 -0.02876 0.00000 0.00000 0.00000 + H 0.77687 0.71177 0.33042 -0.01222 -0.01558 -0.00076 -1965.34728 303.91417 -1189.60342 -0.05916 0.00000 0.00000 0.00000 + H -0.84775 -0.00789 0.67755 -0.01279 0.00783 0.00458 -774.10819 -678.44193 -593.30592 -0.02427 0.00000 0.00000 0.00000 + H 0.33175 -1.01220 -0.02093 0.01293 -0.01659 -0.00393 -1089.85159 -2698.72884 -358.66817 -0.01550 0.00000 0.00000 0.00000 +5 +time= 156.000 (fs) Energy= -8.21330 (Hartree) Temperature= 580.743 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01108 -0.00012 -0.00097 0.00443 -0.00353 -0.00551 1267.02730 667.76385 1304.45354 0.13638 0.00000 0.00000 0.00000 + H -0.25945 0.33855 -1.00931 -0.00902 -0.00441 -0.00189 1987.81912 2110.48283 308.71807 -0.03340 0.00000 0.00000 0.00000 + H 0.75348 0.71024 0.31934 0.00417 -0.00483 0.00883 -2338.74557 -153.17501 -1108.05189 -0.03413 0.00000 0.00000 0.00000 + H -0.85950 -0.00772 0.67507 -0.00733 0.00817 0.00129 -1175.38298 16.49283 -248.87296 -0.02993 0.00000 0.00000 0.00000 + H 0.32950 -1.04426 -0.02526 0.00772 0.00464 -0.00271 -225.18945 -3205.80260 -432.80772 -0.03891 0.00000 0.00000 0.00000 +5 +time= 157.000 (fs) Energy= -8.21087 (Hartree) Temperature= 584.623 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00294 0.00738 0.01196 -0.01907 -0.03192 -0.01896 1402.27053 750.00169 1292.14476 0.13830 0.00000 0.00000 0.00000 + H -0.24284 0.35845 -1.00705 -0.00799 -0.00795 0.00402 1661.25629 1989.77971 225.93973 -0.03811 0.00000 0.00000 0.00000 + H 0.73332 0.70729 0.31271 0.02299 0.00969 0.01874 -2016.42227 -294.33300 -663.09673 -0.00428 0.00000 0.00000 0.00000 + H -0.87369 -0.00257 0.67332 0.00035 0.00792 -0.00297 -1419.20466 515.22557 -174.88419 -0.03819 0.00000 0.00000 0.00000 + H 0.33222 -1.07306 -0.03082 0.00370 0.02235 -0.00082 272.06940 -2880.83030 -555.88728 -0.05772 0.00000 0.00000 0.00000 +5 +time= 158.000 (fs) Energy= -8.20755 (Hartree) Temperature= 385.220 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01552 0.01196 0.02299 -0.03818 -0.04940 -0.02864 1257.43210 457.97770 1103.42668 0.13742 0.00000 0.00000 0.00000 + H -0.23082 0.37282 -1.00391 -0.00656 -0.01030 0.00831 1202.08775 1437.56934 313.37615 -0.04084 0.00000 0.00000 0.00000 + H 0.72381 0.70751 0.31420 0.03543 0.01986 0.02517 -950.31040 21.83891 148.79276 0.01603 0.00000 0.00000 0.00000 + H -0.88837 0.00487 0.66900 0.00763 0.00717 -0.00617 -1467.61567 744.20231 -431.35209 -0.04506 0.00000 0.00000 0.00000 + H 0.33610 -1.09248 -0.03789 0.00160 0.03274 0.00128 388.39288 -1941.51555 -706.78638 -0.06755 0.00000 0.00000 0.00000 +5 +time= 159.000 (fs) Energy= -8.20708 (Hartree) Temperature= 187.474 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02393 0.01082 0.03069 -0.04190 -0.04716 -0.03074 841.55457 -113.17732 770.44173 0.14230 0.00000 0.00000 0.00000 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0.00000 0.00000 + H -0.91280 0.01804 0.64384 0.01404 0.00438 -0.00558 -1093.57483 587.33894 -1567.20488 -0.04586 0.00000 0.00000 0.00000 + H 0.33729 -1.09349 -0.05615 0.00239 0.02950 0.00455 -90.75477 596.31498 -968.38890 -0.06038 0.00000 0.00000 0.00000 +5 +time= 161.000 (fs) Energy= -8.21176 (Hartree) Temperature= 342.569 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02551 -0.00850 0.03462 -0.01562 0.00196 -0.01636 -150.33068 -1188.34937 17.21004 0.15451 0.00000 0.00000 0.00000 + H -0.22898 0.36219 -0.98222 -0.00151 -0.00658 0.00494 -460.14790 -1216.86635 924.00929 -0.03143 0.00000 0.00000 0.00000 + H 0.77061 0.73244 0.37432 -0.00043 -0.01358 0.00796 2343.84436 828.48089 2723.79598 -0.03674 0.00000 0.00000 0.00000 + H -0.92010 0.02272 0.62290 0.01219 0.00254 -0.00179 -730.45589 468.11819 -2094.22763 -0.04113 0.00000 0.00000 0.00000 + H 0.33428 -1.07635 -0.06612 0.00527 0.01579 0.00516 -301.34552 1713.60452 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0.00000 10.00000 + C 0.01606 -0.03157 0.02855 0.00604 0.05401 0.00204 -518.80653 -1014.58310 -368.21234 0.13044 0.00000 0.00000 0.00000 + H -0.24476 0.32944 -0.96427 0.00099 0.00227 -0.00821 -833.68370 -1620.81945 814.69170 -0.02047 0.00000 0.00000 0.00000 + H 0.80494 0.72265 0.43150 -0.02245 -0.02933 -0.00726 1319.96576 -1026.01896 2789.58734 -0.07560 0.00000 0.00000 0.00000 + H -0.92402 0.03408 0.57622 0.00123 -0.00140 0.00930 -51.94950 656.49659 -2297.82967 -0.02968 0.00000 0.00000 0.00000 + H 0.33320 -1.02956 -0.08335 0.01415 -0.02547 0.00403 144.26092 2302.34039 -792.88818 -0.00469 0.00000 0.00000 0.00000 +5 +time= 164.000 (fs) Energy= -8.20834 (Hartree) Temperature= 211.871 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01128 -0.03564 0.02476 0.01174 0.06155 0.00678 -478.47320 -407.37044 -379.44130 0.11907 0.00000 0.00000 0.00000 + H -0.25245 0.31818 -0.96035 0.00225 0.00602 -0.01351 -769.26567 -1125.64919 391.97978 -0.01730 0.00000 0.00000 0.00000 + H 0.80724 0.70178 0.45563 -0.02456 -0.02772 -0.01107 230.45815 -2086.87509 2413.18054 -0.08096 0.00000 0.00000 0.00000 + H -0.92378 0.04379 0.55763 -0.00466 -0.00343 0.01404 24.47654 970.90360 -1858.98822 -0.02471 0.00000 0.00000 0.00000 + H 0.34177 -1.01524 -0.08949 0.01522 -0.03639 0.00368 856.40715 1431.64471 -613.26742 0.00390 0.00000 0.00000 0.00000 +5 +time= 165.000 (fs) Energy= -8.20975 (Hartree) Temperature= 192.362 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00778 -0.03196 0.02165 0.01444 0.04880 0.00563 -349.71052 368.09374 -311.38079 0.11967 0.00000 0.00000 0.00000 + H -0.25823 0.31510 -0.96268 0.00401 0.00793 -0.01486 -577.94258 -308.51485 -232.25647 -0.01746 0.00000 0.00000 0.00000 + H 0.79826 0.67247 0.47472 -0.02079 -0.02050 -0.01163 -898.35066 -2930.68560 1908.93032 -0.07532 0.00000 0.00000 0.00000 + H -0.92502 0.05702 0.54636 -0.00792 -0.00553 0.01629 -124.69177 1322.87675 -1127.01829 -0.02181 0.00000 0.00000 0.00000 + H 0.35863 -1.01363 -0.09340 0.01026 -0.03065 0.00453 1685.98282 160.55484 -391.52874 -0.00508 0.00000 0.00000 0.00000 +5 +time= 166.000 (fs) Energy= -8.21226 (Hartree) Temperature= 335.579 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00606 -0.02129 0.01933 0.01073 0.02138 -0.00155 -171.92539 1067.37574 -231.97936 0.12820 0.00000 0.00000 0.00000 + H -0.26085 0.32089 -0.97175 0.00634 0.00774 -0.01139 -262.26006 578.78639 -907.39958 -0.02201 0.00000 0.00000 0.00000 + H 0.78022 0.63805 0.48865 -0.01065 -0.00802 -0.00815 -1803.70235 -3442.86760 1393.06682 -0.05743 0.00000 0.00000 0.00000 + H -0.92899 0.07250 0.54367 -0.00713 -0.00765 0.01516 -396.74180 1547.94512 -268.65256 -0.02287 0.00000 0.00000 0.00000 + H 0.38172 -1.02215 -0.09452 0.00074 -0.01342 0.00592 2308.98557 -851.34003 -112.19830 -0.02590 0.00000 0.00000 0.00000 +5 +time= 167.000 (fs) Energy= -8.21274 (Hartree) Temperature= 475.508 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00592 -0.00657 0.01713 -0.00205 -0.00977 -0.01292 -14.06817 1472.13104 -219.91582 0.13462 0.00000 0.00000 0.00000 + H -0.25922 0.33364 -0.98625 0.00877 0.00609 -0.00437 162.85357 1275.81131 -1449.78963 -0.03022 0.00000 0.00000 0.00000 + H 0.75808 0.60283 0.49876 0.00528 0.00837 -0.00036 -2214.76268 -3521.65097 1010.51795 -0.02904 0.00000 0.00000 0.00000 + H -0.93534 0.08738 0.54864 -0.00272 -0.00950 0.01101 -634.61278 1487.60108 496.23640 -0.02838 0.00000 0.00000 0.00000 + H 0.40630 -1.03410 -0.09254 -0.00924 0.00483 0.00667 2458.71382 -1195.76262 197.82346 -0.04699 0.00000 0.00000 0.00000 +5 +time= 168.000 (fs) Energy= -8.21046 (Hartree) Temperature= 447.284 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00609 0.00827 0.01374 -0.01925 -0.03511 -0.02421 16.48003 1484.03092 -338.60052 0.13539 0.00000 0.00000 0.00000 + H -0.25289 0.34992 -1.00355 0.01059 0.00401 0.00356 633.39175 1627.87310 -1730.40891 -0.03913 0.00000 0.00000 0.00000 + H 0.73892 0.57225 0.50803 0.02218 0.02406 0.00925 -1916.01287 -3057.71405 927.19083 0.00072 0.00000 0.00000 0.00000 + H -0.94264 0.09810 0.55836 0.00325 -0.01064 0.00520 -729.81498 1072.20751 972.70973 -0.03611 0.00000 0.00000 0.00000 + H 0.42673 -1.04316 -0.08794 -0.01675 0.01771 0.00622 2042.45681 -906.05200 460.49795 -0.06087 0.00000 0.00000 0.00000 +5 +time= 169.000 (fs) Energy= -8.20823 (Hartree) Temperature= 297.142 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00449 0.01964 0.00768 -0.02906 -0.04694 -0.02801 -159.22241 1136.42533 -606.19214 0.13717 0.00000 0.00000 0.00000 + H -0.24231 0.36615 -1.02078 0.01117 0.00229 0.00983 1058.45324 1622.52019 -1722.92084 -0.04522 0.00000 0.00000 0.00000 + H 0.72971 0.55149 0.52018 0.03028 0.03169 0.01415 -920.64616 -2075.74850 1214.82928 0.01632 0.00000 0.00000 0.00000 + H -0.94930 0.10156 0.56898 0.00843 -0.01074 -0.00066 -666.21018 345.59503 1061.24471 -0.04255 0.00000 0.00000 0.00000 + H 0.43795 -1.04554 -0.08195 -0.02080 0.02375 0.00469 1121.67539 -237.03626 599.02084 -0.06572 0.00000 0.00000 0.00000 +5 +time= 170.000 (fs) Energy= -8.20879 (Hartree) Temperature= 236.662 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00048 0.02536 -0.00190 -0.02360 -0.04273 -0.01915 -497.22270 572.25292 -957.50784 0.14577 0.00000 0.00000 0.00000 + H -0.22840 0.37980 -1.03553 0.01026 0.00136 0.01291 1390.20140 1364.73057 -1474.68803 -0.04678 0.00000 0.00000 0.00000 + H 0.73323 0.54263 0.53693 0.02344 0.02770 0.00919 351.76949 -886.28962 1675.76349 0.00889 0.00000 0.00000 0.00000 + H -0.95399 0.09602 0.57691 0.01126 -0.00968 -0.00536 -469.09789 -553.76781 793.41983 -0.04551 0.00000 0.00000 0.00000 + H 0.43674 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10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01887 0.02089 -0.02786 0.00820 -0.00744 0.01737 -1006.54020 -438.28127 -1347.33364 0.15725 0.00000 0.00000 0.00000 + H -0.19272 0.39784 -1.05140 0.00492 0.00213 0.00880 1910.68642 777.50069 -535.23815 -0.04037 0.00000 0.00000 0.00000 + H 0.76067 0.54917 0.57304 -0.00900 0.00544 -0.01419 1476.43984 580.64999 1695.27361 -0.03909 0.00000 0.00000 0.00000 + H -0.95300 0.06048 0.57825 0.00778 -0.00439 -0.00900 250.90574 -2119.35101 -182.17776 -0.04200 0.00000 0.00000 0.00000 + H 0.39810 -1.00868 -0.06699 -0.01182 0.00418 -0.00287 -2454.63856 1817.14288 399.51856 -0.03578 0.00000 0.00000 0.00000 +5 +time= 173.000 (fs) Energy= -8.21149 (Hartree) Temperature= 490.702 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02858 0.01463 -0.03990 0.01947 0.01330 0.03135 -971.16287 -626.03696 -1203.40753 0.14792 0.00000 0.00000 0.00000 + H -0.17119 0.40510 -1.05171 0.00145 0.00331 0.00340 2153.56644 726.08250 -30.58347 -0.03640 0.00000 0.00000 0.00000 + H 0.77101 0.55609 0.58372 -0.01986 -0.00299 -0.02162 1034.04513 692.29476 1067.86060 -0.05802 0.00000 0.00000 0.00000 + H -0.94665 0.03556 0.57271 0.00174 -0.00071 -0.00771 634.89123 -2491.62398 -554.19965 -0.03750 0.00000 0.00000 0.00000 + H 0.36775 -0.99002 -0.06370 -0.00266 -0.01294 -0.00532 -3035.88156 1866.80646 329.23502 -0.01601 0.00000 0.00000 0.00000 +5 +time= 174.000 (fs) Energy= -8.20956 (Hartree) Temperature= 359.557 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03624 0.00918 -0.04844 0.02636 0.03005 0.03855 -766.19593 -544.55416 -854.32800 0.13329 0.00000 0.00000 0.00000 + H -0.14771 0.41426 -1.04816 -0.00194 0.00417 -0.00203 2347.94904 915.82763 355.15276 -0.03376 0.00000 0.00000 0.00000 + H 0.77281 0.56181 0.58594 -0.02473 -0.00814 -0.02415 179.72011 571.93954 222.12557 -0.06893 0.00000 0.00000 0.00000 + H -0.93821 0.01057 0.56556 -0.00599 0.00307 -0.00494 843.87424 -2499.63483 -715.20144 -0.03178 0.00000 0.00000 0.00000 + H 0.33731 -0.97745 -0.06084 0.00647 -0.02914 -0.00732 -3043.71773 1256.48454 285.72851 0.00118 0.00000 0.00000 0.00000 +5 +time= 175.000 (fs) Energy= -8.20864 (Hartree) Temperature= 211.103 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04075 0.00693 -0.05224 0.03082 0.03525 0.03861 -450.94851 -224.86276 -379.95564 0.12300 0.00000 0.00000 0.00000 + H -0.12313 0.42743 -1.04247 -0.00494 0.00395 -0.00566 2457.20003 1316.70118 569.06921 -0.03291 0.00000 0.00000 0.00000 + H 0.76448 0.56548 0.57941 -0.02406 -0.01011 -0.02207 -832.87032 366.65331 -652.81567 -0.07125 0.00000 0.00000 0.00000 + H -0.93068 -0.01097 0.55911 -0.01340 0.00641 -0.00199 753.61827 -2153.36959 -644.58087 -0.02574 0.00000 0.00000 0.00000 + H 0.31210 -0.97728 -0.05845 0.01174 -0.03548 -0.00879 -2520.61026 17.45651 239.49655 0.00690 0.00000 0.00000 0.00000 +5 +time= 176.000 (fs) Energy= -8.20984 (Hartree) Temperature= 187.631 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04141 0.00909 -0.05097 0.03185 0.02456 0.03213 -66.09037 215.28835 127.37804 0.12254 0.00000 0.00000 0.00000 + H -0.09844 0.44548 -1.03609 -0.00751 0.00216 -0.00644 2469.78653 1805.37301 637.22026 -0.03391 0.00000 0.00000 0.00000 + H 0.74687 0.56711 0.56549 -0.01780 -0.00859 -0.01539 -1761.20941 163.22456 -1392.52534 -0.06366 0.00000 0.00000 0.00000 + H -0.92718 -0.02640 0.55516 -0.01787 0.00895 -0.00053 349.85459 -1543.44207 -395.81855 -0.02178 0.00000 0.00000 0.00000 + H 0.29524 -0.99163 -0.05691 0.01149 -0.02710 -0.00967 -1686.54023 -1435.14809 153.63262 -0.00319 0.00000 0.00000 0.00000 +5 +time= 177.000 (fs) Energy= -8.21153 (Hartree) Temperature= 298.943 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03793 0.01495 -0.04518 0.02505 0.00205 0.01994 347.79397 586.57018 578.93488 0.12794 0.00000 0.00000 0.00000 + H -0.07463 0.46730 -1.02971 -0.00965 -0.00102 -0.00456 2380.72279 2181.51034 638.15197 -0.03667 0.00000 0.00000 0.00000 + H 0.72330 0.56721 0.54716 -0.00558 -0.00293 -0.00390 -2356.86178 10.15510 -1832.51087 -0.04482 0.00000 0.00000 0.00000 + H -0.92967 -0.03473 0.55411 -0.01748 0.01061 -0.00166 -248.86972 -832.87531 -104.09439 -0.02266 0.00000 0.00000 0.00000 + H 0.28683 -1.01662 -0.05695 0.00780 -0.00883 -0.00969 -840.22166 -2499.23837 -4.41216 -0.02379 0.00000 0.00000 0.00000 +5 +time= 178.000 (fs) Energy= -8.21117 (Hartree) Temperature= 399.280 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03086 0.02211 -0.03622 0.00858 -0.02363 0.00371 707.55212 715.29436 895.88290 0.13127 0.00000 0.00000 0.00000 + H -0.05303 0.48982 -1.02324 -0.01126 -0.00480 -0.00120 2160.42699 2252.60671 647.11851 -0.04047 0.00000 0.00000 0.00000 + H 0.69954 0.56708 0.52925 0.01139 0.00655 0.01129 -2376.56664 -12.62597 -1791.50973 -0.01688 0.00000 0.00000 0.00000 + H -0.93821 -0.03662 0.55459 -0.01239 0.01152 -0.00494 -854.34233 -189.24057 47.66120 -0.02881 0.00000 0.00000 0.00000 + H 0.28482 -1.04475 -0.05944 0.00383 0.01026 -0.00869 -201.19907 -2812.85222 -248.22634 -0.04511 0.00000 0.00000 0.00000 +5 +time= 179.000 (fs) Energy= -8.20876 (Hartree) Temperature= 358.528 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02191 0.02731 -0.02604 -0.01146 -0.04398 -0.01194 894.29246 520.57031 1017.45012 0.13114 0.00000 0.00000 0.00000 + H -0.03547 0.50903 -1.01631 -0.01214 -0.00819 0.00220 1755.93048 1920.23996 692.89223 -0.04360 0.00000 0.00000 0.00000 + H 0.68288 0.56922 0.51793 0.02721 0.01607 0.02544 -1666.06207 213.83272 -1131.24537 0.00991 0.00000 0.00000 0.00000 + H -0.95135 -0.03381 0.55368 -0.00471 0.01176 -0.00871 -1314.37202 281.75170 -90.75282 -0.03726 0.00000 0.00000 0.00000 + H 0.28620 -1.06879 -0.06515 0.00120 0.02429 -0.00683 137.40970 -2404.04509 -571.16863 -0.06019 0.00000 0.00000 0.00000 +5 +time= 180.000 (fs) Energy= -8.20740 (Hartree) Temperature= 233.102 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01358 0.02765 -0.01674 -0.02308 -0.05058 -0.01948 833.58655 34.03552 930.54138 0.13474 0.00000 0.00000 0.00000 + H -0.02402 0.52115 -1.00869 -0.01207 -0.01038 0.00457 1144.26963 1212.68154 762.17361 -0.04427 0.00000 0.00000 0.00000 + H 0.67947 0.57623 0.51876 0.03218 0.01838 0.03083 -340.91834 700.67389 82.14747 0.01988 0.00000 0.00000 0.00000 + H -0.96696 -0.02824 0.54810 0.00292 0.01129 -0.01127 -1560.23492 556.69338 -558.63949 -0.04392 0.00000 0.00000 0.00000 + H 0.28802 -1.08392 -0.07461 0.00011 0.03129 -0.00454 182.22670 -1512.70913 -946.31854 -0.06643 0.00000 0.00000 0.00000 +5 +time= 181.000 (fs) Energy= -8.20910 (Hartree) Temperature= 212.986 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00776 0.02164 -0.00966 -0.02044 -0.04005 -0.01553 582.16167 -601.43774 708.00544 0.14583 0.00000 0.00000 0.00000 + H -0.02009 0.52391 -1.00025 -0.01097 -0.01088 0.00534 393.64215 275.38055 844.10750 -0.04192 0.00000 0.00000 0.00000 + H 0.69034 0.58802 0.53333 0.02250 0.00997 0.02422 1086.77446 1179.02840 1457.13287 0.00650 0.00000 0.00000 0.00000 + H -0.98269 -0.02138 0.53553 0.00855 0.01002 -0.01169 -1572.92739 686.13103 -1256.60512 -0.04657 0.00000 0.00000 0.00000 + H 0.28833 -1.08790 -0.08774 0.00042 0.03097 -0.00225 31.09473 -398.69825 -1312.97545 -0.06383 0.00000 0.00000 0.00000 +5 +time= 182.000 (fs) Energy= -8.21193 (Hartree) Temperature= 347.585 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00474 0.00988 -0.00480 -0.00981 -0.01754 -0.00504 301.21064 -1175.78335 485.67780 0.15670 0.00000 0.00000 0.00000 + H -0.02352 0.51721 -0.99077 -0.00892 -0.00958 0.00433 -343.21818 -669.22230 947.93189 -0.03743 0.00000 0.00000 0.00000 + H 0.71031 0.60063 0.55823 0.00539 -0.00397 0.01091 1997.53603 1260.81293 2490.41152 -0.02032 0.00000 0.00000 0.00000 + H -0.99618 -0.01367 0.51562 0.01125 0.00797 -0.00981 -1349.10254 770.52313 -1990.82688 -0.04558 0.00000 0.00000 0.00000 + H 0.28688 -1.08073 -0.10357 0.00209 0.02319 -0.00033 -145.24933 716.87948 -1582.63452 -0.05337 0.00000 0.00000 0.00000 +5 +time= 183.000 (fs) Energy= -8.21317 (Hartree) Temperature= 487.782 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00350 -0.00520 -0.00108 0.00022 0.00944 0.00560 124.18806 -1508.20493 371.86613 0.15790 0.00000 0.00000 0.00000 + H -0.03271 0.50320 -0.98009 -0.00612 -0.00665 0.00166 -918.82174 -1401.16065 1067.87193 -0.03221 0.00000 0.00000 0.00000 + H 0.73157 0.60868 0.58757 -0.01007 -0.01623 -0.00205 2126.27236 804.90873 2933.87228 -0.04667 0.00000 0.00000 0.00000 + H -1.00549 -0.00465 0.48995 0.01086 0.00527 -0.00600 -931.62884 902.31120 -2567.37479 -0.04253 0.00000 0.00000 0.00000 + H 0.28509 -1.06475 -0.12049 0.00515 0.00823 0.00083 -178.84765 1598.05319 -1692.24765 -0.03649 0.00000 0.00000 0.00000 +5 +time= 184.000 (fs) Energy= -8.21218 (Hartree) Temperature= 499.288 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00269 -0.02026 0.00289 0.00609 0.03535 0.01335 81.77680 -1505.85403 397.42633 0.14809 0.00000 0.00000 0.00000 + H -0.04535 0.48554 -0.96857 -0.00285 -0.00264 -0.00216 -1263.88521 -1765.83026 1151.72285 -0.02734 0.00000 0.00000 0.00000 + H 0.74744 0.60836 0.61592 -0.01996 -0.02357 -0.01131 1587.05263 -31.31669 2834.76177 -0.06562 0.00000 0.00000 0.00000 + H -1.00990 0.00660 0.46134 0.00769 0.00212 -0.00083 -440.62869 1124.50747 -2860.60350 -0.03849 0.00000 0.00000 0.00000 + H 0.28540 -1.04509 -0.13698 0.00903 -0.01125 0.00098 30.93404 1965.82135 -1649.44566 -0.01664 0.00000 0.00000 0.00000 +5 +time= 185.000 (fs) Energy= -8.21030 (Hartree) Temperature= 385.999 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00133 -0.03184 0.00827 0.00893 0.05330 0.01685 135.37479 -1157.74788 538.01427 0.13425 0.00000 0.00000 0.00000 + H -0.05911 0.46861 -0.95727 0.00061 0.00159 -0.00610 -1375.87580 -1693.96309 1130.42722 -0.02331 0.00000 0.00000 0.00000 + H 0.75377 0.59847 0.63955 -0.02401 -0.02571 -0.01624 632.87038 -989.81667 2363.15228 -0.07580 0.00000 0.00000 0.00000 + H -1.01024 0.02090 0.43318 0.00260 -0.00124 0.00485 -33.77331 1430.87472 -2816.31315 -0.03373 0.00000 0.00000 0.00000 + H 0.29044 -1.02896 -0.15215 0.01185 -0.02796 0.00066 504.07518 1613.58838 -1516.19069 -0.00140 0.00000 0.00000 0.00000 +5 +time= 186.000 (fs) Energy= -8.20970 (Hartree) Temperature= 274.773 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00107 -0.03721 0.01571 0.01036 0.05518 0.01416 240.09402 -537.62551 743.82028 0.12599 0.00000 0.00000 0.00000 + H -0.07189 0.45645 -0.94761 0.00406 0.00500 -0.00873 -1278.17587 -1215.74923 966.25195 -0.02068 0.00000 0.00000 0.00000 + H 0.74896 0.57991 0.65654 -0.02253 -0.02295 -0.01676 -481.04939 -1855.50404 1699.60399 -0.07673 0.00000 0.00000 0.00000 + H -1.00861 0.03860 0.40876 -0.00282 -0.00456 0.00994 162.23737 1769.90848 -2441.72168 -0.02873 0.00000 0.00000 0.00000 + H 0.30199 -1.02259 -0.16562 0.01090 -0.03269 0.00138 1155.38304 637.23874 -1347.80555 0.00015 0.00000 0.00000 0.00000 +5 +time= 187.000 (fs) Energy= -8.21080 (Hartree) Temperature= 290.161 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00477 -0.03542 0.02513 0.00906 0.03933 0.00346 369.97127 179.75932 942.21737 0.12655 0.00000 0.00000 0.00000 + H -0.08180 0.45165 -0.94085 0.00736 0.00679 -0.00884 -990.87701 -480.06265 676.24655 -0.02060 0.00000 0.00000 0.00000 + H 0.73393 0.55495 0.66669 -0.01523 -0.01528 -0.01222 -1502.73425 -2495.89089 1014.64989 -0.06690 0.00000 0.00000 0.00000 + H -1.00751 0.05895 0.39064 -0.00654 -0.00769 0.01344 110.78707 2034.57519 -1812.29944 -0.02515 0.00000 0.00000 0.00000 + H 0.31978 -1.02741 -0.17702 0.00534 -0.02310 0.00413 1779.20199 -482.70583 -1140.15718 -0.01390 0.00000 0.00000 0.00000 +5 +time= 188.000 (fs) Energy= -8.21146 (Hartree) Temperature= 390.247 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00972 -0.02773 0.03549 0.00095 0.01294 -0.01491 495.02361 768.49865 1036.03813 0.12976 0.00000 0.00000 0.00000 + H -0.08721 0.45445 -0.93764 0.01029 0.00680 -0.00607 -540.97484 279.86108 320.81068 -0.02399 0.00000 0.00000 0.00000 + H 0.71229 0.52673 0.67162 -0.00178 -0.00288 -0.00188 -2164.86267 -2822.26113 492.88222 -0.04500 0.00000 0.00000 0.00000 + H -1.00874 0.07977 0.37993 -0.00696 -0.01048 0.01476 -123.41707 2081.73005 -1070.93550 -0.02520 0.00000 0.00000 0.00000 + H 0.34108 -1.03936 -0.18559 -0.00253 -0.00628 0.00804 2129.93259 -1194.36946 -856.92395 -0.03558 0.00000 0.00000 0.00000 +5 +time= 189.000 (fs) Energy= -8.20973 (Hartree) Temperature= 402.441 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01516 -0.01716 0.04472 -0.01478 -0.01402 -0.03706 544.13924 1057.48373 922.91494 0.12886 0.00000 0.00000 0.00000 + H -0.08710 0.46294 -0.93793 0.01256 0.00563 -0.00134 10.90119 849.35423 -29.18327 -0.02997 0.00000 0.00000 0.00000 + H 0.69022 0.49944 0.67511 0.01566 0.01201 0.01292 -2207.09922 -2729.38863 349.51804 -0.01484 0.00000 0.00000 0.00000 + H -1.01294 0.09777 0.37598 -0.00388 -0.01273 0.01401 -420.37966 1800.33368 -395.46864 -0.02931 0.00000 0.00000 0.00000 + H 0.36159 -1.05205 -0.19071 -0.00966 0.00920 0.01141 2050.90330 -1269.08521 -511.94777 -0.05475 0.00000 0.00000 0.00000 +5 +time= 190.000 (fs) Energy= -8.20695 (Hartree) Temperature= 252.196 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01937 -0.00721 0.05008 -0.03016 -0.03220 -0.05406 420.86259 994.38215 535.52502 0.12660 0.00000 0.00000 0.00000 + H -0.08142 0.47414 -0.94122 0.01384 0.00413 0.00370 567.76982 1120.51573 -328.61613 -0.03565 0.00000 0.00000 0.00000 + H 0.67524 0.47800 0.68263 0.02931 0.02322 0.02529 -1497.36909 -2144.00973 751.69980 0.00981 0.00000 0.00000 0.00000 + H -1.01967 0.10945 0.37658 0.00125 -0.01412 0.01186 -672.56760 1167.70346 60.61752 -0.03505 0.00000 0.00000 0.00000 + H 0.37673 -1.06027 -0.19255 -0.01436 0.01903 0.01318 1514.09827 -822.02643 -183.94403 -0.06571 0.00000 0.00000 0.00000 +5 +time= 191.000 (fs) Energy= -8.20667 (Hartree) Temperature= 106.275 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02031 -0.00069 0.04909 -0.03358 -0.03491 -0.05501 93.82356 652.62509 -98.74006 0.13212 0.00000 0.00000 0.00000 + H -0.07094 0.48529 -0.94678 0.01388 0.00303 0.00741 1047.74966 1114.62780 -556.87176 -0.03824 0.00000 0.00000 0.00000 + H 0.67269 0.46589 0.69849 0.02940 0.02396 0.02542 -255.64949 -1210.23920 1585.97176 0.01263 0.00000 0.00000 0.00000 + H -1.02780 0.11208 0.37892 0.00637 -0.01437 0.00906 -812.48787 263.43401 233.97925 -0.03931 0.00000 0.00000 0.00000 + H 0.38279 -1.06121 -0.19201 -0.01620 0.02230 0.01307 606.01039 -94.14402 54.34507 -0.06720 0.00000 0.00000 0.00000 +5 +time= 192.000 (fs) Energy= -8.20942 (Hartree) Temperature= 175.098 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01699 0.00137 0.04091 -0.02337 -0.02345 -0.03850 -332.11988 205.60124 -817.88324 0.14530 0.00000 0.00000 0.00000 + H -0.05649 0.49490 -0.95362 0.01267 0.00262 0.00894 1445.29966 960.94388 -683.42062 -0.03722 0.00000 0.00000 0.00000 + H 0.68174 0.46256 0.72195 0.01588 0.01500 0.01215 905.71230 -333.53977 2346.22324 -0.00724 0.00000 0.00000 0.00000 + H -1.03564 0.10461 0.38081 0.00993 -0.01334 0.00617 -784.77202 -746.63512 188.63509 -0.04081 0.00000 0.00000 0.00000 + H 0.37802 -1.05420 -0.18994 -0.01518 0.01917 0.01120 -477.53202 700.75981 206.51294 -0.06004 0.00000 0.00000 0.00000 +5 +time= 193.000 (fs) Energy= -8.21213 (Hartree) Temperature= 398.539 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01013 -0.00018 0.02692 -0.00871 -0.00529 -0.01420 -685.30570 -154.55701 -1398.63753 0.15526 0.00000 0.00000 0.00000 + H -0.03836 0.50317 -0.96026 0.01041 0.00288 0.00825 1812.87560 826.88234 -664.57411 -0.03430 0.00000 0.00000 0.00000 + H 0.69606 0.46398 0.74719 -0.00146 0.00354 -0.00543 1431.75836 141.90794 2523.41127 -0.03488 0.00000 0.00000 0.00000 + H -1.04116 0.08795 0.38152 0.01113 -0.01104 0.00355 -552.10965 -1666.53402 71.26333 -0.04034 0.00000 0.00000 0.00000 + H 0.36321 -1.04039 -0.18658 -0.01131 0.00994 0.00779 -1480.65812 1381.11499 336.47042 -0.04573 0.00000 0.00000 0.00000 +5 +time= 194.000 (fs) Energy= -8.21278 (Hartree) Temperature= 558.084 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00147 -0.00324 0.00997 0.00276 0.01376 0.00859 -865.99451 -306.09902 -1694.88914 0.15480 0.00000 0.00000 0.00000 + H -0.01656 0.51156 -0.96522 0.00743 0.00351 0.00591 2180.17647 838.93836 -495.52673 -0.03175 0.00000 0.00000 0.00000 + H 0.70821 0.46584 0.76737 -0.01483 -0.00526 -0.01921 1214.59380 186.29500 2018.84769 -0.05729 0.00000 0.00000 0.00000 + H -1.04266 0.06455 0.38161 0.00973 -0.00764 0.00142 -149.49796 -2340.04785 8.81970 -0.03903 0.00000 0.00000 0.00000 + H 0.34139 -1.02299 -0.18175 -0.00504 -0.00431 0.00332 -2182.66241 1740.32559 482.71220 -0.02673 0.00000 0.00000 0.00000 +5 +time= 195.000 (fs) Energy= -8.21182 (Hartree) Temperature= 553.795 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00734 -0.00535 -0.00687 0.01003 0.02957 0.02533 -881.58858 -211.13543 -1684.69119 0.14623 0.00000 0.00000 0.00000 + H 0.00863 0.52205 -0.96752 0.00406 0.00398 0.00283 2518.40938 1049.23576 -229.95409 -0.03081 0.00000 0.00000 0.00000 + H 0.71278 0.46549 0.77785 -0.02211 -0.01024 -0.02667 457.30383 -35.13110 1047.46434 -0.07046 0.00000 0.00000 0.00000 + H -1.03964 0.03776 0.38214 0.00591 -0.00350 -0.00013 302.03344 -2678.74073 53.01148 -0.03697 0.00000 0.00000 0.00000 + H 0.31681 -1.00733 -0.17555 0.00215 -0.01976 -0.00132 -2458.05369 1565.76917 620.64773 -0.00799 0.00000 0.00000 0.00000 +5 +time= 196.000 (fs) Energy= -8.21098 (Hartree) Temperature= 451.117 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01517 -0.00428 -0.02114 0.01528 0.03642 0.03423 -782.57450 106.37067 -1427.14663 0.13717 0.00000 0.00000 0.00000 + H 0.03638 0.53645 -0.96690 0.00054 0.00374 0.00000 2775.45882 1439.76375 62.05248 -0.03151 0.00000 0.00000 0.00000 + H 0.70704 0.46205 0.77672 -0.02378 -0.01180 -0.02804 -573.78028 -344.29740 -112.79859 -0.07458 0.00000 0.00000 0.00000 + H -1.03314 0.01120 0.38413 0.00041 0.00092 -0.00118 650.01262 -2656.09083 199.09997 -0.03375 0.00000 0.00000 0.00000 + H 0.29385 -0.99945 -0.16847 0.00761 -0.02921 -0.00496 -2295.09848 787.78350 707.96188 0.00267 0.00000 0.00000 0.00000 +5 +time= 197.000 (fs) Energy= -8.21155 (Hartree) Temperature= 381.882 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02122 0.00126 -0.03132 0.01940 0.02934 0.03454 -605.37367 554.35666 -1017.20596 0.13360 0.00000 0.00000 0.00000 + H 0.06553 0.55565 -0.96360 -0.00302 0.00245 -0.00187 2915.43335 1920.59716 330.17778 -0.03343 0.00000 0.00000 0.00000 + H 0.69073 0.45576 0.76447 -0.02028 -0.01026 -0.02358 -1631.11354 -628.55585 -1224.93783 -0.06954 0.00000 0.00000 0.00000 + H -1.02530 -0.01194 0.38822 -0.00533 0.00508 -0.00211 783.70209 -2313.84373 408.79855 -0.02988 0.00000 0.00000 0.00000 + H 0.27578 -1.00299 -0.16115 0.00930 -0.02657 -0.00693 -1806.97353 -353.40827 731.65838 -0.00075 0.00000 0.00000 0.00000 +5 +time= 198.000 (fs) Energy= -8.21267 (Hartree) Temperature= 402.759 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02491 0.01098 -0.03696 0.01977 0.00994 0.02660 -368.93547 972.07029 -564.39886 0.13422 0.00000 0.00000 0.00000 + H 0.09476 0.57903 -0.95812 -0.00652 0.00015 -0.00255 2922.23896 2337.56328 547.69004 -0.03637 0.00000 0.00000 0.00000 + H 0.66599 0.44738 0.74371 -0.01131 -0.00550 -0.01287 -2473.74446 -837.68814 -2076.40837 -0.05415 0.00000 0.00000 0.00000 + H -1.01853 -0.02962 0.39436 -0.00955 0.00854 -0.00346 676.74363 -1767.86774 614.50337 -0.02732 0.00000 0.00000 0.00000 + H 0.26385 -1.01664 -0.15415 0.00770 -0.01319 -0.00761 -1193.40661 -1365.42814 699.98160 -0.01639 0.00000 0.00000 0.00000 +5 +time= 199.000 (fs) Energy= -8.21212 (Hartree) Temperature= 428.945 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02602 0.02288 -0.03875 0.01273 -0.01473 0.01155 -110.76259 1190.33713 -178.96008 0.13275 0.00000 0.00000 0.00000 + H 0.12252 0.60426 -0.95115 -0.00975 -0.00273 -0.00225 2776.78160 2522.78600 696.70918 -0.04018 0.00000 0.00000 0.00000 + H 0.63744 0.43808 0.71935 0.00306 0.00242 0.00419 -2855.11483 -930.89830 -2435.47477 -0.02833 0.00000 0.00000 0.00000 + H -1.01471 -0.04131 0.40155 -0.01094 0.01118 -0.00559 382.23144 -1169.60156 718.60445 -0.02804 0.00000 0.00000 0.00000 + H 0.25747 -1.03501 -0.14815 0.00496 0.00365 -0.00771 -638.53167 -1836.94035 599.93111 -0.03620 0.00000 0.00000 0.00000 diff --git a/tests/test_openmx.py b/tests/test_openmx.py new file mode 100644 index 000000000..90bf38240 --- /dev/null +++ b/tests/test_openmx.py @@ -0,0 +1,62 @@ +import unittest + +import numpy as np +from context import dpdata + + +class TestOPENMXTRAJProps: + def test_atom_names(self): + self.assertEqual(self.system.data["atom_names"], ["C", "H"]) + + def test_atom_numbs(self): + self.assertEqual(self.system.data["atom_numbs"], [1, 4]) + + def test_atom_types(self): + for ii in range(0, 1): + self.assertEqual(self.system.data["atom_types"][ii], 0) + for ii in range(1, 5): + self.assertEqual(self.system.data["atom_types"][ii], 1) + + def test_cell(self): + ref = 10.0 * np.eye(3) + self.assertEqual(self.system.get_nframes(), 200) + for ff in range(self.system.get_nframes()): + for ii in range(3): + for jj in range(3): + self.assertEqual(self.system["cells"][ff][ii][jj], ref[ii][jj]) + + def test_coord(self): + with open("openmx/Methane.md") as md_file: + lines = md_file.readlines() + lines = lines[-5:] + coords = [] + for line in lines: + parts = line.split() + for_line = [float(parts[1]), float(parts[2]), float(parts[3])] + coords.append(for_line) + coords = np.array(coords) + celll = 10.0 + ## Applying PBC ## + for ii in range(5): + for jj in range(3): + if coords[ii][jj] < 0: + coords[ii][jj] += celll + elif coords[ii][jj] >= celll: + coords[ii][jj] -= celll + self.assertAlmostEqual( + self.system["coords"][-1][ii][jj], coords[ii][jj] + ) + + +class TestOPENMXTraj(unittest.TestCase, TestOPENMXTRAJProps): + def setUp(self): + self.system = dpdata.System("openmx/Methane", fmt="openmx/out") + + +class TestOPENMXLabeledTraj(unittest.TestCase, TestOPENMXTRAJProps): + def setUp(self): + self.system = dpdata.LabeledSystem("openmx/Methane", fmt="openmx/out") + + +if __name__ == "__main__": + unittest.main() From af403372995525381ad052b71a9972cd35a15646 Mon Sep 17 00:00:00 2001 From: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com> Date: Tue, 26 Dec 2023 07:41:13 +0800 Subject: [PATCH 10/29] fix a bug when reading the key block of STRU (#591) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- dpdata/abacus/scf.py | 39 ++++++++++++++++++++++++++++++++++++--- 1 file changed, 36 insertions(+), 3 deletions(-) diff --git a/dpdata/abacus/scf.py b/dpdata/abacus/scf.py index 11f8e4111..975ef5397 100644 --- a/dpdata/abacus/scf.py +++ b/dpdata/abacus/scf.py @@ -10,6 +10,16 @@ ry2ev = EnergyConversion("rydberg", "eV").value() kbar2evperang3 = PressureConversion("kbar", "eV/angstrom^3").value() +ABACUS_STRU_KEYS = [ + "ATOMIC_SPECIES", + "NUMERICAL_ORBITAL", + "LATTICE_CONSTANT", + "LATTICE_VECTORS", + "ATOMIC_POSITIONS", + "NUMERICAL_DESCRIPTOR", + "PAW_FILES", +] + def CheckFile(ifile): if not os.path.isfile(ifile): @@ -43,6 +53,29 @@ def get_block(lines, keyword, skip=0, nlines=None): return ret +def get_stru_block(lines, keyword): + # return the block of lines after keyword in STRU file, and skip the blank lines + + def clean_comment(line): + return re.split("[#]", line)[0] + + ret = [] + found = False + for i in range(len(lines)): + if clean_comment(lines[i]).strip() == keyword: + found = True + for j in range(i + 1, len(lines)): + if clean_comment(lines[j]).strip() == "": + continue + elif clean_comment(lines[j]).strip() in ABACUS_STRU_KEYS: + break + else: + ret.append(clean_comment(lines[j])) + if not found: + return None + return ret + + def get_geometry_in(fname, inlines): geometry_path_in = os.path.join(fname, "STRU") for line in inlines: @@ -64,8 +97,8 @@ def get_path_out(fname, inlines): def get_cell(geometry_inlines): - cell_lines = get_block(geometry_inlines, "LATTICE_VECTORS", skip=0, nlines=3) - celldm_lines = get_block(geometry_inlines, "LATTICE_CONSTANT", skip=0, nlines=1) + cell_lines = get_stru_block(geometry_inlines, "LATTICE_VECTORS") + celldm_lines = get_stru_block(geometry_inlines, "LATTICE_CONSTANT") celldm = float(celldm_lines[0].split()[0]) * bohr2ang # lattice const is in Bohr cell = [] @@ -76,7 +109,7 @@ def get_cell(geometry_inlines): def get_coords(celldm, cell, geometry_inlines, inlines=None): - coords_lines = get_block(geometry_inlines, "ATOMIC_POSITIONS", skip=0) + coords_lines = get_stru_block(geometry_inlines, "ATOMIC_POSITIONS") # assuming that ATOMIC_POSITIONS is at the bottom of the STRU file coord_type = coords_lines[0].split()[0].lower() # cartisan or direct atom_names = [] # element abbr in periodic table From f22e66d66013d7c13675bd1878324c29a4b96c93 Mon Sep 17 00:00:00 2001 From: Han Wang <92130845+wanghan-iapcm@users.noreply.github.com> Date: Mon, 22 Jan 2024 12:06:17 +0800 Subject: [PATCH 11/29] print detailed information on outcar reading failure (#596) Co-authored-by: Han Wang Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- dpdata/vasp/outcar.py | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/dpdata/vasp/outcar.py b/dpdata/vasp/outcar.py index e8280d056..0eddac91a 100644 --- a/dpdata/vasp/outcar.py +++ b/dpdata/vasp/outcar.py @@ -142,7 +142,12 @@ def analyze_block(lines, ntot, nelm, ml=False): is_converge = False elif energy_token[ml_index] in ii: energy = float(ii.split()[energy_index[ml_index]]) - assert (force is not None) and len(coord) > 0 and len(cell) > 0 + if len(force) == 0: + raise ValueError("cannot find forces in OUTCAR block") + if len(coord) == 0: + raise ValueError("cannot find coordinates in OUTCAR block") + if len(cell) == 0: + raise ValueError("cannot find cell in OUTCAR block") return coord, cell, energy, force, virial, is_converge elif cell_token[ml_index] in ii: for dd in range(3): From 1355f7b53c40ec0c1275d211eaff6e66a82d414c Mon Sep 17 00:00:00 2001 From: LiuHanyu <41718895+lhycms@users.noreply.github.com> Date: Wed, 24 Jan 2024 10:25:41 +0800 Subject: [PATCH 12/29] Fix bug when reading file in "pwmat/movement" format (#599) PWmat adds `nonperiodic_Position` block to MOVEMENT file, used to output the atomic positions without non periodic boundary conditions. Due to the fact that dpdata previously locates the number of atoms based on the keyword `Position`, when MOVEMENT contains `nonperiodic_Position`, it will cause the number of atoms to double, resulting in a bug. --------- Co-authored-by: Uper <41718895+Hyliu-BUAA@users.noreply.github.com> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- dpdata/pwmat/movement.py | 4 +- tests/pwmat/MOVEMENT_1 | 764 +++++++++++++++++++++++++++++++++++ tests/pwmat/ref_cell_1 | 3 + tests/pwmat/ref_coord_1 | 72 ++++ tests/pwmat/ref_force_1 | 72 ++++ tests/test_pwmat_movement.py | 63 +++ 6 files changed, 976 insertions(+), 2 deletions(-) create mode 100644 tests/pwmat/MOVEMENT_1 create mode 100644 tests/pwmat/ref_cell_1 create mode 100644 tests/pwmat/ref_coord_1 create mode 100644 tests/pwmat/ref_force_1 diff --git a/dpdata/pwmat/movement.py b/dpdata/pwmat/movement.py index 2440641e5..748744d6d 100644 --- a/dpdata/pwmat/movement.py +++ b/dpdata/pwmat/movement.py @@ -18,7 +18,7 @@ def system_info(lines, type_idx_zero=False): nelm = 100 atomic_number = [] for idx, ii in enumerate(lines): - if "Position" in ii: + if ("Position" in ii) and ("nonperiodic_Position" not in ii): for kk in range(idx + 1, idx + 1 + natoms): min = kk for jj in range(kk + 1, idx + 1 + natoms): @@ -175,7 +175,7 @@ def analyze_block(lines, ntot, nelm): # cell.append([float(ss) # for ss in tmp_l.split()[0:3]]) # virial = np.zeros([3,3]) - elif "Position" in ii: + elif ("Position" in ii) and ("nonperiodic_Position" not in ii): for kk in range(idx + 1, idx + 1 + ntot): min = kk for jj in range(kk + 1, idx + 1 + ntot): diff --git a/tests/pwmat/MOVEMENT_1 b/tests/pwmat/MOVEMENT_1 new file mode 100644 index 000000000..94db8a209 --- /dev/null +++ b/tests/pwmat/MOVEMENT_1 @@ -0,0 +1,764 @@ + 72 atoms,Iteration (fs) = 0.1000000000E+01, Etot,Ep,Ek (eV) = -0.3576772281E+06 -0.3576828045E+06 0.5576424390E+01, SCF = 6 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1000000000E+01 0.59918E+03 0.30000E+03 0.59918E+03 0.10000E+03 0.59918E+03 + TOTAL MOMENTUM + 0.78114E+00 -0.73795E+00 0.32709E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1230339822E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734547E+03 -0.240455E+00 -0.244180E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.240469E+00 0.734396E+03 -0.246855E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.244205E+00 -0.246843E+00 0.734414E+03 + Pressure Internal(Hartree/bohr^3) + -0.4679719258E-02 0.1531957367E-05 0.1555724326E-05 + 0.1531957367E-05 -0.4678760910E-02 0.1572648837E-05 + 0.1555724326E-05 0.1572648837E-05 -0.4678871683E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999856394198265 0.999921687613475 0.000405401355338 1 1 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-0.034772794859077 0.005335094142859 +-0.011000331793801 0.017275684602558 0.012536074078033 + 0.018014529539251 0.052305789270276 0.046760600498551 \ No newline at end of file diff --git a/tests/test_pwmat_movement.py b/tests/test_pwmat_movement.py index e32c0f315..68a9e681a 100644 --- a/tests/test_pwmat_movement.py +++ b/tests/test_pwmat_movement.py @@ -58,10 +58,73 @@ def test_energy(self): self.assertEqual(self.system.data["energies"][0], ref_energy) +class TestpwmatSinglePointEnergy1: + def test_atom_names(self): + self.assertEqual(self.system.data["atom_names"], ["Cu"]) + + def test_atom_numbs(self): + self.assertEqual(self.system.data["atom_numbs"], [72]) + + def test_atom_types(self): + ref_type = [0] * 72 + ref_type = np.array(ref_type) + for ii in range(ref_type.shape[0]): + self.assertEqual(self.system.data["atom_types"][ii], ref_type[ii]) + + def test_cell(self): + fp = open("pwmat/ref_cell_1") + cell = [] + for ii in fp: + cell.append([float(jj) for jj in ii.split()]) + cell = np.array(cell) + for ii in range(cell.shape[0]): + for jj in range(cell.shape[1]): + self.assertEqual(self.system.data["cells"][0][ii][jj], cell[ii][jj]) + fp.close() + + def test_coord(self): + fp = open("pwmat/ref_coord_1") + fp_cell = open("pwmat/ref_cell_1") + cell = [] + for ii in fp_cell: + cell.append([float(jj) for jj in ii.split()]) + cell = np.array(cell) + coord = [] + for ii in fp: + coord.append([float(jj) for jj in ii.split()]) + coord = np.array(coord) + coord = np.matmul(coord, cell) + for ii in range(coord.shape[0]): + for jj in range(coord.shape[1]): + self.assertEqual(self.system.data["coords"][0][ii][jj], coord[ii][jj]) + fp_cell.close() + fp.close() + + def test_force(self): + fp = open("pwmat/ref_force_1") + force = [] + for ii in fp: + force.append([float(jj) for jj in ii.split()]) + force = np.array(force) + for ii in range(force.shape[0]): + for jj in range(force.shape[1]): + self.assertEqual(self.system.data["forces"][0][ii][jj], -force[ii][jj]) + fp.close() + + def test_energy(self): + ref_energy = -0.3576828045e06 + self.assertEqual(self.system.data["energies"][0], ref_energy) + + class TestpwmatLabeledOutput(unittest.TestCase, TestpwmatSinglePointEnergy): def setUp(self): self.system = dpdata.LabeledSystem("pwmat/MOVEMENT", fmt="pwmat/MOVEMENT") +class TestpwmatLabeledOutput1(unittest.TestCase, TestpwmatSinglePointEnergy1): + def setUp(self): + self.system = dpdata.LabeledSystem("pwmat/MOVEMENT_1", fmt="pwmat/movement") + + if __name__ == "__main__": unittest.main() From 5ad17512fc149681bfd6f09ecb7b83063d89b5a6 Mon Sep 17 00:00:00 2001 From: hl2500 <49323647+hl2500@users.noreply.github.com> Date: Tue, 23 Jan 2024 22:22:33 -0500 Subject: [PATCH 13/29] Orca support (#597) Added support for ORCA single point energy files --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- dpdata/orca/__init__.py | 0 dpdata/orca/output.py | 64 ++ dpdata/plugins/orca.py | 51 ++ tests/orca/orca.spout | 1350 ++++++++++++++++++++++++++++++++++++++ tests/test_orca_spout.py | 90 +++ 5 files changed, 1555 insertions(+) create mode 100644 dpdata/orca/__init__.py create mode 100644 dpdata/orca/output.py create mode 100644 dpdata/plugins/orca.py create mode 100644 tests/orca/orca.spout create mode 100644 tests/test_orca_spout.py diff --git a/dpdata/orca/__init__.py b/dpdata/orca/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/dpdata/orca/output.py b/dpdata/orca/output.py new file mode 100644 index 000000000..13f072f30 --- /dev/null +++ b/dpdata/orca/output.py @@ -0,0 +1,64 @@ +from typing import Tuple + +import numpy as np + + +def read_orca_sp_output(fn: str) -> Tuple[np.ndarray, np.ndarray, float, np.ndarray]: + """Read from ORCA output. + + Note that both the energy and the gradient should be printed. + + Parameters + ---------- + fn : str + file name + + Returns + ------- + np.ndarray + atomic symbols + np.ndarray + atomic coordinates + float + total potential energy + np.ndarray + atomic forces + """ + coord = None + symbols = None + forces = None + energy = None + with open(fn) as f: + flag = 0 + for line in f: + if flag in (1, 3, 4): + flag += 1 + elif flag == 2: + s = line.split() + if not len(s): + flag = 0 + else: + symbols.append(s[0].capitalize()) + coord.append([float(s[1]), float(s[2]), float(s[3])]) + elif flag == 5: + s = line.split() + if not len(s): + flag = 0 + else: + forces.append([float(s[3]), float(s[4]), float(s[5])]) + elif line.startswith("CARTESIAN COORDINATES (ANGSTROEM)"): + # coord + flag = 1 + coord = [] + symbols = [] + elif line.startswith("CARTESIAN GRADIENT"): + flag = 3 + forces = [] + elif line.startswith("FINAL SINGLE POINT ENERGY"): + energy = float(line.split()[-1]) + symbols = np.array(symbols) + forces = -np.array(forces) + coord = np.array(coord) + assert coord.shape == forces.shape + + return symbols, coord, energy, forces diff --git a/dpdata/plugins/orca.py b/dpdata/plugins/orca.py new file mode 100644 index 000000000..2585743e1 --- /dev/null +++ b/dpdata/plugins/orca.py @@ -0,0 +1,51 @@ +import numpy as np + +from dpdata.format import Format +from dpdata.orca.output import read_orca_sp_output +from dpdata.unit import EnergyConversion, ForceConversion + +energy_convert = EnergyConversion("hartree", "eV").value() +force_convert = ForceConversion("hartree/bohr", "eV/angstrom").value() + + +@Format.register("orca/spout") +class ORCASPOutFormat(Format): + """ORCA single point energy output. + + Note that both the energy and the gradient should be + printed into the output file. + """ + + def from_labeled_system(self, file_name: str, **kwargs) -> dict: + """Read from ORCA single point energy output. + + Parameters + ---------- + file_name : str + file name + **kwargs + keyword arguments + + Returns + ------- + dict + system data + """ + symbols, coord, energy, forces = read_orca_sp_output(file_name) + + atom_names, atom_types, atom_numbs = np.unique( + symbols, return_inverse=True, return_counts=True + ) + natoms = coord.shape[0] + + return { + "atom_types": atom_types, + "atom_names": list(atom_names), + "atom_numbs": list(atom_numbs), + "coords": coord.reshape((1, natoms, 3)), + "energies": np.array([energy * energy_convert]), + "forces": (forces * force_convert).reshape((1, natoms, 3)), + "cells": np.zeros((1, 3, 3)), + "orig": np.zeros(3), + "nopbc": True, + } diff --git a/tests/orca/orca.spout b/tests/orca/orca.spout new file mode 100644 index 000000000..7285bb69c --- /dev/null +++ b/tests/orca/orca.spout @@ -0,0 +1,1350 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.3 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.19 NO_AFFINITY VORTEX SINGLE_THREADED + Core in use : VORTEX + Copyright (c) 2011-2014, The OpenBLAS Project + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-SVP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of the SHARK integral package has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dopamine.inp +| 1> # avogadro generated ORCA input file +| 2> # Basic Mode +| 3> # +| 4> ! RHF DEF2-SVP SP ENGRAD PAL6 +| 5> +| 6> * xyz 0 1 +| 7> C -1.74744 2.17247 0.03844 +| 8> C -3.05879 1.67227 0.03011 +| 9> C -3.27420 0.28366 -0.00786 +| 10> C -2.17997 -0.58525 -0.03679 +| 11> C -0.64257 1.30482 0.01039 +| 12> C -0.87523 -0.08541 -0.02759 +| 13> H -1.58753 3.24402 0.06795 +| 14> H -0.06231 -0.79687 -0.05066 +| 15> H -2.34094 -1.65578 -0.06624 +| 16> C 0.74327 1.92237 0.02355 +| 17> C 1.91059 0.92572 0.00406 +| 18> H 0.83621 2.54508 0.94024 +| 19> H 0.83328 2.58745 -0.86317 +| 20> N 3.18351 1.63882 0.03702 +| 21> H 1.86317 0.29904 -0.91452 +| 22> H 1.84793 0.26910 0.89940 +| 23> H 3.28398 2.20442 -0.83723 +| 24> H 3.95753 0.93591 0.05242 +| 25> O -4.10991 2.51820 0.05880 +| 26> H -3.99914 3.47933 0.08641 +| 27> O -4.52084 -0.23396 -0.01684 +| 28> H -5.31660 0.31593 0.00260 +| 29> * +| 30> +| 31> +| 32> ****END OF INPUT**** +================================================================================ + + ******************************* + * Energy+Gradient Calculation * + ******************************* + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.747440 2.172470 0.038440 + C -3.058790 1.672270 0.030110 + C -3.274200 0.283660 -0.007860 + C -2.179970 -0.585250 -0.036790 + C -0.642570 1.304820 0.010390 + C -0.875230 -0.085410 -0.027590 + H -1.587530 3.244020 0.067950 + H -0.062310 -0.796870 -0.050660 + H -2.340940 -1.655780 -0.066240 + C 0.743270 1.922370 0.023550 + C 1.910590 0.925720 0.004060 + H 0.836210 2.545080 0.940240 + H 0.833280 2.587450 -0.863170 + N 3.183510 1.638820 0.037020 + H 1.863170 0.299040 -0.914520 + H 1.847930 0.269100 0.899400 + H 3.283980 2.204420 -0.837230 + H 3.957530 0.935910 0.052420 + O -4.109910 2.518200 0.058800 + H -3.999140 3.479330 0.086410 + O -4.520840 -0.233960 -0.016840 + H -5.316600 0.315930 0.002600 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -3.302183 4.105373 0.072641 + 1 C 6.0000 0 12.011 -5.780275 3.160132 0.056900 + 2 C 6.0000 0 12.011 -6.187341 0.536040 -0.014853 + 3 C 6.0000 0 12.011 -4.119546 -1.105962 -0.069523 + 4 C 6.0000 0 12.011 -1.214281 2.465752 0.019634 + 5 C 6.0000 0 12.011 -1.653945 -0.161402 -0.052138 + 6 H 1.0000 0 1.008 -2.999997 6.130309 0.128407 + 7 H 1.0000 0 1.008 -0.117749 -1.505866 -0.095734 + 8 H 1.0000 0 1.008 -4.423735 -3.128971 -0.125175 + 9 C 6.0000 0 12.011 1.404577 3.632753 0.044503 + 10 C 6.0000 0 12.011 3.610492 1.749357 0.007672 + 11 H 1.0000 0 1.008 1.580208 4.809504 1.776796 + 12 H 1.0000 0 1.008 1.574671 4.889572 -1.631155 + 13 N 7.0000 0 14.007 6.015962 3.096921 0.069958 + 14 H 1.0000 0 1.008 3.520881 0.565104 -1.728192 + 15 H 1.0000 0 1.008 3.492082 0.508525 1.699620 + 16 H 1.0000 0 1.008 6.205823 4.165750 -1.582135 + 17 H 1.0000 0 1.008 7.478648 1.768614 0.099059 + 18 O 8.0000 0 15.999 -7.766604 4.758708 0.111116 + 19 H 1.0000 0 1.008 -7.557279 6.574981 0.163291 + 20 O 8.0000 0 15.999 -8.543149 -0.442120 -0.031823 + 21 H 1.0000 0 1.008 -10.046918 0.597021 0.004913 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.403534200296 0.00000000 0.00000000 + C 2 1 0 1.405731454119 119.69467915 0.00000000 + C 3 2 1 1.397562458676 119.65269208 0.00000000 + C 1 2 3 1.405112465926 120.96341667 359.95022766 + C 4 3 2 1.397236963868 120.56881911 0.03310535 + H 1 2 3 1.083817997036 119.36465349 180.01105239 + H 6 4 3 1.080530648756 117.82961357 179.98212119 + H 4 3 2 1.082964969101 119.91927013 180.00952472 + C 5 1 2 1.517265202165 117.82077675 180.08269137 + C 10 5 1 1.535033245568 115.48087070 179.48702128 + H 10 5 1 1.112081896175 108.14311161 58.28337101 + H 10 5 1 1.112072643715 108.08511067 301.12822663 + N 11 10 5 1.459425674024 110.22701775 180.75013184 + H 11 10 5 1.112998515363 110.09965629 60.06129676 + H 11 10 5 1.112074554875 109.28628075 300.06689755 + H 14 11 10 1.046093037641 109.21292686 295.47945418 + H 14 11 10 1.045670401465 108.51172994 178.29078442 + O 2 1 3 1.349545825602 120.27793928 179.97865312 + H 19 2 1 0.967885934344 122.27062215 359.94102427 + O 3 2 1 1.349860138829 121.36515946 179.99411110 + H 21 3 2 0.967466228506 122.78835998 359.96510144 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.652295258151 0.00000000 0.00000000 + C 2 1 0 2.656447466124 119.69467915 0.00000000 + C 3 2 1 2.641010301947 119.65269208 0.00000000 + C 1 2 3 2.655277747958 120.96341667 359.95022766 + C 4 3 2 2.640395205903 120.56881911 0.03310535 + H 1 2 3 2.048119193414 119.36465349 180.01105239 + H 6 4 3 2.041907005456 117.82961357 179.98212119 + H 4 3 2 2.046507204231 119.91927013 180.00952472 + C 5 1 2 2.867215704620 117.82077675 180.08269137 + C 10 5 1 2.900792440588 115.48087070 179.48702128 + H 10 5 1 2.101530222262 108.14311161 58.28337101 + H 10 5 1 2.101512737648 108.08511067 301.12822663 + N 11 10 5 2.757914836719 110.22701775 180.75013184 + H 11 10 5 2.103262381497 110.09965629 60.06129676 + H 11 10 5 2.101516349216 109.28628075 300.06689755 + H 14 11 10 1.976829351742 109.21292686 295.47945418 + H 14 11 10 1.976030685116 108.51172994 178.29078442 + O 2 1 3 2.550272015565 120.27793928 179.97865312 + H 19 2 1 1.829039344784 122.27062215 359.94102427 + O 3 2 1 2.550865981484 121.36515946 179.99411110 + H 21 3 2 1.828246215694 122.78835998 359.96510144 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 4 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + Group 3 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9C basis set group => 1 +Atom 10C basis set group => 1 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13N basis set group => 3 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18O basis set group => 4 +Atom 19H basis set group => 2 +Atom 20O basis set group => 4 +Atom 21H basis set group => 2 + + + ************************************************************ + * Program running with 6 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file dopamine.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 22 +Number of basis functions ... 209 +Number of shells ... 99 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 99 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 4950 +Shell pairs after pre-screening ... 4240 +Total number of primitive shell pairs ... 17754 +Primitive shell pairs kept ... 10719 + la=0 lb=0: 1342 shell pairs + la=1 lb=0: 1565 shell pairs + la=1 lb=1: 477 shell pairs + la=2 lb=0: 505 shell pairs + la=2 lb=1: 297 shell pairs + la=2 lb=2: 54 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 588.177050698793 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 10.2 MB + + + ************************************************************ + * Program running with 6 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dopamine + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 82 + Basis Dimension Dim .... 209 + Nuclear Repulsion ENuc .... 588.1770506988 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 20 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 16 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold I (grad. norm) .... 1.000e-05 + Converg. threshold II (energy diff.) .... 1.000e-08 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 0.010 + NR start threshold (gradient norm) .... 0.001 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Orbital update algorithm .... Taylor + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Quad. conv. algorithm .... NR + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.145e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.006 sec + +Time for model grid setup = 0.056 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -512.6785606370 0.000000000000 0.06655899 0.00255672 0.2552117 0.7000 + 1 -512.8304655551 -0.151904918035 0.04952659 0.00198623 0.1569121 0.7000 + ***Turning on DIIS*** + 2 -512.9226986338 -0.092233078754 0.12575631 0.00459967 0.0869257 0.0000 + 3 -512.2705497676 0.652148866181 0.03917686 0.00093267 0.0484481 0.0000 + 4 -513.1056826882 -0.835132920524 0.00973451 0.00037032 0.0049339 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -513.10705599 -0.0013733061 0.002188 0.002188 0.003146 0.000136 + *** Restarting incremental Fock matrix formation *** + 6 -513.11335895 -0.0063029531 0.000883 0.002078 0.001236 0.000059 + 7 -513.11338221 -0.0000232610 0.000394 0.001652 0.001273 0.000048 + 8 -513.11338799 -0.0000057864 0.000168 0.000347 0.000256 0.000010 + 9 -513.11338870 -0.0000007078 0.000087 0.000187 0.000114 0.000004 + 10 -513.11338883 -0.0000001264 0.000034 0.000200 0.000102 0.000003 + 11 -513.11338887 -0.0000000372 0.000015 0.000034 0.000020 0.000001 + 12 -513.11338887 -0.0000000026 0.000003 0.000003 0.000009 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -513.11338887 Eh -13962.52515 eV + +Components: +Nuclear Repulsion : 588.17705070 Eh 16005.11123 eV +Electronic Energy : -1101.29043957 Eh -29967.63639 eV +One Electron Energy: -1866.28873819 Eh -50784.29839 eV +Two Electron Energy: 764.99829862 Eh 20816.66200 eV + +Virial components: +Potential Energy : -1023.69102205 Eh -27856.04888 eV +Kinetic Energy : 510.57763318 Eh 13893.52373 eV +Virial Ratio : 2.00496644 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.8645e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.6874e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0628e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 8.1082e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.5006e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dopamine.gbw) **** + **** DENSITY dopamine.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (dopamine.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dopamine.gbw) **** + **** DENSITY dopamine.scfp WAS UPDATED **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.582512 -560.0786 + 1 2.0000 -20.563086 -559.5500 + 2 2.0000 -15.541850 -422.9152 + 3 2.0000 -11.302324 -307.5519 + 4 2.0000 -11.295967 -307.3789 + 5 2.0000 -11.254656 -306.2548 + 6 2.0000 -11.239240 -305.8353 + 7 2.0000 -11.232796 -305.6599 + 8 2.0000 -11.232294 -305.6463 + 9 2.0000 -11.232251 -305.6451 + 10 2.0000 -11.228932 -305.5548 + 11 2.0000 -1.395191 -37.9651 + 12 2.0000 -1.362795 -37.0835 + 13 2.0000 -1.160468 -31.5779 + 14 2.0000 -1.129642 -30.7391 + 15 2.0000 -1.029530 -28.0149 + 16 2.0000 -0.996367 -27.1125 + 17 2.0000 -0.942362 -25.6430 + 18 2.0000 -0.857375 -23.3304 + 19 2.0000 -0.833311 -22.6756 + 20 2.0000 -0.792052 -21.5528 + 21 2.0000 -0.751668 -20.4539 + 22 2.0000 -0.716178 -19.4882 + 23 2.0000 -0.673104 -18.3161 + 24 2.0000 -0.655898 -17.8479 + 25 2.0000 -0.640195 -17.4206 + 26 2.0000 -0.611964 -16.6524 + 27 2.0000 -0.601508 -16.3679 + 28 2.0000 -0.599524 -16.3139 + 29 2.0000 -0.571109 -15.5407 + 30 2.0000 -0.564570 -15.3627 + 31 2.0000 -0.556233 -15.1359 + 32 2.0000 -0.548039 -14.9129 + 33 2.0000 -0.520950 -14.1758 + 34 2.0000 -0.509034 -13.8515 + 35 2.0000 -0.484125 -13.1737 + 36 2.0000 -0.481047 -13.0899 + 37 2.0000 -0.452177 -12.3044 + 38 2.0000 -0.386679 -10.5221 + 39 2.0000 -0.325493 -8.8571 + 40 2.0000 -0.291535 -7.9331 + 41 0.0000 0.133710 3.6384 + 42 0.0000 0.159547 4.3415 + 43 0.0000 0.168061 4.5732 + 44 0.0000 0.175208 4.7676 + 45 0.0000 0.200387 5.4528 + 46 0.0000 0.205803 5.6002 + 47 0.0000 0.220251 5.9933 + 48 0.0000 0.231073 6.2878 + 49 0.0000 0.242508 6.5990 + 50 0.0000 0.258924 7.0457 + 51 0.0000 0.288848 7.8600 + 52 0.0000 0.297917 8.1067 + 53 0.0000 0.308174 8.3858 + 54 0.0000 0.376892 10.2558 + 55 0.0000 0.380369 10.3504 + 56 0.0000 0.383648 10.4396 + 57 0.0000 0.413857 11.2616 + 58 0.0000 0.430964 11.7271 + 59 0.0000 0.460900 12.5417 + 60 0.0000 0.476127 12.9561 + 61 0.0000 0.486023 13.2254 + 62 0.0000 0.511371 13.9151 + 63 0.0000 0.529720 14.4144 + 64 0.0000 0.558811 15.2060 + 65 0.0000 0.600695 16.3458 + 66 0.0000 0.611694 16.6450 + 67 0.0000 0.644990 17.5511 + 68 0.0000 0.653368 17.7790 + 69 0.0000 0.673331 18.3223 + 70 0.0000 0.689943 18.7743 + 71 0.0000 0.700048 19.0493 + 72 0.0000 0.711892 19.3716 + 73 0.0000 0.727853 19.8059 + 74 0.0000 0.747489 20.3402 + 75 0.0000 0.751647 20.4533 + 76 0.0000 0.767100 20.8739 + 77 0.0000 0.778010 21.1707 + 78 0.0000 0.802256 21.8305 + 79 0.0000 0.834012 22.6946 + 80 0.0000 0.837310 22.7844 + 81 0.0000 0.850169 23.1343 + 82 0.0000 0.864490 23.5240 + 83 0.0000 0.870915 23.6988 + 84 0.0000 0.874517 23.7968 + 85 0.0000 0.885971 24.1085 + 86 0.0000 0.901929 24.5427 + 87 0.0000 0.912886 24.8409 + 88 0.0000 0.917862 24.9763 + 89 0.0000 0.929162 25.2838 + 90 0.0000 0.934730 25.4353 + 91 0.0000 0.943223 25.6664 + 92 0.0000 0.956377 26.0243 + 93 0.0000 0.970557 26.4102 + 94 0.0000 0.972744 26.4697 + 95 0.0000 0.998413 27.1682 + 96 0.0000 1.012153 27.5421 + 97 0.0000 1.042090 28.3567 + 98 0.0000 1.043649 28.3991 + 99 0.0000 1.064102 28.9557 + 100 0.0000 1.082027 29.4434 + 101 0.0000 1.093660 29.7600 + 102 0.0000 1.146780 31.2055 + 103 0.0000 1.151814 31.3425 + 104 0.0000 1.170701 31.8564 + 105 0.0000 1.209622 32.9155 + 106 0.0000 1.249923 34.0121 + 107 0.0000 1.277822 34.7713 + 108 0.0000 1.296574 35.2816 + 109 0.0000 1.320432 35.9308 + 110 0.0000 1.328204 36.1423 + 111 0.0000 1.349054 36.7096 + 112 0.0000 1.387070 37.7441 + 113 0.0000 1.432871 38.9904 + 114 0.0000 1.439989 39.1841 + 115 0.0000 1.472463 40.0678 + 116 0.0000 1.491236 40.5786 + 117 0.0000 1.503758 40.9193 + 118 0.0000 1.513240 41.1773 + 119 0.0000 1.522690 41.4345 + 120 0.0000 1.589442 43.2509 + 121 0.0000 1.593834 43.3704 + 122 0.0000 1.610257 43.8173 + 123 0.0000 1.615800 43.9681 + 124 0.0000 1.624293 44.1993 + 125 0.0000 1.641159 44.6582 + 126 0.0000 1.699814 46.2543 + 127 0.0000 1.769031 48.1378 + 128 0.0000 1.794704 48.8364 + 129 0.0000 1.812914 49.3319 + 130 0.0000 1.845949 50.2308 + 131 0.0000 1.858191 50.5640 + 132 0.0000 1.876424 51.0601 + 133 0.0000 1.897363 51.6299 + 134 0.0000 1.962612 53.4054 + 135 0.0000 1.973720 53.7077 + 136 0.0000 1.980529 53.8929 + 137 0.0000 1.995254 54.2936 + 138 0.0000 2.003295 54.5124 + 139 0.0000 2.016707 54.8774 + 140 0.0000 2.041239 55.5449 + 141 0.0000 2.048359 55.7387 + 142 0.0000 2.056967 55.9729 + 143 0.0000 2.073506 56.4230 + 144 0.0000 2.102070 57.2002 + 145 0.0000 2.108970 57.3880 + 146 0.0000 2.128574 57.9214 + 147 0.0000 2.129353 57.9426 + 148 0.0000 2.139431 58.2169 + 149 0.0000 2.160110 58.7796 + 150 0.0000 2.180778 59.3420 + 151 0.0000 2.194094 59.7043 + 152 0.0000 2.199474 59.8507 + 153 0.0000 2.209323 60.1187 + 154 0.0000 2.233851 60.7862 + 155 0.0000 2.264049 61.6079 + 156 0.0000 2.292949 62.3943 + 157 0.0000 2.328547 63.3630 + 158 0.0000 2.353196 64.0337 + 159 0.0000 2.386068 64.9282 + 160 0.0000 2.396850 65.2216 + 161 0.0000 2.431973 66.1774 + 162 0.0000 2.447855 66.6095 + 163 0.0000 2.464402 67.0598 + 164 0.0000 2.481870 67.5351 + 165 0.0000 2.518395 68.5290 + 166 0.0000 2.539287 69.0975 + 167 0.0000 2.550818 69.4113 + 168 0.0000 2.576999 70.1237 + 169 0.0000 2.593648 70.5768 + 170 0.0000 2.599903 70.7470 + 171 0.0000 2.644178 71.9517 + 172 0.0000 2.647941 72.0541 + 173 0.0000 2.674196 72.7686 + 174 0.0000 2.712068 73.7991 + 175 0.0000 2.730416 74.2984 + 176 0.0000 2.794514 76.0426 + 177 0.0000 2.833354 77.0995 + 178 0.0000 2.853120 77.6373 + 179 0.0000 2.890631 78.6581 + 180 0.0000 2.937856 79.9431 + 181 0.0000 2.946051 80.1661 + 182 0.0000 2.978523 81.0497 + 183 0.0000 2.990540 81.3767 + 184 0.0000 3.027876 82.3927 + 185 0.0000 3.108052 84.5744 + 186 0.0000 3.115810 84.7855 + 187 0.0000 3.171398 86.2981 + 188 0.0000 3.181488 86.5727 + 189 0.0000 3.198173 87.0267 + 190 0.0000 3.228962 87.8645 + 191 0.0000 3.231025 87.9206 + 192 0.0000 3.284378 89.3725 + 193 0.0000 3.309250 90.0493 + 194 0.0000 3.340994 90.9131 + 195 0.0000 3.360193 91.4355 + 196 0.0000 3.391735 92.2938 + 197 0.0000 3.410570 92.8063 + 198 0.0000 3.414464 92.9123 + 199 0.0000 3.463251 94.2399 + 200 0.0000 3.483717 94.7967 + 201 0.0000 3.603800 98.0644 + 202 0.0000 3.655720 99.4772 + 203 0.0000 3.748900 102.0128 + 204 0.0000 3.763301 102.4046 + 205 0.0000 3.855254 104.9068 + 206 0.0000 4.092399 111.3598 + 207 0.0000 4.198049 114.2347 + 208 0.0000 4.262423 115.9864 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.091167 + 1 C : 0.226660 + 2 C : 0.216986 + 3 C : -0.048539 + 4 C : -0.139953 + 5 C : -0.047398 + 6 H : 0.006831 + 7 H : 0.031351 + 8 H : 0.041188 + 9 C : 0.025565 + 10 C : 0.115109 + 11 H : 0.058329 + 12 H : 0.035990 + 13 N : -0.379821 + 14 H : 0.017916 + 15 H : 0.036933 + 16 H : 0.120814 + 17 H : 0.124192 + 18 O : -0.406863 + 19 H : 0.224684 + 20 O : -0.394688 + 21 H : 0.225879 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.213707 s : 3.213707 + pz : 1.072015 p : 2.836443 + px : 0.881181 + py : 0.883248 + dz2 : 0.003641 d : 0.041017 + dxz : 0.007744 + dyz : 0.003026 + dx2y2 : 0.014439 + dxy : 0.012167 + 1 C s : 2.993719 s : 2.993719 + pz : 0.990304 p : 2.692357 + px : 0.772081 + py : 0.929972 + dz2 : 0.006833 d : 0.087263 + dxz : 0.015022 + dyz : 0.012486 + dx2y2 : 0.024888 + dxy : 0.028034 + 2 C s : 3.008961 s : 3.008961 + pz : 0.997817 p : 2.686209 + px : 0.747689 + py : 0.940703 + dz2 : 0.006759 d : 0.087844 + dxz : 0.018301 + dyz : 0.008923 + dx2y2 : 0.028942 + dxy : 0.024918 + 3 C s : 3.180509 s : 3.180509 + pz : 1.017197 p : 2.825624 + px : 0.905561 + py : 0.902867 + dz2 : 0.003671 d : 0.042405 + dxz : 0.008105 + dyz : 0.003515 + dx2y2 : 0.012342 + dxy : 0.014772 + 4 C s : 3.030892 s : 3.030892 + pz : 0.983535 p : 3.056613 + px : 1.056088 + py : 1.016990 + dz2 : 0.004269 d : 0.052448 + dxz : 0.006639 + dyz : 0.008390 + dx2y2 : 0.015539 + dxy : 0.017612 + 5 C s : 3.158469 s : 3.158469 + pz : 1.030282 p : 2.845985 + px : 0.877791 + py : 0.937913 + dz2 : 0.003636 d : 0.042944 + dxz : 0.005083 + dyz : 0.005752 + dx2y2 : 0.013822 + dxy : 0.014652 + 6 H s : 0.967290 s : 0.967290 + pz : 0.004732 p : 0.025879 + px : 0.002992 + py : 0.018155 + 7 H s : 0.942692 s : 0.942692 + pz : 0.004576 p : 0.025957 + px : 0.011664 + py : 0.009717 + 8 H s : 0.932861 s : 0.932861 + pz : 0.004152 p : 0.025951 + px : 0.002913 + py : 0.018886 + 9 C s : 3.036189 s : 3.036189 + pz : 1.018078 p : 2.893766 + px : 0.872365 + py : 1.003323 + dz2 : 0.008429 d : 0.044479 + dxz : 0.003939 + dyz : 0.012519 + dx2y2 : 0.007061 + dxy : 0.012531 + 10 C s : 3.024748 s : 3.024748 + pz : 1.003165 p : 2.797617 + px : 0.838564 + py : 0.955887 + dz2 : 0.010661 d : 0.062526 + dxz : 0.006655 + dyz : 0.015858 + dx2y2 : 0.010810 + dxy : 0.018542 + 11 H s : 0.918069 s : 0.918069 + pz : 0.013461 p : 0.023602 + px : 0.002814 + py : 0.007327 + 12 H s : 0.940278 s : 0.940278 + pz : 0.012597 p : 0.023732 + px : 0.003011 + py : 0.008123 + 13 N s : 3.492765 s : 3.492765 + pz : 1.489712 p : 3.864196 + px : 1.080987 + py : 1.293497 + dz2 : 0.006470 d : 0.022860 + dxz : 0.001564 + dyz : 0.003323 + dx2y2 : 0.002113 + dxy : 0.009389 + 14 H s : 0.960035 s : 0.960035 + pz : 0.013088 p : 0.022049 + px : 0.001964 + py : 0.006997 + 15 H s : 0.940450 s : 0.940450 + pz : 0.013059 p : 0.022617 + px : 0.001876 + py : 0.007682 + 16 H s : 0.834138 s : 0.834138 + pz : 0.021850 p : 0.045048 + px : 0.006297 + py : 0.016901 + 17 H s : 0.830821 s : 0.830821 + pz : 0.010515 p : 0.044986 + px : 0.018274 + py : 0.016198 + 18 O s : 3.690250 s : 3.690250 + pz : 1.885542 p : 4.703447 + px : 1.614868 + py : 1.203037 + dz2 : 0.002095 d : 0.013167 + dxz : 0.001925 + dyz : 0.000684 + dx2y2 : 0.004040 + dxy : 0.004423 + 19 H s : 0.703950 s : 0.703950 + pz : 0.016970 p : 0.071365 + px : 0.011604 + py : 0.042791 + 20 O s : 3.688759 s : 3.688759 + pz : 1.881570 p : 4.692571 + px : 1.164346 + py : 1.646655 + dz2 : 0.002162 d : 0.013357 + dxz : 0.001541 + dyz : 0.001128 + dx2y2 : 0.001433 + dxy : 0.007093 + 21 H s : 0.702307 s : 0.702307 + pz : 0.017015 p : 0.071814 + px : 0.034091 + py : 0.020708 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.070462 + 1 C : 0.053440 + 2 C : 0.056053 + 3 C : -0.033071 + 4 C : -0.034690 + 5 C : -0.049471 + 6 H : 0.019475 + 7 H : 0.022633 + 8 H : 0.033988 + 9 C : -0.017708 + 10 C : 0.044381 + 11 H : 0.030208 + 12 H : 0.020307 + 13 N : -0.163130 + 14 H : -0.005774 + 15 H : 0.013862 + 16 H : 0.059476 + 17 H : 0.062746 + 18 O : -0.131965 + 19 H : 0.109008 + 20 O : -0.126284 + 21 H : 0.106977 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.851824 s : 2.851824 + pz : 1.048519 p : 3.123260 + px : 1.039765 + py : 1.034977 + dz2 : 0.007184 d : 0.095378 + dxz : 0.015170 + dyz : 0.004711 + dx2y2 : 0.037608 + dxy : 0.030706 + 1 C s : 2.830051 s : 2.830051 + pz : 0.978773 p : 2.931448 + px : 0.960411 + py : 0.992264 + dz2 : 0.013344 d : 0.185062 + dxz : 0.029143 + dyz : 0.023808 + dx2y2 : 0.057521 + dxy : 0.061245 + 2 C s : 2.825819 s : 2.825819 + pz : 0.987819 p : 2.932734 + px : 0.897306 + py : 1.047610 + dz2 : 0.013185 d : 0.185394 + dxz : 0.034998 + dyz : 0.016949 + dx2y2 : 0.062925 + dxy : 0.057337 + 3 C s : 2.851101 s : 2.851101 + pz : 0.996979 p : 3.086047 + px : 1.051020 + py : 1.038048 + dz2 : 0.007177 d : 0.095923 + dxz : 0.016012 + dyz : 0.005223 + dx2y2 : 0.031847 + dxy : 0.035662 + 4 C s : 2.848345 s : 2.848345 + pz : 0.957786 p : 3.073516 + px : 1.041766 + py : 1.073964 + dz2 : 0.007963 d : 0.112829 + dxz : 0.011904 + dyz : 0.015755 + dx2y2 : 0.036586 + dxy : 0.040622 + 5 C s : 2.846792 s : 2.846792 + pz : 1.014750 p : 3.104886 + px : 1.044462 + py : 1.045674 + dz2 : 0.006933 d : 0.097793 + dxz : 0.009262 + dyz : 0.010951 + dx2y2 : 0.033145 + dxy : 0.037502 + 6 H s : 0.910818 s : 0.910818 + pz : 0.016350 p : 0.069706 + px : 0.010927 + py : 0.042429 + 7 H s : 0.906558 s : 0.906558 + pz : 0.015813 p : 0.070808 + px : 0.029705 + py : 0.025290 + 8 H s : 0.895943 s : 0.895943 + pz : 0.014878 p : 0.070070 + px : 0.010699 + py : 0.044493 + 9 C s : 2.839195 s : 2.839195 + pz : 1.050682 p : 3.081080 + px : 0.996586 + py : 1.033813 + dz2 : 0.018393 d : 0.097433 + dxz : 0.007697 + dyz : 0.027504 + dx2y2 : 0.016503 + dxy : 0.027337 + 10 C s : 2.837695 s : 2.837695 + pz : 1.047481 p : 2.988227 + px : 0.929671 + py : 1.011076 + dz2 : 0.022255 d : 0.129697 + dxz : 0.012761 + dyz : 0.035052 + dx2y2 : 0.021263 + dxy : 0.038365 + 11 H s : 0.905122 s : 0.905122 + pz : 0.031951 p : 0.064670 + px : 0.011442 + py : 0.021278 + 12 H s : 0.915789 s : 0.915789 + pz : 0.029712 p : 0.063904 + px : 0.011716 + py : 0.022475 + 13 N s : 3.157504 s : 3.157504 + pz : 1.499339 p : 3.960310 + px : 1.129642 + py : 1.331329 + dz2 : 0.011322 d : 0.045316 + dxz : 0.002638 + dyz : 0.007227 + dx2y2 : 0.005243 + dxy : 0.018886 + 14 H s : 0.942974 s : 0.942974 + pz : 0.031350 p : 0.062800 + px : 0.010683 + py : 0.020767 + 15 H s : 0.924488 s : 0.924488 + pz : 0.031319 p : 0.061649 + px : 0.009608 + py : 0.020722 + 16 H s : 0.825871 s : 0.825871 + pz : 0.058897 p : 0.114654 + px : 0.016698 + py : 0.039059 + 17 H s : 0.822230 s : 0.822230 + pz : 0.029180 p : 0.115025 + px : 0.043222 + py : 0.042622 + 18 O s : 3.381178 s : 3.381178 + pz : 1.837640 p : 4.726042 + px : 1.612368 + py : 1.276034 + dz2 : 0.003389 d : 0.024744 + dxz : 0.002625 + dyz : 0.001268 + dx2y2 : 0.009450 + dxy : 0.008013 + 19 H s : 0.708127 s : 0.708127 + pz : 0.050191 p : 0.182865 + px : 0.036680 + py : 0.095995 + 20 O s : 3.381833 s : 3.381833 + pz : 1.834890 p : 4.719596 + px : 1.225396 + py : 1.659309 + dz2 : 0.003467 d : 0.024856 + dxz : 0.003017 + dyz : 0.000915 + dx2y2 : 0.003613 + dxy : 0.013844 + 21 H s : 0.708693 s : 0.708693 + pz : 0.050366 p : 0.184329 + px : 0.073864 + py : 0.060099 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0912 6.0000 -0.0912 3.8703 3.8703 0.0000 + 1 C 5.7733 6.0000 0.2267 3.7989 3.7989 -0.0000 + 2 C 5.7830 6.0000 0.2170 3.8873 3.8873 0.0000 + 3 C 6.0485 6.0000 -0.0485 3.8971 3.8971 0.0000 + 4 C 6.1400 6.0000 -0.1400 3.8366 3.8366 0.0000 + 5 C 6.0474 6.0000 -0.0474 3.8924 3.8924 0.0000 + 6 H 0.9932 1.0000 0.0068 1.0051 1.0051 0.0000 + 7 H 0.9686 1.0000 0.0314 0.9973 0.9973 -0.0000 + 8 H 0.9588 1.0000 0.0412 0.9979 0.9979 0.0000 + 9 C 5.9744 6.0000 0.0256 3.8924 3.8924 0.0000 + 10 C 5.8849 6.0000 0.1151 4.0003 4.0003 -0.0000 + 11 H 0.9417 1.0000 0.0583 0.9789 0.9789 0.0000 + 12 H 0.9640 1.0000 0.0360 0.9759 0.9759 0.0000 + 13 N 7.3798 7.0000 -0.3798 2.9221 2.9221 0.0000 + 14 H 0.9821 1.0000 0.0179 0.9638 0.9638 -0.0000 + 15 H 0.9631 1.0000 0.0369 0.9712 0.9712 -0.0000 + 16 H 0.8792 1.0000 0.1208 0.9807 0.9807 -0.0000 + 17 H 0.8758 1.0000 0.1242 0.9781 0.9781 -0.0000 + 18 O 8.4069 8.0000 -0.4069 2.0022 2.0022 0.0000 + 19 H 0.7753 1.0000 0.2247 0.9804 0.9804 0.0000 + 20 O 8.3947 8.0000 -0.3947 2.0264 2.0264 -0.0000 + 21 H 0.7741 1.0000 0.2259 0.9853 0.9853 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3891 B( 0-C , 4-C ) : 1.4104 B( 0-C , 6-H ) : 1.0053 +B( 1-C , 2-C ) : 1.3092 B( 1-C , 18-O ) : 1.0375 B( 2-C , 3-C ) : 1.4203 +B( 2-C , 20-O ) : 1.0799 B( 3-C , 5-C ) : 1.4009 B( 3-C , 8-H ) : 1.0047 +B( 4-C , 5-C ) : 1.4303 B( 4-C , 9-C ) : 0.9678 B( 5-C , 7-H ) : 1.0022 +B( 9-C , 10-C ) : 1.0618 B( 9-C , 11-H ) : 0.9628 B( 9-C , 12-H ) : 0.9647 +B( 10-C , 13-N ) : 1.0045 B( 10-C , 14-H ) : 0.9727 B( 10-C , 15-H ) : 0.9651 +B( 13-N , 16-H ) : 0.9666 B( 13-N , 17-H ) : 0.9680 B( 18-O , 19-H ) : 0.9400 +B( 20-O , 21-H ) : 0.9381 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 5 sec + +Total time .... 5.829 sec +Sum of individual times .... 5.698 sec ( 97.8%) + +Fock matrix formation .... 5.441 sec ( 93.3%) +Diagonalization .... 0.046 sec ( 0.8%) +Density matrix formation .... 0.003 sec ( 0.1%) +Population analysis .... 0.007 sec ( 0.1%) +Initial guess .... 0.050 sec ( 0.9%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.039 sec ( 0.7%) +SOSCF solution .... 0.056 sec ( 1.0%) + +Maximum memory used throughout the entire SCF-calculation: 229.2 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -513.113388868587 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 6 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 22 +Basis set dimensions ... 209 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-Electron gradient (SHARK) ... done ( 1.9 sec) + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.005778618 0.024701072 0.000628149 + 2 C : -0.032387534 -0.020888587 -0.000491316 + 3 C : 0.013022767 -0.013820567 -0.000455433 + 4 C : 0.000442791 -0.014037682 -0.000474248 + 5 C : 0.006390853 0.008424147 0.001298969 + 6 C : 0.008929845 -0.016404774 -0.000592605 + 7 H : 0.001073781 0.000156984 -0.000041875 + 8 H : -0.000468076 -0.002214979 0.000004088 + 9 H : 0.003980854 -0.002369604 -0.000108089 + 10 C : -0.005040539 -0.001038943 -0.002330039 + 11 C : -0.003126460 -0.000276820 0.003887352 + 12 H : -0.001849173 0.004741132 0.013538358 + 13 H : -0.000375276 0.004296657 -0.011656289 + 14 N : -0.020499798 0.007373483 0.020336553 + 15 H : 0.006715125 -0.001306067 -0.012263601 + 16 H : -0.001688340 -0.006585166 0.012895903 + 17 H : -0.000532610 0.020068781 -0.028391439 + 18 H : 0.022997109 -0.026866202 0.003112870 + 19 O : 0.027960063 -0.006000596 -0.000233205 + 20 H : -0.015089874 0.032118582 0.000952172 + 21 O : 0.019753810 0.011993684 0.000288137 + 22 H : -0.035987936 -0.002064536 0.000095588 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000000267 0.0000000216 0.0000003064 + +Norm of the cartesian gradient ... 0.1061965748 +RMS gradient ... 0.0130718947 +MAX gradient ... 0.0359879363 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.003 sec + +One electron gradient .... 0.024 sec ( 1.2%) +Two electron gradient .... 1.944 sec ( 97.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 19.2 MB + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dopamine.gbw +Electron density ... dopamine.scfp +The origin for moment calculation is the CENTER OF MASS = (-2.513873, 2.028711 0.011272) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -12.88857 -0.83250 0.28654 +Nuclear contribution : 13.02291 1.52368 -0.70153 + ----------------------------------------- +Total Dipole Moment : 0.13434 0.69118 -0.41499 + ----------------------------------------- +Magnitude (a.u.) : 0.81731 +Magnitude (Debye) : 2.07744 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.094926 0.017460 0.014853 +Rotational constants in MHz : 2845.800360 523.445123 445.284596 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.195615 0.666359 -0.430923 +x,y,z [Debye]: 0.497215 1.693751 -1.095319 + + + +Timings for individual modules: + +Sum of individual times ... 8.563 sec (= 0.143 min) +GTO integral calculation ... 0.288 sec (= 0.005 min) 3.4 % +SCF iterations ... 6.050 sec (= 0.101 min) 70.7 % +SCF Gradient evaluation ... 2.225 sec (= 0.037 min) 26.0 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 8 seconds 825 msec diff --git a/tests/test_orca_spout.py b/tests/test_orca_spout.py new file mode 100644 index 000000000..ecb1a5ca8 --- /dev/null +++ b/tests/test_orca_spout.py @@ -0,0 +1,90 @@ +import unittest + +import numpy as np +from comp_sys import CompLabeledSys, IsNoPBC +from context import dpdata + + +class TestOrcaSP(unittest.TestCase, CompLabeledSys, IsNoPBC): + def setUp(self): + energy_convert = dpdata.unit.EnergyConversion("hartree", "eV").value() + force_convert = dpdata.unit.ForceConversion( + "hartree/bohr", "eV/angstrom" + ).value() + + self.system_1 = dpdata.LabeledSystem("orca/orca.spout", fmt="orca/spout") + + self.system_2 = dpdata.LabeledSystem( + data={ + "atom_types": np.array( + [0, 0, 0, 0, 0, 0, 1, 1, 1, 0, 0, 1, 1, 2, 1, 1, 1, 1, 3, 1, 3, 1] + ), + "atom_names": ["C", "H", "N", "O"], + "atom_numbs": [8, 11, 1, 2], + "coords": np.array( + [ + [ + [-1.74744e00, 2.17247e00, 3.84400e-02], + [-3.05879e00, 1.67227e00, 3.01100e-02], + [-3.27420e00, 2.83660e-01, -7.86000e-03], + [-2.17997e00, -5.85250e-01, -3.67900e-02], + [-6.42570e-01, 1.30482e00, 1.03900e-02], + [-8.75230e-01, -8.54100e-02, -2.75900e-02], + [-1.58753e00, 3.24402e00, 6.79500e-02], + [-6.23100e-02, -7.96870e-01, -5.06600e-02], + [-2.34094e00, -1.65578e00, -6.62400e-02], + [7.43270e-01, 1.92237e00, 2.35500e-02], + [1.91059e00, 9.25720e-01, 4.06000e-03], + [8.36210e-01, 2.54508e00, 9.40240e-01], + [8.33280e-01, 2.58745e00, -8.63170e-01], + [3.18351e00, 1.63882e00, 3.70200e-02], + [1.86317e00, 2.99040e-01, -9.14520e-01], + [1.84793e00, 2.69100e-01, 8.99400e-01], + [3.28398e00, 2.20442e00, -8.37230e-01], + [3.95753e00, 9.35910e-01, 5.24200e-02], + [-4.10991e00, 2.51820e00, 5.88000e-02], + [-3.99914e00, 3.47933e00, 8.64100e-02], + [-4.52084e00, -2.33960e-01, -1.68400e-02], + [-5.31660e00, 3.15930e-01, 2.60000e-03], + ] + ] + ), + "energies": np.array([-513.113388868587]) * energy_convert, + "forces": np.array( + [ + [ + [-5.7786180e-03, -2.4701072e-02, -6.2814900e-04], + [3.2387534e-02, 2.0888587e-02, 4.9131600e-04], + [-1.3022767e-02, 1.3820567e-02, 4.5543300e-04], + [-4.4279100e-04, 1.4037682e-02, 4.7424800e-04], + [-6.3908530e-03, -8.4241470e-03, -1.2989690e-03], + [-8.9298450e-03, 1.6404774e-02, 5.9260500e-04], + [-1.0737810e-03, -1.5698400e-04, 4.1875000e-05], + [4.6807600e-04, 2.2149790e-03, -4.0880000e-06], + [-3.9808540e-03, 2.3696040e-03, 1.0808900e-04], + [5.0405390e-03, 1.0389430e-03, 2.3300390e-03], + [3.1264600e-03, 2.7682000e-04, -3.8873520e-03], + [1.8491730e-03, -4.7411320e-03, -1.3538358e-02], + [3.7527600e-04, -4.2966570e-03, 1.1656289e-02], + [2.0499798e-02, -7.3734830e-03, -2.0336553e-02], + [-6.7151250e-03, 1.3060670e-03, 1.2263601e-02], + [1.6883400e-03, 6.5851660e-03, -1.2895903e-02], + [5.3261000e-04, -2.0068781e-02, 2.8391439e-02], + [-2.2997109e-02, 2.6866202e-02, -3.1128700e-03], + [-2.7960063e-02, 6.0005960e-03, 2.3320500e-04], + [1.5089874e-02, -3.2118582e-02, -9.5217200e-04], + [-1.9753810e-02, -1.1993684e-02, -2.8813700e-04], + [3.5987936e-02, 2.0645360e-03, -9.5588000e-05], + ] + ] + ) + * force_convert, + "cells": np.zeros((1, 3, 3)), + "orig": np.zeros(3), + "nopbc": True, + } + ) + self.places = 6 + self.e_places = 9 + self.f_places = 9 + self.v_places = 6 From e43f00e6604e748d49bb353b598fe5e61633f11f Mon Sep 17 00:00:00 2001 From: Yongbin Zhuang <38876805+robinzyb@users.noreply.github.com> Date: Mon, 29 Jan 2024 22:22:57 +0100 Subject: [PATCH 14/29] Update the Plugin class docstring (#601) --- dpdata/plugin.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/dpdata/plugin.py b/dpdata/plugin.py index 0b5027a9e..20e51eb2d 100644 --- a/dpdata/plugin.py +++ b/dpdata/plugin.py @@ -6,11 +6,11 @@ class Plugin: Examples -------- - >>> Plugin = Register() - >>> @Plugin.register("xx") + >>> example_plugin = Plugin() + >>> @example_plugin.register("xx") def xxx(): pass - >>> print(Plugin.plugins['xx']) + >>> print(example_plugin.plugins['xx']) """ def __init__(self): From 9a03f77e2d41e291db4fa1ce1052b8c71377e564 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 2 Feb 2024 06:23:36 -0500 Subject: [PATCH 15/29] fix virial in HybridDriver (#604) Based on #603 --------- Co-authored-by: robinzyb <38876805+robinzyb@users.noreply.github.com> --- dpdata/driver.py | 2 ++ tests/comp_sys.py | 4 ++-- tests/test_predict.py | 2 +- 3 files changed, 5 insertions(+), 3 deletions(-) diff --git a/dpdata/driver.py b/dpdata/driver.py index de72d3fe7..71a1e0b35 100644 --- a/dpdata/driver.py +++ b/dpdata/driver.py @@ -163,6 +163,8 @@ def label(self, data: dict) -> dict: else: labeled_data["energies"] += lb_data["energies"] labeled_data["forces"] += lb_data["forces"] + if "virials" in labeled_data and "virials" in lb_data: + labeled_data["virials"] += lb_data["virials"] return labeled_data diff --git a/tests/comp_sys.py b/tests/comp_sys.py index cfa92c497..f4663780b 100644 --- a/tests/comp_sys.py +++ b/tests/comp_sys.py @@ -92,8 +92,8 @@ def test_virial(self): # if len(self.system_1['virials']) == 0: # self.assertEqual(len(self.system_1['virials']), 0) # return - if "virials" not in self.system_1: - self.assertFalse("virials" in self.system_2) + if not self.system_1.has_virial(): + self.assertFalse(self.system_2.has_virial()) return np.testing.assert_almost_equal( self.system_1["virials"], diff --git a/tests/test_predict.py b/tests/test_predict.py index ad85464a2..f08125ab2 100644 --- a/tests/test_predict.py +++ b/tests/test_predict.py @@ -72,7 +72,7 @@ def setUp(self): self.system_2 = dpdata.LabeledSystem( "poscars/deepmd.h2o.md", fmt="deepmd/raw", type_map=["O", "H"] ) - for pp in ("energies", "forces"): + for pp in ("energies", "forces", "virials"): self.system_2.data[pp][:] = 3.0 self.places = 6 From 85e00ff1b665f8823b353e9ccbd717b7944dd44a Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Sat, 10 Feb 2024 20:40:57 -0500 Subject: [PATCH 16/29] [pre-commit.ci] pre-commit autoupdate (#573) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/astral-sh/ruff-pre-commit: v0.1.3 → v0.2.0](https://github.com/astral-sh/ruff-pre-commit/compare/v0.1.3...v0.2.0) --------- Signed-off-by: Jinzhe Zeng Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Jinzhe Zeng --- .pre-commit-config.yaml | 2 +- pyproject.toml | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 2e2620706..70891ab39 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -19,7 +19,7 @@ repos: # Python - repo: https://github.com/astral-sh/ruff-pre-commit # Ruff version. - rev: v0.1.3 + rev: v0.2.0 hooks: - id: ruff args: ["--fix"] diff --git a/pyproject.toml b/pyproject.toml index 327584490..8fe408eb4 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -71,7 +71,7 @@ write_to = "dpdata/_version.py" [tool.isort] profile = "black" -[tool.ruff] +[tool.ruff.lint] select = [ "E", # errors "F", # pyflakes @@ -101,5 +101,5 @@ ignore = [ ] ignore-init-module-imports = true -[tool.ruff.pydocstyle] +[tool.ruff.lint.pydocstyle] convention = "numpy" From 247cfe89f89350d812a581233e40c5b7915f16ff Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 15 Feb 2024 16:25:34 +0800 Subject: [PATCH 17/29] [pre-commit.ci] pre-commit autoupdate (#607) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/astral-sh/ruff-pre-commit: v0.2.0 → v0.2.1](https://github.com/astral-sh/ruff-pre-commit/compare/v0.2.0...v0.2.1) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- .pre-commit-config.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 70891ab39..fe792941f 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -19,7 +19,7 @@ repos: # Python - repo: https://github.com/astral-sh/ruff-pre-commit # Ruff version. - rev: v0.2.0 + rev: v0.2.1 hooks: - id: ruff args: ["--fix"] From 81eb4b42121b3beb497510ab6391e73cb75188d6 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 21 Feb 2024 15:59:37 +0800 Subject: [PATCH 18/29] [pre-commit.ci] pre-commit autoupdate (#608) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/astral-sh/ruff-pre-commit: v0.2.1 → v0.2.2](https://github.com/astral-sh/ruff-pre-commit/compare/v0.2.1...v0.2.2) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- .pre-commit-config.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index fe792941f..407869ac2 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -19,7 +19,7 @@ repos: # Python - repo: https://github.com/astral-sh/ruff-pre-commit # Ruff version. - rev: v0.2.1 + rev: v0.2.2 hooks: - id: ruff args: ["--fix"] From 46a895210b0e46269eb7df99a678ea028ed51d84 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 12 Mar 2024 23:13:19 -0400 Subject: [PATCH 19/29] [pre-commit.ci] pre-commit autoupdate (#613) --- .pre-commit-config.yaml | 2 +- dpdata/amber/mask.py | 1 + dpdata/cli.py | 1 + dpdata/cp2k/output.py | 4 +--- dpdata/deepmd/hdf5.py | 1 + dpdata/driver.py | 1 + dpdata/format.py | 1 + dpdata/system.py | 4 +--- dpdata/vasp/xml.py | 9 +-------- dpdata/xyz/quip_gap_xyz.py | 4 +--- 10 files changed, 10 insertions(+), 18 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 407869ac2..e75e543cd 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -19,7 +19,7 @@ repos: # Python - repo: https://github.com/astral-sh/ruff-pre-commit # Ruff version. - rev: v0.2.2 + rev: v0.3.2 hooks: - id: ruff args: ["--fix"] diff --git a/dpdata/amber/mask.py b/dpdata/amber/mask.py index 109cdf9c1..e3ae1e8da 100644 --- a/dpdata/amber/mask.py +++ b/dpdata/amber/mask.py @@ -1,4 +1,5 @@ """Amber mask.""" + try: import parmed except ImportError: diff --git a/dpdata/cli.py b/dpdata/cli.py index 04850b80b..07e7b4b5d 100644 --- a/dpdata/cli.py +++ b/dpdata/cli.py @@ -1,4 +1,5 @@ """Command line interface for dpdata.""" + import argparse from typing import Optional diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index 0c8df6d78..c84355c46 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -117,9 +117,7 @@ def get_xyz_block_generator(self): lines.append(self.xyz_file_object.readline()) if not lines[-1]: raise RuntimeError( - "this xyz file may lack of lines, should be {};lines:{}".format( - atom_num + 2, lines - ) + f"this xyz file may lack of lines, should be {atom_num + 2};lines:{lines}" ) yield lines diff --git a/dpdata/deepmd/hdf5.py b/dpdata/deepmd/hdf5.py index 0bae06943..ef54d862a 100644 --- a/dpdata/deepmd/hdf5.py +++ b/dpdata/deepmd/hdf5.py @@ -1,4 +1,5 @@ """Utils for deepmd/hdf5 format.""" + from __future__ import annotations import warnings diff --git a/dpdata/driver.py b/dpdata/driver.py index 71a1e0b35..81d9a9ede 100644 --- a/dpdata/driver.py +++ b/dpdata/driver.py @@ -1,4 +1,5 @@ """Driver plugin system.""" + from abc import ABC, abstractmethod from typing import TYPE_CHECKING, Callable, List, Union diff --git a/dpdata/format.py b/dpdata/format.py index 461d1ad68..c231ef729 100644 --- a/dpdata/format.py +++ b/dpdata/format.py @@ -1,4 +1,5 @@ """Implement the format plugin system.""" + import os from abc import ABC diff --git a/dpdata/system.py b/dpdata/system.py index a75e0e880..3be86ef48 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -1334,9 +1334,7 @@ def __repr__(self): return self.__str__() def __str__(self): - return "MultiSystems ({} systems containing {} frames)".format( - len(self.systems), self.get_nframes() - ) + return f"MultiSystems ({len(self.systems)} systems containing {self.get_nframes()} frames)" def __add__(self, others): """Magic method "+" operation.""" diff --git a/dpdata/vasp/xml.py b/dpdata/vasp/xml.py index cf94bc8e7..a534fd0cf 100755 --- a/dpdata/vasp/xml.py +++ b/dpdata/vasp/xml.py @@ -68,14 +68,7 @@ def formulate_config(eles, types, posi, cell, ener, forc, strs_): ret += f"#Z {cell[2][0]:13.8f} {cell[2][1]:13.8f} {cell[2][2]:13.8f}\n" ret += "#W 1.0\n" ret += "#E %.10f\n" % (ener / natoms) - ret += "#S {:.9e} {:.9e} {:.9e} {:.9e} {:.9e} {:.9e}\n".format( - strs[0][0], - strs[1][1], - strs[2][2], - strs[0][1], - strs[1][2], - strs[0][2], - ) + ret += f"#S {strs[0][0]:.9e} {strs[1][1]:.9e} {strs[2][2]:.9e} {strs[0][1]:.9e} {strs[1][2]:.9e} {strs[0][2]:.9e}\n" ret += "#F\n" for ii in range(natoms): sp = np.matmul(cell.T, posi[ii]) diff --git a/dpdata/xyz/quip_gap_xyz.py b/dpdata/xyz/quip_gap_xyz.py index 8b3f164be..068bec1fb 100644 --- a/dpdata/xyz/quip_gap_xyz.py +++ b/dpdata/xyz/quip_gap_xyz.py @@ -36,9 +36,7 @@ def get_block_generator(self): lines.append(self.file_object.readline()) if not lines[-1]: raise RuntimeError( - "this xyz file may lack of lines, should be {};lines:{}".format( - atom_num + 2, lines - ) + f"this xyz file may lack of lines, should be {atom_num + 2};lines:{lines}" ) yield lines From 4008687ce4b3f2ee6dce5a26df54644dca93a016 Mon Sep 17 00:00:00 2001 From: "C. Thang Nguyen" <46436648+thangckt@users.noreply.github.com> Date: Wed, 20 Mar 2024 03:32:03 +0900 Subject: [PATCH 20/29] add ASE's traj support (#614) --- dpdata/plugins/ase.py | 112 ++++++++++++++++++++++++++++++- tests/ase_traj/MoS2.traj | Bin 0 -> 21487 bytes tests/ase_traj/MoS2/box.raw | 3 + tests/ase_traj/MoS2/coord.raw | 3 + tests/ase_traj/MoS2/energy.raw | 3 + tests/ase_traj/MoS2/force.raw | 3 + tests/ase_traj/MoS2/type.raw | 104 ++++++++++++++++++++++++++++ tests/ase_traj/MoS2/type_map.raw | 2 + tests/ase_traj/MoS2/virial.raw | 3 + tests/test_ase_traj.py | 24 ++++++- 10 files changed, 255 insertions(+), 2 deletions(-) create mode 100644 tests/ase_traj/MoS2.traj create mode 100644 tests/ase_traj/MoS2/box.raw create mode 100644 tests/ase_traj/MoS2/coord.raw create mode 100644 tests/ase_traj/MoS2/energy.raw create mode 100644 tests/ase_traj/MoS2/force.raw create mode 100644 tests/ase_traj/MoS2/type.raw create mode 100644 tests/ase_traj/MoS2/type_map.raw create mode 100644 tests/ase_traj/MoS2/virial.raw diff --git a/dpdata/plugins/ase.py b/dpdata/plugins/ase.py index f668a0a77..127611f65 100644 --- a/dpdata/plugins/ase.py +++ b/dpdata/plugins/ase.py @@ -9,6 +9,7 @@ try: import ase.io from ase.calculators.calculator import PropertyNotImplementedError + from ase.io import Trajectory if TYPE_CHECKING: from ase.optimize.optimize import Optimizer @@ -43,7 +44,7 @@ def from_system(self, atoms: "ase.Atoms", **kwargs) -> dict: data dict """ symbols = atoms.get_chemical_symbols() - atom_names = list(set(symbols)) + atom_names = list(dict.fromkeys(symbols)) atom_numbs = [symbols.count(symbol) for symbol in atom_names] atom_types = np.array([atom_names.index(symbol) for symbol in symbols]).astype( int @@ -187,6 +188,115 @@ def to_labeled_system(self, data, *args, **kwargs): return structures +@Format.register("ase/traj") +class ASETrajFormat(Format): + """Format for the ASE's trajectory format `_ (ase).' + a `traj' contains a sequence of frames, each of which is an `Atoms' object. + """ + + def from_system( + self, + file_name: str, + begin: Optional[int] = 0, + end: Optional[int] = None, + step: Optional[int] = 1, + **kwargs, + ) -> dict: + """Read ASE's trajectory file to `System` of multiple frames. + + Parameters + ---------- + file_name : str + ASE's trajectory file + begin : int, optional + begin frame index + end : int, optional + end frame index + step : int, optional + frame index step + **kwargs : dict + other parameters + + Returns + ------- + dict_frames: dict + a dictionary containing data of multiple frames + """ + traj = Trajectory(file_name) + sub_traj = traj[begin:end:step] + dict_frames = ASEStructureFormat().from_system(sub_traj[0]) + for atoms in sub_traj[1:]: + tmp = ASEStructureFormat().from_system(atoms) + dict_frames["cells"] = np.append(dict_frames["cells"], tmp["cells"][0]) + dict_frames["coords"] = np.append(dict_frames["coords"], tmp["coords"][0]) + + ## Correct the shape of numpy arrays + dict_frames["cells"] = dict_frames["cells"].reshape(-1, 3, 3) + dict_frames["coords"] = dict_frames["coords"].reshape(len(sub_traj), -1, 3) + + return dict_frames + + def from_labeled_system( + self, + file_name: str, + begin: Optional[int] = 0, + end: Optional[int] = None, + step: Optional[int] = 1, + **kwargs, + ) -> dict: + """Read ASE's trajectory file to `System` of multiple frames. + + Parameters + ---------- + file_name : str + ASE's trajectory file + begin : int, optional + begin frame index + end : int, optional + end frame index + step : int, optional + frame index step + **kwargs : dict + other parameters + + Returns + ------- + dict_frames: dict + a dictionary containing data of multiple frames + """ + traj = Trajectory(file_name) + sub_traj = traj[begin:end:step] + + ## check if the first frame has a calculator + if sub_traj[0].calc is None: + raise ValueError( + "The input trajectory does not contain energies and forces, may not be a labeled system." + ) + + dict_frames = ASEStructureFormat().from_labeled_system(sub_traj[0]) + for atoms in sub_traj[1:]: + tmp = ASEStructureFormat().from_labeled_system(atoms) + dict_frames["cells"] = np.append(dict_frames["cells"], tmp["cells"][0]) + dict_frames["coords"] = np.append(dict_frames["coords"], tmp["coords"][0]) + dict_frames["energies"] = np.append( + dict_frames["energies"], tmp["energies"][0] + ) + dict_frames["forces"] = np.append(dict_frames["forces"], tmp["forces"][0]) + if "virials" in tmp.keys() and "virials" in dict_frames.keys(): + dict_frames["virials"] = np.append( + dict_frames["virials"], tmp["virials"][0] + ) + + ## Correct the shape of numpy arrays + dict_frames["cells"] = dict_frames["cells"].reshape(-1, 3, 3) + dict_frames["coords"] = dict_frames["coords"].reshape(len(sub_traj), -1, 3) + dict_frames["forces"] = dict_frames["forces"].reshape(len(sub_traj), -1, 3) + if "virials" in dict_frames.keys(): + dict_frames["virials"] = dict_frames["virials"].reshape(-1, 3, 3) + + return dict_frames + 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-3.763572530815650300e-03 -8.432107167055673160e-05 5.225091612794106541e-03 4.136000969617695949e-03 -9.907221763608920688e-05 -2.012628893861698881e-03 1.651106466310555331e-03 -1.041249400223460226e-03 -1.407552853175796570e-03 1.567428057187941282e-03 3.554279377602902754e-04 2.836893197835590411e-03 4.687391406828008734e-03 diff --git a/tests/ase_traj/MoS2/type.raw b/tests/ase_traj/MoS2/type.raw new file mode 100644 index 000000000..fa5369870 --- /dev/null +++ b/tests/ase_traj/MoS2/type.raw @@ -0,0 +1,104 @@ +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 +0 +1 +1 diff --git a/tests/ase_traj/MoS2/type_map.raw b/tests/ase_traj/MoS2/type_map.raw new file mode 100644 index 000000000..53a348b3f --- /dev/null +++ b/tests/ase_traj/MoS2/type_map.raw @@ -0,0 +1,2 @@ +Mo +S diff --git a/tests/ase_traj/MoS2/virial.raw b/tests/ase_traj/MoS2/virial.raw new file mode 100644 index 000000000..6dbfae8b8 --- /dev/null +++ b/tests/ase_traj/MoS2/virial.raw @@ -0,0 +1,3 @@ +1.447283625952611175e+00 5.772204562819483473e-04 3.310964541556151493e-05 5.772204562819483473e-04 -7.917604909755773246e-01 -1.345296796660241240e-02 3.310964541556151493e-05 -1.345296796660241240e-02 -6.358300447090128316e-01 +5.586853587538181953e-01 6.337326882196165191e-04 -5.993546670530403622e-05 6.337326882196165191e-04 -1.582677058443358931e+00 -1.015100351640258261e-02 -5.993546670530403622e-05 -1.015100351640258261e-02 -2.287293445704379202e+00 +9.427951250569688302e-01 6.312596267151768335e-04 -3.467606461001253595e-07 6.312596267151768335e-04 -1.277208215082217491e+00 -1.391758294054182797e-02 -3.467606461001253595e-07 -1.391758294054182797e-02 -1.703385461193421380e+00 diff --git a/tests/test_ase_traj.py b/tests/test_ase_traj.py index 593d96f09..b6eab27e1 100644 --- a/tests/test_ase_traj.py +++ b/tests/test_ase_traj.py @@ -1,6 +1,6 @@ import unittest -from comp_sys import CompLabeledSys, IsPBC +from comp_sys import CompLabeledSys, CompSys, IsPBC from context import dpdata try: @@ -43,5 +43,27 @@ def setUp(self): self.v_places = 4 +@unittest.skipIf(skip_ase, "skip ase related test. install ase to fix") +class TestASEtraj3(unittest.TestCase, CompSys, IsPBC): + def setUp(self): + self.system_1 = dpdata.System("ase_traj/MoS2", fmt="deepmd") + self.system_2 = dpdata.System("ase_traj/MoS2.traj", fmt="ase/traj") + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 + + +@unittest.skipIf(skip_ase, "skip ase related test. install ase to fix") +class TestASEtraj3Labeled(unittest.TestCase, CompLabeledSys, IsPBC): + def setUp(self): + self.system_1 = dpdata.LabeledSystem("ase_traj/MoS2", fmt="deepmd") + self.system_2 = dpdata.LabeledSystem("ase_traj/MoS2.traj", fmt="ase/traj") + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 + + if __name__ == "__main__": unittest.main() From 0b8014f9b094d575b67c825da609835794ea9091 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 19 Mar 2024 16:43:49 -0400 Subject: [PATCH 21/29] [pre-commit.ci] pre-commit autoupdate (#617) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/astral-sh/ruff-pre-commit: v0.3.2 → v0.3.3](https://github.com/astral-sh/ruff-pre-commit/compare/v0.3.2...v0.3.3) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- .pre-commit-config.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index e75e543cd..7ae97b603 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -19,7 +19,7 @@ repos: # Python - repo: https://github.com/astral-sh/ruff-pre-commit # Ruff version. - rev: v0.3.2 + rev: v0.3.3 hooks: - id: ruff args: ["--fix"] From b048b379fbca93147939118bf055fe9139e790a0 Mon Sep 17 00:00:00 2001 From: Shigetomo Yanase <89040911+shigeandtomo@users.noreply.github.com> Date: Thu, 21 Mar 2024 07:39:17 +0900 Subject: [PATCH 22/29] Make improvements to the format for OpenMX (#619) Dear developers, I would like to make some improvements on the format for OpenMX. 1. Change the format name from `openmx/out` to `openmx/md` 2. Add the if statement to read geometry optimization trajectories 3. Add the if statement to check if the SCF calculation has converged Thank you in advance. --- dpdata/openmx/omx.py | 25 +- dpdata/plugins/openmx.py | 4 +- tests/openmx/Methane.md | 2800 ++++++++++++------------ tests/openmx/Methane2.dat | 68 + tests/openmx/Methane2.md | 35 + tests/test_openmx.py | 4 +- tests/test_openmx_check_convergence.py | 62 + 7 files changed, 1591 insertions(+), 1407 deletions(-) create mode 100644 tests/openmx/Methane2.dat create mode 100644 tests/openmx/Methane2.md create mode 100644 tests/test_openmx_check_convergence.py diff --git a/dpdata/openmx/omx.py b/dpdata/openmx/omx.py index 5724430a9..bd4b7031e 100644 --- a/dpdata/openmx/omx.py +++ b/dpdata/openmx/omx.py @@ -15,6 +15,7 @@ energy_convert = EnergyConversion("hartree", "eV").value() force_convert = ForceConversion("hartree/bohr", "eV/angstrom").value() +import warnings from collections import OrderedDict ### iterout.c from OpenMX soure code: column numbers and physical quantities ### @@ -28,6 +29,12 @@ # /* 12: magnetic moment (muB) */ # /* 13,14: angles of spin */ +# 15: scf_convergence_flag (optional) +# +# 1. Move the declaration of `scf_convergence_flag` in `DFT.c` to `openmx_common.h`. +# 2. Add `scf_convergence_flag` output to the end of `iterout.c` where `*.md` is written. +# 3. Recompile OpenMX. + def load_atom(lines): atom_names = [] @@ -70,9 +77,18 @@ def load_cells(lines): for index, line in enumerate(lines): if "Cell_Vectors=" in line: parts = line.split() - cell.append([float(parts[12]), float(parts[13]), float(parts[14])]) - cell.append([float(parts[15]), float(parts[16]), float(parts[17])]) - cell.append([float(parts[18]), float(parts[19]), float(parts[20])]) + if len(parts) == 21: # MD.Type is NVT_NH + cell.append([float(parts[12]), float(parts[13]), float(parts[14])]) + cell.append([float(parts[15]), float(parts[16]), float(parts[17])]) + cell.append([float(parts[18]), float(parts[19]), float(parts[20])]) + elif len(parts) == 16: # MD.Type is Opt + cell.append([float(parts[7]), float(parts[8]), float(parts[9])]) + cell.append([float(parts[10]), float(parts[11]), float(parts[12])]) + cell.append([float(parts[13]), float(parts[14]), float(parts[15])]) + else: + raise RuntimeError( + "Does the file System.Name.md contain unsupported calculation results?" + ) cells.append(cell) cell = [] cells = np.array(cells) @@ -104,6 +120,9 @@ def load_coords(lines, atom_names, natoms): parts = line.split() for_line = [float(parts[1]), float(parts[2]), float(parts[3])] coord.append(for_line) + # It may be necessary to recompile OpenMX to make scf convergence determination. + if len(parts) == 15 and parts[14] == "0": + warnings.warn("SCF in System.Name.md has not converged!") if cnt == natoms: coords.append(coord) cnt = 0 diff --git a/dpdata/plugins/openmx.py b/dpdata/plugins/openmx.py index 121828c27..675d1d2c1 100644 --- a/dpdata/plugins/openmx.py +++ b/dpdata/plugins/openmx.py @@ -3,7 +3,7 @@ from dpdata.format import Format -@Format.register("openmx/out") +@Format.register("openmx/md") class OPENMXFormat(Format): """Format for the `OpenMX `. @@ -11,7 +11,7 @@ class OPENMXFormat(Format): Note that two output files, System.Name.dat and System.Name.md, are required. - Use the `openmx/out` keyword argument to supply this format. + Use the `openmx/md` keyword argument to supply this format. """ @Format.post("rot_lower_triangular") diff --git a/tests/openmx/Methane.md b/tests/openmx/Methane.md index 45546eecf..50aaae4f9 100644 --- a/tests/openmx/Methane.md +++ b/tests/openmx/Methane.md @@ -1,1400 +1,1400 @@ -5 -time= 0.000 (fs) Energy= -8.21545 (Hartree) Temperature= 300.000 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 427.58932 -188.11655 328.97915 0.13265 0.00000 0.00000 0.00000 - H -0.88998 -0.62931 0.00000 -0.00264 -0.00187 -0.00000 -115.09909 1514.89279 -2751.08828 -0.03316 0.00000 0.00000 0.00000 - H 0.00000 0.62931 -0.88998 -0.00000 0.00187 -0.00264 -2453.26633 1515.59391 -2915.32873 -0.03316 0.00000 0.00000 0.00000 - H 0.00000 0.62931 0.88998 0.00000 0.00187 0.00264 -423.98365 -631.21309 815.50406 -0.03316 0.00000 0.00000 0.00000 - H 0.88998 -0.62931 0.00000 0.00264 -0.00187 0.00000 -2098.88373 -159.40205 933.81462 -0.03316 0.00000 0.00000 0.00000 -5 -time= 1.000 (fs) Energy= -8.21426 (Hartree) Temperature= 301.687 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00428 -0.00188 0.00329 -0.01298 0.02069 -0.01706 427.58932 -188.11655 328.97915 0.13478 0.00000 0.00000 0.00000 - H -0.89178 -0.61462 -0.02751 -0.00489 -0.00458 0.00269 -180.03076 1468.79536 -2751.08829 -0.02716 0.00000 0.00000 0.00000 - H -0.02453 0.64493 -0.91978 0.00460 -0.00915 0.01564 -2453.26633 1561.69134 -2980.26039 -0.05547 0.00000 0.00000 0.00000 - H -0.00424 0.62346 0.89879 -0.00053 0.00161 0.00058 -423.98365 -585.11564 880.43573 -0.03430 0.00000 0.00000 0.00000 - H 0.86964 -0.63137 0.00934 0.01379 -0.00853 -0.00187 -2033.95206 -205.49948 933.81462 -0.01785 0.00000 0.00000 0.00000 -5 -time= 2.000 (fs) Energy= -8.21187 (Hartree) Temperature= 377.783 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.01676 -0.00608 0.01228 -0.02376 0.03265 -0.02692 1248.13851 -419.71438 899.18602 0.13642 0.00000 0.00000 0.00000 - H -0.88724 -0.60537 -0.04729 -0.00491 -0.00573 0.00519 453.74671 925.82447 -1977.77824 -0.02441 0.00000 0.00000 0.00000 - H -0.03806 0.65287 -0.93548 0.00919 -0.01541 0.02691 -1352.43387 793.92349 -1569.46983 -0.06773 0.00000 0.00000 0.00000 - H -0.00000 0.61523 0.91428 -0.00092 0.00090 -0.00177 423.96132 -823.31562 1549.89347 -0.03585 0.00000 0.00000 0.00000 - H 0.86483 -0.64080 0.02417 0.02038 -0.01237 -0.00337 -480.68621 -943.02542 1482.77943 -0.00843 0.00000 0.00000 0.00000 -5 -time= 3.000 (fs) Energy= -8.21043 (Hartree) Temperature= 214.995 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.02660 -0.00652 0.01818 -0.02810 0.03292 -0.03038 984.16503 -44.26233 589.46443 0.14150 0.00000 0.00000 0.00000 - H -0.88678 -0.59653 -0.06650 -0.00274 -0.00549 0.00757 46.36857 883.88885 -1920.72981 -0.02457 0.00000 0.00000 0.00000 - H -0.04871 0.65562 -0.93991 0.01303 -0.01692 0.03099 -1065.36389 275.11559 -443.44391 -0.07025 0.00000 0.00000 0.00000 - H 0.00213 0.60984 0.92692 -0.00108 0.00009 -0.00377 213.15767 -538.86065 1263.81086 -0.03683 0.00000 0.00000 0.00000 - H 0.86841 -0.65392 0.03535 0.01882 -0.01053 -0.00445 357.32719 -1311.93697 1118.02123 -0.00984 0.00000 0.00000 0.00000 -5 -time= 4.000 (fs) Energy= -8.21055 (Hartree) Temperature= 137.874 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03294 -0.00265 0.02023 -0.02553 0.02262 -0.02812 634.34089 387.39901 205.52572 0.14912 0.00000 0.00000 0.00000 - H -0.89000 -0.58744 -0.08456 0.00066 -0.00452 0.00974 -321.74280 908.69533 -1806.22551 -0.02653 0.00000 0.00000 0.00000 - H -0.05528 0.65299 -0.93167 0.01567 -0.01405 0.02836 -657.19847 -262.75769 824.22767 -0.06448 0.00000 0.00000 0.00000 - H 0.00140 0.60744 0.93512 -0.00100 -0.00055 -0.00494 -73.03012 -239.68890 820.10602 -0.03697 0.00000 0.00000 0.00000 - H 0.87892 -0.66927 0.04176 0.01017 -0.00345 -0.00512 1050.76479 -1535.57933 641.15037 -0.02115 0.00000 0.00000 0.00000 -5 -time= 5.000 (fs) Energy= -8.21131 (Hartree) Temperature= 160.242 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03581 0.00467 0.01849 -0.01929 0.00549 -0.01994 287.19770 731.39894 -174.40851 0.15403 0.00000 0.00000 0.00000 - H -0.89530 -0.57808 -0.10046 0.00405 -0.00348 0.01143 -530.68847 936.31754 -1590.20562 -0.02943 0.00000 0.00000 0.00000 - H -0.05656 0.64594 -0.91209 0.01684 -0.00678 0.01884 -127.45561 -704.68083 1957.70448 -0.05091 0.00000 0.00000 0.00000 - H -0.00224 0.60727 0.93827 -0.00071 -0.00084 -0.00504 -363.76808 -16.96120 314.22237 -0.03686 0.00000 0.00000 0.00000 - H 0.89202 -0.68383 0.04302 -0.00092 0.00555 -0.00538 1310.16782 -1455.81589 126.39275 -0.03683 0.00000 0.00000 0.00000 -5 -time= 6.000 (fs) Energy= -8.21145 (Hartree) Temperature= 206.221 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03587 0.01348 0.01375 -0.01252 -0.01466 -0.00550 5.43284 881.29694 -473.55509 0.15119 0.00000 0.00000 0.00000 - H -0.90064 -0.56915 -0.11290 0.00643 -0.00272 0.01226 -533.20057 892.79728 -1243.96738 -0.03280 0.00000 0.00000 0.00000 - H -0.05156 0.63683 -0.88539 0.01641 0.00487 0.00246 499.69345 -911.39081 2670.70584 -0.02986 0.00000 0.00000 0.00000 - H -0.00824 0.60796 0.93677 -0.00024 -0.00070 -0.00411 -600.61235 69.09121 -149.61568 -0.03719 0.00000 0.00000 0.00000 - H 0.90265 -0.69439 0.03948 -0.01012 0.01311 -0.00519 1063.50481 -1055.73414 -354.42262 -0.05134 0.00000 0.00000 0.00000 -5 -time= 7.000 (fs) Energy= -8.21052 (Hartree) Temperature= 194.594 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03397 0.02128 0.00764 -0.00720 -0.03381 0.01259 -189.80370 780.11351 -611.14910 0.14026 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-1221.31200 685.97218 -907.90302 -0.05860 0.00000 0.00000 0.00000 -5 -time= 10.000 (fs) Energy= -8.21400 (Hartree) Temperature= 233.714 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.02252 0.01759 0.00066 -0.00875 -0.02001 0.00922 -453.89057 -672.22066 77.24327 0.12666 0.00000 0.00000 0.00000 - H -0.90055 -0.56466 -0.10517 -0.00016 -0.00299 0.00364 298.57075 -582.40781 1125.88329 -0.03419 0.00000 0.00000 0.00000 - H 0.03044 0.66110 -0.84518 0.00744 0.01531 -0.01635 2854.79581 2066.22461 -922.42836 -0.01293 0.00000 0.00000 0.00000 - H -0.04020 0.59154 0.92224 0.00267 0.00229 0.00355 -785.13000 -855.38761 -54.84940 -0.03478 0.00000 0.00000 0.00000 - H 0.87268 -0.68065 0.00629 -0.00119 0.00533 -0.00008 -1786.44584 955.45572 -771.73552 -0.04476 0.00000 0.00000 0.00000 -5 -time= 11.000 (fs) Energy= -8.21493 (Hartree) Temperature= 370.702 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.01696 0.00731 0.00332 -0.01230 0.00684 -0.00813 -555.92935 -1028.85568 266.51995 0.13014 0.00000 0.00000 0.00000 - H -0.89829 -0.57469 -0.09059 -0.00428 -0.00350 -0.00024 225.89283 -1002.89790 1457.90417 -0.02969 0.00000 0.00000 0.00000 - H 0.06204 0.68662 -0.86096 0.00266 -0.00112 0.00307 3160.37132 2551.43364 -1578.21476 -0.04098 0.00000 0.00000 0.00000 - H -0.04740 0.58138 0.92495 0.00348 0.00231 0.00377 -719.89771 -1016.14904 271.36290 -0.03333 0.00000 0.00000 0.00000 - H 0.85355 -0.67118 0.00004 0.01047 -0.00455 0.00146 -1913.06482 947.33263 -625.55598 -0.02614 0.00000 0.00000 0.00000 -5 -time= 12.000 (fs) Energy= -8.21343 (Hartree) Temperature= 374.783 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00993 -0.00331 0.00571 -0.01392 0.02931 -0.01958 -702.71049 -1061.35859 238.31916 0.13134 0.00000 0.00000 0.00000 - H -0.89909 -0.58705 -0.07605 -0.00726 -0.00346 -0.00372 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0.93431 0.00457 0.00031 0.00089 -559.76311 -722.90389 472.83530 -0.03332 0.00000 0.00000 0.00000 - H 0.83232 -0.66253 -0.01087 0.02234 -0.01543 0.00367 -627.30180 199.40426 -542.16809 -0.00363 0.00000 0.00000 0.00000 -5 -time= 14.000 (fs) Energy= -8.21091 (Hartree) Temperature= 205.008 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.00922 -0.01408 0.00342 -0.00165 0.03812 -0.02220 -1035.40884 -298.80355 -260.98366 0.14226 0.00000 0.00000 0.00000 - H -0.91521 -0.60998 -0.05819 -0.00576 0.00008 -0.00825 -1055.36169 -1047.64835 637.85270 -0.02618 0.00000 0.00000 0.00000 - H 0.14755 0.74070 -0.87797 -0.01277 -0.02548 0.02672 2414.04843 1080.86898 393.34929 -0.07358 0.00000 0.00000 0.00000 - H -0.06391 0.56057 0.93753 0.00458 -0.00117 -0.00098 -446.26211 -394.80353 322.18638 -0.03318 0.00000 0.00000 0.00000 - H 0.83594 -0.66500 -0.01645 0.01562 -0.01149 0.00461 361.85248 -246.99093 -557.28559 -0.00933 0.00000 0.00000 0.00000 -5 -time= 15.000 (fs) Energy= -8.21156 (Hartree) Temperature= 227.398 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.02021 -0.01196 -0.00218 0.00949 0.02603 -0.01577 -1099.16082 212.27418 -560.50527 0.15154 0.00000 0.00000 0.00000 - H -0.92917 -0.61690 -0.05793 -0.00170 0.00333 -0.00923 -1396.11220 -692.02647 26.12866 -0.03019 0.00000 0.00000 0.00000 - H 0.16488 0.74250 -0.86293 -0.01540 -0.02290 0.02184 1733.22648 180.51501 1504.03464 -0.06602 0.00000 0.00000 0.00000 - H -0.06668 0.55957 0.93821 0.00415 -0.00250 -0.00232 -276.75981 -99.84389 67.89719 -0.03267 0.00000 0.00000 0.00000 - H 0.84670 -0.66960 -0.02182 0.00352 -0.00389 0.00541 1076.18599 -460.14177 -537.45601 -0.02265 0.00000 0.00000 0.00000 -5 -time= 16.000 (fs) Energy= -8.21228 (Hartree) Temperature= 293.951 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.03047 -0.00586 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0.00000 - H 0.17863 0.72364 -0.81022 -0.01330 -0.00055 -0.00608 362.66447 -1227.30766 2858.90740 -0.02748 0.00000 0.00000 0.00000 - H -0.06458 0.56073 0.93161 0.00200 -0.00372 -0.00225 248.02618 50.36064 -444.00728 -0.03330 0.00000 0.00000 0.00000 - H 0.86946 -0.67364 -0.02873 -0.01719 0.00828 0.00560 990.11179 -39.97565 -248.36000 -0.04909 0.00000 0.00000 0.00000 -5 -time= 18.000 (fs) Energy= -8.21047 (Hartree) Temperature= 247.434 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.04428 0.00936 -0.02750 0.02168 -0.03301 0.03019 -553.23814 723.57385 -825.82650 0.13955 0.00000 0.00000 0.00000 - H -0.96245 -0.61035 -0.09133 0.00767 0.00981 -0.00844 -694.79317 657.87611 -1581.55533 -0.04724 0.00000 0.00000 0.00000 - H 0.17754 0.71085 -0.78424 -0.00861 0.01660 -0.02547 -109.48011 -1279.14936 2597.90094 -0.00161 0.00000 0.00000 0.00000 - H -0.05929 0.55918 0.92639 0.00041 -0.00328 -0.00091 529.32519 -155.25841 -521.83094 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(Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.04694 0.01171 -0.03280 0.01837 -0.03608 0.03754 -0.42516 -145.23268 -17.53199 0.12158 0.00000 0.00000 0.00000 - H -0.95989 -0.59081 -0.12795 0.00245 0.00576 -0.00588 376.47902 1019.41307 -1851.09890 -0.04625 0.00000 0.00000 0.00000 - H 0.17051 0.70813 -0.76919 -0.00348 0.02726 -0.03592 -366.57217 398.56843 -31.67626 0.00969 0.00000 0.00000 0.00000 - H -0.04316 0.54418 0.92250 -0.00332 -0.00035 0.00288 865.23484 -975.04899 -9.83145 -0.03453 0.00000 0.00000 0.00000 - H 0.85447 -0.65708 -0.01353 -0.01393 0.00336 0.00156 -1313.61297 685.16019 974.36260 -0.05050 0.00000 0.00000 0.00000 -5 -time= 21.000 (fs) Energy= -8.21311 (Hartree) Temperature= 208.931 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.04448 0.00516 -0.02785 0.01698 -0.01248 0.02050 246.51241 -654.93696 494.73867 0.12386 0.00000 0.00000 0.00000 - H -0.95321 -0.58135 -0.14585 -0.00283 0.00186 -0.00438 668.05003 945.94857 -1789.68870 -0.03992 0.00000 0.00000 0.00000 - H 0.16682 0.72196 -0.78366 -0.00541 0.01336 -0.01973 -368.93291 1383.24623 -1446.73694 -0.01443 0.00000 0.00000 0.00000 - H -0.03442 0.53064 0.92738 -0.00521 0.00158 0.00424 873.77143 -1353.93124 487.42761 -0.03268 0.00000 0.00000 0.00000 - H 0.83613 -0.65215 0.00056 -0.00346 -0.00429 -0.00048 -1833.29785 492.96006 1408.73164 -0.03683 0.00000 0.00000 0.00000 -5 -time= 22.000 (fs) Energy= -8.21381 (Hartree) Temperature= 353.733 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.03971 -0.00411 -0.01942 0.01222 0.01529 0.00091 477.04229 -927.72883 842.76496 0.12610 0.00000 0.00000 0.00000 - H -0.94632 -0.57315 -0.16334 -0.00741 -0.00159 -0.00279 688.99998 820.27619 -1749.68882 -0.03307 0.00000 0.00000 0.00000 - H 0.16204 0.74021 -0.80528 -0.00706 -0.00357 -0.00007 -477.71633 1825.46869 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0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.01769 -0.01684 0.00420 -0.00139 0.03676 -0.02356 780.74055 57.68118 584.66894 0.14351 0.00000 0.00000 0.00000 - H -0.94343 -0.54717 -0.22004 -0.00248 -0.00180 0.00490 -250.76621 1021.05014 -1975.72672 -0.03047 0.00000 0.00000 0.00000 - H 0.13405 0.77077 -0.84318 -0.00103 -0.02429 0.02724 -1153.17287 300.50602 -336.47594 -0.07181 0.00000 0.00000 0.00000 - H -0.02005 0.48920 0.97649 -0.00859 0.00251 -0.00173 -161.91781 -388.30088 1287.54729 -0.03128 0.00000 0.00000 0.00000 - H 0.81036 -0.69013 0.05627 0.01355 -0.01317 -0.00689 794.68988 -1962.63849 928.52520 -0.00996 0.00000 0.00000 0.00000 -5 -time= 26.000 (fs) Energy= -8.21235 (Hartree) Temperature= 231.216 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.01000 -0.01113 0.00704 0.00003 0.02103 -0.02005 768.67373 571.02883 284.23820 0.15498 0.00000 0.00000 0.00000 - H -0.94725 -0.53421 -0.23947 0.00298 -0.00028 0.00812 -382.46987 1295.77068 -1943.36880 -0.03378 0.00000 0.00000 0.00000 - H 0.12189 0.76542 -0.83517 0.00313 -0.01973 0.02394 -1215.91236 -534.97264 801.22187 -0.06246 0.00000 0.00000 0.00000 - H -0.02599 0.49015 0.98650 -0.00770 0.00099 -0.00447 -594.62579 95.14984 1001.51623 -0.03254 0.00000 0.00000 0.00000 - H 0.82492 -0.71268 0.06015 0.00160 -0.00202 -0.00757 1455.95979 -2255.78635 387.40236 -0.02621 0.00000 0.00000 0.00000 -5 -time= 27.000 (fs) Energy= -8.21293 (Hartree) Temperature= 296.712 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.00236 -0.00192 0.00709 0.00074 0.00047 -0.01100 764.56387 920.90718 4.90339 0.16020 0.00000 0.00000 0.00000 - H -0.94968 -0.51874 -0.25692 0.00731 0.00049 0.01077 -243.17762 1547.02461 -1744.95893 -0.03713 0.00000 0.00000 0.00000 - H 0.11117 0.75294 -0.81730 0.00768 -0.00940 0.01419 -1071.71120 -1247.58416 1786.68833 -0.04508 0.00000 0.00000 0.00000 - H -0.03582 0.49420 0.99237 -0.00620 -0.00049 -0.00643 -982.29657 405.50167 586.95762 -0.03474 0.00000 0.00000 0.00000 - H 0.84024 -0.73368 0.05833 -0.00948 0.00890 -0.00755 1532.16069 -2100.00254 -181.66205 -0.04325 0.00000 0.00000 0.00000 -5 -time= 28.000 (fs) Energy= -8.21225 (Hartree) Temperature= 317.075 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00537 0.00830 0.00528 -0.00063 -0.02157 0.00323 773.06314 1022.59792 -180.96425 0.15525 0.00000 0.00000 0.00000 - H -0.94849 -0.50201 -0.27051 0.00935 0.00016 0.01227 119.29154 1672.96136 -1358.78731 -0.03972 0.00000 0.00000 0.00000 - H 0.10424 0.73677 -0.79379 0.01220 0.00619 -0.00160 -693.07521 -1616.86225 2350.90527 -0.02099 0.00000 0.00000 0.00000 - H -0.04869 0.49900 0.99369 -0.00428 -0.00150 -0.00709 -1287.47274 480.08759 131.44383 -0.03778 0.00000 0.00000 0.00000 - H 0.85096 -0.74938 0.05138 -0.01659 0.01673 -0.00678 1071.68460 -1569.50113 -694.65055 -0.05677 0.00000 0.00000 0.00000 -5 -time= 29.000 (fs) Energy= -8.21061 (Hartree) Temperature= 249.520 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.01310 0.01671 0.00325 -0.00371 -0.04050 0.01856 772.90172 840.62745 -203.23995 0.14222 0.00000 0.00000 0.00000 - H -0.94268 -0.48611 -0.27844 0.00874 -0.00117 0.01225 580.54584 1590.05614 -793.04716 -0.04057 0.00000 0.00000 0.00000 - H 0.10331 0.72266 -0.77136 0.01587 0.02317 -0.01928 -93.52961 -1411.66326 2242.84414 0.00352 0.00000 0.00000 0.00000 - H -0.06371 0.50212 0.99116 -0.00211 -0.00178 -0.00619 -1501.91375 312.02825 -253.31517 -0.04061 0.00000 0.00000 0.00000 - H 0.85352 -0.75782 0.04072 -0.01874 0.02026 -0.00531 256.47320 -844.57488 -1065.96390 -0.06457 0.00000 0.00000 0.00000 -5 -time= 30.000 (fs) Energy= -8.20988 (Hartree) Temperature= 149.812 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.02050 0.02065 0.00296 -0.00749 -0.04754 0.02587 739.89736 394.61651 -28.46064 0.12961 0.00000 0.00000 0.00000 - H -0.93276 -0.47355 -0.27937 0.00564 -0.00319 0.01056 992.89107 1256.06162 -93.34358 -0.03876 0.00000 0.00000 0.00000 - H 0.10999 0.71712 -0.75740 0.01747 0.03298 -0.02943 668.24718 -553.82926 1396.63458 0.01572 0.00000 0.00000 0.00000 - H -0.08001 0.50157 0.98655 0.00014 -0.00125 -0.00374 -1630.36965 -55.21190 -460.79461 -0.04170 0.00000 0.00000 0.00000 - H 0.84665 -0.75911 0.02840 -0.01573 0.01897 -0.00327 -686.69566 -128.55650 -1232.48403 -0.06487 0.00000 0.00000 0.00000 -5 -time= 31.000 (fs) Energy= -8.21143 (Hartree) Temperature= 152.122 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.02710 0.01866 0.00576 -0.01156 -0.03574 0.01829 660.31588 -199.17771 279.55944 0.12449 0.00000 0.00000 0.00000 - H -0.92053 -0.46650 -0.27309 0.00067 -0.00540 0.00735 1222.84049 704.79912 627.88096 -0.03411 0.00000 0.00000 0.00000 - H 0.12479 0.72384 -0.75589 0.01604 0.02865 -0.02459 1480.46055 672.44409 150.80351 0.00613 0.00000 0.00000 0.00000 - H -0.09681 0.49642 0.98209 0.00238 -0.00011 -0.00022 -1679.33939 -514.84433 -445.49593 -0.04035 0.00000 0.00000 0.00000 - H 0.83150 -0.75502 0.01644 -0.00756 0.01257 -0.00087 -1515.21314 408.52149 -1196.13101 -0.05615 0.00000 0.00000 0.00000 -5 -time= 32.000 (fs) Energy= -8.21329 (Hartree) Temperature= 271.240 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03239 0.01142 0.01132 -0.01644 -0.00907 0.00060 528.42391 -724.54589 556.07818 0.12392 0.00000 0.00000 0.00000 - H -0.90879 -0.46586 -0.26117 -0.00493 -0.00724 0.00318 1174.04835 64.26836 1192.62938 -0.02782 0.00000 0.00000 0.00000 - H 0.14670 0.74095 -0.76450 0.01185 0.01342 -0.00869 2190.28990 1711.02084 -861.09672 -0.01974 0.00000 0.00000 0.00000 - H -0.11334 0.48744 0.97951 0.00457 0.00119 0.00339 -1653.24195 -898.20892 -257.74304 -0.03745 0.00000 0.00000 0.00000 - H 0.81171 -0.74849 0.00601 0.00492 0.00168 0.00148 -1979.06032 653.28998 -1042.46444 -0.03892 0.00000 0.00000 0.00000 -5 -time= 33.000 (fs) Energy= -8.21291 (Hartree) Temperature= 337.420 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03574 0.00174 0.01778 -0.02217 0.02018 -0.01656 335.50744 -967.23460 645.96455 0.12222 0.00000 0.00000 0.00000 - H -0.90070 -0.47081 -0.24677 -0.00937 -0.00804 -0.00107 808.56821 -494.94603 1439.21875 -0.02215 0.00000 0.00000 0.00000 - H 0.17325 0.76271 -0.77656 0.00627 -0.00352 0.00818 2655.64302 2176.00145 -1206.55799 -0.04714 0.00000 0.00000 0.00000 - H -0.12894 0.47699 0.97946 0.00670 0.00207 0.00599 -1559.67083 -1045.05329 -5.46461 -0.03458 0.00000 0.00000 0.00000 - H 0.79302 -0.74313 -0.00286 0.01849 -0.01067 0.00338 -1869.55196 535.75974 -886.85605 -0.01834 0.00000 0.00000 0.00000 -5 -time= 34.000 (fs) Energy= -8.21098 (Hartree) Temperature= 255.025 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03644 -0.00662 0.02285 -0.02557 0.03995 -0.02721 70.31928 -836.58632 507.48366 0.12167 0.00000 0.00000 0.00000 - H -0.89895 -0.47924 -0.23358 -0.01086 -0.00728 -0.00445 175.52512 -842.96742 1319.96327 -0.01917 0.00000 0.00000 0.00000 - H 0.20125 0.78331 -0.78535 0.00067 -0.01618 0.01989 2799.87409 2059.36990 -878.37598 -0.06587 0.00000 0.00000 0.00000 - H -0.14302 0.46803 0.98164 0.00868 0.00212 0.00686 -1408.35265 -896.41109 218.32999 -0.03256 0.00000 0.00000 0.00000 - H 0.78164 -0.74252 -0.01080 0.02698 -0.01857 0.00483 -1137.93205 61.61728 -794.41791 -0.00407 0.00000 0.00000 0.00000 -5 -time= 35.000 (fs) Energy= -8.21000 (Hartree) Temperature= 139.082 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03393 -0.01064 0.02484 -0.02289 0.04366 -0.03110 -251.07518 -401.95090 198.67450 0.12828 0.00000 0.00000 0.00000 - H -0.90469 -0.48857 -0.22449 -0.00860 -0.00484 -0.00641 -574.34869 -933.34230 908.03126 -0.01968 0.00000 0.00000 0.00000 - H 0.22753 0.79871 -0.78632 -0.00412 -0.02298 0.02525 2627.64406 1540.23634 -97.50830 -0.07355 0.00000 0.00000 0.00000 - H -0.15502 0.46279 0.98524 0.01034 0.00125 0.00594 -1199.95011 -523.35339 360.14927 -0.03124 0.00000 0.00000 0.00000 - H 0.78138 -0.74834 -0.01836 0.02516 -0.01702 0.00625 -26.21470 -582.18918 -756.18939 -0.00380 0.00000 0.00000 0.00000 -5 -time= 36.000 (fs) Energy= -8.21075 (Hartree) Temperature= 134.827 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.02828 -0.00908 0.02291 -0.01475 0.03285 -0.02929 -565.82804 155.66357 -193.09969 0.14160 0.00000 0.00000 0.00000 - H -0.91688 -0.49655 -0.22118 -0.00337 -0.00117 -0.00702 -1218.77534 -797.82267 331.94062 -0.02328 0.00000 0.00000 0.00000 - H 0.24969 0.80661 -0.77748 -0.00756 -0.02411 0.02478 2216.14572 790.38438 884.26172 -0.07150 0.00000 0.00000 0.00000 - H -0.16414 0.46193 0.98916 0.01144 -0.00032 0.00370 -912.44025 -86.11031 391.31260 -0.03056 0.00000 0.00000 0.00000 - H 0.79134 -0.75880 -0.02550 0.01414 -0.00722 0.00779 996.54448 -1046.17427 -713.57740 -0.01625 0.00000 0.00000 0.00000 -5 -time= 37.000 (fs) Energy= -8.21203 (Hartree) Temperature= 240.942 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.02028 -0.00270 0.01703 -0.00570 0.01407 -0.02197 -799.24734 638.57636 -588.39688 0.15457 0.00000 0.00000 0.00000 - H -0.93247 -0.50168 -0.22403 0.00296 0.00287 -0.00671 -1558.87667 -512.69698 -285.89634 -0.02901 0.00000 0.00000 0.00000 - H 0.26652 0.80611 -0.75911 -0.00912 -0.01960 0.01880 1682.52580 -49.76950 1836.99430 -0.06113 0.00000 0.00000 0.00000 - H -0.16935 0.46437 0.99218 0.01177 -0.00219 0.00082 -520.94830 243.78892 302.33602 -0.03100 0.00000 0.00000 0.00000 - H 0.80663 -0.76941 -0.03155 0.00009 0.00486 0.00901 1528.73096 -1060.48251 -604.81308 -0.03344 0.00000 0.00000 0.00000 -5 -time= 38.000 (fs) Energy= -8.21261 (Hartree) Temperature= 356.280 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.01110 0.00642 0.00789 0.00030 -0.00755 -0.00890 -918.52939 911.72968 -913.65789 0.16016 0.00000 0.00000 0.00000 - H -0.94758 -0.50328 -0.23253 0.00836 0.00639 -0.00601 -1511.65571 -160.61073 -849.48446 -0.03572 0.00000 0.00000 0.00000 - H 0.27798 0.79807 -0.73371 -0.00817 -0.00916 0.00735 1146.71156 -804.35743 2540.05630 -0.04299 0.00000 0.00000 0.00000 - H -0.16970 0.46786 0.99331 0.01119 -0.00391 -0.00191 -34.72266 348.85806 112.50205 -0.03298 0.00000 0.00000 0.00000 - H 0.82110 -0.77553 -0.03549 -0.01165 0.01420 0.00941 1446.75561 -612.73236 -394.31362 -0.04847 0.00000 0.00000 0.00000 -5 -time= 39.000 (fs) Energy= -8.21204 (Hartree) Temperature= 392.371 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00164 0.01555 -0.00305 0.00229 -0.02898 0.00864 -945.35811 913.52672 -1093.65318 0.15547 0.00000 0.00000 0.00000 - H -0.95888 -0.50145 -0.24541 0.01138 0.00866 -0.00534 -1129.99299 183.61778 -1288.45776 -0.04193 0.00000 0.00000 0.00000 - H 0.28522 0.78578 -0.70597 -0.00447 0.00642 -0.00837 723.45213 -1229.31839 2773.54907 -0.01903 0.00000 0.00000 0.00000 - H -0.16478 0.46973 0.99210 0.00963 -0.00502 -0.00380 492.26642 187.08798 -120.25847 -0.03609 0.00000 0.00000 0.00000 - H 0.82963 -0.77438 -0.03620 -0.01879 0.01888 0.00884 853.00740 115.20073 -70.80427 -0.05842 0.00000 0.00000 0.00000 -5 -time= 40.000 (fs) Energy= -8.21089 (Hartree) Temperature= 327.074 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.00763 0.02187 -0.01368 0.00200 -0.04528 0.02559 -927.83965 631.64868 -1063.05532 0.14361 0.00000 0.00000 0.00000 - H -0.96450 -0.49698 -0.26099 0.01122 0.00921 -0.00494 -561.61902 446.44384 -1557.40077 -0.04579 0.00000 0.00000 0.00000 - H 0.29039 0.77496 -0.68227 0.00057 0.02247 -0.02367 517.20638 -1082.00204 2370.34404 0.00338 0.00000 0.00000 0.00000 - H -0.15497 0.46748 0.98902 0.00713 -0.00519 -0.00435 980.28531 -224.79130 -308.81933 -0.03898 0.00000 0.00000 0.00000 - H 0.82903 -0.76556 -0.03256 -0.02088 0.01871 0.00739 -59.40269 881.98571 364.00265 -0.06222 0.00000 0.00000 0.00000 -5 -time= 41.000 (fs) Energy= -8.21090 (Hartree) Temperature= 239.861 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.01667 0.02298 -0.02174 0.00315 -0.04768 0.03376 -903.70153 110.50107 -806.10562 0.13270 0.00000 0.00000 0.00000 - H -0.96441 -0.49131 -0.27751 0.00763 0.00784 -0.00494 8.40363 567.24042 -1652.20345 -0.04564 0.00000 0.00000 0.00000 - H 0.29605 0.77183 -0.66860 0.00330 0.03011 -0.03061 566.38267 -312.88769 1366.65938 0.01176 0.00000 0.00000 0.00000 - H -0.14143 0.45931 0.98532 0.00384 -0.00425 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(fs) Energy= -8.21380 (Hartree) Temperature= 356.819 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.03331 0.00797 -0.02574 0.01264 -0.00175 0.01589 -793.47135 -993.63480 0.93838 0.12490 0.00000 0.00000 0.00000 - H -0.95516 -0.48174 -0.31007 -0.00618 0.00104 -0.00579 517.99311 420.37936 -1621.17954 -0.03446 0.00000 0.00000 0.00000 - H 0.31207 0.79508 -0.67554 -0.00505 0.00820 -0.01167 848.07631 1573.11600 -823.01270 -0.02620 0.00000 0.00000 0.00000 - H -0.10945 0.42560 0.98217 -0.00410 0.00044 0.00170 1625.69487 -1921.46323 -44.58836 -0.03564 0.00000 0.00000 0.00000 - H 0.77527 -0.71720 0.00881 0.00276 -0.00801 -0.00005 -2371.43957 1620.78482 1836.05026 -0.02860 0.00000 0.00000 0.00000 -5 -time= 44.000 (fs) Energy= -8.21258 (Hartree) Temperature= 377.813 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.03984 -0.00356 -0.02304 0.01450 0.02712 0.00236 -652.31737 -1152.82974 269.42282 0.12093 0.00000 0.00000 0.00000 - H -0.95209 -0.47848 -0.32718 -0.01167 -0.00193 -0.00562 306.57967 325.90385 -1710.92322 -0.02905 0.00000 0.00000 0.00000 - H 0.31901 0.81344 -0.68754 -0.01061 -0.00779 0.00190 693.51816 1836.27648 -1200.06095 -0.05114 0.00000 0.00000 0.00000 - H -0.09424 0.40506 0.98458 -0.00804 0.00322 0.00413 1520.97104 -2054.72843 241.27206 -0.03195 0.00000 0.00000 0.00000 - H 0.75374 -0.70636 0.02923 0.01590 -0.02058 -0.00267 -2153.38021 1084.41173 2042.35588 -0.00879 0.00000 0.00000 0.00000 -5 -time= 45.000 (fs) Energy= -8.21036 (Hartree) Temperature= 263.408 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.04456 -0.01286 -0.01942 0.01462 0.04423 -0.00751 -472.08529 -929.94323 362.56569 0.12021 0.00000 0.00000 0.00000 - H -0.95355 -0.47502 -0.34631 -0.01264 -0.00290 -0.00397 -145.80017 346.56272 -1912.98401 -0.02775 0.00000 0.00000 0.00000 - H 0.32196 0.82917 -0.69783 -0.01361 -0.01904 0.01155 294.91296 1573.33072 -1029.51282 -0.06693 0.00000 0.00000 0.00000 - H -0.08172 0.38716 0.98985 -0.01140 0.00534 0.00520 1252.02097 -1789.09727 527.52846 -0.02859 0.00000 0.00000 0.00000 - H 0.74119 -0.70448 0.04923 0.02315 -0.02750 -0.00518 -1255.59112 187.76283 1999.67052 0.00305 0.00000 0.00000 0.00000 -5 -time= 46.000 (fs) Energy= -8.20954 (Hartree) Temperature= 138.839 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.04738 -0.01713 -0.01633 0.01655 0.04480 -0.01233 -281.82675 -427.53629 309.30787 0.12821 0.00000 0.00000 0.00000 - H -0.95994 -0.46975 -0.36771 -0.00866 -0.00180 -0.00055 -639.58960 526.27031 -2140.66614 -0.03071 0.00000 0.00000 0.00000 - H 0.31951 0.83879 -0.70272 -0.01375 -0.02433 0.01642 -244.71829 961.62482 -488.37614 -0.07189 0.00000 0.00000 0.00000 - H -0.07347 0.37506 0.99747 -0.01379 0.00621 0.00431 825.13337 -1210.79948 761.78180 -0.02623 0.00000 0.00000 0.00000 - H 0.74131 -0.71294 0.06650 0.01975 -0.02473 -0.00780 11.97729 -846.26037 1727.60961 0.00062 0.00000 0.00000 0.00000 -5 -time= 47.000 (fs) Energy= -8.21038 (Hartree) Temperature= 120.215 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.04811 -0.01554 -0.01463 0.02017 0.03191 -0.01183 -73.60360 159.06481 169.45832 0.14258 0.00000 0.00000 0.00000 - H -0.96924 -0.46134 -0.39038 -0.00168 0.00038 0.00405 -929.36198 840.99116 -2266.77288 -0.03610 0.00000 0.00000 0.00000 - H 0.31167 0.84045 -0.70042 -0.01130 -0.02373 0.01666 -783.89982 166.67641 229.30100 -0.06724 0.00000 0.00000 0.00000 - H -0.07059 0.36998 1.00634 -0.01499 0.00568 0.00155 288.20849 -507.97513 887.18860 -0.02563 0.00000 0.00000 0.00000 - H 0.75257 -0.72962 0.07909 0.00788 -0.01407 -0.01037 1126.03273 -1668.20244 1259.15901 -0.01362 0.00000 0.00000 0.00000 -5 -time= 48.000 (fs) Energy= -8.21142 (Hartree) Temperature= 186.586 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.04636 -0.00915 -0.01451 0.02186 0.01196 -0.00625 175.72494 638.94353 11.60717 0.15522 0.00000 0.00000 0.00000 - H -0.97775 -0.44926 -0.41225 0.00541 0.00235 0.00862 -850.85524 1208.83735 -2187.02184 -0.04186 0.00000 0.00000 0.00000 - H 0.29987 0.83388 -0.69100 -0.00645 -0.01719 0.01222 -1179.63550 -657.91682 942.24879 -0.05420 0.00000 0.00000 0.00000 - H -0.07344 0.37113 1.01491 -0.01497 0.00411 -0.00232 -284.79123 115.47716 857.17471 -0.02734 0.00000 0.00000 0.00000 - H 0.76942 -0.74986 0.08552 -0.00581 -0.00109 -0.01220 1685.09740 -2024.02717 642.93762 -0.03182 0.00000 0.00000 0.00000 -5 -time= 49.000 (fs) Energy= -8.21156 (Hartree) Temperature= 251.135 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.04178 -0.00026 -0.01548 0.01921 -0.01033 0.00384 457.32809 889.72794 -96.32133 0.15942 0.00000 0.00000 0.00000 - H -0.98172 -0.43398 -0.43079 0.01039 0.00323 0.01204 -397.67253 1527.24631 -1854.42830 -0.04657 0.00000 0.00000 0.00000 - H 0.28674 0.82075 -0.67633 0.00060 -0.00475 0.00311 -1313.30387 -1312.09696 1466.89702 -0.03387 0.00000 0.00000 0.00000 - H -0.08178 0.37629 1.02155 -0.01384 0.00214 -0.00612 -834.72131 515.89863 663.97992 -0.03120 0.00000 0.00000 0.00000 - H 0.78537 -0.76876 0.08513 -0.01633 0.00976 -0.01277 1595.73685 -1889.87416 -38.84124 -0.04778 0.00000 0.00000 0.00000 -5 -time= 50.000 (fs) Energy= -8.21074 (Hartree) Temperature= 256.096 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.03453 0.00832 -0.01640 0.01278 -0.03139 0.01643 724.98879 858.19104 -92.02656 0.15378 0.00000 0.00000 0.00000 - H -0.97874 -0.41698 -0.44360 0.01212 0.00273 0.01357 298.83656 1700.43012 -1281.06705 -0.04907 0.00000 0.00000 0.00000 - H 0.27570 0.80530 -0.66018 0.00879 0.01165 -0.00914 -1103.88505 -1545.63040 1615.04799 -0.00981 0.00000 0.00000 0.00000 - H -0.09514 0.38259 1.02508 -0.01179 0.00039 -0.00876 -1335.85384 630.34908 352.97530 -0.03610 0.00000 0.00000 0.00000 - H 0.79520 -0.78286 0.07832 -0.02187 0.01660 -0.01200 982.93344 -1410.17358 -681.03449 -0.05880 0.00000 0.00000 0.00000 -5 -time= 51.000 (fs) Energy= -8.21013 (Hartree) Temperature= 214.350 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.02527 0.01376 -0.01573 0.00560 -0.04489 0.02623 926.17876 543.06250 67.24109 0.14323 0.00000 0.00000 0.00000 - H -0.96831 -0.40044 -0.44887 0.01031 0.00094 0.01289 1042.98598 1654.30802 -526.69316 -0.04813 0.00000 0.00000 0.00000 - H 0.27039 0.79363 -0.64756 0.01540 0.02577 -0.01953 -530.90820 -1166.78411 1262.13448 0.00879 0.00000 0.00000 0.00000 - H -0.11294 0.38723 1.02521 -0.00905 -0.00072 -0.00947 -1779.29678 463.56663 12.84689 -0.04026 0.00000 0.00000 0.00000 - H 0.79573 -0.79073 0.06647 -0.02221 0.01883 -0.01002 53.08675 -786.39628 -1185.64352 -0.06363 0.00000 0.00000 0.00000 -5 -time= 52.000 (fs) Energy= -8.21131 (Hartree) Temperature= 221.194 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.01490 0.01390 -0.01203 0.00077 -0.04240 0.02639 1037.00062 14.13685 369.35401 0.13536 0.00000 0.00000 0.00000 - H -0.95191 -0.38680 -0.44588 0.00527 -0.00179 0.00997 1639.67868 1363.57471 298.96243 -0.04297 0.00000 0.00000 0.00000 - H 0.27348 0.79118 -0.64259 0.01719 0.02918 -0.02129 308.99034 -245.51502 496.69289 0.01067 0.00000 0.00000 0.00000 - H -0.13445 0.38808 1.02259 -0.00588 -0.00104 -0.00795 -2151.79261 85.23427 -262.19733 -0.04221 0.00000 0.00000 0.00000 - H 0.78613 -0.79278 0.05153 -0.01731 0.01602 -0.00706 -959.89925 -205.65210 -1493.82798 -0.06085 0.00000 0.00000 0.00000 -5 -time= 53.000 (fs) Energy= -8.21376 (Hartree) Temperature= 350.238 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.00416 0.00833 -0.00484 -0.00188 -0.02189 0.01553 1074.01251 -556.96776 718.81991 0.13186 0.00000 0.00000 0.00000 - H -0.93255 -0.37793 -0.43558 -0.00199 -0.00483 0.00522 1936.07985 886.64169 1030.02227 -0.03436 0.00000 0.00000 0.00000 - H 0.28536 0.79916 -0.64573 0.01352 0.01966 -0.01277 1187.23965 798.45320 -313.85916 -0.00648 0.00000 0.00000 0.00000 - H -0.15869 0.38447 1.01841 -0.00250 -0.00070 -0.00452 -2424.10415 -360.91402 -418.08935 -0.04172 0.00000 0.00000 0.00000 - H 0.76823 -0.79090 0.03541 -0.00713 0.00776 -0.00344 -1790.31346 188.64374 -1611.63355 -0.04929 0.00000 0.00000 0.00000 -5 -time= 54.000 (fs) Energy= -8.21466 (Hartree) Temperature= 500.420 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00650 -0.00109 0.00492 -0.00566 0.00854 -0.00027 1066.35312 -941.69512 976.56167 0.12752 0.00000 0.00000 0.00000 - H -0.91413 -0.37432 -0.42076 -0.00941 -0.00729 -0.00033 1842.03156 361.08700 1482.32882 -0.02493 0.00000 0.00000 0.00000 - H 0.30391 0.81397 -0.65329 0.00706 0.00388 0.00044 1855.04724 1481.38872 -755.90265 -0.03262 0.00000 0.00000 0.00000 - H -0.18434 0.37759 1.01387 0.00094 -0.00004 -0.00008 -2564.62077 -688.48637 -453.68773 -0.03972 0.00000 0.00000 0.00000 - H 0.74667 -0.78808 0.01942 0.00707 -0.00505 0.00021 -2156.40168 281.26233 -1599.40641 -0.03025 0.00000 0.00000 0.00000 -5 -time= 55.000 (fs) Energy= -8.21286 (Hartree) Temperature= 498.172 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.01664 -0.01080 0.01541 -0.01189 0.03642 -0.01428 1013.67567 -971.21053 1049.13024 0.12094 0.00000 0.00000 0.00000 - H -0.90061 -0.37490 -0.40534 -0.01418 -0.00825 -0.00511 1352.09217 -57.86858 1542.36948 -0.01805 0.00000 0.00000 0.00000 - H 0.32568 0.83016 -0.65998 0.00078 -0.01037 0.01193 2177.46960 1618.81953 -668.46865 -0.05536 0.00000 0.00000 0.00000 - H -0.20998 0.37004 1.00997 0.00436 0.00045 0.00420 -2564.10686 -754.67035 -390.18737 -0.03713 0.00000 0.00000 0.00000 - H 0.72815 -0.78836 0.00415 0.02089 -0.01818 0.00323 -1851.57173 -27.40337 -1526.91967 -0.01039 0.00000 0.00000 0.00000 -5 -time= 56.000 (fs) Energy= -8.21046 (Hartree) Temperature= 341.655 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.02553 -0.01701 0.02470 -0.01710 0.05053 -0.02404 889.37627 -621.05121 928.72685 0.11886 0.00000 0.00000 0.00000 - H -0.89482 -0.37753 -0.39302 -0.01407 -0.00721 -0.00774 579.18328 -262.33347 1231.24480 -0.01585 0.00000 0.00000 0.00000 - H 0.34715 0.84333 -0.66146 -0.00383 -0.01945 0.01891 2146.50021 1317.09910 -148.31780 -0.06837 0.00000 0.00000 0.00000 - H -0.23437 0.36471 1.00747 0.00764 0.00039 0.00720 -2439.11730 -532.93582 -250.17476 -0.03422 0.00000 0.00000 0.00000 - H 0.71907 -0.79557 -0.01025 0.02726 -0.02413 0.00561 -907.92774 -721.68200 -1439.67088 -0.00042 0.00000 0.00000 0.00000 -5 -time= 57.000 (fs) Energy= -8.20980 (Hartree) Temperature= 200.841 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03245 -0.01722 0.03130 -0.01770 0.04593 -0.02957 691.22198 -20.83603 659.70723 0.12680 0.00000 0.00000 0.00000 - H -0.89724 -0.37980 -0.38621 -0.00897 -0.00445 -0.00786 -242.51491 -226.97606 681.69050 -0.01824 0.00000 0.00000 0.00000 - H 0.36551 0.85089 -0.65535 -0.00639 -0.02273 0.02106 1836.54242 755.66127 611.31113 -0.07088 0.00000 0.00000 0.00000 - H -0.25640 0.36348 1.00678 0.01063 -0.00038 0.00829 -2202.94244 -123.71087 -68.99571 -0.03130 0.00000 0.00000 0.00000 - H 0.72210 -0.81080 -0.02367 0.02232 -0.01824 0.00800 302.84947 -1522.90372 -1341.96361 -0.00639 0.00000 0.00000 0.00000 -5 -time= 58.000 (fs) Energy= -8.21048 (Hartree) Temperature= 186.210 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03708 -0.01116 0.03427 -0.01552 0.02716 -0.03050 463.59524 605.95704 297.51675 0.14077 0.00000 0.00000 0.00000 - H -0.90567 -0.37992 -0.38566 -0.00099 -0.00082 -0.00620 -842.53378 -12.03825 54.90960 -0.02370 0.00000 0.00000 0.00000 - H 0.37924 0.85162 -0.64123 -0.00672 -0.02030 0.01861 1372.95231 73.07531 1411.34910 -0.06414 0.00000 0.00000 0.00000 - H -0.27485 0.36640 1.00776 0.01321 -0.00179 0.00743 -1844.60854 292.06037 97.78486 -0.02948 0.00000 0.00000 0.00000 - H 0.73459 -0.83074 -0.03562 0.00990 -0.00417 0.01058 1249.17019 -1994.04263 -1195.30561 -0.02345 0.00000 0.00000 0.00000 -5 -time= 59.000 (fs) Energy= -8.21083 (Hartree) Temperature= 242.781 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03959 -0.00064 0.03328 -0.01469 0.00240 -0.02564 251.23119 1052.17852 -99.38767 0.15183 0.00000 0.00000 0.00000 - H -0.91611 -0.37714 -0.39088 0.00701 0.00267 -0.00393 -1044.45594 277.34717 -522.02762 -0.03049 0.00000 0.00000 0.00000 - H 0.38823 0.84564 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H 0.76367 -0.86188 -0.05092 -0.01240 0.02093 0.01379 1313.76440 -1235.16309 -579.79724 -0.05620 0.00000 0.00000 0.00000 -5 -time= 61.000 (fs) Energy= -8.20892 (Hartree) Temperature= 224.390 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03854 0.02157 0.02161 -0.02140 -0.04396 -0.00075 -160.11776 1019.79999 -706.49177 0.14852 0.00000 0.00000 0.00000 - H -0.92806 -0.36451 -0.41315 0.01519 0.00677 -0.00096 -355.16369 718.71018 -1255.55157 -0.04182 0.00000 0.00000 0.00000 - H 0.39794 0.82413 -0.57407 0.00686 0.01731 -0.01168 425.63404 -1086.98143 2256.00530 -0.00557 0.00000 0.00000 0.00000 - H -0.29668 0.37837 1.01286 0.01620 -0.00592 -0.00034 -88.42397 162.50605 122.42180 -0.03694 0.00000 0.00000 0.00000 - H 0.76932 -0.86488 -0.05176 -0.01691 0.02564 0.01357 564.67582 -299.97747 -83.70358 -0.06418 0.00000 0.00000 0.00000 -5 -time= 62.000 (fs) Energy= -8.20889 (Hartree) Temperature= 162.306 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03430 0.02697 0.01378 -0.02345 -0.05363 0.01032 -424.18037 540.36084 -783.07996 0.14056 0.00000 0.00000 0.00000 - H -0.92587 -0.35696 -0.42692 0.01366 0.00674 -0.00114 218.70919 755.41623 -1377.66653 -0.04312 0.00000 0.00000 0.00000 - H 0.40387 0.81874 -0.55785 0.01156 0.02805 -0.01967 592.29815 -538.68115 1622.16763 0.00796 0.00000 0.00000 0.00000 - H -0.29131 0.37407 1.01324 0.01478 -0.00588 -0.00179 536.51751 -429.74846 37.77412 -0.04016 0.00000 0.00000 0.00000 - H 0.76491 -0.85825 -0.04658 -0.01663 0.02456 0.01217 -441.08198 663.10448 517.06614 -0.06524 0.00000 0.00000 0.00000 -5 -time= 63.000 (fs) Energy= -8.21116 (Hartree) Temperature= 200.488 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.02703 0.02576 0.00677 -0.01960 -0.04473 0.01310 -726.68189 -121.04536 -700.60450 0.13621 0.00000 0.00000 0.00000 - H -0.91896 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0.00000 - H -0.26596 0.34394 1.01331 0.00795 -0.00276 -0.00052 1468.88540 -1850.43749 12.80645 -0.04022 0.00000 0.00000 0.00000 - H 0.72788 -0.82514 -0.01734 -0.00164 0.00522 0.00665 -2237.06932 1873.01966 1759.95409 -0.04249 0.00000 0.00000 0.00000 -5 -time= 65.000 (fs) Energy= -8.21473 (Hartree) Temperature= 523.723 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00501 0.00701 -0.00279 -0.00212 0.01373 0.00212 -1195.50915 -1122.11434 -412.39773 0.12742 0.00000 0.00000 0.00000 - H -0.90216 -0.34272 -0.47101 -0.00890 -0.00062 -0.00775 771.85719 304.72934 -1587.14395 -0.02529 0.00000 0.00000 0.00000 - H 0.44066 0.85219 -0.55657 -0.00335 -0.00239 0.00096 1406.84999 1671.23945 -476.96600 -0.04339 0.00000 0.00000 0.00000 - H -0.24865 0.32111 1.01417 0.00306 -0.00007 0.00139 1730.88610 -2283.49038 86.08560 -0.03783 0.00000 0.00000 0.00000 - H 0.70320 -0.80661 0.00463 0.01131 -0.01063 0.00326 -2467.98946 1852.97374 2196.51812 -0.02091 0.00000 0.00000 0.00000 -5 -time= 66.000 (fs) Energy= -8.21292 (Hartree) Temperature= 509.098 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.00768 -0.00392 -0.00636 0.00444 0.03958 -0.00309 -1269.18006 -1093.57659 -356.97341 0.12000 0.00000 0.00000 0.00000 - H -0.89939 -0.34020 -0.49030 -0.01480 -0.00290 -0.00887 277.18692 252.51126 -1928.66259 -0.02065 0.00000 0.00000 0.00000 - H 0.45255 0.86757 -0.56040 -0.00979 -0.01539 0.00895 1189.25473 1538.29981 -383.10406 -0.06273 0.00000 0.00000 0.00000 - H -0.23034 0.29789 1.01621 -0.00215 0.00277 0.00304 1831.31361 -2321.15385 203.94926 -0.03462 0.00000 0.00000 0.00000 - H 0.68339 -0.79347 0.02880 0.02230 -0.02405 -0.00005 -1980.79774 1314.43400 2416.80462 -0.00199 0.00000 0.00000 0.00000 -5 -time= 67.000 (fs) Energy= -8.21120 (Hartree) Temperature= 381.484 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.02014 -0.01085 -0.01011 0.01085 0.04882 -0.00610 -1246.09634 -693.08670 -375.76207 0.12021 0.00000 0.00000 0.00000 - H -0.90380 -0.33668 -0.51410 -0.01500 -0.00349 -0.00697 -441.30989 351.89092 -2379.52977 -0.02160 0.00000 0.00000 0.00000 - H 0.45977 0.87785 -0.55987 -0.01331 -0.02270 0.01302 722.30866 1027.45849 52.77857 -0.07162 0.00000 0.00000 0.00000 - H -0.21290 0.27836 1.01972 -0.00707 0.00511 0.00353 1743.91163 -1953.87512 350.95182 -0.03092 0.00000 0.00000 0.00000 - H 0.67460 -0.78971 0.05301 0.02455 -0.02769 -0.00348 -878.91987 375.17401 2421.19964 0.00394 0.00000 0.00000 0.00000 -5 -time= 68.000 (fs) Energy= -8.21112 (Hartree) Temperature= 300.910 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.03152 -0.01179 -0.01456 0.01842 0.03997 -0.00607 -1137.51151 -93.57259 -444.35031 0.13137 0.00000 0.00000 0.00000 - H -0.91494 -0.33087 -0.54185 -0.00957 -0.00243 -0.00188 -1114.23666 581.27209 -2775.56510 -0.02771 0.00000 0.00000 0.00000 - H 0.46115 0.88097 -0.55333 -0.01374 -0.02406 0.01326 137.89583 312.07712 653.67080 -0.07017 0.00000 0.00000 0.00000 - H -0.19818 0.26525 1.02457 -0.01112 0.00642 0.00224 1472.04048 -1310.74495 485.14744 -0.02771 0.00000 0.00000 0.00000 - H 0.67857 -0.79561 0.07520 0.01611 -0.01982 -0.00751 397.33695 -589.50958 2218.66513 -0.00578 0.00000 0.00000 0.00000 -5 -time= 69.000 (fs) Energy= -8.21152 (Hartree) Temperature= 306.858 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.04086 -0.00705 -0.01982 0.02420 0.01994 -0.00222 -933.87820 473.59466 -526.67028 0.14650 0.00000 0.00000 0.00000 - H -0.92954 -0.32221 -0.57121 -0.00130 -0.00057 0.00488 -1459.80385 865.37807 -2936.16737 -0.03649 0.00000 0.00000 0.00000 - H 0.45708 0.87625 -0.54078 -0.01100 -0.01953 0.00995 -407.76810 -472.26477 1255.43034 -0.05972 0.00000 0.00000 0.00000 - H -0.18756 0.25926 1.02999 -0.01403 0.00652 -0.00075 1061.28606 -598.74105 542.24410 -0.02647 0.00000 0.00000 0.00000 - H 0.69182 -0.80730 0.09322 0.00223 -0.00627 -0.01175 1325.26787 -1168.74709 1802.16021 -0.02381 0.00000 0.00000 0.00000 -5 -time= 70.000 (fs) Energy= -8.21087 (Hartree) Temperature= 312.283 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.04731 0.00124 -0.02558 0.02495 -0.00386 0.00540 -644.99534 829.48081 -575.99975 0.15616 0.00000 0.00000 0.00000 - H -0.94292 -0.31110 -0.59868 0.00651 0.00113 0.01117 -1338.46156 1111.36327 -2747.06171 -0.04531 0.00000 0.00000 0.00000 - H 0.44947 0.86457 -0.52365 -0.00496 -0.00915 0.00328 -760.51997 -1167.84150 1713.18081 -0.04164 0.00000 0.00000 0.00000 - H -0.18191 0.25917 1.03468 -0.01576 0.00569 -0.00458 565.69551 -9.42140 468.83494 -0.02792 0.00000 0.00000 0.00000 - H 0.70816 -0.81942 0.10513 -0.01060 0.00622 -0.01515 1633.12094 -1212.80419 1191.61116 -0.04129 0.00000 0.00000 0.00000 -5 -time= 71.000 (fs) Energy= -8.20906 (Hartree) Temperature= 248.017 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.05053 0.01014 -0.03100 0.02025 -0.02694 0.01556 -322.21384 889.90315 -542.09296 0.15598 0.00000 0.00000 0.00000 - H -0.95095 -0.29866 -0.62064 0.01164 0.00209 0.01538 -802.26184 1244.39761 -2195.26431 -0.05221 0.00000 0.00000 0.00000 - H 0.44159 0.84905 -0.50469 0.00382 0.00592 -0.00579 -787.57756 -1551.94793 1895.60598 -0.01865 0.00000 0.00000 0.00000 - H -0.18179 0.26260 1.03726 -0.01642 0.00444 -0.00797 11.73269 343.58314 257.97885 -0.03130 0.00000 0.00000 0.00000 - H 0.72154 -0.82781 0.10976 -0.01917 0.01444 -0.01696 1338.41729 -838.73562 462.50832 -0.05382 0.00000 0.00000 0.00000 -5 -time= 72.000 (fs) Energy= -8.20735 (Hartree) Temperature= 130.345 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.05088 0.01657 -0.03486 0.01336 -0.04421 0.02490 -35.34166 642.88195 -385.62133 0.14856 0.00000 0.00000 0.00000 - H -0.95123 -0.28651 -0.63418 0.01311 0.00210 0.01664 -28.33297 1214.38748 -1354.09054 -0.05561 0.00000 0.00000 0.00000 - H 0.43760 0.83499 -0.48758 0.01264 0.02100 -0.01442 -399.30189 -1406.00169 1711.28876 0.00224 0.00000 0.00000 0.00000 - H -0.18774 0.26685 1.03684 -0.01613 0.00325 -0.00986 -594.98053 425.13602 -41.67204 -0.03490 0.00000 0.00000 0.00000 - H 0.72756 -0.83050 0.10696 -0.02284 0.01774 -0.01702 601.88894 -269.24479 -279.75889 -0.06029 0.00000 0.00000 0.00000 -5 -time= 73.000 (fs) Energy= -8.20771 (Hartree) Temperature= 59.116 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.04916 0.01798 -0.03588 0.00951 -0.04806 0.02886 171.79013 140.63051 -101.59679 0.14094 0.00000 0.00000 0.00000 - H -0.94354 -0.27648 -0.63776 0.01066 0.00116 0.01467 769.30498 1003.11641 -358.81198 -0.05420 0.00000 0.00000 0.00000 - H 0.44133 0.82801 -0.47569 0.01663 0.02823 -0.01823 373.03559 -697.66673 1188.49878 0.01044 0.00000 0.00000 0.00000 - H -0.20017 0.26952 1.03336 -0.01501 0.00240 -0.00967 -1243.23278 266.42126 -347.99182 -0.03708 0.00000 0.00000 0.00000 - H 0.72384 -0.82767 0.09756 -0.02165 0.01614 -0.01537 -371.45267 283.75436 -940.36391 -0.06010 0.00000 0.00000 0.00000 -5 -time= 74.000 (fs) Energy= -8.21055 (Hartree) Temperature= 143.638 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.04601 0.01322 -0.03327 0.01132 -0.03378 0.02519 315.38577 -475.72394 260.49883 0.13702 0.00000 0.00000 0.00000 - H -0.92952 -0.26999 -0.63172 0.00459 -0.00053 0.00960 1401.52552 648.94778 604.19365 -0.04753 0.00000 0.00000 0.00000 - H 0.45431 0.83077 -0.47034 0.01277 0.02290 -0.01492 1297.84443 275.28543 535.52691 0.00013 0.00000 0.00000 0.00000 - H -0.21906 0.26921 1.02750 -0.01313 0.00194 -0.00744 -1888.61350 -30.51611 -586.52676 -0.03734 0.00000 0.00000 0.00000 - H 0.71045 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Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.03499 -0.00864 -0.01846 0.01561 0.02592 0.00703 643.93139 -1196.56249 870.71684 0.12493 0.00000 0.00000 0.00000 - H -0.89557 -0.26788 -0.60220 -0.01201 -0.00397 -0.00542 1666.13916 -44.99409 1628.55751 -0.02625 0.00000 0.00000 0.00000 - H 0.49787 0.85420 -0.47103 -0.00630 -0.00576 0.00135 2328.04734 1306.43276 -112.64289 -0.04695 0.00000 0.00000 0.00000 - H -0.27227 0.26215 1.01315 -0.00719 0.00129 0.00019 -2867.57397 -401.91459 -719.83295 -0.03580 0.00000 0.00000 0.00000 - H 0.66915 -0.80875 0.04425 0.00998 -0.01741 -0.00300 -2113.92401 464.43611 -2037.64323 -0.01593 0.00000 0.00000 0.00000 -5 -time= 77.000 (fs) Energy= -8.21216 (Hartree) Temperature= 478.044 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.02647 -0.01867 -0.00835 0.01174 0.04928 -0.00109 851.59291 -1003.48409 1010.49629 0.11762 0.00000 0.00000 0.00000 - H -0.88337 -0.26938 -0.58746 -0.01629 -0.00411 -0.01079 1220.69318 -150.06097 1474.26287 -0.01918 0.00000 0.00000 0.00000 - H 0.51955 0.86540 -0.47045 -0.01327 -0.01635 0.00738 2167.99024 1120.11257 58.02442 -0.06358 0.00000 0.00000 0.00000 - H -0.30326 0.25965 1.00706 -0.00322 0.00039 0.00341 -3098.40675 -249.13953 -609.12189 -0.03542 0.00000 0.00000 0.00000 - H 0.65422 -0.81177 0.02333 0.02115 -0.02911 0.00114 -1493.52131 -301.56289 -2091.57277 0.00056 0.00000 0.00000 0.00000 -5 -time= 78.000 (fs) Energy= -8.21137 (Hartree) Temperature= 394.472 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.01619 -0.02331 0.00202 0.00738 0.05487 -0.00797 1028.08001 -463.62199 1037.64124 0.12015 0.00000 0.00000 0.00000 - H -0.87791 -0.26952 -0.57771 -0.01433 -0.00266 -0.01197 545.43447 -14.13667 975.04371 -0.01806 0.00000 0.00000 0.00000 - H 0.53601 0.87199 -0.46596 -0.01653 -0.02139 0.01049 1646.44181 658.52601 448.97403 -0.06992 0.00000 0.00000 0.00000 - H -0.33475 0.26074 1.00288 0.00117 -0.00113 0.00506 -3149.73809 108.55282 -417.66428 -0.03471 0.00000 0.00000 0.00000 - H 0.65087 -0.82577 0.00314 0.02236 -0.02962 0.00437 -334.42104 -1399.93440 -2019.26392 0.00254 0.00000 0.00000 0.00000 -5 -time= 79.000 (fs) Energy= -8.21222 (Hartree) Temperature= 394.930 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.00469 -0.02098 0.01171 0.00417 0.04166 -0.01384 1149.93873 233.22543 968.45506 0.13354 0.00000 0.00000 0.00000 - H -0.87864 -0.26627 -0.57423 -0.00692 -0.00015 -0.00922 -73.08344 325.40424 348.19468 -0.02220 0.00000 0.00000 0.00000 - H 0.54526 0.87276 -0.45668 -0.01604 -0.02081 0.01068 924.41516 77.44149 927.68292 -0.06632 0.00000 0.00000 0.00000 - H -0.36496 0.26598 1.00078 0.00570 -0.00311 0.00497 -3021.01364 524.27148 -210.80936 -0.03361 0.00000 0.00000 0.00000 - H 0.65941 -0.84974 -0.01540 0.01310 -0.01757 0.00737 853.63685 -2397.16144 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0.00000 10.00000 - C 0.01996 -0.00067 0.02595 -0.01021 -0.01012 -0.01687 1241.11761 1186.60688 606.94255 0.15594 0.00000 0.00000 0.00000 - H -0.88444 -0.24721 -0.58196 0.01106 0.00442 -0.00004 -217.28047 1149.13438 -569.20737 -0.03607 0.00000 0.00000 0.00000 - H 0.54341 0.85797 -0.42690 -0.00376 -0.00285 0.00232 -374.10795 -967.24962 1617.36286 -0.03458 0.00000 0.00000 0.00000 - H -0.41400 0.28234 0.99981 0.01378 -0.00690 0.00156 -2202.51370 825.35923 -31.57758 -0.03463 0.00000 0.00000 0.00000 - H 0.69070 -0.90396 -0.04369 -0.01092 0.01546 0.01298 1573.04966 -2584.12036 -1231.64790 -0.05067 0.00000 0.00000 0.00000 -5 -time= 82.000 (fs) Energy= -8.20900 (Hartree) Temperature= 391.445 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03150 0.01115 0.02979 -0.02226 -0.03523 -0.01248 1153.70301 1182.06366 384.53284 0.15320 0.00000 0.00000 0.00000 - H -0.88167 -0.23317 -0.58924 0.01617 0.00532 0.00293 277.49987 1404.37436 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(Hartree) Temperature= 156.638 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.04709 0.01738 0.03263 -0.02936 -0.03212 -0.00878 97.21146 -445.53394 -0.65548 0.13600 0.00000 0.00000 0.00000 - H -0.83764 -0.19444 -0.60827 0.00729 0.00201 -0.00115 1935.68761 1070.04020 -564.02574 -0.03402 0.00000 0.00000 0.00000 - H 0.54063 0.85305 -0.39380 0.01388 0.01841 -0.00578 685.51598 1090.91086 -54.69440 -0.00897 0.00000 0.00000 0.00000 - H -0.43989 0.26177 0.98915 0.01458 -0.00473 0.00353 224.28928 -1655.34580 -366.60741 -0.03853 0.00000 0.00000 0.00000 - H 0.66788 -0.91586 -0.03691 -0.00648 0.01633 0.01203 -2158.05029 1098.13853 1116.51140 -0.05448 0.00000 0.00000 0.00000 -5 -time= 86.000 (fs) Energy= -8.21238 (Hartree) Temperature= 322.050 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.04395 0.00779 0.03160 -0.02090 -0.00017 -0.01288 -314.50274 -958.74169 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0.01044 1144.42966 1614.12008 -358.68903 -0.05682 0.00000 0.00000 0.00000 - H -0.42367 0.21376 0.98639 0.00645 0.00102 0.00962 966.84155 -2527.19460 -16.85786 -0.03360 0.00000 0.00000 0.00000 - H 0.61291 -0.88669 -0.00031 0.02003 -0.01939 0.00583 -2719.53283 1384.51636 2009.66939 -0.01101 0.00000 0.00000 0.00000 -5 -time= 88.000 (fs) Energy= -8.21003 (Hartree) Temperature= 336.074 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.02914 -0.01162 0.02460 -0.00902 0.05323 -0.01554 -850.90625 -831.31414 -445.77697 0.11128 0.00000 0.00000 0.00000 - H -0.79003 -0.17327 -0.64356 -0.01572 -0.00379 -0.01259 1037.42556 677.39963 -1751.16480 -0.01399 0.00000 0.00000 0.00000 - H 0.57195 0.89720 -0.40115 -0.00651 -0.02150 0.01490 903.98949 1173.58419 28.45165 -0.07016 0.00000 0.00000 0.00000 - H -0.41235 0.19035 0.98971 0.00224 0.00369 0.01034 1131.81255 -2340.85451 331.55986 -0.03173 0.00000 0.00000 0.00000 - H 0.59389 -0.88088 0.02149 0.02889 -0.03157 0.00286 -1901.31346 581.47976 2179.90518 0.00461 0.00000 0.00000 0.00000 -5 -time= 89.000 (fs) Energy= -8.21047 (Hartree) Temperature= 290.860 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.01917 -0.01387 0.01808 -0.00223 0.05167 -0.01415 -997.22773 -224.82657 -651.42022 0.11714 0.00000 0.00000 0.00000 - H -0.78841 -0.16445 -0.66875 -0.01520 -0.00441 -0.00988 162.58773 882.57213 -2519.17522 -0.01615 0.00000 0.00000 0.00000 - H 0.57678 0.90227 -0.39490 -0.00808 -0.02485 0.01608 482.87344 507.16943 624.90354 -0.07245 0.00000 0.00000 0.00000 - H -0.40092 0.17255 0.99675 -0.00111 0.00553 0.00806 1143.21080 -1780.47201 704.01776 -0.03036 0.00000 0.00000 0.00000 - H 0.58801 -0.88672 0.04341 0.02655 -0.02789 -0.00013 -588.62297 -584.42763 2191.95221 0.00182 0.00000 0.00000 0.00000 -5 -time= 90.000 (fs) Energy= -8.21258 (Hartree) Temperature= 387.207 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00855 -0.00924 0.00961 0.00484 0.03143 -0.01016 -1061.64197 463.29603 -847.37074 0.13434 0.00000 0.00000 0.00000 - H -0.79477 -0.15301 -0.70028 -0.00975 -0.00432 -0.00305 -636.70477 1143.39525 -3152.36367 -0.02319 0.00000 0.00000 0.00000 - H 0.57714 0.89985 -0.38203 -0.00652 -0.02222 0.01419 36.36276 -242.25884 1286.84861 -0.06460 0.00000 0.00000 0.00000 - H -0.39049 0.16214 1.00646 -0.00336 0.00634 0.00289 1043.18174 -1040.84986 970.56868 -0.03015 0.00000 0.00000 0.00000 - H 0.59469 -0.90161 0.06402 0.01479 -0.01122 -0.00390 668.71917 -1488.34380 2061.19070 -0.01640 0.00000 0.00000 0.00000 -5 -time= 91.000 (fs) Energy= -8.21354 (Hartree) Temperature= 525.792 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.00179 0.00048 -0.00042 0.00792 0.00382 -0.00318 -1034.33949 971.87524 -1003.20460 0.15104 0.00000 0.00000 0.00000 - H -0.80586 -0.13990 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747.96800 -0.06295 0.00000 0.00000 0.00000 -5 -time= 94.000 (fs) Energy= -8.20802 (Hartree) Temperature= 267.553 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.02830 0.02670 -0.03069 -0.00066 -0.05198 0.02041 -836.30256 497.24400 -897.62446 0.15168 0.00000 0.00000 0.00000 - H -0.83019 -0.10975 -0.80886 0.01052 -0.00123 0.01871 -395.02697 663.11165 -1622.50958 -0.05359 0.00000 0.00000 0.00000 - H 0.57959 0.84621 -0.29147 0.01851 0.02179 -0.00814 773.62498 -1282.12422 2394.67050 0.00533 0.00000 0.00000 0.00000 - H -0.36779 0.16507 1.02347 -0.00893 0.00417 -0.01544 165.20467 239.27588 -342.66922 -0.03903 0.00000 0.00000 0.00000 - H 0.63746 -0.92309 0.10369 -0.01930 0.02719 -0.01536 271.79731 862.67177 136.37953 -0.06439 0.00000 0.00000 0.00000 -5 -time= 95.000 (fs) Energy= -8.20911 (Hartree) Temperature= 217.463 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.03671 0.02522 -0.03727 0.00504 -0.04395 0.02169 -841.07686 -148.17039 -657.64258 0.14782 0.00000 0.00000 0.00000 - H -0.82897 -0.10802 -0.81435 0.00840 -0.00058 0.01562 122.15488 173.48389 -548.50984 -0.05226 0.00000 0.00000 0.00000 - H 0.59648 0.83978 -0.26988 0.01489 0.02018 -0.00919 1688.88430 -643.57402 2158.74600 0.00026 0.00000 0.00000 0.00000 - H -0.37054 0.16521 1.01399 -0.01090 0.00377 -0.01308 -275.18446 14.62645 -948.22384 -0.03736 0.00000 0.00000 0.00000 - H 0.63066 -0.90533 0.09905 -0.01728 0.02050 -0.01484 -679.36604 1775.42929 -463.81124 -0.05847 0.00000 0.00000 0.00000 -5 -time= 96.000 (fs) Energy= -8.21127 (Hartree) Temperature= 307.946 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.04475 0.01758 -0.04107 0.01598 -0.02136 0.02006 -803.85648 -764.79738 -380.21606 0.14303 0.00000 0.00000 0.00000 - H -0.82341 -0.11089 -0.81027 0.00306 -0.00015 0.00875 555.07609 -287.55884 408.14315 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(fs) Energy= -8.20789 (Hartree) Temperature= 218.857 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.05465 -0.01386 -0.03734 0.02877 0.05318 0.01407 11.44382 -816.01552 350.07842 0.10765 0.00000 0.00000 0.00000 - H -0.80282 -0.12723 -0.77997 -0.01399 0.00152 -0.01526 478.88866 -402.98231 834.50643 -0.02428 0.00000 0.00000 0.00000 - H 0.69326 0.83807 -0.20398 -0.02379 -0.01385 -0.00542 1913.69413 -246.85970 1432.29266 -0.06702 0.00000 0.00000 0.00000 - H -0.43356 0.15831 0.95704 -0.01264 0.00171 0.00804 -2316.95470 124.53629 -1147.32669 -0.02779 0.00000 0.00000 0.00000 - H 0.57165 -0.83412 0.03887 0.02180 -0.04245 -0.00123 -744.29391 498.35799 -1824.41134 0.01145 0.00000 0.00000 0.00000 -5 -time= 100.000 (fs) Energy= -8.20909 (Hartree) Temperature= 173.944 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.05074 -0.01574 -0.03191 0.02786 0.04838 0.01168 391.29100 -187.93621 542.33121 0.11439 0.00000 0.00000 0.00000 - H -0.80232 -0.12644 -0.77781 -0.01096 0.00282 -0.01462 49.67478 79.09742 215.51231 -0.02500 0.00000 0.00000 0.00000 - H 0.70328 0.83285 -0.19101 -0.02459 -0.01341 -0.00566 1001.94524 -521.57559 1297.73647 -0.06570 0.00000 0.00000 0.00000 - H -0.46035 0.16447 0.95085 -0.00905 -0.00057 0.00777 -2679.64950 616.08535 -619.38481 -0.02873 0.00000 0.00000 0.00000 - H 0.57753 -0.84596 0.02134 0.01692 -0.03711 0.00103 588.79552 -1184.21291 -1752.54822 0.00504 0.00000 0.00000 0.00000 -5 -time= 101.000 (fs) Energy= -8.21200 (Hartree) Temperature= 316.373 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.04312 -0.01104 -0.02485 0.02454 0.02678 0.00804 761.39799 469.80902 706.24451 0.13239 0.00000 0.00000 0.00000 - H -0.80469 -0.11969 -0.78172 -0.00318 0.00421 -0.00886 -236.37590 674.78248 -390.37522 -0.03042 0.00000 0.00000 0.00000 - H 0.70373 0.82560 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0.00000 - H 0.61490 -0.90301 -0.00814 -0.01113 0.00147 0.00487 2062.23741 -3150.52117 -1359.88156 -0.03918 0.00000 0.00000 0.00000 -5 -time= 103.000 (fs) Energy= -8.21177 (Hartree) Temperature= 558.667 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.01877 0.00846 -0.00758 -0.00108 -0.02717 0.00086 1336.02864 1030.73498 899.11168 0.15565 0.00000 0.00000 0.00000 - H -0.80318 -0.09158 -0.79654 0.01323 0.00543 0.00546 309.21546 1590.87085 -742.73209 -0.04445 0.00000 0.00000 0.00000 - H 0.68527 0.81092 -0.16433 0.00073 0.01259 -0.00800 -1118.30133 -661.08736 620.63764 -0.01512 0.00000 0.00000 0.00000 - H -0.54282 0.19732 0.95337 0.00781 -0.00820 -0.00522 -2547.97092 1026.06066 198.20116 -0.03943 0.00000 0.00000 0.00000 - H 0.63180 -0.93264 -0.01880 -0.02065 0.01735 0.00687 1690.20472 -2962.38045 -1066.36381 -0.05665 0.00000 0.00000 0.00000 -5 -time= 104.000 (fs) Energy= -8.20935 (Hartree) Temperature= 459.090 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.00485 0.01637 0.00167 -0.01675 -0.04564 -0.00151 1392.81189 791.03587 924.84459 0.15469 0.00000 0.00000 0.00000 - H -0.79297 -0.07428 -0.80106 0.01698 0.00489 0.00925 1021.29022 1730.61483 -451.68696 -0.04774 0.00000 0.00000 0.00000 - H 0.67505 0.80923 -0.16184 0.01202 0.02308 -0.00836 -1021.53045 -168.60710 249.43886 0.00293 0.00000 0.00000 0.00000 - H -0.56385 0.20227 0.95300 0.01233 -0.00909 -0.00789 -2102.40735 495.19007 -36.58190 -0.04340 0.00000 0.00000 0.00000 - H 0.63915 -0.95499 -0.02586 -0.02457 0.02679 0.00849 734.30656 -2235.61781 -705.58781 -0.06647 0.00000 0.00000 0.00000 -5 -time= 105.000 (fs) Energy= -8.20868 (Hartree) Temperature= 327.428 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00758 0.01911 0.01083 -0.02481 -0.05046 -0.00436 1243.09847 273.96543 915.74544 0.15232 0.00000 0.00000 0.00000 - H -0.77520 -0.05785 -0.80105 0.01666 0.00369 0.00957 1776.64376 1642.66327 0.84553 -0.04640 0.00000 0.00000 0.00000 - H 0.66995 0.81562 -0.16349 0.01677 0.02575 -0.00689 -510.20365 638.92547 -164.69164 0.00793 0.00000 0.00000 0.00000 - H -0.57961 0.19946 0.94872 0.01484 -0.00877 -0.00784 -1575.93375 -280.95959 -427.60335 -0.04489 0.00000 0.00000 0.00000 - H 0.63359 -0.96745 -0.02876 -0.02350 0.02977 0.00947 -555.85297 -1245.44292 -290.35031 -0.06896 0.00000 0.00000 0.00000 -5 -time= 106.000 (fs) Energy= -8.21060 (Hartree) Temperature= 312.246 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.01712 0.01543 0.01954 -0.02267 -0.03862 -0.00838 953.15590 -368.00331 871.31195 0.15130 0.00000 0.00000 0.00000 - H -0.75110 -0.04394 -0.79658 0.01250 0.00211 0.00644 2409.76998 1390.99902 446.18365 -0.04036 0.00000 0.00000 0.00000 - H 0.67123 0.83036 -0.16879 0.01303 0.01783 -0.00290 128.36762 1473.59036 -529.95011 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-2988.18911 662.94510 569.61122 -0.05034 0.00000 0.00000 0.00000 -5 -time= 108.000 (fs) Energy= -8.21272 (Hartree) Temperature= 486.027 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.02771 -0.00605 0.03365 -0.00857 0.01868 -0.01597 413.95640 -1218.74083 632.12251 0.13370 0.00000 0.00000 0.00000 - H -0.69394 -0.02417 -0.78321 -0.00316 -0.00083 -0.00706 2904.73694 883.92226 631.12826 -0.02163 0.00000 0.00000 0.00000 - H 0.68295 0.86870 -0.18296 -0.00312 -0.01094 0.00833 615.49984 1883.72695 -688.45155 -0.04953 0.00000 0.00000 0.00000 - H -0.59584 0.14512 0.91691 0.00775 -0.00181 0.00736 -77.03963 -2381.67435 -1205.04519 -0.03414 0.00000 0.00000 0.00000 - H 0.54951 -0.95161 -0.01240 0.00702 -0.00502 0.00731 -3519.68936 1133.54901 915.96439 -0.02839 0.00000 0.00000 0.00000 -5 -time= 109.000 (fs) Energy= -8.20974 (Hartree) Temperature= 386.528 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03044 -0.01722 0.03802 -0.00633 0.04847 -0.01817 272.52613 -1117.55246 436.99624 0.11505 0.00000 0.00000 0.00000 - H -0.66750 -0.01551 -0.78167 -0.01046 -0.00186 -0.01328 2643.95829 866.15881 154.58705 -0.01498 0.00000 0.00000 0.00000 - H 0.68652 0.88238 -0.18704 -0.00746 -0.02103 0.01261 356.58056 1368.55376 -407.28892 -0.06616 0.00000 0.00000 0.00000 - H -0.59385 0.12064 0.90719 0.00245 0.00137 0.01363 199.23038 -2447.63052 -971.50008 -0.02964 0.00000 0.00000 0.00000 - H 0.51672 -0.94251 -0.00093 0.02167 -0.02680 0.00516 -3279.43423 909.61223 1147.12459 -0.00427 0.00000 0.00000 0.00000 -5 -time= 110.000 (fs) Energy= -8.20722 (Hartree) Temperature= 185.887 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03223 -0.02337 0.04010 -0.00612 0.06281 -0.01999 179.44041 -614.67920 208.05824 0.10400 0.00000 0.00000 0.00000 - H -0.64687 -0.00475 -0.78819 -0.01414 -0.00286 -0.01533 2063.31483 1075.77771 -652.73668 -0.01316 0.00000 0.00000 0.00000 - H 0.68575 0.88873 -0.18643 -0.00783 -0.02536 0.01510 -76.56431 634.44544 60.16190 -0.07261 0.00000 0.00000 0.00000 - H -0.59131 0.09985 0.90265 -0.00171 0.00402 0.01697 254.22930 -2079.21707 -453.86418 -0.02652 0.00000 0.00000 0.00000 - H 0.49394 -0.94360 0.01155 0.02965 -0.03840 0.00322 -2278.22522 -108.48366 1247.78588 0.00829 0.00000 0.00000 0.00000 -5 -time= 111.000 (fs) Energy= -8.20815 (Hartree) Temperature= 111.934 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03321 -0.02191 0.03964 -0.00586 0.05239 -0.02110 98.36917 146.31610 -46.55874 0.11029 0.00000 0.00000 0.00000 - H -0.63374 0.00960 -0.80398 -0.01328 -0.00412 -0.01188 1313.00660 1434.34192 -1579.19244 -0.01629 0.00000 0.00000 0.00000 - H 0.68058 0.88758 -0.18012 -0.00444 -0.02358 0.01564 -516.58744 -114.64067 631.79916 -0.06786 0.00000 0.00000 0.00000 - H -0.59015 0.08603 0.90475 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-time= 113.000 (fs) Energy= -8.21159 (Hartree) Temperature= 406.961 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03266 0.00009 0.03060 -0.01555 -0.01101 -0.01552 -75.91702 1317.89660 -585.34325 0.14259 0.00000 0.00000 0.00000 - H -0.62664 0.04526 -0.85489 -0.00342 -0.00656 0.00471 102.47561 1817.29544 -2741.17934 -0.03137 0.00000 0.00000 0.00000 - H 0.66544 0.86805 -0.15062 0.01218 -0.00303 0.01128 -726.75192 -1194.38529 1733.48001 -0.03049 0.00000 0.00000 0.00000 - H -0.59341 0.08074 0.92357 0.00167 0.00597 0.00122 -233.53942 57.70875 1087.39715 -0.03383 0.00000 0.00000 0.00000 - H 0.50021 -1.00846 0.04474 0.00502 0.01465 -0.00176 1116.72071 -2520.09897 952.19430 -0.04690 0.00000 0.00000 0.00000 -5 -time= 114.000 (fs) Energy= -8.21005 (Hartree) Temperature= 417.107 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03019 0.01336 0.02251 -0.02513 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0.00000 - H 0.52458 -1.02184 0.05716 -0.00996 0.03540 -0.00586 264.18442 898.58956 114.06277 -0.06691 0.00000 0.00000 0.00000 -5 -time= 117.000 (fs) Energy= -8.21268 (Hartree) Temperature= 434.695 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00342 0.02210 -0.00816 -0.00794 -0.03085 0.00433 -1239.79336 -366.48810 -1062.67831 0.15874 0.00000 0.00000 0.00000 - H -0.63588 0.06886 -0.92365 0.00487 -0.00276 0.01324 -205.90431 -436.87903 -604.64432 -0.04301 0.00000 0.00000 0.00000 - H 0.71226 0.83751 -0.05182 0.00853 0.00376 0.00158 2533.59669 -252.09266 2750.88385 -0.01812 0.00000 0.00000 0.00000 - H -0.60034 0.09177 0.92847 0.00293 0.00343 -0.01305 -94.84216 -7.38740 -888.23807 -0.04027 0.00000 0.00000 0.00000 - H 0.51993 -1.00006 0.05522 -0.00837 0.02642 -0.00610 -464.90854 2178.18044 -193.81711 -0.05735 0.00000 0.00000 0.00000 -5 -time= 118.000 (fs) Energy= -8.21446 (Hartree) Temperature= 609.827 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.01072 0.01354 -0.01842 0.00956 -0.00460 0.00966 -1414.09960 -856.21606 -1025.52680 0.15331 0.00000 0.00000 0.00000 - H -0.63696 0.05951 -0.92298 0.00123 -0.00035 0.00559 -107.88440 -935.01718 66.35853 -0.03714 0.00000 0.00000 0.00000 - H 0.74038 0.83321 -0.02334 -0.00632 -0.00784 -0.00150 2811.89964 -429.29945 2848.01501 -0.04100 0.00000 0.00000 0.00000 - H -0.60126 0.08976 0.91335 -0.00149 0.00301 -0.00818 -92.21788 -200.66280 -1511.47842 -0.03516 0.00000 0.00000 0.00000 - H 0.50975 -0.96889 0.05047 -0.00289 0.00983 -0.00553 -1018.55924 3116.76469 -475.06139 -0.04002 0.00000 0.00000 0.00000 -5 -time= 119.000 (fs) Energy= -8.21321 (Hartree) Temperature= 638.279 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.02440 0.00319 -0.02764 0.02254 0.02314 0.01516 -1367.47057 -1035.18017 -922.55182 0.13732 0.00000 0.00000 0.00000 - H -0.63737 0.04838 -0.91894 -0.00369 0.00211 -0.00427 -41.04913 -1112.80558 404.42611 -0.03039 0.00000 0.00000 0.00000 - H 0.76545 0.82346 0.00503 -0.01824 -0.01511 -0.00539 2507.30782 -975.54649 2836.81384 -0.05990 0.00000 0.00000 0.00000 - H -0.60285 0.08763 0.89484 -0.00666 0.00263 -0.00129 -159.27179 -212.88813 -1851.63988 -0.03007 0.00000 0.00000 0.00000 - H 0.49820 -0.93449 0.04362 0.00617 -0.01270 -0.00410 -1154.59951 3440.36729 -684.68676 -0.01697 0.00000 0.00000 0.00000 -5 -time= 120.000 (fs) Energy= -8.20979 (Hartree) Temperature= 463.566 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.03569 -0.00537 -0.03513 0.02905 0.04508 0.01927 -1129.80492 -856.04702 -748.12455 0.11795 0.00000 0.00000 0.00000 - H -0.63817 0.03912 -0.91589 -0.00782 0.00423 -0.01311 -79.61402 -926.17529 305.15192 -0.02542 0.00000 0.00000 0.00000 - H 0.78298 0.80709 0.03185 -0.02517 -0.01690 -0.00922 1752.81461 -1636.73265 2682.00241 -0.07058 0.00000 0.00000 0.00000 - H -0.60629 0.08763 0.87679 -0.01128 0.00202 0.00555 -343.69385 -0.50342 -1804.53019 -0.02611 0.00000 0.00000 0.00000 - H 0.49113 -0.90551 0.03586 0.01539 -0.03436 -0.00230 -707.43152 2897.97307 -775.94285 0.00417 0.00000 0.00000 0.00000 -5 -time= 121.000 (fs) Energy= -8.20761 (Hartree) Temperature= 230.126 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.04347 -0.00900 -0.04026 0.03154 0.05113 0.02094 -777.41773 -362.19455 -513.56459 0.10830 0.00000 0.00000 0.00000 - H -0.64051 0.03501 -0.91776 -0.00877 0.00563 -0.01714 -234.02452 -411.03817 -186.98347 -0.02459 0.00000 0.00000 0.00000 - H 0.79042 0.78547 0.05566 -0.02668 -0.01368 -0.01227 744.51631 -2161.96116 2381.14605 -0.07138 0.00000 0.00000 0.00000 - H -0.61297 0.09169 0.86301 -0.01390 0.00083 0.00985 -668.46679 405.68788 -1378.15703 -0.02385 0.00000 0.00000 0.00000 - H 0.49394 -0.89038 0.02850 0.01799 -0.04384 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10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.04681 0.00215 -0.04252 0.02601 0.00937 0.01682 40.54785 831.66524 20.17309 0.12922 0.00000 0.00000 0.00000 - H -0.64825 0.04795 -0.94010 0.00085 0.00580 -0.00660 -380.06432 995.32819 -1382.09822 -0.03677 0.00000 0.00000 0.00000 - H 0.77619 0.73841 0.08968 -0.01273 0.00546 -0.01405 -1126.11821 -2303.43881 1446.17363 -0.04283 0.00000 0.00000 0.00000 - H -0.63843 0.11270 0.85537 -0.01011 -0.00348 0.00558 -1463.68248 1221.89117 -48.92798 -0.02726 0.00000 0.00000 0.00000 - H 0.53049 -0.90825 0.01752 -0.00388 -0.01713 -0.00154 2217.93226 -1575.66096 -484.67062 -0.02236 0.00000 0.00000 0.00000 -5 -time= 124.000 (fs) Energy= -8.21048 (Hartree) Temperature= 343.696 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.04273 0.01294 -0.03997 0.01254 -0.02015 0.01238 407.44119 1078.68644 255.06932 0.14004 0.00000 0.00000 0.00000 - H -0.64905 0.06284 -0.95553 0.00756 0.00498 0.00278 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0.00084 -0.00731 -0.00735 -1768.97141 927.12242 470.43283 -0.03979 0.00000 0.00000 0.00000 - H 0.56965 -0.95217 0.01000 -0.02492 0.01522 -0.00150 1630.70416 -2180.81326 -354.63763 -0.05768 0.00000 0.00000 0.00000 -5 -time= 126.000 (fs) Energy= -8.20710 (Hartree) Temperature= 180.894 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.02986 0.02723 -0.02999 -0.01362 -0.05290 0.00511 654.52002 482.64051 560.98151 0.14675 0.00000 0.00000 0.00000 - H -0.63329 0.09562 -0.97510 0.01427 0.00273 0.01424 1111.82101 1591.93359 -678.76407 -0.05387 0.00000 0.00000 0.00000 - H 0.74458 0.71424 0.10413 0.02182 0.03509 -0.00668 -425.34679 333.65969 81.35671 0.01564 0.00000 0.00000 0.00000 - H -0.69006 0.13738 0.86595 0.00553 -0.00781 -0.01161 -1690.91679 282.19367 197.98004 -0.04441 0.00000 0.00000 0.00000 - H 0.57405 -0.96934 0.00661 -0.02785 0.02282 -0.00089 440.23457 -1716.63424 -339.05483 -0.06411 0.00000 0.00000 0.00000 -5 -time= 127.000 (fs) Energy= -8.20891 (Hartree) Temperature= 169.182 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.02467 0.02554 -0.02359 -0.01074 -0.04613 0.00451 518.46018 -169.26400 640.33157 0.15286 0.00000 0.00000 0.00000 - H -0.61596 0.10855 -0.97431 0.01291 0.00169 0.01383 1733.21241 1293.69602 78.89896 -0.05039 0.00000 0.00000 0.00000 - H 0.75025 0.73053 0.10223 0.01566 0.02706 -0.00535 567.53367 1628.59007 -190.55947 0.00669 0.00000 0.00000 0.00000 - H -0.70506 0.13203 0.86278 0.00831 -0.00722 -0.01281 -1499.67779 -535.01246 -316.86006 -0.04562 0.00000 0.00000 0.00000 - H 0.56393 -0.97959 0.00335 -0.02603 0.02452 -0.00009 -1011.73961 -1025.57350 -326.19078 -0.06354 0.00000 0.00000 0.00000 -5 -time= 128.000 (fs) Energy= -8.21239 (Hartree) Temperature= 321.443 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.02104 0.01747 -0.01656 0.00017 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0.09223 -0.01064 -0.00549 -0.00286 1287.50981 2738.22633 -588.45888 -0.04140 0.00000 0.00000 0.00000 - H -0.72533 0.09927 0.83982 0.00636 -0.00331 -0.00581 -824.91572 -1940.37513 -1391.51814 -0.03944 0.00000 0.00000 0.00000 - H 0.50565 -0.97837 -0.00162 -0.00905 0.00786 0.00148 -3423.59532 385.82890 -208.49832 -0.04114 0.00000 0.00000 0.00000 -5 -time= 130.000 (fs) Energy= -8.21388 (Hartree) Temperature= 583.638 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.01378 -0.00855 -0.00053 0.01560 0.02859 0.00411 408.93767 -1359.91807 836.38803 0.14043 0.00000 0.00000 0.00000 - H -0.53873 0.13014 -0.93878 -0.00368 0.00094 -0.00655 2824.24616 574.05865 1444.75630 -0.02381 0.00000 0.00000 0.00000 - H 0.78353 0.80655 0.08540 -0.01853 -0.01837 -0.00032 812.19958 2349.49075 -682.82826 -0.06195 0.00000 0.00000 0.00000 - H -0.72996 0.07705 0.82351 0.00195 -0.00054 0.00097 -463.20923 -2221.54958 -1630.68322 -0.03442 0.00000 0.00000 0.00000 - H 0.46745 -0.97183 -0.00251 0.00467 -0.01062 0.00183 -3820.81249 654.39036 -88.85217 -0.02024 0.00000 0.00000 0.00000 -5 -time= 131.000 (fs) Energy= -8.21107 (Hartree) Temperature= 484.549 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.00786 -0.01967 0.00843 0.01522 0.05214 0.00058 591.46772 -1112.11431 896.10172 0.12232 0.00000 0.00000 0.00000 - H -0.51112 0.13764 -0.92713 -0.00875 0.00090 -0.01289 2760.97495 749.97415 1164.80307 -0.01850 0.00000 0.00000 0.00000 - H 0.78371 0.82230 0.07883 -0.02064 -0.02588 0.00289 18.07206 1574.89656 -656.28328 -0.07390 0.00000 0.00000 0.00000 - H -0.73245 0.05587 0.80810 -0.00329 0.00221 0.00778 -249.28258 -2118.54741 -1540.77431 -0.02942 0.00000 0.00000 0.00000 - H 0.43272 -0.96922 -0.00207 0.01743 -0.02933 0.00164 -3472.85565 261.25100 43.63200 -0.00050 0.00000 0.00000 0.00000 -5 -time= 132.000 (fs) Energy= -8.20927 (Hartree) Temperature= 331.357 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00007 -0.02499 0.01762 0.01213 0.05962 -0.00530 793.37872 -532.60433 919.65373 0.11282 0.00000 0.00000 0.00000 - H -0.48643 0.14922 -0.92162 -0.01111 -0.00004 -0.01450 2469.52844 1157.85605 551.55676 -0.01779 0.00000 0.00000 0.00000 - H 0.77512 0.82895 0.07390 -0.01733 -0.02750 0.00636 -858.88863 664.57001 -493.05939 -0.07534 0.00000 0.00000 0.00000 - H -0.73517 0.03940 0.79674 -0.00718 0.00443 0.01229 -271.81335 -1646.23148 -1136.82032 -0.02559 0.00000 0.00000 0.00000 - H 0.40796 -0.97741 -0.00062 0.02347 -0.03646 0.00112 -2475.43974 -818.95707 145.50222 0.00590 0.00000 0.00000 0.00000 -5 -time= 133.000 (fs) Energy= -8.21013 (Hartree) Temperature= 305.023 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00974 -0.02282 0.02639 0.00615 0.04455 -0.01248 966.91809 217.73460 876.53823 0.11776 0.00000 0.00000 0.00000 - H -0.46597 0.16581 -0.92345 -0.01060 -0.00216 -0.01085 2046.11936 1659.27867 -183.43105 -0.02109 0.00000 0.00000 0.00000 - H 0.75923 0.82709 0.07189 -0.00876 -0.02262 0.00974 -1588.30668 -185.87928 -201.10732 -0.06501 0.00000 0.00000 0.00000 - H -0.74019 0.03016 0.79121 -0.00769 0.00576 0.01272 -501.84386 -924.83197 -552.50615 -0.02482 0.00000 0.00000 0.00000 - H 0.39600 -0.99851 0.00118 0.02086 -0.02548 0.00082 -1196.49228 -2110.33974 179.83940 -0.00684 0.00000 0.00000 0.00000 -5 -time= 134.000 (fs) Energy= -8.21130 (Hartree) Temperature= 406.253 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.02049 -0.01410 0.03384 -0.00622 0.01329 -0.01900 1074.87078 871.57839 744.92917 0.12898 0.00000 0.00000 0.00000 - H -0.44990 0.18603 -0.93142 -0.00813 -0.00498 -0.00375 1607.05085 2022.14907 -797.22242 -0.02689 0.00000 0.00000 0.00000 - H 0.73987 0.81879 0.07388 0.00482 -0.01087 0.01272 -1936.75155 -830.36789 198.76084 -0.04329 0.00000 0.00000 0.00000 - H -0.74816 0.02843 0.79115 -0.00423 0.00617 0.00902 -797.53905 -172.26143 -6.00301 -0.02840 0.00000 0.00000 0.00000 - H 0.39513 -1.02747 0.00259 0.01369 -0.00355 0.00099 -86.48233 -2895.44088 140.57480 -0.03041 0.00000 0.00000 0.00000 -5 -time= 135.000 (fs) Energy= -8.20995 (Hartree) Temperature= 437.208 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03098 -0.00223 0.03908 -0.02497 -0.02156 -0.02367 1048.98939 1187.23842 524.51352 0.13544 0.00000 0.00000 0.00000 - H -0.43783 0.20640 -0.94266 -0.00489 -0.00755 0.00400 1207.30066 2037.29724 -1123.71130 -0.03334 0.00000 0.00000 0.00000 - H 0.72288 0.80773 0.08072 0.02128 0.00567 0.01507 -1698.94659 -1105.61851 683.52187 -0.01490 0.00000 0.00000 0.00000 - H -0.75821 0.03235 0.79411 0.00173 0.00594 0.00308 -1005.15173 391.70587 296.14564 -0.03519 0.00000 0.00000 0.00000 - H 0.40101 -1.05557 0.00307 0.00674 0.01754 0.00148 587.75522 -2810.04936 47.85587 -0.05202 0.00000 0.00000 0.00000 -5 -time= 136.000 (fs) Energy= -8.20705 (Hartree) Temperature= 286.155 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03903 0.00838 0.04143 -0.04233 -0.04738 -0.02613 805.36165 1060.68254 234.33995 0.13678 0.00000 0.00000 0.00000 - H -0.42955 0.22268 -0.95385 -0.00178 -0.00907 0.01014 827.22801 1627.82099 -1119.04234 -0.03848 0.00000 0.00000 0.00000 - H 0.71497 0.79909 0.09305 0.03424 0.01966 0.01646 -790.80558 -864.33393 1233.62209 0.00856 0.00000 0.00000 0.00000 - H -0.76881 0.03882 0.79667 0.00772 0.00535 -0.00257 -1059.45289 646.63266 255.79069 -0.04182 0.00000 0.00000 0.00000 - H 0.40881 -1.07541 0.00235 0.00199 0.03142 0.00201 780.14785 -1984.48227 -71.26299 -0.06504 0.00000 0.00000 0.00000 -5 -time= 137.000 (fs) Energy= -8.20622 (Hartree) Temperature= 102.397 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.04230 0.01392 0.04045 -0.04742 -0.05366 -0.02591 327.21848 553.89529 -98.03622 0.14113 0.00000 0.00000 0.00000 - H -0.42517 0.23139 -0.96229 0.00064 -0.00913 0.01337 438.04332 870.51390 -843.48371 -0.04073 0.00000 0.00000 0.00000 - H 0.72090 0.79702 0.11125 0.03534 0.02137 0.01613 593.08775 -207.09284 1820.21632 0.01350 0.00000 0.00000 0.00000 - H -0.77862 0.04481 0.79573 0.01174 0.00452 -0.00614 -980.88423 599.06643 -94.23863 -0.04515 0.00000 0.00000 0.00000 - H 0.41458 -1.08289 0.00039 -0.00048 0.03682 0.00243 576.30275 -748.16723 -195.76825 -0.06876 0.00000 0.00000 0.00000 -5 -time= 138.000 (fs) Energy= -8.20879 (Hartree) Temperature= 119.334 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.03957 0.01268 0.03605 -0.03711 -0.03928 -0.02207 -273.12457 -123.41583 -439.50454 0.15066 0.00000 0.00000 0.00000 - H -0.42451 0.23105 -0.96647 0.00197 -0.00770 0.01305 66.68037 -33.78732 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-8.21218 (Hartree) Temperature= 573.848 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00781 -0.01360 0.00808 0.01134 0.04030 0.00521 -1232.26813 -925.95643 -1078.70601 0.13673 0.00000 0.00000 0.00000 - H -0.43464 0.19593 -0.96068 -0.00132 0.00263 -0.00716 -427.10507 -1367.84560 283.33507 -0.02308 0.00000 0.00000 0.00000 - H 0.81372 0.79198 0.22368 -0.02228 -0.02615 -0.00478 2005.91513 -1157.07588 3013.73252 -0.07251 0.00000 0.00000 0.00000 - H -0.79526 0.05076 0.74440 0.00067 0.00052 0.00448 -37.51719 94.56380 -1722.04882 -0.03001 0.00000 0.00000 0.00000 - H 0.40591 -1.00031 -0.01478 0.01161 -0.01727 0.00229 -280.95287 3013.86826 -388.89091 -0.01114 0.00000 0.00000 0.00000 -5 -time= 142.000 (fs) Energy= -8.21012 (Hartree) Temperature= 443.258 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.00359 -0.01869 -0.00247 0.01918 0.05441 0.01295 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Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.02309 0.01757 -0.02760 -0.00109 -0.03147 0.00237 -79.00929 1381.93311 -360.39261 0.13761 0.00000 0.00000 0.00000 - H -0.44684 0.21862 -1.02340 0.00813 0.00402 0.00408 216.88292 1683.45631 -2116.69120 -0.04475 0.00000 0.00000 0.00000 - H 0.76681 0.63944 0.31814 0.01355 0.02529 -0.00423 -2062.54536 -3014.41015 1003.12661 -0.00650 0.00000 0.00000 0.00000 - H -0.81030 0.09760 0.72937 -0.00198 -0.00712 -0.00064 -660.60711 1124.00117 806.47496 -0.03482 0.00000 0.00000 0.00000 - H 0.48993 -0.98663 -0.00925 -0.01851 0.00923 -0.00149 2243.40821 -1111.36863 446.63522 -0.05153 0.00000 0.00000 0.00000 -5 -time= 147.000 (fs) Energy= -8.20715 (Hartree) Temperature= 265.295 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.02329 0.02854 -0.03056 -0.01584 -0.05019 -0.00311 -20.22338 1097.25269 -295.92313 0.13777 0.00000 0.00000 0.00000 - H 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0.00000 0.00000 - H -0.82389 0.10250 0.74249 0.00504 -0.00739 -0.01135 -662.84605 -129.56834 483.70507 -0.04478 0.00000 0.00000 0.00000 - H 0.50500 -0.99759 -0.00218 -0.02612 0.02117 -0.00408 113.00511 -285.46169 279.35954 -0.06186 0.00000 0.00000 0.00000 -5 -time= 149.000 (fs) Energy= -8.20825 (Hartree) Temperature= 109.430 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.02879 0.03214 -0.03711 -0.00568 -0.04033 0.00648 -387.40066 -161.36792 -342.63109 0.15102 0.00000 0.00000 0.00000 - H -0.41366 0.26125 -1.06041 0.00917 0.00068 0.01490 1513.13814 1064.12385 -549.29378 -0.05143 0.00000 0.00000 0.00000 - H 0.76462 0.62525 0.34551 0.01463 0.02688 -0.00322 1168.49774 951.59139 978.79061 0.00147 0.00000 0.00000 0.00000 - H -0.82957 0.09294 0.74150 0.00567 -0.00601 -0.01315 -567.75023 -956.23886 -99.31826 -0.04464 0.00000 0.00000 0.00000 - H 0.49174 -0.99466 -0.00164 -0.02367 0.01864 -0.00486 -1326.07394 293.58070 54.37506 -0.05641 0.00000 0.00000 0.00000 -5 -time= 150.000 (fs) Energy= -8.21116 (Hartree) Temperature= 267.025 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.03396 0.02466 -0.04006 0.01086 -0.01901 0.01700 -516.80733 -748.08204 -295.26091 0.15591 0.00000 0.00000 0.00000 - H -0.39509 0.26804 -1.05837 0.00564 0.00104 0.01029 1857.43793 678.81224 203.56249 -0.04474 0.00000 0.00000 0.00000 - H 0.78243 0.64381 0.35390 -0.00318 0.01140 -0.00987 1781.91760 1856.22371 839.63582 -0.02490 0.00000 0.00000 0.00000 - H -0.83352 0.07623 0.73423 0.00390 -0.00378 -0.01208 -395.47914 -1670.67236 -727.52848 -0.04164 0.00000 0.00000 0.00000 - H 0.46576 -0.98673 -0.00329 -0.01711 0.01021 -0.00517 -2598.40932 792.43603 -165.84151 -0.04463 0.00000 0.00000 0.00000 -5 -time= 151.000 (fs) Energy= -8.21230 (Hartree) Temperature= 394.113 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.03845 0.01372 -0.04126 0.02331 0.00573 0.02491 -448.83867 -1093.91661 -119.51942 0.15027 0.00000 0.00000 0.00000 - H -0.37352 0.27268 -1.05023 0.00118 0.00203 0.00302 2157.17176 463.94974 814.27536 -0.03685 0.00000 0.00000 0.00000 - H 0.79891 0.66532 0.35848 -0.01739 -0.00264 -0.01428 1647.44228 2151.51297 457.56260 -0.04914 0.00000 0.00000 0.00000 - H -0.83534 0.05500 0.72204 -0.00014 -0.00098 -0.00847 -181.49246 -2122.54213 -1218.48771 -0.03706 0.00000 0.00000 0.00000 - H 0.43157 -0.97644 -0.00646 -0.00686 -0.00419 -0.00502 -3418.69504 1029.01721 -316.37107 -0.02721 0.00000 0.00000 0.00000 -5 -time= 152.000 (fs) Energy= -8.21128 (Hartree) Temperature= 393.847 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.04043 0.00242 -0.03954 0.02935 0.02950 0.02799 -198.66154 -1129.90722 172.06859 0.13600 0.00000 0.00000 0.00000 - H -0.34983 0.27773 -1.03873 -0.00324 0.00314 -0.00464 2368.13942 504.64723 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0.00191 -78.68763 -1973.13678 -1371.00364 -0.02671 0.00000 0.00000 0.00000 - H 0.36430 -0.97027 -0.01390 0.01397 -0.03420 -0.00441 -3123.54502 -145.83287 -368.14756 0.00526 0.00000 0.00000 0.00000 -5 -time= 154.000 (fs) Energy= -8.21046 (Hartree) Temperature= 287.627 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.03325 -0.00934 -0.02553 0.02916 0.04381 0.01873 558.78583 -327.34699 874.55502 0.11976 0.00000 0.00000 0.00000 - H -0.30155 0.29913 -1.01807 -0.00876 0.00224 -0.01097 2383.81010 1322.57971 908.06794 -0.02604 0.00000 0.00000 0.00000 - H 0.79652 0.70873 0.34232 -0.02266 -0.02007 -0.00826 -1119.50459 892.36003 -982.59736 -0.07284 0.00000 0.00000 0.00000 - H -0.84001 -0.00110 0.68349 -0.01403 0.00669 0.00495 -353.09034 -1407.36942 -1036.21428 -0.02345 0.00000 0.00000 0.00000 - H 0.34265 -0.98521 -0.01735 0.01637 -0.03257 -0.00434 -2165.58123 -1494.54182 -344.31086 0.00257 0.00000 0.00000 0.00000 -5 -time= 155.000 (fs) Energy= -8.21261 (Hartree) Temperature= 414.722 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.02375 -0.00680 -0.01401 0.02149 0.02504 0.00784 949.85435 254.00076 1152.38999 0.12770 0.00000 0.00000 0.00000 - H -0.27933 0.31744 -1.01239 -0.00940 -0.00063 -0.00767 2222.25059 1832.00407 567.31183 -0.02876 0.00000 0.00000 0.00000 - H 0.77687 0.71177 0.33042 -0.01222 -0.01558 -0.00076 -1965.34728 303.91417 -1189.60342 -0.05916 0.00000 0.00000 0.00000 - H -0.84775 -0.00789 0.67755 -0.01279 0.00783 0.00458 -774.10819 -678.44193 -593.30592 -0.02427 0.00000 0.00000 0.00000 - H 0.33175 -1.01220 -0.02093 0.01293 -0.01659 -0.00393 -1089.85159 -2698.72884 -358.66817 -0.01550 0.00000 0.00000 0.00000 -5 -time= 156.000 (fs) Energy= -8.21330 (Hartree) Temperature= 580.743 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.01108 -0.00012 -0.00097 0.00443 -0.00353 -0.00551 1267.02730 667.76385 1304.45354 0.13638 0.00000 0.00000 0.00000 - H -0.25945 0.33855 -1.00931 -0.00902 -0.00441 -0.00189 1987.81912 2110.48283 308.71807 -0.03340 0.00000 0.00000 0.00000 - H 0.75348 0.71024 0.31934 0.00417 -0.00483 0.00883 -2338.74557 -153.17501 -1108.05189 -0.03413 0.00000 0.00000 0.00000 - H -0.85950 -0.00772 0.67507 -0.00733 0.00817 0.00129 -1175.38298 16.49283 -248.87296 -0.02993 0.00000 0.00000 0.00000 - H 0.32950 -1.04426 -0.02526 0.00772 0.00464 -0.00271 -225.18945 -3205.80260 -432.80772 -0.03891 0.00000 0.00000 0.00000 -5 -time= 157.000 (fs) Energy= -8.21087 (Hartree) Temperature= 584.623 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00294 0.00738 0.01196 -0.01907 -0.03192 -0.01896 1402.27053 750.00169 1292.14476 0.13830 0.00000 0.00000 0.00000 - H -0.24284 0.35845 -1.00705 -0.00799 -0.00795 0.00402 1661.25629 1989.77971 225.93973 -0.03811 0.00000 0.00000 0.00000 - H 0.73332 0.70729 0.31271 0.02299 0.00969 0.01874 -2016.42227 -294.33300 -663.09673 -0.00428 0.00000 0.00000 0.00000 - H -0.87369 -0.00257 0.67332 0.00035 0.00792 -0.00297 -1419.20466 515.22557 -174.88419 -0.03819 0.00000 0.00000 0.00000 - H 0.33222 -1.07306 -0.03082 0.00370 0.02235 -0.00082 272.06940 -2880.83030 -555.88728 -0.05772 0.00000 0.00000 0.00000 -5 -time= 158.000 (fs) Energy= -8.20755 (Hartree) Temperature= 385.220 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.01552 0.01196 0.02299 -0.03818 -0.04940 -0.02864 1257.43210 457.97770 1103.42668 0.13742 0.00000 0.00000 0.00000 - H -0.23082 0.37282 -1.00391 -0.00656 -0.01030 0.00831 1202.08775 1437.56934 313.37615 -0.04084 0.00000 0.00000 0.00000 - H 0.72381 0.70751 0.31420 0.03543 0.01986 0.02517 -950.31040 21.83891 148.79276 0.01603 0.00000 0.00000 0.00000 - H -0.88837 0.00487 0.66900 0.00763 0.00717 -0.00617 -1467.61567 744.20231 -431.35209 -0.04506 0.00000 0.00000 0.00000 - H 0.33610 -1.09248 -0.03789 0.00160 0.03274 0.00128 388.39288 -1941.51555 -706.78638 -0.06755 0.00000 0.00000 0.00000 -5 -time= 159.000 (fs) Energy= -8.20708 (Hartree) Temperature= 187.474 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.02393 0.01082 0.03069 -0.04190 -0.04716 -0.03074 841.55457 -113.17732 770.44173 0.14230 0.00000 0.00000 0.00000 - H -0.22460 0.37845 -0.99883 -0.00488 -0.01090 0.01007 621.96052 563.17155 508.53021 -0.04040 0.00000 0.00000 0.00000 - H 0.72918 0.71383 0.32593 0.03296 0.01700 0.02455 536.41297 631.97232 1173.56544 0.01393 0.00000 0.00000 0.00000 - H -0.90186 0.01217 0.65951 0.01251 0.00597 -0.00714 -1349.20974 729.55334 -949.17205 -0.04771 0.00000 0.00000 0.00000 - H 0.33820 -1.09945 -0.04646 0.00121 0.03513 0.00317 209.75337 -697.35090 -857.79408 -0.06812 0.00000 0.00000 0.00000 -5 -time= 160.000 (fs) Energy= -8.20954 (Hartree) Temperature= 195.405 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.02701 0.00339 0.03445 -0.03114 -0.02681 -0.02547 307.47311 -743.71853 375.75991 0.15140 0.00000 0.00000 0.00000 - H -0.22438 0.37436 -0.99146 -0.00313 -0.00960 0.00892 21.87000 -409.26717 737.35464 -0.03688 0.00000 0.00000 0.00000 - H 0.74717 0.72416 0.34708 0.01773 0.00265 0.01749 1799.20704 1032.81084 2115.19547 -0.00829 0.00000 0.00000 0.00000 - H -0.91280 0.01804 0.64384 0.01404 0.00438 -0.00558 -1093.57483 587.33894 -1567.20488 -0.04586 0.00000 0.00000 0.00000 - H 0.33729 -1.09349 -0.05615 0.00239 0.02950 0.00455 -90.75477 596.31498 -968.38890 -0.06038 0.00000 0.00000 0.00000 -5 -time= 161.000 (fs) Energy= -8.21176 (Hartree) Temperature= 342.569 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.02551 -0.00850 0.03462 -0.01562 0.00196 -0.01636 -150.33068 -1188.34937 17.21004 0.15451 0.00000 0.00000 0.00000 - H 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0.00000 0.00000 0.00000 - H -0.92350 0.02752 0.59920 0.00751 0.00059 0.00354 -339.98755 479.55767 -2369.87258 -0.03538 0.00000 0.00000 0.00000 - H 0.33176 -1.05258 -0.07542 0.00970 -0.00453 0.00487 -251.57514 2377.54575 -930.59273 -0.02458 0.00000 0.00000 0.00000 -5 -time= 163.000 (fs) Energy= -8.20958 (Hartree) Temperature= 349.926 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.01606 -0.03157 0.02855 0.00604 0.05401 0.00204 -518.80653 -1014.58310 -368.21234 0.13044 0.00000 0.00000 0.00000 - H -0.24476 0.32944 -0.96427 0.00099 0.00227 -0.00821 -833.68370 -1620.81945 814.69170 -0.02047 0.00000 0.00000 0.00000 - H 0.80494 0.72265 0.43150 -0.02245 -0.02933 -0.00726 1319.96576 -1026.01896 2789.58734 -0.07560 0.00000 0.00000 0.00000 - H -0.92402 0.03408 0.57622 0.00123 -0.00140 0.00930 -51.94950 656.49659 -2297.82967 -0.02968 0.00000 0.00000 0.00000 - H 0.33320 -1.02956 -0.08335 0.01415 -0.02547 0.00403 144.26092 2302.34039 -792.88818 -0.00469 0.00000 0.00000 0.00000 -5 -time= 164.000 (fs) Energy= -8.20834 (Hartree) Temperature= 211.871 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.01128 -0.03564 0.02476 0.01174 0.06155 0.00678 -478.47320 -407.37044 -379.44130 0.11907 0.00000 0.00000 0.00000 - H -0.25245 0.31818 -0.96035 0.00225 0.00602 -0.01351 -769.26567 -1125.64919 391.97978 -0.01730 0.00000 0.00000 0.00000 - H 0.80724 0.70178 0.45563 -0.02456 -0.02772 -0.01107 230.45815 -2086.87509 2413.18054 -0.08096 0.00000 0.00000 0.00000 - H -0.92378 0.04379 0.55763 -0.00466 -0.00343 0.01404 24.47654 970.90360 -1858.98822 -0.02471 0.00000 0.00000 0.00000 - H 0.34177 -1.01524 -0.08949 0.01522 -0.03639 0.00368 856.40715 1431.64471 -613.26742 0.00390 0.00000 0.00000 0.00000 -5 -time= 165.000 (fs) Energy= -8.20975 (Hartree) Temperature= 192.362 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00778 -0.03196 0.02165 0.01444 0.04880 0.00563 -349.71052 368.09374 -311.38079 0.11967 0.00000 0.00000 0.00000 - H -0.25823 0.31510 -0.96268 0.00401 0.00793 -0.01486 -577.94258 -308.51485 -232.25647 -0.01746 0.00000 0.00000 0.00000 - H 0.79826 0.67247 0.47472 -0.02079 -0.02050 -0.01163 -898.35066 -2930.68560 1908.93032 -0.07532 0.00000 0.00000 0.00000 - H -0.92502 0.05702 0.54636 -0.00792 -0.00553 0.01629 -124.69177 1322.87675 -1127.01829 -0.02181 0.00000 0.00000 0.00000 - H 0.35863 -1.01363 -0.09340 0.01026 -0.03065 0.00453 1685.98282 160.55484 -391.52874 -0.00508 0.00000 0.00000 0.00000 -5 -time= 166.000 (fs) Energy= -8.21226 (Hartree) Temperature= 335.579 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00606 -0.02129 0.01933 0.01073 0.02138 -0.00155 -171.92539 1067.37574 -231.97936 0.12820 0.00000 0.00000 0.00000 - H -0.26085 0.32089 -0.97175 0.00634 0.00774 -0.01139 -262.26006 578.78639 -907.39958 -0.02201 0.00000 0.00000 0.00000 - H 0.78022 0.63805 0.48865 -0.01065 -0.00802 -0.00815 -1803.70235 -3442.86760 1393.06682 -0.05743 0.00000 0.00000 0.00000 - H -0.92899 0.07250 0.54367 -0.00713 -0.00765 0.01516 -396.74180 1547.94512 -268.65256 -0.02287 0.00000 0.00000 0.00000 - H 0.38172 -1.02215 -0.09452 0.00074 -0.01342 0.00592 2308.98557 -851.34003 -112.19830 -0.02590 0.00000 0.00000 0.00000 -5 -time= 167.000 (fs) Energy= -8.21274 (Hartree) Temperature= 475.508 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00592 -0.00657 0.01713 -0.00205 -0.00977 -0.01292 -14.06817 1472.13104 -219.91582 0.13462 0.00000 0.00000 0.00000 - H -0.25922 0.33364 -0.98625 0.00877 0.00609 -0.00437 162.85357 1275.81131 -1449.78963 -0.03022 0.00000 0.00000 0.00000 - H 0.75808 0.60283 0.49876 0.00528 0.00837 -0.00036 -2214.76268 -3521.65097 1010.51795 -0.02904 0.00000 0.00000 0.00000 - H -0.93534 0.08738 0.54864 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169.000 (fs) Energy= -8.20823 (Hartree) Temperature= 297.142 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00449 0.01964 0.00768 -0.02906 -0.04694 -0.02801 -159.22241 1136.42533 -606.19214 0.13717 0.00000 0.00000 0.00000 - H -0.24231 0.36615 -1.02078 0.01117 0.00229 0.00983 1058.45324 1622.52019 -1722.92084 -0.04522 0.00000 0.00000 0.00000 - H 0.72971 0.55149 0.52018 0.03028 0.03169 0.01415 -920.64616 -2075.74850 1214.82928 0.01632 0.00000 0.00000 0.00000 - H -0.94930 0.10156 0.56898 0.00843 -0.01074 -0.00066 -666.21018 345.59503 1061.24471 -0.04255 0.00000 0.00000 0.00000 - H 0.43795 -1.04554 -0.08195 -0.02080 0.02375 0.00469 1121.67539 -237.03626 599.02084 -0.06572 0.00000 0.00000 0.00000 -5 -time= 170.000 (fs) Energy= -8.20879 (Hartree) Temperature= 236.662 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.00048 0.02536 -0.00190 -0.02360 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0.54336 0.55609 0.00711 0.01673 -0.00258 1268.21098 73.03745 1915.25726 -0.01416 0.00000 0.00000 0.00000 - H -0.95551 0.08167 0.58008 0.01107 -0.00749 -0.00824 -152.19129 -1434.57289 316.53491 -0.04495 0.00000 0.00000 0.00000 - H 0.42265 -1.02685 -0.07099 -0.01835 0.01679 -0.00019 -1409.14515 1306.46200 501.77791 -0.05204 0.00000 0.00000 0.00000 -5 -time= 172.000 (fs) Energy= -8.21230 (Hartree) Temperature= 484.634 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.01887 0.02089 -0.02786 0.00820 -0.00744 0.01737 -1006.54020 -438.28127 -1347.33364 0.15725 0.00000 0.00000 0.00000 - H -0.19272 0.39784 -1.05140 0.00492 0.00213 0.00880 1910.68642 777.50069 -535.23815 -0.04037 0.00000 0.00000 0.00000 - H 0.76067 0.54917 0.57304 -0.00900 0.00544 -0.01419 1476.43984 580.64999 1695.27361 -0.03909 0.00000 0.00000 0.00000 - H -0.95300 0.06048 0.57825 0.00778 -0.00439 -0.00900 250.90574 -2119.35101 -182.17776 -0.04200 0.00000 0.00000 0.00000 - H 0.39810 -1.00868 -0.06699 -0.01182 0.00418 -0.00287 -2454.63856 1817.14288 399.51856 -0.03578 0.00000 0.00000 0.00000 -5 -time= 173.000 (fs) Energy= -8.21149 (Hartree) Temperature= 490.702 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.02858 0.01463 -0.03990 0.01947 0.01330 0.03135 -971.16287 -626.03696 -1203.40753 0.14792 0.00000 0.00000 0.00000 - H -0.17119 0.40510 -1.05171 0.00145 0.00331 0.00340 2153.56644 726.08250 -30.58347 -0.03640 0.00000 0.00000 0.00000 - H 0.77101 0.55609 0.58372 -0.01986 -0.00299 -0.02162 1034.04513 692.29476 1067.86060 -0.05802 0.00000 0.00000 0.00000 - H -0.94665 0.03556 0.57271 0.00174 -0.00071 -0.00771 634.89123 -2491.62398 -554.19965 -0.03750 0.00000 0.00000 0.00000 - H 0.36775 -0.99002 -0.06370 -0.00266 -0.01294 -0.00532 -3035.88156 1866.80646 329.23502 -0.01601 0.00000 0.00000 0.00000 -5 -time= 174.000 (fs) Energy= -8.20956 (Hartree) Temperature= 359.557 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.03624 0.00918 -0.04844 0.02636 0.03005 0.03855 -766.19593 -544.55416 -854.32800 0.13329 0.00000 0.00000 0.00000 - H -0.14771 0.41426 -1.04816 -0.00194 0.00417 -0.00203 2347.94904 915.82763 355.15276 -0.03376 0.00000 0.00000 0.00000 - H 0.77281 0.56181 0.58594 -0.02473 -0.00814 -0.02415 179.72011 571.93954 222.12557 -0.06893 0.00000 0.00000 0.00000 - H -0.93821 0.01057 0.56556 -0.00599 0.00307 -0.00494 843.87424 -2499.63483 -715.20144 -0.03178 0.00000 0.00000 0.00000 - H 0.33731 -0.97745 -0.06084 0.00647 -0.02914 -0.00732 -3043.71773 1256.48454 285.72851 0.00118 0.00000 0.00000 0.00000 -5 -time= 175.000 (fs) Energy= -8.20864 (Hartree) Temperature= 211.103 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.04075 0.00693 -0.05224 0.03082 0.03525 0.03861 -450.94851 -224.86276 -379.95564 0.12300 0.00000 0.00000 0.00000 - H -0.12313 0.42743 -1.04247 -0.00494 0.00395 -0.00566 2457.20003 1316.70118 569.06921 -0.03291 0.00000 0.00000 0.00000 - H 0.76448 0.56548 0.57941 -0.02406 -0.01011 -0.02207 -832.87032 366.65331 -652.81567 -0.07125 0.00000 0.00000 0.00000 - H -0.93068 -0.01097 0.55911 -0.01340 0.00641 -0.00199 753.61827 -2153.36959 -644.58087 -0.02574 0.00000 0.00000 0.00000 - H 0.31210 -0.97728 -0.05845 0.01174 -0.03548 -0.00879 -2520.61026 17.45651 239.49655 0.00690 0.00000 0.00000 0.00000 -5 -time= 176.000 (fs) Energy= -8.20984 (Hartree) Temperature= 187.631 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.04141 0.00909 -0.05097 0.03185 0.02456 0.03213 -66.09037 215.28835 127.37804 0.12254 0.00000 0.00000 0.00000 - H -0.09844 0.44548 -1.03609 -0.00751 0.00216 -0.00644 2469.78653 1805.37301 637.22026 -0.03391 0.00000 0.00000 0.00000 - H 0.74687 0.56711 0.56549 -0.01780 -0.00859 -0.01539 -1761.20941 163.22456 -1392.52534 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-840.22166 -2499.23837 -4.41216 -0.02379 0.00000 0.00000 0.00000 -5 -time= 178.000 (fs) Energy= -8.21117 (Hartree) Temperature= 399.280 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.03086 0.02211 -0.03622 0.00858 -0.02363 0.00371 707.55212 715.29436 895.88290 0.13127 0.00000 0.00000 0.00000 - H -0.05303 0.48982 -1.02324 -0.01126 -0.00480 -0.00120 2160.42699 2252.60671 647.11851 -0.04047 0.00000 0.00000 0.00000 - H 0.69954 0.56708 0.52925 0.01139 0.00655 0.01129 -2376.56664 -12.62597 -1791.50973 -0.01688 0.00000 0.00000 0.00000 - H -0.93821 -0.03662 0.55459 -0.01239 0.01152 -0.00494 -854.34233 -189.24057 47.66120 -0.02881 0.00000 0.00000 0.00000 - H 0.28482 -1.04475 -0.05944 0.00383 0.01026 -0.00869 -201.19907 -2812.85222 -248.22634 -0.04511 0.00000 0.00000 0.00000 -5 -time= 179.000 (fs) Energy= -8.20876 (Hartree) Temperature= 358.528 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.02191 0.02731 -0.02604 -0.01146 -0.04398 -0.01194 894.29246 520.57031 1017.45012 0.13114 0.00000 0.00000 0.00000 - H -0.03547 0.50903 -1.01631 -0.01214 -0.00819 0.00220 1755.93048 1920.23996 692.89223 -0.04360 0.00000 0.00000 0.00000 - H 0.68288 0.56922 0.51793 0.02721 0.01607 0.02544 -1666.06207 213.83272 -1131.24537 0.00991 0.00000 0.00000 0.00000 - H -0.95135 -0.03381 0.55368 -0.00471 0.01176 -0.00871 -1314.37202 281.75170 -90.75282 -0.03726 0.00000 0.00000 0.00000 - H 0.28620 -1.06879 -0.06515 0.00120 0.02429 -0.00683 137.40970 -2404.04509 -571.16863 -0.06019 0.00000 0.00000 0.00000 -5 -time= 180.000 (fs) Energy= -8.20740 (Hartree) Temperature= 233.102 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.01358 0.02765 -0.01674 -0.02308 -0.05058 -0.01948 833.58655 34.03552 930.54138 0.13474 0.00000 0.00000 0.00000 - H -0.02402 0.52115 -1.00869 -0.01207 -0.01038 0.00457 1144.26963 1212.68154 762.17361 -0.04427 0.00000 0.00000 0.00000 - H 0.67947 0.57623 0.51876 0.03218 0.01838 0.03083 -340.91834 700.67389 82.14747 0.01988 0.00000 0.00000 0.00000 - H -0.96696 -0.02824 0.54810 0.00292 0.01129 -0.01127 -1560.23492 556.69338 -558.63949 -0.04392 0.00000 0.00000 0.00000 - H 0.28802 -1.08392 -0.07461 0.00011 0.03129 -0.00454 182.22670 -1512.70913 -946.31854 -0.06643 0.00000 0.00000 0.00000 -5 -time= 181.000 (fs) Energy= -8.20910 (Hartree) Temperature= 212.986 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.00776 0.02164 -0.00966 -0.02044 -0.04005 -0.01553 582.16167 -601.43774 708.00544 0.14583 0.00000 0.00000 0.00000 - H -0.02009 0.52391 -1.00025 -0.01097 -0.01088 0.00534 393.64215 275.38055 844.10750 -0.04192 0.00000 0.00000 0.00000 - H 0.69034 0.58802 0.53333 0.02250 0.00997 0.02422 1086.77446 1179.02840 1457.13287 0.00650 0.00000 0.00000 0.00000 - H -0.98269 -0.02138 0.53553 0.00855 0.01002 -0.01169 -1572.92739 686.13103 -1256.60512 -0.04657 0.00000 0.00000 0.00000 - H 0.28833 -1.08790 -0.08774 0.00042 0.03097 -0.00225 31.09473 -398.69825 -1312.97545 -0.06383 0.00000 0.00000 0.00000 -5 -time= 182.000 (fs) Energy= -8.21193 (Hartree) Temperature= 347.585 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.00474 0.00988 -0.00480 -0.00981 -0.01754 -0.00504 301.21064 -1175.78335 485.67780 0.15670 0.00000 0.00000 0.00000 - H -0.02352 0.51721 -0.99077 -0.00892 -0.00958 0.00433 -343.21818 -669.22230 947.93189 -0.03743 0.00000 0.00000 0.00000 - H 0.71031 0.60063 0.55823 0.00539 -0.00397 0.01091 1997.53603 1260.81293 2490.41152 -0.02032 0.00000 0.00000 0.00000 - H -0.99618 -0.01367 0.51562 0.01125 0.00797 -0.00981 -1349.10254 770.52313 -1990.82688 -0.04558 0.00000 0.00000 0.00000 - H 0.28688 -1.08073 -0.10357 0.00209 0.02319 -0.00033 -145.24933 716.87948 -1582.63452 -0.05337 0.00000 0.00000 0.00000 -5 -time= 183.000 (fs) Energy= -8.21317 (Hartree) Temperature= 487.782 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.00350 -0.00520 -0.00108 0.00022 0.00944 0.00560 124.18806 -1508.20493 371.86613 0.15790 0.00000 0.00000 0.00000 - H -0.03271 0.50320 -0.98009 -0.00612 -0.00665 0.00166 -918.82174 -1401.16065 1067.87193 -0.03221 0.00000 0.00000 0.00000 - H 0.73157 0.60868 0.58757 -0.01007 -0.01623 -0.00205 2126.27236 804.90873 2933.87228 -0.04667 0.00000 0.00000 0.00000 - H -1.00549 -0.00465 0.48995 0.01086 0.00527 -0.00600 -931.62884 902.31120 -2567.37479 -0.04253 0.00000 0.00000 0.00000 - H 0.28509 -1.06475 -0.12049 0.00515 0.00823 0.00083 -178.84765 1598.05319 -1692.24765 -0.03649 0.00000 0.00000 0.00000 -5 -time= 184.000 (fs) Energy= -8.21218 (Hartree) Temperature= 499.288 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.00269 -0.02026 0.00289 0.00609 0.03535 0.01335 81.77680 -1505.85403 397.42633 0.14809 0.00000 0.00000 0.00000 - H -0.04535 0.48554 -0.96857 -0.00285 -0.00264 -0.00216 -1263.88521 -1765.83026 1151.72285 -0.02734 0.00000 0.00000 0.00000 - H 0.74744 0.60836 0.61592 -0.01996 -0.02357 -0.01131 1587.05263 -31.31669 2834.76177 -0.06562 0.00000 0.00000 0.00000 - H -1.00990 0.00660 0.46134 0.00769 0.00212 -0.00083 -440.62869 1124.50747 -2860.60350 -0.03849 0.00000 0.00000 0.00000 - H 0.28540 -1.04509 -0.13698 0.00903 -0.01125 0.00098 30.93404 1965.82135 -1649.44566 -0.01664 0.00000 0.00000 0.00000 -5 -time= 185.000 (fs) Energy= -8.21030 (Hartree) Temperature= 385.999 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.00133 -0.03184 0.00827 0.00893 0.05330 0.01685 135.37479 -1157.74788 538.01427 0.13425 0.00000 0.00000 0.00000 - H -0.05911 0.46861 -0.95727 0.00061 0.00159 -0.00610 -1375.87580 -1693.96309 1130.42722 -0.02331 0.00000 0.00000 0.00000 - H 0.75377 0.59847 0.63955 -0.02401 -0.02571 -0.01624 632.87038 -989.81667 2363.15228 -0.07580 0.00000 0.00000 0.00000 - H -1.01024 0.02090 0.43318 0.00260 -0.00124 0.00485 -33.77331 1430.87472 -2816.31315 -0.03373 0.00000 0.00000 0.00000 - H 0.29044 -1.02896 -0.15215 0.01185 -0.02796 0.00066 504.07518 1613.58838 -1516.19069 -0.00140 0.00000 0.00000 0.00000 -5 -time= 186.000 (fs) Energy= -8.20970 (Hartree) Temperature= 274.773 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00107 -0.03721 0.01571 0.01036 0.05518 0.01416 240.09402 -537.62551 743.82028 0.12599 0.00000 0.00000 0.00000 - H -0.07189 0.45645 -0.94761 0.00406 0.00500 -0.00873 -1278.17587 -1215.74923 966.25195 -0.02068 0.00000 0.00000 0.00000 - H 0.74896 0.57991 0.65654 -0.02253 -0.02295 -0.01676 -481.04939 -1855.50404 1699.60399 -0.07673 0.00000 0.00000 0.00000 - H -1.00861 0.03860 0.40876 -0.00282 -0.00456 0.00994 162.23737 1769.90848 -2441.72168 -0.02873 0.00000 0.00000 0.00000 - H 0.30199 -1.02259 -0.16562 0.01090 -0.03269 0.00138 1155.38304 637.23874 -1347.80555 0.00015 0.00000 0.00000 0.00000 -5 -time= 187.000 (fs) Energy= -8.21080 (Hartree) Temperature= 290.161 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00477 -0.03542 0.02513 0.00906 0.03933 0.00346 369.97127 179.75932 942.21737 0.12655 0.00000 0.00000 0.00000 - H -0.08180 0.45165 -0.94085 0.00736 0.00679 -0.00884 -990.87701 -480.06265 676.24655 -0.02060 0.00000 0.00000 0.00000 - H 0.73393 0.55495 0.66669 -0.01523 -0.01528 -0.01222 -1502.73425 -2495.89089 1014.64989 -0.06690 0.00000 0.00000 0.00000 - H -1.00751 0.05895 0.39064 -0.00654 -0.00769 0.01344 110.78707 2034.57519 -1812.29944 -0.02515 0.00000 0.00000 0.00000 - H 0.31978 -1.02741 -0.17702 0.00534 -0.02310 0.00413 1779.20199 -482.70583 -1140.15718 -0.01390 0.00000 0.00000 0.00000 -5 -time= 188.000 (fs) Energy= -8.21146 (Hartree) Temperature= 390.247 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00972 -0.02773 0.03549 0.00095 0.01294 -0.01491 495.02361 768.49865 1036.03813 0.12976 0.00000 0.00000 0.00000 - H -0.08721 0.45445 -0.93764 0.01029 0.00680 -0.00607 -540.97484 279.86108 320.81068 -0.02399 0.00000 0.00000 0.00000 - H 0.71229 0.52673 0.67162 -0.00178 -0.00288 -0.00188 -2164.86267 -2822.26113 492.88222 -0.04500 0.00000 0.00000 0.00000 - H -1.00874 0.07977 0.37993 -0.00696 -0.01048 0.01476 -123.41707 2081.73005 -1070.93550 -0.02520 0.00000 0.00000 0.00000 - H 0.34108 -1.03936 -0.18559 -0.00253 -0.00628 0.00804 2129.93259 -1194.36946 -856.92395 -0.03558 0.00000 0.00000 0.00000 -5 -time= 189.000 (fs) Energy= -8.20973 (Hartree) Temperature= 402.441 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.01516 -0.01716 0.04472 -0.01478 -0.01402 -0.03706 544.13924 1057.48373 922.91494 0.12886 0.00000 0.00000 0.00000 - H -0.08710 0.46294 -0.93793 0.01256 0.00563 -0.00134 10.90119 849.35423 -29.18327 -0.02997 0.00000 0.00000 0.00000 - H 0.69022 0.49944 0.67511 0.01566 0.01201 0.01292 -2207.09922 -2729.38863 349.51804 -0.01484 0.00000 0.00000 0.00000 - H -1.01294 0.09777 0.37598 -0.00388 -0.01273 0.01401 -420.37966 1800.33368 -395.46864 -0.02931 0.00000 0.00000 0.00000 - H 0.36159 -1.05205 -0.19071 -0.00966 0.00920 0.01141 2050.90330 -1269.08521 -511.94777 -0.05475 0.00000 0.00000 0.00000 -5 -time= 190.000 (fs) Energy= -8.20695 (Hartree) Temperature= 252.196 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.01937 -0.00721 0.05008 -0.03016 -0.03220 -0.05406 420.86259 994.38215 535.52502 0.12660 0.00000 0.00000 0.00000 - H -0.08142 0.47414 -0.94122 0.01384 0.00413 0.00370 567.76982 1120.51573 -328.61613 -0.03565 0.00000 0.00000 0.00000 - H 0.67524 0.47800 0.68263 0.02931 0.02322 0.02529 -1497.36909 -2144.00973 751.69980 0.00981 0.00000 0.00000 0.00000 - H -1.01967 0.10945 0.37658 0.00125 -0.01412 0.01186 -672.56760 1167.70346 60.61752 -0.03505 0.00000 0.00000 0.00000 - H 0.37673 -1.06027 -0.19255 -0.01436 0.01903 0.01318 1514.09827 -822.02643 -183.94403 -0.06571 0.00000 0.00000 0.00000 -5 -time= 191.000 (fs) Energy= -8.20667 (Hartree) Temperature= 106.275 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.02031 -0.00069 0.04909 -0.03358 -0.03491 -0.05501 93.82356 652.62509 -98.74006 0.13212 0.00000 0.00000 0.00000 - H -0.07094 0.48529 -0.94678 0.01388 0.00303 0.00741 1047.74966 1114.62780 -556.87176 -0.03824 0.00000 0.00000 0.00000 - H 0.67269 0.46589 0.69849 0.02940 0.02396 0.02542 -255.64949 -1210.23920 1585.97176 0.01263 0.00000 0.00000 0.00000 - H -1.02780 0.11208 0.37892 0.00637 -0.01437 0.00906 -812.48787 263.43401 233.97925 -0.03931 0.00000 0.00000 0.00000 - H 0.38279 -1.06121 -0.19201 -0.01620 0.02230 0.01307 606.01039 -94.14402 54.34507 -0.06720 0.00000 0.00000 0.00000 -5 -time= 192.000 (fs) Energy= -8.20942 (Hartree) Temperature= 175.098 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.01699 0.00137 0.04091 -0.02337 -0.02345 -0.03850 -332.11988 205.60124 -817.88324 0.14530 0.00000 0.00000 0.00000 - H -0.05649 0.49490 -0.95362 0.01267 0.00262 0.00894 1445.29966 960.94388 -683.42062 -0.03722 0.00000 0.00000 0.00000 - H 0.68174 0.46256 0.72195 0.01588 0.01500 0.01215 905.71230 -333.53977 2346.22324 -0.00724 0.00000 0.00000 0.00000 - H -1.03564 0.10461 0.38081 0.00993 -0.01334 0.00617 -784.77202 -746.63512 188.63509 -0.04081 0.00000 0.00000 0.00000 - H 0.37802 -1.05420 -0.18994 -0.01518 0.01917 0.01120 -477.53202 700.75981 206.51294 -0.06004 0.00000 0.00000 0.00000 -5 -time= 193.000 (fs) Energy= -8.21213 (Hartree) Temperature= 398.539 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.01013 -0.00018 0.02692 -0.00871 -0.00529 -0.01420 -685.30570 -154.55701 -1398.63753 0.15526 0.00000 0.00000 0.00000 - H -0.03836 0.50317 -0.96026 0.01041 0.00288 0.00825 1812.87560 826.88234 -664.57411 -0.03430 0.00000 0.00000 0.00000 - H 0.69606 0.46398 0.74719 -0.00146 0.00354 -0.00543 1431.75836 141.90794 2523.41127 -0.03488 0.00000 0.00000 0.00000 - H -1.04116 0.08795 0.38152 0.01113 -0.01104 0.00355 -552.10965 -1666.53402 71.26333 -0.04034 0.00000 0.00000 0.00000 - H 0.36321 -1.04039 -0.18658 -0.01131 0.00994 0.00779 -1480.65812 1381.11499 336.47042 -0.04573 0.00000 0.00000 0.00000 -5 -time= 194.000 (fs) Energy= -8.21278 (Hartree) Temperature= 558.084 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C 0.00147 -0.00324 0.00997 0.00276 0.01376 0.00859 -865.99451 -306.09902 -1694.88914 0.15480 0.00000 0.00000 0.00000 - H -0.01656 0.51156 -0.96522 0.00743 0.00351 0.00591 2180.17647 838.93836 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302.03344 -2678.74073 53.01148 -0.03697 0.00000 0.00000 0.00000 - H 0.31681 -1.00733 -0.17555 0.00215 -0.01976 -0.00132 -2458.05369 1565.76917 620.64773 -0.00799 0.00000 0.00000 0.00000 -5 -time= 196.000 (fs) Energy= -8.21098 (Hartree) Temperature= 451.117 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 - C -0.01517 -0.00428 -0.02114 0.01528 0.03642 0.03423 -782.57450 106.37067 -1427.14663 0.13717 0.00000 0.00000 0.00000 - H 0.03638 0.53645 -0.96690 0.00054 0.00374 0.00000 2775.45882 1439.76375 62.05248 -0.03151 0.00000 0.00000 0.00000 - H 0.70704 0.46205 0.77672 -0.02378 -0.01180 -0.02804 -573.78028 -344.29740 -112.79859 -0.07458 0.00000 0.00000 0.00000 - H -1.03314 0.01120 0.38413 0.00041 0.00092 -0.00118 650.01262 -2656.09083 199.09997 -0.03375 0.00000 0.00000 0.00000 - H 0.29385 -0.99945 -0.16847 0.00761 -0.02921 -0.00496 -2295.09848 787.78350 707.96188 0.00267 0.00000 0.00000 0.00000 -5 -time= 197.000 (fs) Energy= 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0.00000 0.00000 1 + H 0.88998 -0.62931 0.00000 0.00264 -0.00187 0.00000 -2098.88373 -159.40205 933.81462 -0.03316 0.00000 0.00000 0.00000 1 +5 +time= 1.000 (fs) Energy= -8.21426 (Hartree) Temperature= 301.687 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00428 -0.00188 0.00329 -0.01298 0.02069 -0.01706 427.58932 -188.11655 328.97915 0.13478 0.00000 0.00000 0.00000 1 + H -0.89178 -0.61462 -0.02751 -0.00489 -0.00458 0.00269 -180.03076 1468.79536 -2751.08829 -0.02716 0.00000 0.00000 0.00000 1 + H -0.02453 0.64493 -0.91978 0.00460 -0.00915 0.01564 -2453.26633 1561.69134 -2980.26039 -0.05547 0.00000 0.00000 0.00000 1 + H -0.00424 0.62346 0.89879 -0.00053 0.00161 0.00058 -423.98365 -585.11564 880.43573 -0.03430 0.00000 0.00000 0.00000 1 + H 0.86964 -0.63137 0.00934 0.01379 -0.00853 -0.00187 -2033.95206 -205.49948 933.81462 -0.01785 0.00000 0.00000 0.00000 1 +5 +time= 2.000 (fs) Energy= -8.21187 (Hartree) Temperature= 377.783 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01676 -0.00608 0.01228 -0.02376 0.03265 -0.02692 1248.13851 -419.71438 899.18602 0.13642 0.00000 0.00000 0.00000 1 + H -0.88724 -0.60537 -0.04729 -0.00491 -0.00573 0.00519 453.74671 925.82447 -1977.77824 -0.02441 0.00000 0.00000 0.00000 1 + H -0.03806 0.65287 -0.93548 0.00919 -0.01541 0.02691 -1352.43387 793.92349 -1569.46983 -0.06773 0.00000 0.00000 0.00000 1 + H -0.00000 0.61523 0.91428 -0.00092 0.00090 -0.00177 423.96132 -823.31562 1549.89347 -0.03585 0.00000 0.00000 0.00000 1 + H 0.86483 -0.64080 0.02417 0.02038 -0.01237 -0.00337 -480.68621 -943.02542 1482.77943 -0.00843 0.00000 0.00000 0.00000 1 +5 +time= 3.000 (fs) Energy= -8.21043 (Hartree) Temperature= 214.995 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02660 -0.00652 0.01818 -0.02810 0.03292 -0.03038 984.16503 -44.26233 589.46443 0.14150 0.00000 0.00000 0.00000 1 + H -0.88678 -0.59653 -0.06650 -0.00274 -0.00549 0.00757 46.36857 883.88885 -1920.72981 -0.02457 0.00000 0.00000 0.00000 1 + H -0.04871 0.65562 -0.93991 0.01303 -0.01692 0.03099 -1065.36389 275.11559 -443.44391 -0.07025 0.00000 0.00000 0.00000 1 + H 0.00213 0.60984 0.92692 -0.00108 0.00009 -0.00377 213.15767 -538.86065 1263.81086 -0.03683 0.00000 0.00000 0.00000 1 + H 0.86841 -0.65392 0.03535 0.01882 -0.01053 -0.00445 357.32719 -1311.93697 1118.02123 -0.00984 0.00000 0.00000 0.00000 1 +5 +time= 4.000 (fs) Energy= -8.21055 (Hartree) Temperature= 137.874 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03294 -0.00265 0.02023 -0.02553 0.02262 -0.02812 634.34089 387.39901 205.52572 0.14912 0.00000 0.00000 0.00000 1 + H -0.89000 -0.58744 -0.08456 0.00066 -0.00452 0.00974 -321.74280 908.69533 -1806.22551 -0.02653 0.00000 0.00000 0.00000 1 + H -0.05528 0.65299 -0.93167 0.01567 -0.01405 0.02836 -657.19847 -262.75769 824.22767 -0.06448 0.00000 0.00000 0.00000 1 + H 0.00140 0.60744 0.93512 -0.00100 -0.00055 -0.00494 -73.03012 -239.68890 820.10602 -0.03697 0.00000 0.00000 0.00000 1 + H 0.87892 -0.66927 0.04176 0.01017 -0.00345 -0.00512 1050.76479 -1535.57933 641.15037 -0.02115 0.00000 0.00000 0.00000 1 +5 +time= 5.000 (fs) Energy= -8.21131 (Hartree) Temperature= 160.242 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03581 0.00467 0.01849 -0.01929 0.00549 -0.01994 287.19770 731.39894 -174.40851 0.15403 0.00000 0.00000 0.00000 1 + H -0.89530 -0.57808 -0.10046 0.00405 -0.00348 0.01143 -530.68847 936.31754 -1590.20562 -0.02943 0.00000 0.00000 0.00000 1 + H -0.05656 0.64594 -0.91209 0.01684 -0.00678 0.01884 -127.45561 -704.68083 1957.70448 -0.05091 0.00000 0.00000 0.00000 1 + H -0.00224 0.60727 0.93827 -0.00071 -0.00084 -0.00504 -363.76808 -16.96120 314.22237 -0.03686 0.00000 0.00000 0.00000 1 + H 0.89202 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Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03397 0.02128 0.00764 -0.00720 -0.03381 0.01259 -189.80370 780.11351 -611.14910 0.14026 0.00000 0.00000 0.00000 1 + H -0.90424 -0.56196 -0.12045 0.00723 -0.00232 0.01190 -360.18691 719.12656 -754.94086 -0.03598 0.00000 0.00000 0.00000 1 + H -0.03991 0.62971 -0.85859 0.01474 0.01887 -0.01768 1165.04456 -712.42531 2679.84281 -0.00520 0.00000 0.00000 0.00000 1 + H -0.01580 0.60791 0.93211 0.00037 -0.00016 -0.00236 -755.63059 -5.67070 -465.98897 -0.03789 0.00000 0.00000 0.00000 1 + H 0.90688 -0.69890 0.03224 -0.01516 0.01730 -0.00452 422.71682 -451.15757 -724.20682 -0.06118 0.00000 0.00000 0.00000 1 +5 +time= 8.000 (fs) Energy= -8.20984 (Hartree) Temperature= 125.107 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03088 0.02551 0.00237 -0.00477 -0.04504 0.02575 -308.68876 422.49169 -527.34976 0.12802 0.00000 0.00000 0.00000 1 + H -0.90517 -0.55808 -0.12182 0.00630 -0.00224 0.01021 -92.94170 388.24054 -136.81503 -0.03788 0.00000 0.00000 0.00000 1 + H -0.02188 0.62969 -0.84015 0.01270 0.02903 -0.03250 1803.20914 -1.17935 1844.30192 0.01198 0.00000 0.00000 0.00000 1 + H -0.02407 0.60560 0.92661 0.00108 0.00070 -0.00012 -826.81141 -230.79007 -549.60971 -0.03800 0.00000 0.00000 0.00000 1 + H 0.90275 -0.69707 0.02309 -0.01532 0.01740 -0.00336 -412.49385 182.99676 -914.77970 -0.06412 0.00000 0.00000 0.00000 1 +5 +time= 9.000 (fs) Energy= -8.21131 (Hartree) Temperature= 112.092 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02706 0.02432 -0.00012 -0.00568 -0.04047 0.02421 -382.75921 -118.94805 -248.20896 0.12347 0.00000 0.00000 0.00000 1 + H -0.90353 -0.55884 -0.11642 0.00369 -0.00248 0.00731 163.34914 -75.98990 539.20021 -0.03736 0.00000 0.00000 0.00000 1 + H 0.00189 0.64044 -0.83596 0.01059 0.02790 -0.03182 2376.67681 1074.68166 418.77659 0.00927 0.00000 0.00000 0.00000 1 + H -0.03235 0.60009 0.92279 0.00185 0.00163 0.00208 -828.46595 -550.87870 -382.55470 -0.03679 0.00000 0.00000 0.00000 1 + H 0.89054 -0.69021 0.01401 -0.01049 0.01325 -0.00179 -1221.31200 685.97218 -907.90302 -0.05860 0.00000 0.00000 0.00000 1 +5 +time= 10.000 (fs) Energy= -8.21400 (Hartree) Temperature= 233.714 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02252 0.01759 0.00066 -0.00875 -0.02001 0.00922 -453.89057 -672.22066 77.24327 0.12666 0.00000 0.00000 0.00000 1 + H -0.90055 -0.56466 -0.10517 -0.00016 -0.00299 0.00364 298.57075 -582.40781 1125.88329 -0.03419 0.00000 0.00000 0.00000 1 + H 0.03044 0.66110 -0.84518 0.00744 0.01531 -0.01635 2854.79581 2066.22461 -922.42836 -0.01293 0.00000 0.00000 0.00000 1 + H -0.04020 0.59154 0.92224 0.00267 0.00229 0.00355 -785.13000 -855.38761 -54.84940 -0.03478 0.00000 0.00000 0.00000 1 + H 0.87268 -0.68065 0.00629 -0.00119 0.00533 -0.00008 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0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00993 -0.00331 0.00571 -0.01392 0.02931 -0.01958 -702.71049 -1061.35859 238.31916 0.13134 0.00000 0.00000 0.00000 1 + H -0.89909 -0.58705 -0.07605 -0.00726 -0.00346 -0.00372 -79.97526 -1236.07536 1453.85095 -0.02599 0.00000 0.00000 0.00000 1 + H 0.09404 0.71102 -0.87520 -0.00303 -0.01463 0.01785 3200.28855 2440.56815 -1423.53003 -0.06232 0.00000 0.00000 0.00000 1 + H -0.05385 0.57175 0.92958 0.00415 0.00159 0.00271 -645.06397 -962.94951 463.08095 -0.03307 0.00000 0.00000 0.00000 1 + H 0.83860 -0.66453 -0.00545 0.02006 -0.01279 0.00267 -1495.12801 665.43008 -548.72000 -0.00996 0.00000 0.00000 0.00000 1 +5 +time= 13.000 (fs) Energy= -8.21150 (Hartree) Temperature= 275.053 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00113 -0.01109 0.00603 -0.01060 0.04025 -0.02374 -879.66481 -778.28996 32.68810 0.13447 0.00000 0.00000 0.00000 1 + H -0.90465 -0.59950 -0.06457 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0.00000 0.00000 1 + H -0.06391 0.56057 0.93753 0.00458 -0.00117 -0.00098 -446.26211 -394.80353 322.18638 -0.03318 0.00000 0.00000 0.00000 1 + H 0.83594 -0.66500 -0.01645 0.01562 -0.01149 0.00461 361.85248 -246.99093 -557.28559 -0.00933 0.00000 0.00000 0.00000 1 +5 +time= 15.000 (fs) Energy= -8.21156 (Hartree) Temperature= 227.398 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02021 -0.01196 -0.00218 0.00949 0.02603 -0.01577 -1099.16082 212.27418 -560.50527 0.15154 0.00000 0.00000 0.00000 1 + H -0.92917 -0.61690 -0.05793 -0.00170 0.00333 -0.00923 -1396.11220 -692.02647 26.12866 -0.03019 0.00000 0.00000 0.00000 1 + H 0.16488 0.74250 -0.86293 -0.01540 -0.02290 0.02184 1733.22648 180.51501 1504.03464 -0.06602 0.00000 0.00000 0.00000 1 + H -0.06668 0.55957 0.93821 0.00415 -0.00250 -0.00232 -276.75981 -99.84389 67.89719 -0.03267 0.00000 0.00000 0.00000 1 + H 0.84670 -0.66960 -0.02182 0.00352 -0.00389 0.00541 1076.18599 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10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03874 0.00212 -0.01925 0.02224 -0.01296 0.01200 -826.88785 798.12213 -908.32600 0.15206 0.00000 0.00000 0.00000 1 + H -0.95551 -0.61693 -0.07552 0.00631 0.00899 -0.00922 -1186.34119 237.17875 -1159.59460 -0.04220 0.00000 0.00000 0.00000 1 + H 0.17863 0.72364 -0.81022 -0.01330 -0.00055 -0.00608 362.66447 -1227.30766 2858.90740 -0.02748 0.00000 0.00000 0.00000 1 + H -0.06458 0.56073 0.93161 0.00200 -0.00372 -0.00225 248.02618 50.36064 -444.00728 -0.03330 0.00000 0.00000 0.00000 1 + H 0.86946 -0.67364 -0.02873 -0.01719 0.00828 0.00560 990.11179 -39.97565 -248.36000 -0.04909 0.00000 0.00000 0.00000 1 +5 +time= 18.000 (fs) Energy= -8.21047 (Hartree) Temperature= 247.434 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04428 0.00936 -0.02750 0.02168 -0.03301 0.03019 -553.23814 723.57385 -825.82650 0.13955 0.00000 0.00000 0.00000 1 + H -0.96245 -0.61035 -0.09133 0.00767 0.00981 -0.00844 -694.79317 657.87611 -1581.55533 -0.04724 0.00000 0.00000 0.00000 1 + H 0.17754 0.71085 -0.78424 -0.00861 0.01660 -0.02547 -109.48011 -1279.14936 2597.90094 -0.00161 0.00000 0.00000 0.00000 1 + H -0.05929 0.55918 0.92639 0.00041 -0.00328 -0.00091 529.32519 -155.25841 -521.83094 -0.03461 0.00000 0.00000 0.00000 1 + H 0.87273 -0.67018 -0.02812 -0.02107 0.00987 0.00477 326.98502 345.36929 61.03299 -0.05609 0.00000 0.00000 0.00000 1 +5 +time= 19.000 (fs) Energy= -8.20936 (Hartree) Temperature= 118.388 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04694 0.01317 -0.03262 0.01948 -0.04360 0.04154 -266.28948 380.53451 -512.07536 0.12645 0.00000 0.00000 0.00000 1 + H -0.96366 -0.60100 -0.10944 0.00633 0.00869 -0.00728 -120.45728 934.90747 -1810.93637 -0.04899 0.00000 0.00000 0.00000 1 + H 0.17417 0.70414 -0.76888 -0.00435 0.02875 -0.03842 -336.44744 -671.11451 1536.45118 0.01479 0.00000 0.00000 0.00000 1 + H -0.05181 0.55393 0.92260 -0.00140 -0.00210 0.00096 747.86726 -524.90932 -378.53649 -0.03530 0.00000 0.00000 0.00000 1 + H 0.86760 -0.66394 -0.02327 -0.01998 0.00821 0.00337 -513.09979 624.86448 485.09511 -0.05695 0.00000 0.00000 0.00000 1 +5 +time= 20.000 (fs) Energy= -8.21064 (Hartree) Temperature= 80.813 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04694 0.01171 -0.03280 0.01837 -0.03608 0.03754 -0.42516 -145.23268 -17.53199 0.12158 0.00000 0.00000 0.00000 1 + H -0.95989 -0.59081 -0.12795 0.00245 0.00576 -0.00588 376.47902 1019.41307 -1851.09890 -0.04625 0.00000 0.00000 0.00000 1 + H 0.17051 0.70813 -0.76919 -0.00348 0.02726 -0.03592 -366.57217 398.56843 -31.67626 0.00969 0.00000 0.00000 0.00000 1 + H -0.04316 0.54418 0.92250 -0.00332 -0.00035 0.00288 865.23484 -975.04899 -9.83145 -0.03453 0.00000 0.00000 0.00000 1 + H 0.85447 -0.65708 -0.01353 -0.01393 0.00336 0.00156 -1313.61297 685.16019 974.36260 -0.05050 0.00000 0.00000 0.00000 1 +5 +time= 21.000 (fs) Energy= -8.21311 (Hartree) Temperature= 208.931 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04448 0.00516 -0.02785 0.01698 -0.01248 0.02050 246.51241 -654.93696 494.73867 0.12386 0.00000 0.00000 0.00000 1 + H -0.95321 -0.58135 -0.14585 -0.00283 0.00186 -0.00438 668.05003 945.94857 -1789.68870 -0.03992 0.00000 0.00000 0.00000 1 + H 0.16682 0.72196 -0.78366 -0.00541 0.01336 -0.01973 -368.93291 1383.24623 -1446.73694 -0.01443 0.00000 0.00000 0.00000 1 + H -0.03442 0.53064 0.92738 -0.00521 0.00158 0.00424 873.77143 -1353.93124 487.42761 -0.03268 0.00000 0.00000 0.00000 1 + H 0.83613 -0.65215 0.00056 -0.00346 -0.00429 -0.00048 -1833.29785 492.96006 1408.73164 -0.03683 0.00000 0.00000 0.00000 1 +5 +time= 22.000 (fs) Energy= -8.21381 (Hartree) Temperature= 353.733 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03971 -0.00411 -0.01942 0.01222 0.01529 0.00091 477.04229 -927.72883 842.76496 0.12610 0.00000 0.00000 0.00000 1 + H -0.94632 -0.57315 -0.16334 -0.00741 -0.00159 -0.00279 688.99998 820.27619 -1749.68882 -0.03307 0.00000 0.00000 0.00000 1 + H 0.16204 0.74021 -0.80528 -0.00706 -0.00357 -0.00007 -477.71633 1825.46869 -2162.02589 -0.04275 0.00000 0.00000 0.00000 1 + H -0.02663 0.51565 0.93696 -0.00689 0.00313 0.00448 778.29454 -1499.31800 958.07829 -0.03102 0.00000 0.00000 0.00000 1 + H 0.81764 -0.65153 0.01705 0.00919 -0.01318 -0.00247 -1849.17672 62.78209 1649.31444 -0.01927 0.00000 0.00000 0.00000 1 +5 +time= 23.000 (fs) Energy= -8.21246 (Hartree) Temperature= 358.971 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03310 -0.01265 -0.00997 0.00496 0.03589 -0.01376 660.64921 -854.13852 945.15764 0.12742 0.00000 0.00000 0.00000 1 + H -0.94175 -0.56559 -0.18130 -0.00916 -0.00339 -0.00083 456.86927 755.71557 -1795.35962 -0.02884 0.00000 0.00000 0.00000 1 + H 0.15509 0.75687 -0.82603 -0.00670 -0.01645 0.01539 -695.54811 1665.79401 -2074.70632 -0.06329 0.00000 0.00000 0.00000 1 + H -0.02092 0.50228 0.94973 -0.00814 0.00386 0.00337 571.86989 -1336.93566 1277.04574 -0.03037 0.00000 0.00000 0.00000 1 + H 0.80495 -0.65728 0.03333 0.01910 -0.01981 -0.00422 -1269.17045 -574.84230 1627.53725 -0.00493 0.00000 0.00000 0.00000 1 +5 +time= 24.000 (fs) Energy= -8.21118 (Hartree) Temperature= 263.630 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02550 -0.01742 -0.00165 -0.00041 0.04310 -0.02168 760.22594 -476.51282 832.43020 0.13270 0.00000 0.00000 0.00000 1 + H -0.94092 -0.55738 -0.20028 -0.00719 -0.00321 0.00175 83.65180 820.89464 -1898.17510 -0.02831 0.00000 0.00000 0.00000 1 + H 0.14558 0.76776 -0.83981 -0.00447 -0.02328 0.02444 -950.35934 1089.00008 -1378.57175 -0.07259 0.00000 0.00000 0.00000 1 + H -0.01843 0.49308 0.96361 -0.00875 0.00359 0.00112 248.77621 -919.69804 1388.53397 -0.03059 0.00000 0.00000 0.00000 1 + H 0.80241 -0.67050 0.04699 0.02088 -0.02016 -0.00570 -253.77263 -1322.41985 1365.73740 -0.00121 0.00000 0.00000 0.00000 1 +5 +time= 25.000 (fs) Energy= -8.21133 (Hartree) Temperature= 202.755 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01769 -0.01684 0.00420 -0.00139 0.03676 -0.02356 780.74055 57.68118 584.66894 0.14351 0.00000 0.00000 0.00000 1 + H -0.94343 -0.54717 -0.22004 -0.00248 -0.00180 0.00490 -250.76621 1021.05014 -1975.72672 -0.03047 0.00000 0.00000 0.00000 1 + H 0.13405 0.77077 -0.84318 -0.00103 -0.02429 0.02724 -1153.17287 300.50602 -336.47594 -0.07181 0.00000 0.00000 0.00000 1 + H -0.02005 0.48920 0.97649 -0.00859 0.00251 -0.00173 -161.91781 -388.30088 1287.54729 -0.03128 0.00000 0.00000 0.00000 1 + H 0.81036 -0.69013 0.05627 0.01355 -0.01317 -0.00689 794.68988 -1962.63849 928.52520 -0.00996 0.00000 0.00000 0.00000 1 +5 +time= 26.000 (fs) Energy= -8.21235 (Hartree) Temperature= 231.216 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01000 -0.01113 0.00704 0.00003 0.02103 -0.02005 768.67373 571.02883 284.23820 0.15498 0.00000 0.00000 0.00000 1 + H -0.94725 -0.53421 -0.23947 0.00298 -0.00028 0.00812 -382.46987 1295.77068 -1943.36880 -0.03378 0.00000 0.00000 0.00000 1 + H 0.12189 0.76542 -0.83517 0.00313 -0.01973 0.02394 -1215.91236 -534.97264 801.22187 -0.06246 0.00000 0.00000 0.00000 1 + H -0.02599 0.49015 0.98650 -0.00770 0.00099 -0.00447 -594.62579 95.14984 1001.51623 -0.03254 0.00000 0.00000 0.00000 1 + H 0.82492 -0.71268 0.06015 0.00160 -0.00202 -0.00757 1455.95979 -2255.78635 387.40236 -0.02621 0.00000 0.00000 0.00000 1 +5 +time= 27.000 (fs) Energy= -8.21293 (Hartree) Temperature= 296.712 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00236 -0.00192 0.00709 0.00074 0.00047 -0.01100 764.56387 920.90718 4.90339 0.16020 0.00000 0.00000 0.00000 1 + H -0.94968 -0.51874 -0.25692 0.00731 0.00049 0.01077 -243.17762 1547.02461 -1744.95893 -0.03713 0.00000 0.00000 0.00000 1 + H 0.11117 0.75294 -0.81730 0.00768 -0.00940 0.01419 -1071.71120 -1247.58416 1786.68833 -0.04508 0.00000 0.00000 0.00000 1 + H -0.03582 0.49420 0.99237 -0.00620 -0.00049 -0.00643 -982.29657 405.50167 586.95762 -0.03474 0.00000 0.00000 0.00000 1 + H 0.84024 -0.73368 0.05833 -0.00948 0.00890 -0.00755 1532.16069 -2100.00254 -181.66205 -0.04325 0.00000 0.00000 0.00000 1 +5 +time= 28.000 (fs) Energy= -8.21225 (Hartree) Temperature= 317.075 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00537 0.00830 0.00528 -0.00063 -0.02157 0.00323 773.06314 1022.59792 -180.96425 0.15525 0.00000 0.00000 0.00000 1 + H -0.94849 -0.50201 -0.27051 0.00935 0.00016 0.01227 119.29154 1672.96136 -1358.78731 -0.03972 0.00000 0.00000 0.00000 1 + H 0.10424 0.73677 -0.79379 0.01220 0.00619 -0.00160 -693.07521 -1616.86225 2350.90527 -0.02099 0.00000 0.00000 0.00000 1 + H -0.04869 0.49900 0.99369 -0.00428 -0.00150 -0.00709 -1287.47274 480.08759 131.44383 -0.03778 0.00000 0.00000 0.00000 1 + H 0.85096 -0.74938 0.05138 -0.01659 0.01673 -0.00678 1071.68460 -1569.50113 -694.65055 -0.05677 0.00000 0.00000 0.00000 1 +5 +time= 29.000 (fs) Energy= -8.21061 (Hartree) Temperature= 249.520 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01310 0.01671 0.00325 -0.00371 -0.04050 0.01856 772.90172 840.62745 -203.23995 0.14222 0.00000 0.00000 0.00000 1 + H -0.94268 -0.48611 -0.27844 0.00874 -0.00117 0.01225 580.54584 1590.05614 -793.04716 -0.04057 0.00000 0.00000 0.00000 1 + H 0.10331 0.72266 -0.77136 0.01587 0.02317 -0.01928 -93.52961 -1411.66326 2242.84414 0.00352 0.00000 0.00000 0.00000 1 + H -0.06371 0.50212 0.99116 -0.00211 -0.00178 -0.00619 -1501.91375 312.02825 -253.31517 -0.04061 0.00000 0.00000 0.00000 1 + H 0.85352 -0.75782 0.04072 -0.01874 0.02026 -0.00531 256.47320 -844.57488 -1065.96390 -0.06457 0.00000 0.00000 0.00000 1 +5 +time= 30.000 (fs) Energy= -8.20988 (Hartree) Temperature= 149.812 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02050 0.02065 0.00296 -0.00749 -0.04754 0.02587 739.89736 394.61651 -28.46064 0.12961 0.00000 0.00000 0.00000 1 + H -0.93276 -0.47355 -0.27937 0.00564 -0.00319 0.01056 992.89107 1256.06162 -93.34358 -0.03876 0.00000 0.00000 0.00000 1 + H 0.10999 0.71712 -0.75740 0.01747 0.03298 -0.02943 668.24718 -553.82926 1396.63458 0.01572 0.00000 0.00000 0.00000 1 + H -0.08001 0.50157 0.98655 0.00014 -0.00125 -0.00374 -1630.36965 -55.21190 -460.79461 -0.04170 0.00000 0.00000 0.00000 1 + H 0.84665 -0.75911 0.02840 -0.01573 0.01897 -0.00327 -686.69566 -128.55650 -1232.48403 -0.06487 0.00000 0.00000 0.00000 1 +5 +time= 31.000 (fs) Energy= -8.21143 (Hartree) Temperature= 152.122 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02710 0.01866 0.00576 -0.01156 -0.03574 0.01829 660.31588 -199.17771 279.55944 0.12449 0.00000 0.00000 0.00000 1 + H -0.92053 -0.46650 -0.27309 0.00067 -0.00540 0.00735 1222.84049 704.79912 627.88096 -0.03411 0.00000 0.00000 0.00000 1 + H 0.12479 0.72384 -0.75589 0.01604 0.02865 -0.02459 1480.46055 672.44409 150.80351 0.00613 0.00000 0.00000 0.00000 1 + H -0.09681 0.49642 0.98209 0.00238 -0.00011 -0.00022 -1679.33939 -514.84433 -445.49593 -0.04035 0.00000 0.00000 0.00000 1 + H 0.83150 -0.75502 0.01644 -0.00756 0.01257 -0.00087 -1515.21314 408.52149 -1196.13101 -0.05615 0.00000 0.00000 0.00000 1 +5 +time= 32.000 (fs) Energy= -8.21329 (Hartree) Temperature= 271.240 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03239 0.01142 0.01132 -0.01644 -0.00907 0.00060 528.42391 -724.54589 556.07818 0.12392 0.00000 0.00000 0.00000 1 + H -0.90879 -0.46586 -0.26117 -0.00493 -0.00724 0.00318 1174.04835 64.26836 1192.62938 -0.02782 0.00000 0.00000 0.00000 1 + H 0.14670 0.74095 -0.76450 0.01185 0.01342 -0.00869 2190.28990 1711.02084 -861.09672 -0.01974 0.00000 0.00000 0.00000 1 + H -0.11334 0.48744 0.97951 0.00457 0.00119 0.00339 -1653.24195 -898.20892 -257.74304 -0.03745 0.00000 0.00000 0.00000 1 + H 0.81171 -0.74849 0.00601 0.00492 0.00168 0.00148 -1979.06032 653.28998 -1042.46444 -0.03892 0.00000 0.00000 0.00000 1 +5 +time= 33.000 (fs) Energy= -8.21291 (Hartree) Temperature= 337.420 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03574 0.00174 0.01778 -0.02217 0.02018 -0.01656 335.50744 -967.23460 645.96455 0.12222 0.00000 0.00000 0.00000 1 + H -0.90070 -0.47081 -0.24677 -0.00937 -0.00804 -0.00107 808.56821 -494.94603 1439.21875 -0.02215 0.00000 0.00000 0.00000 1 + H 0.17325 0.76271 -0.77656 0.00627 -0.00352 0.00818 2655.64302 2176.00145 -1206.55799 -0.04714 0.00000 0.00000 0.00000 1 + H -0.12894 0.47699 0.97946 0.00670 0.00207 0.00599 -1559.67083 -1045.05329 -5.46461 -0.03458 0.00000 0.00000 0.00000 1 + H 0.79302 -0.74313 -0.00286 0.01849 -0.01067 0.00338 -1869.55196 535.75974 -886.85605 -0.01834 0.00000 0.00000 0.00000 1 +5 +time= 34.000 (fs) Energy= -8.21098 (Hartree) Temperature= 255.025 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03644 -0.00662 0.02285 -0.02557 0.03995 -0.02721 70.31928 -836.58632 507.48366 0.12167 0.00000 0.00000 0.00000 1 + H -0.89895 -0.47924 -0.23358 -0.01086 -0.00728 -0.00445 175.52512 -842.96742 1319.96327 -0.01917 0.00000 0.00000 0.00000 1 + H 0.20125 0.78331 -0.78535 0.00067 -0.01618 0.01989 2799.87409 2059.36990 -878.37598 -0.06587 0.00000 0.00000 0.00000 1 + H -0.14302 0.46803 0.98164 0.00868 0.00212 0.00686 -1408.35265 -896.41109 218.32999 -0.03256 0.00000 0.00000 0.00000 1 + H 0.78164 -0.74252 -0.01080 0.02698 -0.01857 0.00483 -1137.93205 61.61728 -794.41791 -0.00407 0.00000 0.00000 0.00000 1 +5 +time= 35.000 (fs) Energy= -8.21000 (Hartree) Temperature= 139.082 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03393 -0.01064 0.02484 -0.02289 0.04366 -0.03110 -251.07518 -401.95090 198.67450 0.12828 0.00000 0.00000 0.00000 1 + H -0.90469 -0.48857 -0.22449 -0.00860 -0.00484 -0.00641 -574.34869 -933.34230 908.03126 -0.01968 0.00000 0.00000 0.00000 1 + H 0.22753 0.79871 -0.78632 -0.00412 -0.02298 0.02525 2627.64406 1540.23634 -97.50830 -0.07355 0.00000 0.00000 0.00000 1 + H -0.15502 0.46279 0.98524 0.01034 0.00125 0.00594 -1199.95011 -523.35339 360.14927 -0.03124 0.00000 0.00000 0.00000 1 + H 0.78138 -0.74834 -0.01836 0.02516 -0.01702 0.00625 -26.21470 -582.18918 -756.18939 -0.00380 0.00000 0.00000 0.00000 1 +5 +time= 36.000 (fs) Energy= -8.21075 (Hartree) Temperature= 134.827 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02828 -0.00908 0.02291 -0.01475 0.03285 -0.02929 -565.82804 155.66357 -193.09969 0.14160 0.00000 0.00000 0.00000 1 + H -0.91688 -0.49655 -0.22118 -0.00337 -0.00117 -0.00702 -1218.77534 -797.82267 331.94062 -0.02328 0.00000 0.00000 0.00000 1 + H 0.24969 0.80661 -0.77748 -0.00756 -0.02411 0.02478 2216.14572 790.38438 884.26172 -0.07150 0.00000 0.00000 0.00000 1 + H -0.16414 0.46193 0.98916 0.01144 -0.00032 0.00370 -912.44025 -86.11031 391.31260 -0.03056 0.00000 0.00000 0.00000 1 + H 0.79134 -0.75880 -0.02550 0.01414 -0.00722 0.00779 996.54448 -1046.17427 -713.57740 -0.01625 0.00000 0.00000 0.00000 1 +5 +time= 37.000 (fs) Energy= -8.21203 (Hartree) Temperature= 240.942 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02028 -0.00270 0.01703 -0.00570 0.01407 -0.02197 -799.24734 638.57636 -588.39688 0.15457 0.00000 0.00000 0.00000 1 + H -0.93247 -0.50168 -0.22403 0.00296 0.00287 -0.00671 -1558.87667 -512.69698 -285.89634 -0.02901 0.00000 0.00000 0.00000 1 + H 0.26652 0.80611 -0.75911 -0.00912 -0.01960 0.01880 1682.52580 -49.76950 1836.99430 -0.06113 0.00000 0.00000 0.00000 1 + H -0.16935 0.46437 0.99218 0.01177 -0.00219 0.00082 -520.94830 243.78892 302.33602 -0.03100 0.00000 0.00000 0.00000 1 + H 0.80663 -0.76941 -0.03155 0.00009 0.00486 0.00901 1528.73096 -1060.48251 -604.81308 -0.03344 0.00000 0.00000 0.00000 1 +5 +time= 38.000 (fs) Energy= -8.21261 (Hartree) Temperature= 356.280 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01110 0.00642 0.00789 0.00030 -0.00755 -0.00890 -918.52939 911.72968 -913.65789 0.16016 0.00000 0.00000 0.00000 1 + H -0.94758 -0.50328 -0.23253 0.00836 0.00639 -0.00601 -1511.65571 -160.61073 -849.48446 -0.03572 0.00000 0.00000 0.00000 1 + H 0.27798 0.79807 -0.73371 -0.00817 -0.00916 0.00735 1146.71156 -804.35743 2540.05630 -0.04299 0.00000 0.00000 0.00000 1 + H -0.16970 0.46786 0.99331 0.01119 -0.00391 -0.00191 -34.72266 348.85806 112.50205 -0.03298 0.00000 0.00000 0.00000 1 + H 0.82110 -0.77553 -0.03549 -0.01165 0.01420 0.00941 1446.75561 -612.73236 -394.31362 -0.04847 0.00000 0.00000 0.00000 1 +5 +time= 39.000 (fs) Energy= -8.21204 (Hartree) Temperature= 392.371 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00164 0.01555 -0.00305 0.00229 -0.02898 0.00864 -945.35811 913.52672 -1093.65318 0.15547 0.00000 0.00000 0.00000 1 + H -0.95888 -0.50145 -0.24541 0.01138 0.00866 -0.00534 -1129.99299 183.61778 -1288.45776 -0.04193 0.00000 0.00000 0.00000 1 + H 0.28522 0.78578 -0.70597 -0.00447 0.00642 -0.00837 723.45213 -1229.31839 2773.54907 -0.01903 0.00000 0.00000 0.00000 1 + H -0.16478 0.46973 0.99210 0.00963 -0.00502 -0.00380 492.26642 187.08798 -120.25847 -0.03609 0.00000 0.00000 0.00000 1 + H 0.82963 -0.77438 -0.03620 -0.01879 0.01888 0.00884 853.00740 115.20073 -70.80427 -0.05842 0.00000 0.00000 0.00000 1 +5 +time= 40.000 (fs) Energy= -8.21089 (Hartree) Temperature= 327.074 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00763 0.02187 -0.01368 0.00200 -0.04528 0.02559 -927.83965 631.64868 -1063.05532 0.14361 0.00000 0.00000 0.00000 1 + H -0.96450 -0.49698 -0.26099 0.01122 0.00921 -0.00494 -561.61902 446.44384 -1557.40077 -0.04579 0.00000 0.00000 0.00000 1 + H 0.29039 0.77496 -0.68227 0.00057 0.02247 -0.02367 517.20638 -1082.00204 2370.34404 0.00338 0.00000 0.00000 0.00000 1 + H -0.15497 0.46748 0.98902 0.00713 -0.00519 -0.00435 980.28531 -224.79130 -308.81933 -0.03898 0.00000 0.00000 0.00000 1 + H 0.82903 -0.76556 -0.03256 -0.02088 0.01871 0.00739 -59.40269 881.98571 364.00265 -0.06222 0.00000 0.00000 0.00000 1 +5 +time= 41.000 (fs) Energy= -8.21090 (Hartree) Temperature= 239.861 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01667 0.02298 -0.02174 0.00315 -0.04768 0.03376 -903.70153 110.50107 -806.10562 0.13270 0.00000 0.00000 0.00000 1 + H -0.96441 -0.49131 -0.27751 0.00763 0.00784 -0.00494 8.40363 567.24042 -1652.20345 -0.04564 0.00000 0.00000 0.00000 1 + H 0.29605 0.77183 -0.66860 0.00330 0.03011 -0.03061 566.38267 -312.88769 1366.65938 0.01176 0.00000 0.00000 0.00000 1 + H -0.14143 0.45931 0.98532 0.00384 -0.00425 -0.00338 1354.63171 -817.06905 -369.94080 -0.04007 0.00000 0.00000 0.00000 1 + H 0.81832 -0.75083 -0.02371 -0.01787 0.01386 0.00527 -1070.69826 1472.76763 884.70163 -0.05875 0.00000 0.00000 0.00000 1 +5 +time= 42.000 (fs) Energy= -8.21263 (Hartree) Temperature= 256.217 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02538 0.01790 -0.02575 0.00769 -0.03103 0.02893 -870.88500 -507.09169 -400.86435 0.12769 0.00000 0.00000 0.00000 1 + H -0.96034 -0.48594 -0.29386 0.00123 0.00479 -0.00533 407.71889 536.69870 -1634.59215 -0.04119 0.00000 0.00000 0.00000 1 + H 0.30359 0.77934 -0.66731 0.00087 0.02379 -0.02505 753.95571 751.50521 129.65983 -0.00062 0.00000 0.00000 0.00000 1 + H -0.12571 0.44482 0.98261 -0.00001 -0.00226 -0.00113 1571.95355 -1449.34433 -270.49834 -0.03875 0.00000 0.00000 0.00000 1 + H 0.79899 -0.73341 -0.00955 -0.00970 0.00459 0.00269 -1933.58280 1742.72025 1415.53445 -0.04713 0.00000 0.00000 0.00000 1 +5 +time= 43.000 (fs) Energy= -8.21380 (Hartree) Temperature= 356.819 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03331 0.00797 -0.02574 0.01264 -0.00175 0.01589 -793.47135 -993.63480 0.93838 0.12490 0.00000 0.00000 0.00000 1 + H -0.95516 -0.48174 -0.31007 -0.00618 0.00104 -0.00579 517.99311 420.37936 -1621.17954 -0.03446 0.00000 0.00000 0.00000 1 + H 0.31207 0.79508 -0.67554 -0.00505 0.00820 -0.01167 848.07631 1573.11600 -823.01270 -0.02620 0.00000 0.00000 0.00000 1 + H -0.10945 0.42560 0.98217 -0.00410 0.00044 0.00170 1625.69487 -1921.46323 -44.58836 -0.03564 0.00000 0.00000 0.00000 1 + H 0.77527 -0.71720 0.00881 0.00276 -0.00801 -0.00005 -2371.43957 1620.78482 1836.05026 -0.02860 0.00000 0.00000 0.00000 1 +5 +time= 44.000 (fs) Energy= -8.21258 (Hartree) Temperature= 377.813 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03984 -0.00356 -0.02304 0.01450 0.02712 0.00236 -652.31737 -1152.82974 269.42282 0.12093 0.00000 0.00000 0.00000 1 + H -0.95209 -0.47848 -0.32718 -0.01167 -0.00193 -0.00562 306.57967 325.90385 -1710.92322 -0.02905 0.00000 0.00000 0.00000 1 + H 0.31901 0.81344 -0.68754 -0.01061 -0.00779 0.00190 693.51816 1836.27648 -1200.06095 -0.05114 0.00000 0.00000 0.00000 1 + H -0.09424 0.40506 0.98458 -0.00804 0.00322 0.00413 1520.97104 -2054.72843 241.27206 -0.03195 0.00000 0.00000 0.00000 1 + H 0.75374 -0.70636 0.02923 0.01590 -0.02058 -0.00267 -2153.38021 1084.41173 2042.35588 -0.00879 0.00000 0.00000 0.00000 1 +5 +time= 45.000 (fs) Energy= -8.21036 (Hartree) Temperature= 263.408 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04456 -0.01286 -0.01942 0.01462 0.04423 -0.00751 -472.08529 -929.94323 362.56569 0.12021 0.00000 0.00000 0.00000 1 + H -0.95355 -0.47502 -0.34631 -0.01264 -0.00290 -0.00397 -145.80017 346.56272 -1912.98401 -0.02775 0.00000 0.00000 0.00000 1 + H 0.32196 0.82917 -0.69783 -0.01361 -0.01904 0.01155 294.91296 1573.33072 -1029.51282 -0.06693 0.00000 0.00000 0.00000 1 + H -0.08172 0.38716 0.98985 -0.01140 0.00534 0.00520 1252.02097 -1789.09727 527.52846 -0.02859 0.00000 0.00000 0.00000 1 + H 0.74119 -0.70448 0.04923 0.02315 -0.02750 -0.00518 -1255.59112 187.76283 1999.67052 0.00305 0.00000 0.00000 0.00000 1 +5 +time= 46.000 (fs) Energy= -8.20954 (Hartree) Temperature= 138.839 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04738 -0.01713 -0.01633 0.01655 0.04480 -0.01233 -281.82675 -427.53629 309.30787 0.12821 0.00000 0.00000 0.00000 1 + H -0.95994 -0.46975 -0.36771 -0.00866 -0.00180 -0.00055 -639.58960 526.27031 -2140.66614 -0.03071 0.00000 0.00000 0.00000 1 + H 0.31951 0.83879 -0.70272 -0.01375 -0.02433 0.01642 -244.71829 961.62482 -488.37614 -0.07189 0.00000 0.00000 0.00000 1 + H -0.07347 0.37506 0.99747 -0.01379 0.00621 0.00431 825.13337 -1210.79948 761.78180 -0.02623 0.00000 0.00000 0.00000 1 + H 0.74131 -0.71294 0.06650 0.01975 -0.02473 -0.00780 11.97729 -846.26037 1727.60961 0.00062 0.00000 0.00000 0.00000 1 +5 +time= 47.000 (fs) Energy= -8.21038 (Hartree) Temperature= 120.215 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04811 -0.01554 -0.01463 0.02017 0.03191 -0.01183 -73.60360 159.06481 169.45832 0.14258 0.00000 0.00000 0.00000 1 + H -0.96924 -0.46134 -0.39038 -0.00168 0.00038 0.00405 -929.36198 840.99116 -2266.77288 -0.03610 0.00000 0.00000 0.00000 1 + H 0.31167 0.84045 -0.70042 -0.01130 -0.02373 0.01666 -783.89982 166.67641 229.30100 -0.06724 0.00000 0.00000 0.00000 1 + H -0.07059 0.36998 1.00634 -0.01499 0.00568 0.00155 288.20849 -507.97513 887.18860 -0.02563 0.00000 0.00000 0.00000 1 + H 0.75257 -0.72962 0.07909 0.00788 -0.01407 -0.01037 1126.03273 -1668.20244 1259.15901 -0.01362 0.00000 0.00000 0.00000 1 +5 +time= 48.000 (fs) Energy= -8.21142 (Hartree) Temperature= 186.586 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04636 -0.00915 -0.01451 0.02186 0.01196 -0.00625 175.72494 638.94353 11.60717 0.15522 0.00000 0.00000 0.00000 1 + H -0.97775 -0.44926 -0.41225 0.00541 0.00235 0.00862 -850.85524 1208.83735 -2187.02184 -0.04186 0.00000 0.00000 0.00000 1 + H 0.29987 0.83388 -0.69100 -0.00645 -0.01719 0.01222 -1179.63550 -657.91682 942.24879 -0.05420 0.00000 0.00000 0.00000 1 + H -0.07344 0.37113 1.01491 -0.01497 0.00411 -0.00232 -284.79123 115.47716 857.17471 -0.02734 0.00000 0.00000 0.00000 1 + H 0.76942 -0.74986 0.08552 -0.00581 -0.00109 -0.01220 1685.09740 -2024.02717 642.93762 -0.03182 0.00000 0.00000 0.00000 1 +5 +time= 49.000 (fs) Energy= -8.21156 (Hartree) Temperature= 251.135 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04178 -0.00026 -0.01548 0.01921 -0.01033 0.00384 457.32809 889.72794 -96.32133 0.15942 0.00000 0.00000 0.00000 1 + H -0.98172 -0.43398 -0.43079 0.01039 0.00323 0.01204 -397.67253 1527.24631 -1854.42830 -0.04657 0.00000 0.00000 0.00000 1 + H 0.28674 0.82075 -0.67633 0.00060 -0.00475 0.00311 -1313.30387 -1312.09696 1466.89702 -0.03387 0.00000 0.00000 0.00000 1 + H -0.08178 0.37629 1.02155 -0.01384 0.00214 -0.00612 -834.72131 515.89863 663.97992 -0.03120 0.00000 0.00000 0.00000 1 + H 0.78537 -0.76876 0.08513 -0.01633 0.00976 -0.01277 1595.73685 -1889.87416 -38.84124 -0.04778 0.00000 0.00000 0.00000 1 +5 +time= 50.000 (fs) Energy= -8.21074 (Hartree) Temperature= 256.096 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03453 0.00832 -0.01640 0.01278 -0.03139 0.01643 724.98879 858.19104 -92.02656 0.15378 0.00000 0.00000 0.00000 1 + H -0.97874 -0.41698 -0.44360 0.01212 0.00273 0.01357 298.83656 1700.43012 -1281.06705 -0.04907 0.00000 0.00000 0.00000 1 + H 0.27570 0.80530 -0.66018 0.00879 0.01165 -0.00914 -1103.88505 -1545.63040 1615.04799 -0.00981 0.00000 0.00000 0.00000 1 + H -0.09514 0.38259 1.02508 -0.01179 0.00039 -0.00876 -1335.85384 630.34908 352.97530 -0.03610 0.00000 0.00000 0.00000 1 + H 0.79520 -0.78286 0.07832 -0.02187 0.01660 -0.01200 982.93344 -1410.17358 -681.03449 -0.05880 0.00000 0.00000 0.00000 1 +5 +time= 51.000 (fs) Energy= -8.21013 (Hartree) Temperature= 214.350 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02527 0.01376 -0.01573 0.00560 -0.04489 0.02623 926.17876 543.06250 67.24109 0.14323 0.00000 0.00000 0.00000 1 + H -0.96831 -0.40044 -0.44887 0.01031 0.00094 0.01289 1042.98598 1654.30802 -526.69316 -0.04813 0.00000 0.00000 0.00000 1 + H 0.27039 0.79363 -0.64756 0.01540 0.02577 -0.01953 -530.90820 -1166.78411 1262.13448 0.00879 0.00000 0.00000 0.00000 1 + H -0.11294 0.38723 1.02521 -0.00905 -0.00072 -0.00947 -1779.29678 463.56663 12.84689 -0.04026 0.00000 0.00000 0.00000 1 + H 0.79573 -0.79073 0.06647 -0.02221 0.01883 -0.01002 53.08675 -786.39628 -1185.64352 -0.06363 0.00000 0.00000 0.00000 1 +5 +time= 52.000 (fs) Energy= -8.21131 (Hartree) Temperature= 221.194 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01490 0.01390 -0.01203 0.00077 -0.04240 0.02639 1037.00062 14.13685 369.35401 0.13536 0.00000 0.00000 0.00000 1 + H -0.95191 -0.38680 -0.44588 0.00527 -0.00179 0.00997 1639.67868 1363.57471 298.96243 -0.04297 0.00000 0.00000 0.00000 1 + H 0.27348 0.79118 -0.64259 0.01719 0.02918 -0.02129 308.99034 -245.51502 496.69289 0.01067 0.00000 0.00000 0.00000 1 + H -0.13445 0.38808 1.02259 -0.00588 -0.00104 -0.00795 -2151.79261 85.23427 -262.19733 -0.04221 0.00000 0.00000 0.00000 1 + H 0.78613 -0.79278 0.05153 -0.01731 0.01602 -0.00706 -959.89925 -205.65210 -1493.82798 -0.06085 0.00000 0.00000 0.00000 1 +5 +time= 53.000 (fs) Energy= -8.21376 (Hartree) Temperature= 350.238 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00416 0.00833 -0.00484 -0.00188 -0.02189 0.01553 1074.01251 -556.96776 718.81991 0.13186 0.00000 0.00000 0.00000 1 + H -0.93255 -0.37793 -0.43558 -0.00199 -0.00483 0.00522 1936.07985 886.64169 1030.02227 -0.03436 0.00000 0.00000 0.00000 1 + H 0.28536 0.79916 -0.64573 0.01352 0.01966 -0.01277 1187.23965 798.45320 -313.85916 -0.00648 0.00000 0.00000 0.00000 1 + H -0.15869 0.38447 1.01841 -0.00250 -0.00070 -0.00452 -2424.10415 -360.91402 -418.08935 -0.04172 0.00000 0.00000 0.00000 1 + H 0.76823 -0.79090 0.03541 -0.00713 0.00776 -0.00344 -1790.31346 188.64374 -1611.63355 -0.04929 0.00000 0.00000 0.00000 1 +5 +time= 54.000 (fs) Energy= -8.21466 (Hartree) Temperature= 500.420 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00650 -0.00109 0.00492 -0.00566 0.00854 -0.00027 1066.35312 -941.69512 976.56167 0.12752 0.00000 0.00000 0.00000 1 + H -0.91413 -0.37432 -0.42076 -0.00941 -0.00729 -0.00033 1842.03156 361.08700 1482.32882 -0.02493 0.00000 0.00000 0.00000 1 + H 0.30391 0.81397 -0.65329 0.00706 0.00388 0.00044 1855.04724 1481.38872 -755.90265 -0.03262 0.00000 0.00000 0.00000 1 + H -0.18434 0.37759 1.01387 0.00094 -0.00004 -0.00008 -2564.62077 -688.48637 -453.68773 -0.03972 0.00000 0.00000 0.00000 1 + H 0.74667 -0.78808 0.01942 0.00707 -0.00505 0.00021 -2156.40168 281.26233 -1599.40641 -0.03025 0.00000 0.00000 0.00000 1 +5 +time= 55.000 (fs) Energy= -8.21286 (Hartree) Temperature= 498.172 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01664 -0.01080 0.01541 -0.01189 0.03642 -0.01428 1013.67567 -971.21053 1049.13024 0.12094 0.00000 0.00000 0.00000 1 + H -0.90061 -0.37490 -0.40534 -0.01418 -0.00825 -0.00511 1352.09217 -57.86858 1542.36948 -0.01805 0.00000 0.00000 0.00000 1 + H 0.32568 0.83016 -0.65998 0.00078 -0.01037 0.01193 2177.46960 1618.81953 -668.46865 -0.05536 0.00000 0.00000 0.00000 1 + H -0.20998 0.37004 1.00997 0.00436 0.00045 0.00420 -2564.10686 -754.67035 -390.18737 -0.03713 0.00000 0.00000 0.00000 1 + H 0.72815 -0.78836 0.00415 0.02089 -0.01818 0.00323 -1851.57173 -27.40337 -1526.91967 -0.01039 0.00000 0.00000 0.00000 1 +5 +time= 56.000 (fs) Energy= -8.21046 (Hartree) Temperature= 341.655 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02553 -0.01701 0.02470 -0.01710 0.05053 -0.02404 889.37627 -621.05121 928.72685 0.11886 0.00000 0.00000 0.00000 1 + H -0.89482 -0.37753 -0.39302 -0.01407 -0.00721 -0.00774 579.18328 -262.33347 1231.24480 -0.01585 0.00000 0.00000 0.00000 1 + H 0.34715 0.84333 -0.66146 -0.00383 -0.01945 0.01891 2146.50021 1317.09910 -148.31780 -0.06837 0.00000 0.00000 0.00000 1 + H -0.23437 0.36471 1.00747 0.00764 0.00039 0.00720 -2439.11730 -532.93582 -250.17476 -0.03422 0.00000 0.00000 0.00000 1 + H 0.71907 -0.79557 -0.01025 0.02726 -0.02413 0.00561 -907.92774 -721.68200 -1439.67088 -0.00042 0.00000 0.00000 0.00000 1 +5 +time= 57.000 (fs) Energy= -8.20980 (Hartree) Temperature= 200.841 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03245 -0.01722 0.03130 -0.01770 0.04593 -0.02957 691.22198 -20.83603 659.70723 0.12680 0.00000 0.00000 0.00000 1 + H -0.89724 -0.37980 -0.38621 -0.00897 -0.00445 -0.00786 -242.51491 -226.97606 681.69050 -0.01824 0.00000 0.00000 0.00000 1 + H 0.36551 0.85089 -0.65535 -0.00639 -0.02273 0.02106 1836.54242 755.66127 611.31113 -0.07088 0.00000 0.00000 0.00000 1 + H -0.25640 0.36348 1.00678 0.01063 -0.00038 0.00829 -2202.94244 -123.71087 -68.99571 -0.03130 0.00000 0.00000 0.00000 1 + H 0.72210 -0.81080 -0.02367 0.02232 -0.01824 0.00800 302.84947 -1522.90372 -1341.96361 -0.00639 0.00000 0.00000 0.00000 1 +5 +time= 58.000 (fs) Energy= -8.21048 (Hartree) Temperature= 186.210 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03708 -0.01116 0.03427 -0.01552 0.02716 -0.03050 463.59524 605.95704 297.51675 0.14077 0.00000 0.00000 0.00000 1 + H -0.90567 -0.37992 -0.38566 -0.00099 -0.00082 -0.00620 -842.53378 -12.03825 54.90960 -0.02370 0.00000 0.00000 0.00000 1 + H 0.37924 0.85162 -0.64123 -0.00672 -0.02030 0.01861 1372.95231 73.07531 1411.34910 -0.06414 0.00000 0.00000 0.00000 1 + H -0.27485 0.36640 1.00776 0.01321 -0.00179 0.00743 -1844.60854 292.06037 97.78486 -0.02948 0.00000 0.00000 0.00000 1 + H 0.73459 -0.83074 -0.03562 0.00990 -0.00417 0.01058 1249.17019 -1994.04263 -1195.30561 -0.02345 0.00000 0.00000 0.00000 1 +5 +time= 59.000 (fs) Energy= -8.21083 (Hartree) Temperature= 242.781 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03959 -0.00064 0.03328 -0.01469 0.00240 -0.02564 251.23119 1052.17852 -99.38767 0.15183 0.00000 0.00000 0.00000 1 + H -0.91611 -0.37714 -0.39088 0.00701 0.00267 -0.00393 -1044.45594 277.34717 -522.02762 -0.03049 0.00000 0.00000 0.00000 1 + H 0.38823 0.84564 -0.62058 -0.00448 -0.01209 0.01162 898.82218 -598.25926 2065.02600 -0.04934 0.00000 0.00000 0.00000 1 + H -0.28835 0.37175 1.00969 0.01518 -0.00349 0.00512 -1350.50031 535.37648 193.77370 -0.02998 0.00000 0.00000 0.00000 1 + H 0.75054 -0.84953 -0.04512 -0.00308 0.01051 0.01273 1594.29916 -1878.72343 -950.09620 -0.04203 0.00000 0.00000 0.00000 1 +5 +time= 60.000 (fs) Energy= -8.21011 (Hartree) Temperature= 268.854 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04014 0.01137 0.02868 -0.01716 -0.02281 -0.01478 54.87785 1200.96470 -460.20504 0.15428 0.00000 0.00000 0.00000 1 + H -0.92451 -0.37170 -0.40059 0.01281 0.00534 -0.00198 -839.65015 544.23975 -971.35817 -0.03706 0.00000 0.00000 0.00000 1 + H 0.39369 0.83500 -0.59663 0.00042 0.00149 0.00063 545.91568 -1063.72753 2395.05233 -0.02812 0.00000 0.00000 0.00000 1 + H -0.29579 0.37675 1.01163 0.01626 -0.00502 0.00221 -743.96450 499.54743 193.94086 -0.03290 0.00000 0.00000 0.00000 1 + H 0.76367 -0.86188 -0.05092 -0.01240 0.02093 0.01379 1313.76440 -1235.16309 -579.79724 -0.05620 0.00000 0.00000 0.00000 1 +5 +time= 61.000 (fs) Energy= -8.20892 (Hartree) Temperature= 224.390 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03854 0.02157 0.02161 -0.02140 -0.04396 -0.00075 -160.11776 1019.79999 -706.49177 0.14852 0.00000 0.00000 0.00000 1 + H -0.92806 -0.36451 -0.41315 0.01519 0.00677 -0.00096 -355.16369 718.71018 -1255.55157 -0.04182 0.00000 0.00000 0.00000 1 + H 0.39794 0.82413 -0.57407 0.00686 0.01731 -0.01168 425.63404 -1086.98143 2256.00530 -0.00557 0.00000 0.00000 0.00000 1 + H -0.29668 0.37837 1.01286 0.01620 -0.00592 -0.00034 -88.42397 162.50605 122.42180 -0.03694 0.00000 0.00000 0.00000 1 + H 0.76932 -0.86488 -0.05176 -0.01691 0.02564 0.01357 564.67582 -299.97747 -83.70358 -0.06418 0.00000 0.00000 0.00000 1 +5 +time= 62.000 (fs) Energy= -8.20889 (Hartree) Temperature= 162.306 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03430 0.02697 0.01378 -0.02345 -0.05363 0.01032 -424.18037 540.36084 -783.07996 0.14056 0.00000 0.00000 0.00000 1 + H -0.92587 -0.35696 -0.42692 0.01366 0.00674 -0.00114 218.70919 755.41623 -1377.66653 -0.04312 0.00000 0.00000 0.00000 1 + H 0.40387 0.81874 -0.55785 0.01156 0.02805 -0.01967 592.29815 -538.68115 1622.16763 0.00796 0.00000 0.00000 0.00000 1 + H -0.29131 0.37407 1.01324 0.01478 -0.00588 -0.00179 536.51751 -429.74846 37.77412 -0.04016 0.00000 0.00000 0.00000 1 + H 0.76491 -0.85825 -0.04658 -0.01663 0.02456 0.01217 -441.08198 663.10448 517.06614 -0.06524 0.00000 0.00000 0.00000 1 +5 +time= 63.000 (fs) Energy= -8.21116 (Hartree) Temperature= 200.488 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02703 0.02576 0.00677 -0.01960 -0.04473 0.01310 -726.68189 -121.04536 -700.60450 0.13621 0.00000 0.00000 0.00000 1 + H -0.91896 -0.35044 -0.44088 0.00826 0.00521 -0.00262 691.48519 651.42637 -1396.23173 -0.03993 0.00000 0.00000 0.00000 1 + H 0.41350 0.82277 -0.55081 0.01083 0.02656 -0.01851 963.55328 402.66932 704.29510 0.00319 0.00000 0.00000 0.00000 1 + H -0.28065 0.36245 1.01318 0.01198 -0.00480 -0.00179 1066.47654 -1162.78093 -5.53113 -0.04126 0.00000 0.00000 0.00000 1 + H 0.75025 -0.84387 -0.03494 -0.01152 0.01767 0.00977 -1466.35006 1438.12485 1164.89453 -0.05820 0.00000 0.00000 0.00000 1 +5 +time= 64.000 (fs) Energy= -8.21407 (Hartree) Temperature= 371.227 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01697 0.01823 0.00134 -0.01092 -0.01879 0.00859 -1006.78507 -752.63963 -543.63770 0.13359 0.00000 0.00000 0.00000 1 + H -0.90988 -0.34577 -0.45514 -0.00005 0.00248 -0.00513 907.97805 467.21379 -1425.84674 -0.03302 0.00000 0.00000 0.00000 1 + H 0.42659 0.83548 -0.55180 0.00465 0.01380 -0.00966 1308.77576 1270.93298 -98.83160 -0.01786 0.00000 0.00000 0.00000 1 + H -0.26596 0.34394 1.01331 0.00795 -0.00276 -0.00052 1468.88540 -1850.43749 12.80645 -0.04022 0.00000 0.00000 0.00000 1 + H 0.72788 -0.82514 -0.01734 -0.00164 0.00522 0.00665 -2237.06932 1873.01966 1759.95409 -0.04249 0.00000 0.00000 0.00000 1 +5 +time= 65.000 (fs) Energy= -8.21473 (Hartree) Temperature= 523.723 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00501 0.00701 -0.00279 -0.00212 0.01373 0.00212 -1195.50915 -1122.11434 -412.39773 0.12742 0.00000 0.00000 0.00000 1 + H -0.90216 -0.34272 -0.47101 -0.00890 -0.00062 -0.00775 771.85719 304.72934 -1587.14395 -0.02529 0.00000 0.00000 0.00000 1 + H 0.44066 0.85219 -0.55657 -0.00335 -0.00239 0.00096 1406.84999 1671.23945 -476.96600 -0.04339 0.00000 0.00000 0.00000 1 + H -0.24865 0.32111 1.01417 0.00306 -0.00007 0.00139 1730.88610 -2283.49038 86.08560 -0.03783 0.00000 0.00000 0.00000 1 + H 0.70320 -0.80661 0.00463 0.01131 -0.01063 0.00326 -2467.98946 1852.97374 2196.51812 -0.02091 0.00000 0.00000 0.00000 1 +5 +time= 66.000 (fs) Energy= -8.21292 (Hartree) Temperature= 509.098 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00768 -0.00392 -0.00636 0.00444 0.03958 -0.00309 -1269.18006 -1093.57659 -356.97341 0.12000 0.00000 0.00000 0.00000 1 + H -0.89939 -0.34020 -0.49030 -0.01480 -0.00290 -0.00887 277.18692 252.51126 -1928.66259 -0.02065 0.00000 0.00000 0.00000 1 + H 0.45255 0.86757 -0.56040 -0.00979 -0.01539 0.00895 1189.25473 1538.29981 -383.10406 -0.06273 0.00000 0.00000 0.00000 1 + H -0.23034 0.29789 1.01621 -0.00215 0.00277 0.00304 1831.31361 -2321.15385 203.94926 -0.03462 0.00000 0.00000 0.00000 1 + H 0.68339 -0.79347 0.02880 0.02230 -0.02405 -0.00005 -1980.79774 1314.43400 2416.80462 -0.00199 0.00000 0.00000 0.00000 1 +5 +time= 67.000 (fs) Energy= -8.21120 (Hartree) Temperature= 381.484 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02014 -0.01085 -0.01011 0.01085 0.04882 -0.00610 -1246.09634 -693.08670 -375.76207 0.12021 0.00000 0.00000 0.00000 1 + H -0.90380 -0.33668 -0.51410 -0.01500 -0.00349 -0.00697 -441.30989 351.89092 -2379.52977 -0.02160 0.00000 0.00000 0.00000 1 + H 0.45977 0.87785 -0.55987 -0.01331 -0.02270 0.01302 722.30866 1027.45849 52.77857 -0.07162 0.00000 0.00000 0.00000 1 + H -0.21290 0.27836 1.01972 -0.00707 0.00511 0.00353 1743.91163 -1953.87512 350.95182 -0.03092 0.00000 0.00000 0.00000 1 + H 0.67460 -0.78971 0.05301 0.02455 -0.02769 -0.00348 -878.91987 375.17401 2421.19964 0.00394 0.00000 0.00000 0.00000 1 +5 +time= 68.000 (fs) Energy= -8.21112 (Hartree) Temperature= 300.910 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03152 -0.01179 -0.01456 0.01842 0.03997 -0.00607 -1137.51151 -93.57259 -444.35031 0.13137 0.00000 0.00000 0.00000 1 + H -0.91494 -0.33087 -0.54185 -0.00957 -0.00243 -0.00188 -1114.23666 581.27209 -2775.56510 -0.02771 0.00000 0.00000 0.00000 1 + H 0.46115 0.88097 -0.55333 -0.01374 -0.02406 0.01326 137.89583 312.07712 653.67080 -0.07017 0.00000 0.00000 0.00000 1 + H -0.19818 0.26525 1.02457 -0.01112 0.00642 0.00224 1472.04048 -1310.74495 485.14744 -0.02771 0.00000 0.00000 0.00000 1 + H 0.67857 -0.79561 0.07520 0.01611 -0.01982 -0.00751 397.33695 -589.50958 2218.66513 -0.00578 0.00000 0.00000 0.00000 1 +5 +time= 69.000 (fs) Energy= -8.21152 (Hartree) Temperature= 306.858 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04086 -0.00705 -0.01982 0.02420 0.01994 -0.00222 -933.87820 473.59466 -526.67028 0.14650 0.00000 0.00000 0.00000 1 + H -0.92954 -0.32221 -0.57121 -0.00130 -0.00057 0.00488 -1459.80385 865.37807 -2936.16737 -0.03649 0.00000 0.00000 0.00000 1 + H 0.45708 0.87625 -0.54078 -0.01100 -0.01953 0.00995 -407.76810 -472.26477 1255.43034 -0.05972 0.00000 0.00000 0.00000 1 + H -0.18756 0.25926 1.02999 -0.01403 0.00652 -0.00075 1061.28606 -598.74105 542.24410 -0.02647 0.00000 0.00000 0.00000 1 + H 0.69182 -0.80730 0.09322 0.00223 -0.00627 -0.01175 1325.26787 -1168.74709 1802.16021 -0.02381 0.00000 0.00000 0.00000 1 +5 +time= 70.000 (fs) Energy= -8.21087 (Hartree) Temperature= 312.283 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04731 0.00124 -0.02558 0.02495 -0.00386 0.00540 -644.99534 829.48081 -575.99975 0.15616 0.00000 0.00000 0.00000 1 + H -0.94292 -0.31110 -0.59868 0.00651 0.00113 0.01117 -1338.46156 1111.36327 -2747.06171 -0.04531 0.00000 0.00000 0.00000 1 + H 0.44947 0.86457 -0.52365 -0.00496 -0.00915 0.00328 -760.51997 -1167.84150 1713.18081 -0.04164 0.00000 0.00000 0.00000 1 + H -0.18191 0.25917 1.03468 -0.01576 0.00569 -0.00458 565.69551 -9.42140 468.83494 -0.02792 0.00000 0.00000 0.00000 1 + H 0.70816 -0.81942 0.10513 -0.01060 0.00622 -0.01515 1633.12094 -1212.80419 1191.61116 -0.04129 0.00000 0.00000 0.00000 1 +5 +time= 71.000 (fs) Energy= -8.20906 (Hartree) Temperature= 248.017 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05053 0.01014 -0.03100 0.02025 -0.02694 0.01556 -322.21384 889.90315 -542.09296 0.15598 0.00000 0.00000 0.00000 1 + H -0.95095 -0.29866 -0.62064 0.01164 0.00209 0.01538 -802.26184 1244.39761 -2195.26431 -0.05221 0.00000 0.00000 0.00000 1 + H 0.44159 0.84905 -0.50469 0.00382 0.00592 -0.00579 -787.57756 -1551.94793 1895.60598 -0.01865 0.00000 0.00000 0.00000 1 + H -0.18179 0.26260 1.03726 -0.01642 0.00444 -0.00797 11.73269 343.58314 257.97885 -0.03130 0.00000 0.00000 0.00000 1 + H 0.72154 -0.82781 0.10976 -0.01917 0.01444 -0.01696 1338.41729 -838.73562 462.50832 -0.05382 0.00000 0.00000 0.00000 1 +5 +time= 72.000 (fs) Energy= -8.20735 (Hartree) Temperature= 130.345 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05088 0.01657 -0.03486 0.01336 -0.04421 0.02490 -35.34166 642.88195 -385.62133 0.14856 0.00000 0.00000 0.00000 1 + H -0.95123 -0.28651 -0.63418 0.01311 0.00210 0.01664 -28.33297 1214.38748 -1354.09054 -0.05561 0.00000 0.00000 0.00000 1 + H 0.43760 0.83499 -0.48758 0.01264 0.02100 -0.01442 -399.30189 -1406.00169 1711.28876 0.00224 0.00000 0.00000 0.00000 1 + H -0.18774 0.26685 1.03684 -0.01613 0.00325 -0.00986 -594.98053 425.13602 -41.67204 -0.03490 0.00000 0.00000 0.00000 1 + H 0.72756 -0.83050 0.10696 -0.02284 0.01774 -0.01702 601.88894 -269.24479 -279.75889 -0.06029 0.00000 0.00000 0.00000 1 +5 +time= 73.000 (fs) Energy= -8.20771 (Hartree) Temperature= 59.116 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04916 0.01798 -0.03588 0.00951 -0.04806 0.02886 171.79013 140.63051 -101.59679 0.14094 0.00000 0.00000 0.00000 1 + H -0.94354 -0.27648 -0.63776 0.01066 0.00116 0.01467 769.30498 1003.11641 -358.81198 -0.05420 0.00000 0.00000 0.00000 1 + H 0.44133 0.82801 -0.47569 0.01663 0.02823 -0.01823 373.03559 -697.66673 1188.49878 0.01044 0.00000 0.00000 0.00000 1 + H -0.20017 0.26952 1.03336 -0.01501 0.00240 -0.00967 -1243.23278 266.42126 -347.99182 -0.03708 0.00000 0.00000 0.00000 1 + H 0.72384 -0.82767 0.09756 -0.02165 0.01614 -0.01537 -371.45267 283.75436 -940.36391 -0.06010 0.00000 0.00000 0.00000 1 +5 +time= 74.000 (fs) Energy= -8.21055 (Hartree) Temperature= 143.638 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04601 0.01322 -0.03327 0.01132 -0.03378 0.02519 315.38577 -475.72394 260.49883 0.13702 0.00000 0.00000 0.00000 1 + H -0.92952 -0.26999 -0.63172 0.00459 -0.00053 0.00960 1401.52552 648.94778 604.19365 -0.04753 0.00000 0.00000 0.00000 1 + H 0.45431 0.83077 -0.47034 0.01277 0.02290 -0.01492 1297.84443 275.28543 535.52691 0.00013 0.00000 0.00000 0.00000 1 + H -0.21906 0.26921 1.02750 -0.01313 0.00194 -0.00744 -1888.61350 -30.51611 -586.52676 -0.03734 0.00000 0.00000 0.00000 1 + H 0.71045 -0.82102 0.08292 -0.01542 0.00939 -0.01217 -1339.93344 664.93777 -1463.21329 -0.05228 0.00000 0.00000 0.00000 1 +5 +time= 75.000 (fs) Energy= -8.21343 (Hartree) Temperature= 349.112 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04143 0.00333 -0.02716 0.01526 -0.00565 0.01649 458.09710 -989.13131 610.71501 0.13298 0.00000 0.00000 0.00000 1 + H -0.91224 -0.26743 -0.61849 -0.00386 -0.00251 0.00226 1728.58787 256.13771 1323.46596 -0.03705 0.00000 0.00000 0.00000 1 + H 0.47459 0.84114 -0.46990 0.00345 0.00896 -0.00695 2028.00672 1037.13113 43.82510 -0.02290 0.00000 0.00000 0.00000 1 + H -0.24360 0.26616 1.02035 -0.01052 0.00169 -0.00380 -2454.05925 -304.85166 -714.88796 -0.03651 0.00000 0.00000 0.00000 1 + H 0.69029 -0.81340 0.06463 -0.00419 -0.00249 -0.00779 -2015.25804 762.06339 -1829.95396 -0.03652 0.00000 0.00000 0.00000 1 +5 +time= 76.000 (fs) Energy= -8.21376 (Hartree) Temperature= 495.530 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03499 -0.00864 -0.01846 0.01561 0.02592 0.00703 643.93139 -1196.56249 870.71684 0.12493 0.00000 0.00000 0.00000 1 + H -0.89557 -0.26788 -0.60220 -0.01201 -0.00397 -0.00542 1666.13916 -44.99409 1628.55751 -0.02625 0.00000 0.00000 0.00000 1 + H 0.49787 0.85420 -0.47103 -0.00630 -0.00576 0.00135 2328.04734 1306.43276 -112.64289 -0.04695 0.00000 0.00000 0.00000 1 + H -0.27227 0.26215 1.01315 -0.00719 0.00129 0.00019 -2867.57397 -401.91459 -719.83295 -0.03580 0.00000 0.00000 0.00000 1 + H 0.66915 -0.80875 0.04425 0.00998 -0.01741 -0.00300 -2113.92401 464.43611 -2037.64323 -0.01593 0.00000 0.00000 0.00000 1 +5 +time= 77.000 (fs) Energy= -8.21216 (Hartree) Temperature= 478.044 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02647 -0.01867 -0.00835 0.01174 0.04928 -0.00109 851.59291 -1003.48409 1010.49629 0.11762 0.00000 0.00000 0.00000 1 + H -0.88337 -0.26938 -0.58746 -0.01629 -0.00411 -0.01079 1220.69318 -150.06097 1474.26287 -0.01918 0.00000 0.00000 0.00000 1 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-417.66428 -0.03471 0.00000 0.00000 0.00000 1 + H 0.65087 -0.82577 0.00314 0.02236 -0.02962 0.00437 -334.42104 -1399.93440 -2019.26392 0.00254 0.00000 0.00000 0.00000 1 +5 +time= 79.000 (fs) Energy= -8.21222 (Hartree) Temperature= 394.930 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00469 -0.02098 0.01171 0.00417 0.04166 -0.01384 1149.93873 233.22543 968.45506 0.13354 0.00000 0.00000 0.00000 1 + H -0.87864 -0.26627 -0.57423 -0.00692 -0.00015 -0.00922 -73.08344 325.40424 348.19468 -0.02220 0.00000 0.00000 0.00000 1 + H 0.54526 0.87276 -0.45668 -0.01604 -0.02081 0.01068 924.41516 77.44149 927.68292 -0.06632 0.00000 0.00000 0.00000 1 + H -0.36496 0.26598 1.00078 0.00570 -0.00311 0.00497 -3021.01364 524.27148 -210.80936 -0.03361 0.00000 0.00000 0.00000 1 + H 0.65941 -0.84974 -0.01540 0.01310 -0.01757 0.00737 853.63685 -2397.16144 -1853.87193 -0.01141 0.00000 0.00000 0.00000 1 +5 +time= 80.000 (fs) Energy= -8.21282 (Hartree) Temperature= 470.058 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00755 -0.01254 0.01988 -0.00090 0.01731 -0.01739 1224.70897 844.13713 816.77957 0.14859 0.00000 0.00000 0.00000 1 + H -0.88227 -0.25870 -0.57626 0.00268 0.00248 -0.00453 -362.56631 756.69844 -203.53467 -0.02905 0.00000 0.00000 0.00000 1 + H 0.54715 0.86764 -0.44307 -0.01174 -0.01459 0.00794 189.43710 -512.16802 1360.69412 -0.05399 0.00000 0.00000 0.00000 1 + H -0.39198 0.27409 1.00013 0.01005 -0.00518 0.00354 -2701.43420 810.36540 -64.83451 -0.03326 0.00000 0.00000 0.00000 1 + H 0.67497 -0.87812 -0.03137 -0.00009 -0.00001 0.01041 1555.96366 -2838.29474 -1597.11961 -0.03228 0.00000 0.00000 0.00000 1 +5 +time= 81.000 (fs) Energy= -8.21160 (Hartree) Temperature= 493.569 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01996 -0.00067 0.02595 -0.01021 -0.01012 -0.01687 1241.11761 1186.60688 606.94255 0.15594 0.00000 0.00000 0.00000 1 + H -0.88444 -0.24721 -0.58196 0.01106 0.00442 -0.00004 -217.28047 1149.13438 -569.20737 -0.03607 0.00000 0.00000 0.00000 1 + H 0.54341 0.85797 -0.42690 -0.00376 -0.00285 0.00232 -374.10795 -967.24962 1617.36286 -0.03458 0.00000 0.00000 0.00000 1 + H -0.41400 0.28234 0.99981 0.01378 -0.00690 0.00156 -2202.51370 825.35923 -31.57758 -0.03463 0.00000 0.00000 0.00000 1 + H 0.69070 -0.90396 -0.04369 -0.01092 0.01546 0.01298 1573.04966 -2584.12036 -1231.64790 -0.05067 0.00000 0.00000 0.00000 1 +5 +time= 82.000 (fs) Energy= -8.20900 (Hartree) Temperature= 391.445 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03150 0.01115 0.02979 -0.02226 -0.03523 -0.01248 1153.70301 1182.06366 384.53284 0.15320 0.00000 0.00000 0.00000 1 + H -0.88167 -0.23317 -0.58924 0.01617 0.00532 0.00293 277.49987 1404.37436 -728.14058 -0.04127 0.00000 0.00000 0.00000 1 + H 0.53730 0.84717 -0.41106 0.00657 0.01240 -0.00511 -610.83194 -1079.50393 1583.75591 -0.01196 0.00000 0.00000 0.00000 1 + H -0.42982 0.28755 0.99872 0.01642 -0.00789 -0.00000 -1581.47461 520.78850 -109.16059 -0.03727 0.00000 0.00000 0.00000 1 + H 0.70061 -0.92196 -0.05119 -0.01696 0.02535 0.01456 991.08893 -1799.43023 -750.80353 -0.06270 0.00000 0.00000 0.00000 1 +5 +time= 83.000 (fs) Energy= -8.20696 (Hartree) Temperature= 210.272 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04069 0.01951 0.03181 -0.03227 -0.05158 -0.00736 919.21894 835.55729 201.66309 0.14519 0.00000 0.00000 0.00000 1 + H -0.87237 -0.21849 -0.59642 0.01720 0.00512 0.00381 929.90133 1467.72988 -718.13303 -0.04311 0.00000 0.00000 0.00000 1 + H 0.53295 0.84040 -0.39900 0.01551 0.02526 -0.01111 -435.37504 -677.12858 1206.33853 0.00533 0.00000 0.00000 0.00000 1 + H -0.43906 0.28684 0.99631 0.01756 -0.00788 -0.00037 -924.16541 -70.95118 -241.42582 -0.03960 0.00000 0.00000 0.00000 1 + H 0.70073 -0.92957 -0.05287 -0.01812 0.02896 0.01491 12.09104 -761.04006 -167.41612 -0.06781 0.00000 0.00000 0.00000 1 +5 +time= 84.000 (fs) Energy= -8.20754 (Hartree) Temperature= 94.101 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04612 0.02183 0.03263 -0.03482 -0.05139 -0.00582 542.68013 232.46794 82.42701 0.13908 0.00000 0.00000 0.00000 1 + H -0.85700 -0.20514 -0.60263 0.01408 0.00394 0.00240 1536.77070 1334.70246 -621.61848 -0.04062 0.00000 0.00000 0.00000 1 + H 0.53377 0.84214 -0.39325 0.01835 0.02799 -0.01163 82.46203 174.23806 574.63663 0.00711 0.00000 0.00000 0.00000 1 + H -0.44213 0.27832 0.99281 0.01694 -0.00679 0.00085 -307.42178 -851.62260 -349.19895 -0.04010 0.00000 0.00000 0.00000 1 + H 0.68946 -0.92684 -0.04808 -0.01465 0.02613 0.01405 -1127.50635 272.65677 479.21022 -0.06548 0.00000 0.00000 0.00000 1 +5 +time= 85.000 (fs) Energy= -8.21036 (Hartree) Temperature= 156.638 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04709 0.01738 0.03263 -0.02936 -0.03212 -0.00878 97.21146 -445.53394 -0.65548 0.13600 0.00000 0.00000 0.00000 1 + H -0.83764 -0.19444 -0.60827 0.00729 0.00201 -0.00115 1935.68761 1070.04020 -564.02574 -0.03402 0.00000 0.00000 0.00000 1 + H 0.54063 0.85305 -0.39380 0.01388 0.01841 -0.00578 685.51598 1090.91086 -54.69440 -0.00897 0.00000 0.00000 0.00000 1 + H -0.43989 0.26177 0.98915 0.01458 -0.00473 0.00353 224.28928 -1655.34580 -366.60741 -0.03853 0.00000 0.00000 0.00000 1 + H 0.66788 -0.91586 -0.03691 -0.00648 0.01633 0.01203 -2158.05029 1098.13853 1116.51140 -0.05448 0.00000 0.00000 0.00000 1 +5 +time= 86.000 (fs) Energy= -8.21238 (Hartree) Temperature= 322.050 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04395 0.00779 0.03160 -0.02090 -0.00017 -0.01288 -314.50274 -958.74169 -102.76392 0.13001 0.00000 0.00000 0.00000 1 + H -0.81750 -0.18647 -0.61515 -0.00180 -0.00025 -0.00611 2014.85245 797.06165 -687.96523 -0.02525 0.00000 0.00000 0.00000 1 + H 0.55147 0.86932 -0.39784 0.00571 0.00254 0.00293 1083.78001 1627.00595 -404.32711 -0.03414 0.00000 0.00000 0.00000 1 + H -0.43334 0.23903 0.98656 0.01085 -0.00197 0.00688 654.95082 -2273.55499 -258.44187 -0.03596 0.00000 0.00000 0.00000 1 + H 0.64010 -0.90054 -0.02040 0.00602 -0.00017 0.00908 -2777.54182 1531.96182 1650.72988 -0.03467 0.00000 0.00000 0.00000 1 +5 +time= 87.000 (fs) Energy= -8.21167 (Hartree) Temperature= 399.255 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03765 -0.00331 0.02905 -0.01426 0.03282 -0.01523 -629.98869 -1110.07619 -254.42829 0.11894 0.00000 0.00000 0.00000 1 + H -0.80041 -0.18005 -0.62605 -0.01057 -0.00234 -0.01074 1709.00172 642.47265 -1089.72070 -0.01752 0.00000 0.00000 0.00000 1 + H 0.56291 0.88546 -0.40143 -0.00178 -0.01206 0.01044 1144.42966 1614.12008 -358.68903 -0.05682 0.00000 0.00000 0.00000 1 + H -0.42367 0.21376 0.98639 0.00645 0.00102 0.00962 966.84155 -2527.19460 -16.85786 -0.03360 0.00000 0.00000 0.00000 1 + H 0.61291 -0.88669 -0.00031 0.02003 -0.01939 0.00583 -2719.53283 1384.51636 2009.66939 -0.01101 0.00000 0.00000 0.00000 1 +5 +time= 88.000 (fs) Energy= -8.21003 (Hartree) Temperature= 336.074 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02914 -0.01162 0.02460 -0.00902 0.05323 -0.01554 -850.90625 -831.31414 -445.77697 0.11128 0.00000 0.00000 0.00000 1 + H -0.79003 -0.17327 -0.64356 -0.01572 -0.00379 -0.01259 1037.42556 677.39963 -1751.16480 -0.01399 0.00000 0.00000 0.00000 1 + H 0.57195 0.89720 -0.40115 -0.00651 -0.02150 0.01490 903.98949 1173.58419 28.45165 -0.07016 0.00000 0.00000 0.00000 1 + H -0.41235 0.19035 0.98971 0.00224 0.00369 0.01034 1131.81255 -2340.85451 331.55986 -0.03173 0.00000 0.00000 0.00000 1 + H 0.59389 -0.88088 0.02149 0.02889 -0.03157 0.00286 -1901.31346 581.47976 2179.90518 0.00461 0.00000 0.00000 0.00000 1 +5 +time= 89.000 (fs) Energy= -8.21047 (Hartree) Temperature= 290.860 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01917 -0.01387 0.01808 -0.00223 0.05167 -0.01415 -997.22773 -224.82657 -651.42022 0.11714 0.00000 0.00000 0.00000 1 + H -0.78841 -0.16445 -0.66875 -0.01520 -0.00441 -0.00988 162.58773 882.57213 -2519.17522 -0.01615 0.00000 0.00000 0.00000 1 + H 0.57678 0.90227 -0.39490 -0.00808 -0.02485 0.01608 482.87344 507.16943 624.90354 -0.07245 0.00000 0.00000 0.00000 1 + H -0.40092 0.17255 0.99675 -0.00111 0.00553 0.00806 1143.21080 -1780.47201 704.01776 -0.03036 0.00000 0.00000 0.00000 1 + H 0.58801 -0.88672 0.04341 0.02655 -0.02789 -0.00013 -588.62297 -584.42763 2191.95221 0.00182 0.00000 0.00000 0.00000 1 +5 +time= 90.000 (fs) Energy= -8.21258 (Hartree) Temperature= 387.207 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00855 -0.00924 0.00961 0.00484 0.03143 -0.01016 -1061.64197 463.29603 -847.37074 0.13434 0.00000 0.00000 0.00000 1 + H -0.79477 -0.15301 -0.70028 -0.00975 -0.00432 -0.00305 -636.70477 1143.39525 -3152.36367 -0.02319 0.00000 0.00000 0.00000 1 + H 0.57714 0.89985 -0.38203 -0.00652 -0.02222 0.01419 36.36276 -242.25884 1286.84861 -0.06460 0.00000 0.00000 0.00000 1 + H -0.39049 0.16214 1.00646 -0.00336 0.00634 0.00289 1043.18174 -1040.84986 970.56868 -0.03015 0.00000 0.00000 0.00000 1 + H 0.59469 -0.90161 0.06402 0.01479 -0.01122 -0.00390 668.71917 -1488.34380 2061.19070 -0.01640 0.00000 0.00000 0.00000 1 +5 +time= 91.000 (fs) Energy= -8.21354 (Hartree) Temperature= 525.792 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00179 0.00048 -0.00042 0.00792 0.00382 -0.00318 -1034.33949 971.87524 -1003.20460 0.15104 0.00000 0.00000 0.00000 1 + H -0.80586 -0.13990 -0.73454 -0.00218 -0.00377 0.00553 -1108.75565 1311.33080 -3426.32420 -0.03283 0.00000 0.00000 0.00000 1 + H 0.57441 0.89021 -0.36320 -0.00175 -0.01387 0.00959 -273.00374 -963.42319 1882.89158 -0.04842 0.00000 0.00000 0.00000 1 + H -0.38155 0.15858 1.01653 -0.00478 0.00624 -0.00384 893.78330 -356.21890 1007.68362 -0.03185 0.00000 0.00000 0.00000 1 + H 0.60883 -0.91833 0.08170 0.00079 0.00760 -0.00813 1413.22995 -1672.24830 1767.95996 -0.03794 0.00000 0.00000 0.00000 1 +5 +time= 92.000 (fs) Energy= -8.21211 (Hartree) Temperature= 548.627 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01127 0.01199 -0.01123 0.00565 -0.02290 0.00590 -947.93959 1151.19450 -1080.78437 0.15861 0.00000 0.00000 0.00000 1 + H -0.81749 -0.12700 -0.76682 0.00470 -0.00297 0.01309 -1163.18170 1289.99273 -3227.59930 -0.04253 0.00000 0.00000 0.00000 1 + H 0.57139 0.87529 -0.34016 0.00587 -0.00085 0.00305 -302.72775 -1492.02673 2303.58583 -0.02686 0.00000 0.00000 0.00000 1 + H -0.37436 0.15967 1.02416 -0.00592 0.00561 -0.01019 719.53189 109.57521 762.21417 -0.03502 0.00000 0.00000 0.00000 1 + H 0.62398 -0.92978 0.09484 -0.01028 0.02113 -0.01183 1515.67519 -1144.69519 1314.13352 -0.05420 0.00000 0.00000 0.00000 1 +5 +time= 93.000 (fs) Energy= -8.20948 (Hartree) Temperature= 426.799 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01994 0.02173 -0.02171 0.00093 -0.04347 0.01474 -866.70957 974.21420 -1048.09509 0.15687 0.00000 0.00000 0.00000 1 + H -0.82624 -0.11638 -0.79264 0.00920 -0.00207 0.01777 -874.40081 1061.83852 -2582.00425 -0.05003 0.00000 0.00000 0.00000 1 + H 0.57185 0.85903 -0.31542 0.01415 0.01319 -0.00367 46.76777 -1626.25793 2474.72727 -0.00588 0.00000 0.00000 0.00000 1 + H -0.36944 0.16267 1.02690 -0.00724 0.00483 -0.01440 491.67305 300.12099 274.52595 -0.03801 0.00000 0.00000 0.00000 1 + H 0.63474 -0.93171 0.10232 -0.01696 0.02752 -0.01432 1075.46220 -193.52185 747.96800 -0.06295 0.00000 0.00000 0.00000 1 +5 +time= 94.000 (fs) Energy= -8.20802 (Hartree) Temperature= 267.553 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02830 0.02670 -0.03069 -0.00066 -0.05198 0.02041 -836.30256 497.24400 -897.62446 0.15168 0.00000 0.00000 0.00000 1 + H -0.83019 -0.10975 -0.80886 0.01052 -0.00123 0.01871 -395.02697 663.11165 -1622.50958 -0.05359 0.00000 0.00000 0.00000 1 + H 0.57959 0.84621 -0.29147 0.01851 0.02179 -0.00814 773.62498 -1282.12422 2394.67050 0.00533 0.00000 0.00000 0.00000 1 + H -0.36779 0.16507 1.02347 -0.00893 0.00417 -0.01544 165.20467 239.27588 -342.66922 -0.03903 0.00000 0.00000 0.00000 1 + H 0.63746 -0.92309 0.10369 -0.01930 0.02719 -0.01536 271.79731 862.67177 136.37953 -0.06439 0.00000 0.00000 0.00000 1 +5 +time= 95.000 (fs) Energy= -8.20911 (Hartree) Temperature= 217.463 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03671 0.02522 -0.03727 0.00504 -0.04395 0.02169 -841.07686 -148.17039 -657.64258 0.14782 0.00000 0.00000 0.00000 1 + H -0.82897 -0.10802 -0.81435 0.00840 -0.00058 0.01562 122.15488 173.48389 -548.50984 -0.05226 0.00000 0.00000 0.00000 1 + H 0.59648 0.83978 -0.26988 0.01489 0.02018 -0.00919 1688.88430 -643.57402 2158.74600 0.00026 0.00000 0.00000 0.00000 1 + H -0.37054 0.16521 1.01399 -0.01090 0.00377 -0.01308 -275.18446 14.62645 -948.22384 -0.03736 0.00000 0.00000 0.00000 1 + H 0.63066 -0.90533 0.09905 -0.01728 0.02050 -0.01484 -679.36604 1775.42929 -463.81124 -0.05847 0.00000 0.00000 0.00000 1 +5 +time= 96.000 (fs) Energy= -8.21127 (Hartree) Temperature= 307.946 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04475 0.01758 -0.04107 0.01598 -0.02136 0.02006 -803.85648 -764.79738 -380.21606 0.14303 0.00000 0.00000 0.00000 1 + H -0.82341 -0.11089 -0.81027 0.00306 -0.00015 0.00875 555.07609 -287.55884 408.14315 -0.04628 0.00000 0.00000 0.00000 1 + H 0.62095 0.83894 -0.25086 0.00430 0.01043 -0.00800 2447.47578 -83.95545 1901.81196 -0.01827 0.00000 0.00000 0.00000 1 + H -0.37850 0.16289 0.99990 -0.01281 0.00363 -0.00792 -795.77551 -232.76571 -1408.73499 -0.03382 0.00000 0.00000 0.00000 1 + H 0.61550 -0.88173 0.08896 -0.01041 0.00737 -0.01268 -1515.88325 2359.71274 -1009.05876 -0.04465 0.00000 0.00000 0.00000 1 +5 +time= 97.000 (fs) Energy= -8.21172 (Hartree) Temperature= 402.667 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05121 0.00606 -0.04217 0.02550 0.00881 0.01772 -645.88341 -1151.49789 -110.16523 0.13210 0.00000 0.00000 0.00000 1 + H -0.81540 -0.11680 -0.79999 -0.00431 0.00017 -0.00066 801.88197 -590.45809 1027.71201 -0.03749 0.00000 0.00000 0.00000 1 + H 0.64858 0.84029 -0.23386 -0.00818 -0.00112 -0.00649 2762.17796 135.47420 1700.70269 -0.04067 0.00000 0.00000 0.00000 1 + H -0.39187 0.15939 0.98372 -0.01414 0.00353 -0.00133 -1336.64149 -349.42951 -1618.05384 -0.03025 0.00000 0.00000 0.00000 1 + H 0.59609 -0.85736 0.07444 0.00125 -0.01143 -0.00903 -1941.21060 2437.11787 -1451.45506 -0.02368 0.00000 0.00000 0.00000 1 +5 +time= 98.000 (fs) Energy= -8.20970 (Hartree) Temperature= 359.850 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05476 -0.00570 -0.04084 0.02917 0.03740 0.01578 -355.21685 -1175.79456 133.21085 0.11667 0.00000 0.00000 0.00000 1 + H -0.80761 -0.12320 -0.78831 -0.01112 0.00064 -0.00986 778.66520 -640.61160 1167.55734 -0.02905 0.00000 0.00000 0.00000 1 + H 0.67412 0.84054 -0.21831 -0.01817 -0.00974 -0.00562 2554.94369 24.60251 1555.06814 -0.05835 0.00000 0.00000 0.00000 1 + H -0.41039 0.15706 0.96851 -0.01427 0.00304 0.00466 -1852.39805 -233.06709 -1520.96227 -0.02815 0.00000 0.00000 0.00000 1 + H 0.57909 -0.83910 0.05711 0.01452 -0.03128 -0.00474 -1700.35945 1826.02997 -1733.38386 -0.00112 0.00000 0.00000 0.00000 1 +5 +time= 99.000 (fs) Energy= -8.20789 (Hartree) Temperature= 218.857 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05465 -0.01386 -0.03734 0.02877 0.05318 0.01407 11.44382 -816.01552 350.07842 0.10765 0.00000 0.00000 0.00000 1 + H -0.80282 -0.12723 -0.77997 -0.01399 0.00152 -0.01526 478.88866 -402.98231 834.50643 -0.02428 0.00000 0.00000 0.00000 1 + H 0.69326 0.83807 -0.20398 -0.02379 -0.01385 -0.00542 1913.69413 -246.85970 1432.29266 -0.06702 0.00000 0.00000 0.00000 1 + H -0.43356 0.15831 0.95704 -0.01264 0.00171 0.00804 -2316.95470 124.53629 -1147.32669 -0.02779 0.00000 0.00000 0.00000 1 + H 0.57165 -0.83412 0.03887 0.02180 -0.04245 -0.00123 -744.29391 498.35799 -1824.41134 0.01145 0.00000 0.00000 0.00000 1 +5 +time= 100.000 (fs) Energy= -8.20909 (Hartree) Temperature= 173.944 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05074 -0.01574 -0.03191 0.02786 0.04838 0.01168 391.29100 -187.93621 542.33121 0.11439 0.00000 0.00000 0.00000 1 + H -0.80232 -0.12644 -0.77781 -0.01096 0.00282 -0.01462 49.67478 79.09742 215.51231 -0.02500 0.00000 0.00000 0.00000 1 + H 0.70328 0.83285 -0.19101 -0.02459 -0.01341 -0.00566 1001.94524 -521.57559 1297.73647 -0.06570 0.00000 0.00000 0.00000 1 + H -0.46035 0.16447 0.95085 -0.00905 -0.00057 0.00777 -2679.64950 616.08535 -619.38481 -0.02873 0.00000 0.00000 0.00000 1 + H 0.57753 -0.84596 0.02134 0.01692 -0.03711 0.00103 588.79552 -1184.21291 -1752.54822 0.00504 0.00000 0.00000 0.00000 1 +5 +time= 101.000 (fs) Energy= -8.21200 (Hartree) Temperature= 316.373 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04312 -0.01104 -0.02485 0.02454 0.02678 0.00804 761.39799 469.80902 706.24451 0.13239 0.00000 0.00000 0.00000 1 + H -0.80469 -0.11969 -0.78172 -0.00318 0.00421 -0.00886 -236.37590 674.78248 -390.37522 -0.03042 0.00000 0.00000 0.00000 1 + H 0.70373 0.82560 -0.17968 -0.02045 -0.00853 -0.00622 44.57138 -725.27845 1132.79254 -0.05509 0.00000 0.00000 0.00000 1 + H -0.48907 0.17491 0.94962 -0.00385 -0.00342 0.00432 -2871.76533 1044.77364 -123.20963 -0.03095 0.00000 0.00000 0.00000 1 + H 0.59428 -0.87151 0.00546 0.00311 -0.01898 0.00286 1674.79478 -2554.50940 -1587.97229 -0.01593 0.00000 0.00000 0.00000 1 +5 +time= 102.000 (fs) Energy= -8.21325 (Hartree) Temperature= 502.655 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03213 -0.00185 -0.01657 0.01469 -0.00107 0.00405 1098.69550 919.29359 828.02729 0.14875 0.00000 0.00000 0.00000 1 + H -0.80627 -0.10749 -0.78911 0.00593 0.00518 -0.00116 -158.61894 1220.07481 -739.49120 -0.03790 0.00000 0.00000 0.00000 1 + H 0.69645 0.81753 -0.17054 -0.01150 0.00061 -0.00705 -727.75521 -806.93467 913.85296 -0.03697 0.00000 0.00000 0.00000 1 + H -0.51734 0.18706 0.95138 0.00210 -0.00618 -0.00066 -2827.08331 1214.49507 176.78324 -0.03471 0.00000 0.00000 0.00000 1 + H 0.61490 -0.90301 -0.00814 -0.01113 0.00147 0.00487 2062.23741 -3150.52117 -1359.88156 -0.03918 0.00000 0.00000 0.00000 1 +5 +time= 103.000 (fs) Energy= -8.21177 (Hartree) Temperature= 558.667 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01877 0.00846 -0.00758 -0.00108 -0.02717 0.00086 1336.02864 1030.73498 899.11168 0.15565 0.00000 0.00000 0.00000 1 + H -0.80318 -0.09158 -0.79654 0.01323 0.00543 0.00546 309.21546 1590.87085 -742.73209 -0.04445 0.00000 0.00000 0.00000 1 + H 0.68527 0.81092 -0.16433 0.00073 0.01259 -0.00800 -1118.30133 -661.08736 620.63764 -0.01512 0.00000 0.00000 0.00000 1 + H -0.54282 0.19732 0.95337 0.00781 -0.00820 -0.00522 -2547.97092 1026.06066 198.20116 -0.03943 0.00000 0.00000 0.00000 1 + H 0.63180 -0.93264 -0.01880 -0.02065 0.01735 0.00687 1690.20472 -2962.38045 -1066.36381 -0.05665 0.00000 0.00000 0.00000 1 +5 +time= 104.000 (fs) Energy= -8.20935 (Hartree) Temperature= 459.090 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00485 0.01637 0.00167 -0.01675 -0.04564 -0.00151 1392.81189 791.03587 924.84459 0.15469 0.00000 0.00000 0.00000 1 + H -0.79297 -0.07428 -0.80106 0.01698 0.00489 0.00925 1021.29022 1730.61483 -451.68696 -0.04774 0.00000 0.00000 0.00000 1 + H 0.67505 0.80923 -0.16184 0.01202 0.02308 -0.00836 -1021.53045 -168.60710 249.43886 0.00293 0.00000 0.00000 0.00000 1 + H -0.56385 0.20227 0.95300 0.01233 -0.00909 -0.00789 -2102.40735 495.19007 -36.58190 -0.04340 0.00000 0.00000 0.00000 1 + H 0.63915 -0.95499 -0.02586 -0.02457 0.02679 0.00849 734.30656 -2235.61781 -705.58781 -0.06647 0.00000 0.00000 0.00000 1 +5 +time= 105.000 (fs) Energy= -8.20868 (Hartree) Temperature= 327.428 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00758 0.01911 0.01083 -0.02481 -0.05046 -0.00436 1243.09847 273.96543 915.74544 0.15232 0.00000 0.00000 0.00000 1 + H -0.77520 -0.05785 -0.80105 0.01666 0.00369 0.00957 1776.64376 1642.66327 0.84553 -0.04640 0.00000 0.00000 0.00000 1 + H 0.66995 0.81562 -0.16349 0.01677 0.02575 -0.00689 -510.20365 638.92547 -164.69164 0.00793 0.00000 0.00000 0.00000 1 + H -0.57961 0.19946 0.94872 0.01484 -0.00877 -0.00784 -1575.93375 -280.95959 -427.60335 -0.04489 0.00000 0.00000 0.00000 1 + H 0.63359 -0.96745 -0.02876 -0.02350 0.02977 0.00947 -555.85297 -1245.44292 -290.35031 -0.06896 0.00000 0.00000 0.00000 1 +5 +time= 106.000 (fs) Energy= -8.21060 (Hartree) Temperature= 312.246 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01712 0.01543 0.01954 -0.02267 -0.03862 -0.00838 953.15590 -368.00331 871.31195 0.15130 0.00000 0.00000 0.00000 1 + H -0.75110 -0.04394 -0.79658 0.01250 0.00211 0.00644 2409.76998 1390.99902 446.18365 -0.04036 0.00000 0.00000 0.00000 1 + H 0.67123 0.83036 -0.16879 0.01303 0.01783 -0.00290 128.36762 1473.59036 -529.95011 -0.00378 0.00000 0.00000 0.00000 1 + H -0.58993 0.18800 0.94033 0.01486 -0.00731 -0.00490 -1032.36655 -1145.94908 -839.47699 -0.04323 0.00000 0.00000 0.00000 1 + H 0.61459 -0.96958 -0.02726 -0.01778 0.02594 0.00967 -1899.69841 -212.99748 150.12441 -0.06393 0.00000 0.00000 0.00000 1 +5 +time= 107.000 (fs) Energy= -8.21290 (Hartree) Temperature= 417.051 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02357 0.00614 0.02733 -0.01498 -0.01334 -0.01268 645.48831 -929.30411 779.37560 0.14689 0.00000 0.00000 0.00000 1 + H -0.72299 -0.03301 -0.78952 0.00532 0.00050 0.00039 2811.57274 1093.62329 706.23140 -0.03114 0.00000 0.00000 0.00000 1 + H 0.67680 0.84986 -0.17608 0.00464 0.00341 0.00275 556.27450 1950.32212 -729.31391 -0.02627 0.00000 0.00000 0.00000 1 + H -0.59507 0.16893 0.92896 0.01232 -0.00488 0.00054 -514.35741 -1906.96085 -1137.32015 -0.03913 0.00000 0.00000 0.00000 1 + H 0.58471 -0.96295 -0.02156 -0.00736 0.01432 0.00895 -2988.18911 662.94510 569.61122 -0.05034 0.00000 0.00000 0.00000 1 +5 +time= 108.000 (fs) Energy= -8.21272 (Hartree) Temperature= 486.027 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02771 -0.00605 0.03365 -0.00857 0.01868 -0.01597 413.95640 -1218.74083 632.12251 0.13370 0.00000 0.00000 0.00000 1 + H -0.69394 -0.02417 -0.78321 -0.00316 -0.00083 -0.00706 2904.73694 883.92226 631.12826 -0.02163 0.00000 0.00000 0.00000 1 + H 0.68295 0.86870 -0.18296 -0.00312 -0.01094 0.00833 615.49984 1883.72695 -688.45155 -0.04953 0.00000 0.00000 0.00000 1 + H -0.59584 0.14512 0.91691 0.00775 -0.00181 0.00736 -77.03963 -2381.67435 -1205.04519 -0.03414 0.00000 0.00000 0.00000 1 + H 0.54951 -0.95161 -0.01240 0.00702 -0.00502 0.00731 -3519.68936 1133.54901 915.96439 -0.02839 0.00000 0.00000 0.00000 1 +5 +time= 109.000 (fs) Energy= -8.20974 (Hartree) Temperature= 386.528 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03044 -0.01722 0.03802 -0.00633 0.04847 -0.01817 272.52613 -1117.55246 436.99624 0.11505 0.00000 0.00000 0.00000 1 + H -0.66750 -0.01551 -0.78167 -0.01046 -0.00186 -0.01328 2643.95829 866.15881 154.58705 -0.01498 0.00000 0.00000 0.00000 1 + H 0.68652 0.88238 -0.18704 -0.00746 -0.02103 0.01261 356.58056 1368.55376 -407.28892 -0.06616 0.00000 0.00000 0.00000 1 + H -0.59385 0.12064 0.90719 0.00245 0.00137 0.01363 199.23038 -2447.63052 -971.50008 -0.02964 0.00000 0.00000 0.00000 1 + H 0.51672 -0.94251 -0.00093 0.02167 -0.02680 0.00516 -3279.43423 909.61223 1147.12459 -0.00427 0.00000 0.00000 0.00000 1 +5 +time= 110.000 (fs) Energy= -8.20722 (Hartree) Temperature= 185.887 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03223 -0.02337 0.04010 -0.00612 0.06281 -0.01999 179.44041 -614.67920 208.05824 0.10400 0.00000 0.00000 0.00000 1 + H -0.64687 -0.00475 -0.78819 -0.01414 -0.00286 -0.01533 2063.31483 1075.77771 -652.73668 -0.01316 0.00000 0.00000 0.00000 1 + H 0.68575 0.88873 -0.18643 -0.00783 -0.02536 0.01510 -76.56431 634.44544 60.16190 -0.07261 0.00000 0.00000 0.00000 1 + H -0.59131 0.09985 0.90265 -0.00171 0.00402 0.01697 254.22930 -2079.21707 -453.86418 -0.02652 0.00000 0.00000 0.00000 1 + H 0.49394 -0.94360 0.01155 0.02965 -0.03840 0.00322 -2278.22522 -108.48366 1247.78588 0.00829 0.00000 0.00000 0.00000 1 +5 +time= 111.000 (fs) Energy= -8.20815 (Hartree) Temperature= 111.934 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03321 -0.02191 0.03964 -0.00586 0.05239 -0.02110 98.36917 146.31610 -46.55874 0.11029 0.00000 0.00000 0.00000 1 + H -0.63374 0.00960 -0.80398 -0.01328 -0.00412 -0.01188 1313.00660 1434.34192 -1579.19244 -0.01629 0.00000 0.00000 0.00000 1 + H 0.68058 0.88758 -0.18012 -0.00444 -0.02358 0.01564 -516.58744 -114.64067 631.79916 -0.06786 0.00000 0.00000 0.00000 1 + H -0.59015 0.08603 0.90475 -0.00316 0.00565 0.01563 115.44961 -1381.83759 209.98006 -0.02578 0.00000 0.00000 0.00000 1 + H 0.48521 -0.95859 0.02389 0.02659 -0.03015 0.00168 -872.95009 -1499.42356 1234.54280 -0.00035 0.00000 0.00000 0.00000 1 +5 +time= 112.000 (fs) Energy= -8.21079 (Hartree) Temperature= 247.229 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03342 -0.01309 0.03645 -0.00814 0.02316 -0.01981 20.52261 881.87015 -319.02067 0.12768 0.00000 0.00000 0.00000 1 + H -0.62767 0.02709 -0.82747 -0.00900 -0.00550 -0.00423 607.22408 1748.99218 -2348.91972 -0.02301 0.00000 0.00000 0.00000 1 + H 0.67271 0.88000 -0.16795 0.00249 -0.01575 0.01424 -787.45502 -758.34856 1216.63691 -0.05276 0.00000 0.00000 0.00000 1 + H -0.59108 0.08017 0.91270 -0.00161 0.00619 0.00968 -92.42760 -586.30685 794.61823 -0.02838 0.00000 0.00000 0.00000 1 + H 0.48904 -0.98326 0.03521 0.01615 -0.00798 0.00008 383.57243 -2466.53840 1132.32789 -0.02354 0.00000 0.00000 0.00000 1 +5 +time= 113.000 (fs) Energy= -8.21159 (Hartree) Temperature= 406.961 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03266 0.00009 0.03060 -0.01555 -0.01101 -0.01552 -75.91702 1317.89660 -585.34325 0.14259 0.00000 0.00000 0.00000 1 + H -0.62664 0.04526 -0.85489 -0.00342 -0.00656 0.00471 102.47561 1817.29544 -2741.17934 -0.03137 0.00000 0.00000 0.00000 1 + H 0.66544 0.86805 -0.15062 0.01218 -0.00303 0.01128 -726.75192 -1194.38529 1733.48001 -0.03049 0.00000 0.00000 0.00000 1 + H -0.59341 0.08074 0.92357 0.00167 0.00597 0.00122 -233.53942 57.70875 1087.39715 -0.03383 0.00000 0.00000 0.00000 1 + H 0.50021 -1.00846 0.04474 0.00502 0.01465 -0.00176 1116.72071 -2520.09897 952.19430 -0.04690 0.00000 0.00000 0.00000 1 +5 +time= 114.000 (fs) Energy= -8.21005 (Hartree) Temperature= 417.107 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03019 0.01336 0.02251 -0.02513 -0.03916 -0.00965 -246.78789 1327.02600 -808.69496 0.14932 0.00000 0.00000 0.00000 1 + H -0.62836 0.06075 -0.88157 0.00163 -0.00686 0.01222 -171.50741 1548.84972 -2668.05037 -0.03921 0.00000 0.00000 0.00000 1 + H 0.66312 0.85516 -0.12931 0.02191 0.01057 0.00783 -232.71992 -1289.13574 2130.15638 -0.00795 0.00000 0.00000 0.00000 1 + H -0.59598 0.08480 0.93346 0.00480 0.00538 -0.00693 -257.03555 405.97350 988.95971 -0.03983 0.00000 0.00000 0.00000 1 + H 0.51279 -1.02590 0.05181 -0.00328 0.03001 -0.00353 1258.29413 -1744.42344 707.26916 -0.06232 0.00000 0.00000 0.00000 1 +5 +time= 115.000 (fs) Energy= -8.20870 (Hartree) Temperature= 320.730 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02485 0.02275 0.01289 -0.02967 -0.05333 -0.00432 -533.95828 938.97578 -961.93362 0.15208 0.00000 0.00000 0.00000 1 + H -0.63110 0.07060 -0.90336 0.00503 -0.00623 0.01661 -273.94542 985.66353 -2179.32290 -0.04449 0.00000 0.00000 0.00000 1 + H 0.66975 0.84522 -0.10529 0.02642 0.01811 0.00520 663.32034 -994.36393 2402.66740 0.00469 0.00000 0.00000 0.00000 1 + H -0.59802 0.08925 0.93881 0.00635 0.00468 -0.01257 -203.44430 444.99078 535.31739 -0.04359 0.00000 0.00000 0.00000 1 + H 0.52194 -1.03083 0.05601 -0.00821 0.03672 -0.00496 914.37597 -492.59143 420.58237 -0.06869 0.00000 0.00000 0.00000 1 +5 +time= 116.000 (fs) Energy= -8.20983 (Hartree) Temperature= 298.008 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01582 0.02576 0.00246 -0.02344 -0.04947 -0.00007 -903.58052 301.54320 -1042.66043 0.15601 0.00000 0.00000 0.00000 1 + H -0.63382 0.07323 -0.91760 0.00620 -0.00480 0.01705 -272.42897 262.49544 -1424.19776 -0.04583 0.00000 0.00000 0.00000 1 + H 0.68692 0.84003 -0.07933 0.02143 0.01483 0.00354 1717.60136 -519.26943 2596.24687 0.00035 0.00000 0.00000 0.00000 1 + H -0.59939 0.09184 0.93735 0.00571 0.00400 -0.01467 -137.09677 258.86362 -146.24887 -0.04361 0.00000 0.00000 0.00000 1 + H 0.52458 -1.02184 0.05716 -0.00996 0.03540 -0.00586 264.18442 898.58956 114.06277 -0.06691 0.00000 0.00000 0.00000 1 +5 +time= 117.000 (fs) Energy= -8.21268 (Hartree) Temperature= 434.695 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00342 0.02210 -0.00816 -0.00794 -0.03085 0.00433 -1239.79336 -366.48810 -1062.67831 0.15874 0.00000 0.00000 0.00000 1 + H -0.63588 0.06886 -0.92365 0.00487 -0.00276 0.01324 -205.90431 -436.87903 -604.64432 -0.04301 0.00000 0.00000 0.00000 1 + H 0.71226 0.83751 -0.05182 0.00853 0.00376 0.00158 2533.59669 -252.09266 2750.88385 -0.01812 0.00000 0.00000 0.00000 1 + H -0.60034 0.09177 0.92847 0.00293 0.00343 -0.01305 -94.84216 -7.38740 -888.23807 -0.04027 0.00000 0.00000 0.00000 1 + H 0.51993 -1.00006 0.05522 -0.00837 0.02642 -0.00610 -464.90854 2178.18044 -193.81711 -0.05735 0.00000 0.00000 0.00000 1 +5 +time= 118.000 (fs) Energy= -8.21446 (Hartree) Temperature= 609.827 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01072 0.01354 -0.01842 0.00956 -0.00460 0.00966 -1414.09960 -856.21606 -1025.52680 0.15331 0.00000 0.00000 0.00000 1 + H -0.63696 0.05951 -0.92298 0.00123 -0.00035 0.00559 -107.88440 -935.01718 66.35853 -0.03714 0.00000 0.00000 0.00000 1 + H 0.74038 0.83321 -0.02334 -0.00632 -0.00784 -0.00150 2811.89964 -429.29945 2848.01501 -0.04100 0.00000 0.00000 0.00000 1 + H -0.60126 0.08976 0.91335 -0.00149 0.00301 -0.00818 -92.21788 -200.66280 -1511.47842 -0.03516 0.00000 0.00000 0.00000 1 + H 0.50975 -0.96889 0.05047 -0.00289 0.00983 -0.00553 -1018.55924 3116.76469 -475.06139 -0.04002 0.00000 0.00000 0.00000 1 +5 +time= 119.000 (fs) Energy= -8.21321 (Hartree) Temperature= 638.279 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02440 0.00319 -0.02764 0.02254 0.02314 0.01516 -1367.47057 -1035.18017 -922.55182 0.13732 0.00000 0.00000 0.00000 1 + H -0.63737 0.04838 -0.91894 -0.00369 0.00211 -0.00427 -41.04913 -1112.80558 404.42611 -0.03039 0.00000 0.00000 0.00000 1 + H 0.76545 0.82346 0.00503 -0.01824 -0.01511 -0.00539 2507.30782 -975.54649 2836.81384 -0.05990 0.00000 0.00000 0.00000 1 + H -0.60285 0.08763 0.89484 -0.00666 0.00263 -0.00129 -159.27179 -212.88813 -1851.63988 -0.03007 0.00000 0.00000 0.00000 1 + H 0.49820 -0.93449 0.04362 0.00617 -0.01270 -0.00410 -1154.59951 3440.36729 -684.68676 -0.01697 0.00000 0.00000 0.00000 1 +5 +time= 120.000 (fs) Energy= -8.20979 (Hartree) Temperature= 463.566 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 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-186.98347 -0.02459 0.00000 0.00000 0.00000 1 + H 0.79042 0.78547 0.05566 -0.02668 -0.01368 -0.01227 744.51631 -2161.96116 2381.14605 -0.07138 0.00000 0.00000 0.00000 1 + H -0.61297 0.09169 0.86301 -0.01390 0.00083 0.00985 -668.46679 405.68788 -1378.15703 -0.02385 0.00000 0.00000 0.00000 1 + H 0.49394 -0.89038 0.02850 0.01799 -0.04384 -0.00113 281.08916 1513.37529 -736.14919 0.01152 0.00000 0.00000 0.00000 1 +5 +time= 122.000 (fs) Energy= -8.20867 (Hartree) Temperature= 153.047 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04721 -0.00617 -0.04272 0.03158 0.03684 0.01998 -374.24072 282.87855 -246.28121 0.11469 0.00000 0.00000 0.00000 1 + H -0.64445 0.03800 -0.92628 -0.00546 0.00611 -0.01446 -394.46482 298.92062 -852.08283 -0.02880 0.00000 0.00000 0.00000 1 + H 0.78745 0.76145 0.07522 -0.02258 -0.00603 -0.01403 -297.56140 -2402.22417 1955.36472 -0.06186 0.00000 0.00000 0.00000 1 + H -0.62379 0.10048 0.85586 -0.01350 -0.00108 0.00984 -1081.81463 879.59456 -714.73530 -0.02400 0.00000 0.00000 0.00000 1 + H 0.50831 -0.89249 0.02237 0.01010 -0.03574 -0.00108 1437.76170 -211.69946 -613.19709 -0.00004 0.00000 0.00000 0.00000 1 +5 +time= 123.000 (fs) Energy= -8.21065 (Hartree) Temperature= 252.493 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04681 0.00215 -0.04252 0.02601 0.00937 0.01682 40.54785 831.66524 20.17309 0.12922 0.00000 0.00000 0.00000 1 + H -0.64825 0.04795 -0.94010 0.00085 0.00580 -0.00660 -380.06432 995.32819 -1382.09822 -0.03677 0.00000 0.00000 0.00000 1 + H 0.77619 0.73841 0.08968 -0.01273 0.00546 -0.01405 -1126.11821 -2303.43881 1446.17363 -0.04283 0.00000 0.00000 0.00000 1 + H -0.63843 0.11270 0.85537 -0.01011 -0.00348 0.00558 -1463.68248 1221.89117 -48.92798 -0.02726 0.00000 0.00000 0.00000 1 + H 0.53049 -0.90825 0.01752 -0.00388 -0.01713 -0.00154 2217.93226 -1575.66096 -484.67062 -0.02236 0.00000 0.00000 0.00000 1 +5 +time= 124.000 (fs) Energy= -8.21048 (Hartree) Temperature= 343.696 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04273 0.01294 -0.03997 0.01254 -0.02015 0.01238 407.44119 1078.68644 255.06932 0.14004 0.00000 0.00000 0.00000 1 + H -0.64905 0.06284 -0.95553 0.00756 0.00498 0.00278 -79.94495 1488.96708 -1543.55175 -0.04558 0.00000 0.00000 0.00000 1 + H 0.76124 0.72015 0.09886 0.00167 0.01931 -0.01220 -1494.88904 -1826.45455 917.98078 -0.01770 0.00000 0.00000 0.00000 1 + H -0.65546 0.12529 0.85927 -0.00482 -0.00575 -0.00098 -1703.56046 1258.71188 389.44398 -0.03322 0.00000 0.00000 0.00000 1 + H 0.55334 -0.93036 0.01355 -0.01679 0.00160 -0.00176 2285.05566 -2211.13728 -397.23403 -0.04354 0.00000 0.00000 0.00000 1 +5 +time= 125.000 (fs) Energy= -8.20832 (Hartree) Temperature= 296.984 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03640 0.02240 -0.03560 -0.00397 -0.04320 0.00791 632.73908 946.80477 437.32326 0.14397 0.00000 0.00000 0.00000 1 + H -0.64441 0.07970 -0.96831 0.01241 0.00389 0.01035 464.15713 1685.56203 -1277.62607 -0.05203 0.00000 0.00000 0.00000 1 + H 0.74883 0.71091 0.10332 0.01582 0.03135 -0.00923 -1240.64890 -924.47680 446.45969 0.00553 0.00000 0.00000 0.00000 1 + H -0.67315 0.13456 0.86397 0.00084 -0.00731 -0.00735 -1768.97141 927.12242 470.43283 -0.03979 0.00000 0.00000 0.00000 1 + H 0.56965 -0.95217 0.01000 -0.02492 0.01522 -0.00150 1630.70416 -2180.81326 -354.63763 -0.05768 0.00000 0.00000 0.00000 1 +5 +time= 126.000 (fs) Energy= -8.20710 (Hartree) Temperature= 180.894 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02986 0.02723 -0.02999 -0.01362 -0.05290 0.00511 654.52002 482.64051 560.98151 0.14675 0.00000 0.00000 0.00000 1 + H -0.63329 0.09562 -0.97510 0.01427 0.00273 0.01424 1111.82101 1591.93359 -678.76407 -0.05387 0.00000 0.00000 0.00000 1 + H 0.74458 0.71424 0.10413 0.02182 0.03509 -0.00668 -425.34679 333.65969 81.35671 0.01564 0.00000 0.00000 0.00000 1 + H -0.69006 0.13738 0.86595 0.00553 -0.00781 -0.01161 -1690.91679 282.19367 197.98004 -0.04441 0.00000 0.00000 0.00000 1 + H 0.57405 -0.96934 0.00661 -0.02785 0.02282 -0.00089 440.23457 -1716.63424 -339.05483 -0.06411 0.00000 0.00000 0.00000 1 +5 +time= 127.000 (fs) Energy= -8.20891 (Hartree) Temperature= 169.182 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02467 0.02554 -0.02359 -0.01074 -0.04613 0.00451 518.46018 -169.26400 640.33157 0.15286 0.00000 0.00000 0.00000 1 + H -0.61596 0.10855 -0.97431 0.01291 0.00169 0.01383 1733.21241 1293.69602 78.89896 -0.05039 0.00000 0.00000 0.00000 1 + H 0.75025 0.73053 0.10223 0.01566 0.02706 -0.00535 567.53367 1628.59007 -190.55947 0.00669 0.00000 0.00000 0.00000 1 + H -0.70506 0.13203 0.86278 0.00831 -0.00722 -0.01281 -1499.67779 -535.01246 -316.86006 -0.04562 0.00000 0.00000 0.00000 1 + H 0.56393 -0.97959 0.00335 -0.02603 0.02452 -0.00009 -1011.73961 -1025.57350 -326.19078 -0.06354 0.00000 0.00000 0.00000 1 +5 +time= 128.000 (fs) Energy= -8.21239 (Hartree) Temperature= 321.443 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02104 0.01747 -0.01656 0.00017 -0.02639 0.00516 363.86267 -806.32727 702.06192 0.15808 0.00000 0.00000 0.00000 1 + H -0.59338 0.11786 -0.96629 0.00876 0.00099 0.00937 2257.63605 931.12355 802.14767 -0.04255 0.00000 0.00000 0.00000 1 + H 0.76253 0.75568 0.09811 0.00220 0.01117 -0.00445 1227.36011 2514.95769 -411.94666 -0.01592 0.00000 0.00000 0.00000 1 + H -0.71708 0.11867 0.85373 0.00864 -0.00565 -0.01075 -1201.72011 -1336.03554 -905.12661 -0.04358 0.00000 0.00000 0.00000 1 + H 0.53989 -0.98223 0.00046 -0.01972 0.01983 0.00076 -2404.45043 -264.05798 -288.48556 -0.05603 0.00000 0.00000 0.00000 1 +5 +time= 129.000 (fs) Energy= -8.21462 (Hartree) Temperature= 512.922 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01787 0.00505 -0.00890 0.01058 0.00016 0.00539 316.72186 -1242.30304 766.74578 0.15466 0.00000 0.00000 0.00000 1 + H -0.56698 0.12440 -0.95323 0.00274 0.00079 0.00187 2640.63578 653.46052 1305.87841 -0.03268 0.00000 0.00000 0.00000 1 + H 0.77540 0.78306 0.09223 -0.01064 -0.00549 -0.00286 1287.50981 2738.22633 -588.45888 -0.04140 0.00000 0.00000 0.00000 1 + H -0.72533 0.09927 0.83982 0.00636 -0.00331 -0.00581 -824.91572 -1940.37513 -1391.51814 -0.03944 0.00000 0.00000 0.00000 1 + H 0.50565 -0.97837 -0.00162 -0.00905 0.00786 0.00148 -3423.59532 385.82890 -208.49832 -0.04114 0.00000 0.00000 0.00000 1 +5 +time= 130.000 (fs) Energy= -8.21388 (Hartree) Temperature= 583.638 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01378 -0.00855 -0.00053 0.01560 0.02859 0.00411 408.93767 -1359.91807 836.38803 0.14043 0.00000 0.00000 0.00000 1 + H -0.53873 0.13014 -0.93878 -0.00368 0.00094 -0.00655 2824.24616 574.05865 1444.75630 -0.02381 0.00000 0.00000 0.00000 1 + H 0.78353 0.80655 0.08540 -0.01853 -0.01837 -0.00032 812.19958 2349.49075 -682.82826 -0.06195 0.00000 0.00000 0.00000 1 + H -0.72996 0.07705 0.82351 0.00195 -0.00054 0.00097 -463.20923 -2221.54958 -1630.68322 -0.03442 0.00000 0.00000 0.00000 1 + H 0.46745 -0.97183 -0.00251 0.00467 -0.01062 0.00183 -3820.81249 654.39036 -88.85217 -0.02024 0.00000 0.00000 0.00000 1 +5 +time= 131.000 (fs) Energy= -8.21107 (Hartree) Temperature= 484.549 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00786 -0.01967 0.00843 0.01522 0.05214 0.00058 591.46772 -1112.11431 896.10172 0.12232 0.00000 0.00000 0.00000 1 + H -0.51112 0.13764 -0.92713 -0.00875 0.00090 -0.01289 2760.97495 749.97415 1164.80307 -0.01850 0.00000 0.00000 0.00000 1 + H 0.78371 0.82230 0.07883 -0.02064 -0.02588 0.00289 18.07206 1574.89656 -656.28328 -0.07390 0.00000 0.00000 0.00000 1 + H -0.73245 0.05587 0.80810 -0.00329 0.00221 0.00778 -249.28258 -2118.54741 -1540.77431 -0.02942 0.00000 0.00000 0.00000 1 + H 0.43272 -0.96922 -0.00207 0.01743 -0.02933 0.00164 -3472.85565 261.25100 43.63200 -0.00050 0.00000 0.00000 0.00000 1 +5 +time= 132.000 (fs) Energy= -8.20927 (Hartree) Temperature= 331.357 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00007 -0.02499 0.01762 0.01213 0.05962 -0.00530 793.37872 -532.60433 919.65373 0.11282 0.00000 0.00000 0.00000 1 + H -0.48643 0.14922 -0.92162 -0.01111 -0.00004 -0.01450 2469.52844 1157.85605 551.55676 -0.01779 0.00000 0.00000 0.00000 1 + H 0.77512 0.82895 0.07390 -0.01733 -0.02750 0.00636 -858.88863 664.57001 -493.05939 -0.07534 0.00000 0.00000 0.00000 1 + H -0.73517 0.03940 0.79674 -0.00718 0.00443 0.01229 -271.81335 -1646.23148 -1136.82032 -0.02559 0.00000 0.00000 0.00000 1 + H 0.40796 -0.97741 -0.00062 0.02347 -0.03646 0.00112 -2475.43974 -818.95707 145.50222 0.00590 0.00000 0.00000 0.00000 1 +5 +time= 133.000 (fs) Energy= -8.21013 (Hartree) Temperature= 305.023 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00974 -0.02282 0.02639 0.00615 0.04455 -0.01248 966.91809 217.73460 876.53823 0.11776 0.00000 0.00000 0.00000 1 + H -0.46597 0.16581 -0.92345 -0.01060 -0.00216 -0.01085 2046.11936 1659.27867 -183.43105 -0.02109 0.00000 0.00000 0.00000 1 + H 0.75923 0.82709 0.07189 -0.00876 -0.02262 0.00974 -1588.30668 -185.87928 -201.10732 -0.06501 0.00000 0.00000 0.00000 1 + H -0.74019 0.03016 0.79121 -0.00769 0.00576 0.01272 -501.84386 -924.83197 -552.50615 -0.02482 0.00000 0.00000 0.00000 1 + H 0.39600 -0.99851 0.00118 0.02086 -0.02548 0.00082 -1196.49228 -2110.33974 179.83940 -0.00684 0.00000 0.00000 0.00000 1 +5 +time= 134.000 (fs) Energy= -8.21130 (Hartree) Temperature= 406.253 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02049 -0.01410 0.03384 -0.00622 0.01329 -0.01900 1074.87078 871.57839 744.92917 0.12898 0.00000 0.00000 0.00000 1 + H -0.44990 0.18603 -0.93142 -0.00813 -0.00498 -0.00375 1607.05085 2022.14907 -797.22242 -0.02689 0.00000 0.00000 0.00000 1 + H 0.73987 0.81879 0.07388 0.00482 -0.01087 0.01272 -1936.75155 -830.36789 198.76084 -0.04329 0.00000 0.00000 0.00000 1 + H -0.74816 0.02843 0.79115 -0.00423 0.00617 0.00902 -797.53905 -172.26143 -6.00301 -0.02840 0.00000 0.00000 0.00000 1 + H 0.39513 -1.02747 0.00259 0.01369 -0.00355 0.00099 -86.48233 -2895.44088 140.57480 -0.03041 0.00000 0.00000 0.00000 1 +5 +time= 135.000 (fs) Energy= -8.20995 (Hartree) Temperature= 437.208 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03098 -0.00223 0.03908 -0.02497 -0.02156 -0.02367 1048.98939 1187.23842 524.51352 0.13544 0.00000 0.00000 0.00000 1 + H -0.43783 0.20640 -0.94266 -0.00489 -0.00755 0.00400 1207.30066 2037.29724 -1123.71130 -0.03334 0.00000 0.00000 0.00000 1 + H 0.72288 0.80773 0.08072 0.02128 0.00567 0.01507 -1698.94659 -1105.61851 683.52187 -0.01490 0.00000 0.00000 0.00000 1 + H -0.75821 0.03235 0.79411 0.00173 0.00594 0.00308 -1005.15173 391.70587 296.14564 -0.03519 0.00000 0.00000 0.00000 1 + H 0.40101 -1.05557 0.00307 0.00674 0.01754 0.00148 587.75522 -2810.04936 47.85587 -0.05202 0.00000 0.00000 0.00000 1 +5 +time= 136.000 (fs) Energy= -8.20705 (Hartree) Temperature= 286.155 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03903 0.00838 0.04143 -0.04233 -0.04738 -0.02613 805.36165 1060.68254 234.33995 0.13678 0.00000 0.00000 0.00000 1 + H -0.42955 0.22268 -0.95385 -0.00178 -0.00907 0.01014 827.22801 1627.82099 -1119.04234 -0.03848 0.00000 0.00000 0.00000 1 + H 0.71497 0.79909 0.09305 0.03424 0.01966 0.01646 -790.80558 -864.33393 1233.62209 0.00856 0.00000 0.00000 0.00000 1 + H -0.76881 0.03882 0.79667 0.00772 0.00535 -0.00257 -1059.45289 646.63266 255.79069 -0.04182 0.00000 0.00000 0.00000 1 + H 0.40881 -1.07541 0.00235 0.00199 0.03142 0.00201 780.14785 -1984.48227 -71.26299 -0.06504 0.00000 0.00000 0.00000 1 +5 +time= 137.000 (fs) Energy= -8.20622 (Hartree) Temperature= 102.397 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04230 0.01392 0.04045 -0.04742 -0.05366 -0.02591 327.21848 553.89529 -98.03622 0.14113 0.00000 0.00000 0.00000 1 + H -0.42517 0.23139 -0.96229 0.00064 -0.00913 0.01337 438.04332 870.51390 -843.48371 -0.04073 0.00000 0.00000 0.00000 1 + H 0.72090 0.79702 0.11125 0.03534 0.02137 0.01613 593.08775 -207.09284 1820.21632 0.01350 0.00000 0.00000 0.00000 1 + H -0.77862 0.04481 0.79573 0.01174 0.00452 -0.00614 -980.88423 599.06643 -94.23863 -0.04515 0.00000 0.00000 0.00000 1 + H 0.41458 -1.08289 0.00039 -0.00048 0.03682 0.00243 576.30275 -748.16723 -195.76825 -0.06876 0.00000 0.00000 0.00000 1 +5 +time= 138.000 (fs) Energy= -8.20879 (Hartree) Temperature= 119.334 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03957 0.01268 0.03605 -0.03711 -0.03928 -0.02207 -273.12457 -123.41583 -439.50454 0.15066 0.00000 0.00000 0.00000 1 + H -0.42451 0.23105 -0.96647 0.00197 -0.00770 0.01305 66.68037 -33.78732 -418.60934 -0.03939 0.00000 0.00000 0.00000 1 + H 0.74020 0.80092 0.13506 0.02300 0.00936 0.01317 1930.12514 390.17221 2380.97231 -0.00285 0.00000 0.00000 0.00000 1 + H -0.78667 0.04847 0.78943 0.01282 0.00355 -0.00693 -805.53341 366.68509 -629.97042 -0.04421 0.00000 0.00000 0.00000 1 + H 0.41608 -1.07679 -0.00270 -0.00083 0.03402 0.00266 150.24067 609.79461 -309.30132 -0.06421 0.00000 0.00000 0.00000 1 +5 +time= 139.000 (fs) Energy= -8.21218 (Hartree) Temperature= 337.747 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03150 0.00563 0.02858 -0.01880 -0.01333 -0.01456 -807.30118 -704.76868 -746.75856 0.15694 0.00000 0.00000 0.00000 1 + H -0.42667 0.22274 -0.96639 0.00196 -0.00495 0.00899 -215.98161 -831.41948 8.78480 -0.03498 0.00000 0.00000 0.00000 1 + H 0.76703 0.80524 0.16321 0.00470 -0.00740 0.00779 2682.76045 432.52844 2814.38587 -0.02978 0.00000 0.00000 0.00000 1 + H -0.79221 0.04970 0.77757 0.01090 0.00254 -0.00497 -553.59833 123.07026 -1186.20316 -0.04016 0.00000 0.00000 0.00000 1 + H 0.41338 -1.05813 -0.00663 0.00112 0.02316 0.00268 -269.87800 1866.05750 -393.20605 -0.05202 0.00000 0.00000 0.00000 1 +5 +time= 140.000 (fs) Energy= -8.21351 (Hartree) Temperature= 544.843 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02013 -0.00434 0.01886 -0.00125 0.01520 -0.00477 -1136.82436 -997.11465 -971.91718 0.15197 0.00000 0.00000 0.00000 1 + H -0.43037 0.20961 -0.96352 0.00067 -0.00128 0.00169 -370.22421 -1312.63216 286.95421 -0.02893 0.00000 0.00000 0.00000 1 + H 0.79366 0.80355 0.19354 -0.01153 -0.02023 0.00136 2663.56089 -169.18904 3033.75099 -0.05505 0.00000 0.00000 0.00000 1 + H -0.79488 0.04981 0.76162 0.00650 0.00154 -0.00081 -267.50602 10.82106 -1595.10976 -0.03496 0.00000 0.00000 0.00000 1 + H 0.40872 -1.03045 -0.01089 0.00558 0.00482 0.00251 -465.59723 2768.74331 -425.64636 -0.03302 0.00000 0.00000 0.00000 1 +5 +time= 141.000 (fs) Energy= -8.21218 (Hartree) Temperature= 573.848 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00781 -0.01360 0.00808 0.01134 0.04030 0.00521 -1232.26813 -925.95643 -1078.70601 0.13673 0.00000 0.00000 0.00000 1 + H -0.43464 0.19593 -0.96068 -0.00132 0.00263 -0.00716 -427.10507 -1367.84560 283.33507 -0.02308 0.00000 0.00000 0.00000 1 + H 0.81372 0.79198 0.22368 -0.02228 -0.02615 -0.00478 2005.91513 -1157.07588 3013.73252 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0.00212 335.74564 2413.32541 -274.62628 0.00420 0.00000 0.00000 0.00000 1 +5 +time= 143.000 (fs) Energy= -8.21009 (Hartree) Temperature= 327.576 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01282 -0.01726 -0.01167 0.02386 0.04985 0.01650 -923.07343 142.73732 -919.88096 0.11673 0.00000 0.00000 0.00000 1 + H -0.44359 0.18332 -0.96841 -0.00253 0.00754 -0.01729 -448.42291 -273.18113 -704.67910 -0.01961 0.00000 0.00000 0.00000 1 + H 0.82086 0.73981 0.27532 -0.02592 -0.01915 -0.01270 -240.90544 -3022.92966 2383.64925 -0.07697 0.00000 0.00000 0.00000 1 + H -0.79550 0.06212 0.71978 -0.00859 -0.00208 0.01172 -65.52025 765.69689 -961.84158 -0.02347 0.00000 0.00000 0.00000 1 + H 0.42173 -0.96456 -0.01841 0.01324 -0.03607 0.00187 1245.59099 1161.06613 -88.93017 0.00332 0.00000 0.00000 0.00000 1 +5 +time= 144.000 (fs) Energy= -8.21203 (Hartree) Temperature= 361.716 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01913 -0.00907 -0.01886 0.02380 0.02760 0.01520 -630.44090 818.84013 -719.07392 0.12417 0.00000 0.00000 0.00000 1 + H -0.44739 0.18899 -0.98265 0.00007 0.00740 -0.01375 -379.59481 567.10028 -1423.99840 -0.02498 0.00000 0.00000 0.00000 1 + H 0.80762 0.70484 0.29422 -0.01846 -0.00766 -0.01307 -1323.58662 -3496.50968 1890.16849 -0.06220 0.00000 0.00000 0.00000 1 + H -0.79845 0.07344 0.71724 -0.00900 -0.00384 0.01052 -295.04340 1132.60392 -253.37553 -0.02389 0.00000 0.00000 0.00000 1 + H 0.44264 -0.96602 -0.01706 0.00367 -0.02340 0.00119 2090.89389 -145.69896 134.65396 -0.01311 0.00000 0.00000 0.00000 1 +5 +time= 145.000 (fs) Energy= -8.21289 (Hartree) Temperature= 461.746 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02230 0.00375 -0.02400 0.01518 -0.00281 0.00981 -317.31616 1281.95774 -513.51964 0.13384 0.00000 0.00000 0.00000 1 + H -0.44901 0.20178 -1.00223 0.00415 0.00595 -0.00548 -162.25772 1279.46323 -1958.86718 -0.03442 0.00000 0.00000 0.00000 1 + H 0.78744 0.66959 0.30811 -0.00445 0.00812 -0.01011 -2018.24679 -3525.58048 1388.67287 -0.03678 0.00000 0.00000 0.00000 1 + H -0.80370 0.08636 0.72131 -0.00632 -0.00567 0.00585 -524.15007 1291.82024 406.22642 -0.02806 0.00000 0.00000 0.00000 1 + H 0.46749 -0.97552 -0.01371 -0.00847 -0.00555 -0.00001 2485.75340 -949.47231 335.18446 -0.03457 0.00000 0.00000 0.00000 1 +5 +time= 146.000 (fs) Energy= -8.21067 (Hartree) Temperature= 443.532 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02309 0.01757 -0.02760 -0.00109 -0.03147 0.00237 -79.00929 1381.93311 -360.39261 0.13761 0.00000 0.00000 0.00000 1 + H -0.44684 0.21862 -1.02340 0.00813 0.00402 0.00408 216.88292 1683.45631 -2116.69120 -0.04475 0.00000 0.00000 0.00000 1 + H 0.76681 0.63944 0.31814 0.01355 0.02529 -0.00423 -2062.54536 -3014.41015 1003.12661 -0.00650 0.00000 0.00000 0.00000 1 + H -0.81030 0.09760 0.72937 -0.00198 -0.00712 -0.00064 -660.60711 1124.00117 806.47496 -0.03482 0.00000 0.00000 0.00000 1 + H 0.48993 -0.98663 -0.00925 -0.01851 0.00923 -0.00149 2243.40821 -1111.36863 446.63522 -0.05153 0.00000 0.00000 0.00000 1 +5 +time= 147.000 (fs) Energy= -8.20715 (Hartree) Temperature= 265.295 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02329 0.02854 -0.03056 -0.01584 -0.05019 -0.00311 -20.22338 1097.25269 -295.92313 0.13777 0.00000 0.00000 0.00000 1 + H -0.44005 0.23589 -1.04202 0.01063 0.00228 0.01172 679.41914 1727.04770 -1861.76336 -0.05221 0.00000 0.00000 0.00000 1 + H 0.75348 0.62021 0.32662 0.02753 0.03742 0.00133 -1333.01159 -1923.34082 848.77414 0.01624 0.00000 0.00000 0.00000 1 + H -0.81726 0.10379 0.73766 0.00225 -0.00776 -0.00691 -695.82600 619.32490 828.61598 -0.04126 0.00000 0.00000 0.00000 1 + H 0.50387 -0.99474 -0.00497 -0.02446 0.01813 -0.00291 1394.65209 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0.00000 0.00000 0.00000 10.00000 + C -0.02879 0.03214 -0.03711 -0.00568 -0.04033 0.00648 -387.40066 -161.36792 -342.63109 0.15102 0.00000 0.00000 0.00000 1 + H -0.41366 0.26125 -1.06041 0.00917 0.00068 0.01490 1513.13814 1064.12385 -549.29378 -0.05143 0.00000 0.00000 0.00000 1 + H 0.76462 0.62525 0.34551 0.01463 0.02688 -0.00322 1168.49774 951.59139 978.79061 0.00147 0.00000 0.00000 0.00000 1 + H -0.82957 0.09294 0.74150 0.00567 -0.00601 -0.01315 -567.75023 -956.23886 -99.31826 -0.04464 0.00000 0.00000 0.00000 1 + H 0.49174 -0.99466 -0.00164 -0.02367 0.01864 -0.00486 -1326.07394 293.58070 54.37506 -0.05641 0.00000 0.00000 0.00000 1 +5 +time= 150.000 (fs) Energy= -8.21116 (Hartree) Temperature= 267.025 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03396 0.02466 -0.04006 0.01086 -0.01901 0.01700 -516.80733 -748.08204 -295.26091 0.15591 0.00000 0.00000 0.00000 1 + H -0.39509 0.26804 -1.05837 0.00564 0.00104 0.01029 1857.43793 678.81224 203.56249 -0.04474 0.00000 0.00000 0.00000 1 + H 0.78243 0.64381 0.35390 -0.00318 0.01140 -0.00987 1781.91760 1856.22371 839.63582 -0.02490 0.00000 0.00000 0.00000 1 + H -0.83352 0.07623 0.73423 0.00390 -0.00378 -0.01208 -395.47914 -1670.67236 -727.52848 -0.04164 0.00000 0.00000 0.00000 1 + H 0.46576 -0.98673 -0.00329 -0.01711 0.01021 -0.00517 -2598.40932 792.43603 -165.84151 -0.04463 0.00000 0.00000 0.00000 1 +5 +time= 151.000 (fs) Energy= -8.21230 (Hartree) Temperature= 394.113 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03845 0.01372 -0.04126 0.02331 0.00573 0.02491 -448.83867 -1093.91661 -119.51942 0.15027 0.00000 0.00000 0.00000 1 + H -0.37352 0.27268 -1.05023 0.00118 0.00203 0.00302 2157.17176 463.94974 814.27536 -0.03685 0.00000 0.00000 0.00000 1 + H 0.79891 0.66532 0.35848 -0.01739 -0.00264 -0.01428 1647.44228 2151.51297 457.56260 -0.04914 0.00000 0.00000 0.00000 1 + H -0.83534 0.05500 0.72204 -0.00014 -0.00098 -0.00847 -181.49246 -2122.54213 -1218.48771 -0.03706 0.00000 0.00000 0.00000 1 + H 0.43157 -0.97644 -0.00646 -0.00686 -0.00419 -0.00502 -3418.69504 1029.01721 -316.37107 -0.02721 0.00000 0.00000 0.00000 1 +5 +time= 152.000 (fs) Energy= -8.21128 (Hartree) Temperature= 393.847 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04043 0.00242 -0.03954 0.02935 0.02950 0.02799 -198.66154 -1129.90722 172.06859 0.13600 0.00000 0.00000 0.00000 1 + H -0.34983 0.27773 -1.03873 -0.00324 0.00314 -0.00464 2368.13942 504.64723 1150.02636 -0.03018 0.00000 0.00000 0.00000 1 + H 0.80835 0.68495 0.35789 -0.02527 -0.01289 -0.01530 944.45999 1962.33135 -58.53028 -0.06631 0.00000 0.00000 0.00000 1 + H -0.83569 0.03270 0.70756 -0.00567 0.00200 -0.00324 -35.38185 -2230.00221 -1448.25874 -0.03181 0.00000 0.00000 0.00000 1 + H 0.39554 -0.96881 -0.01022 0.00496 -0.02169 -0.00464 -3603.62057 763.51686 -376.32843 -0.00770 0.00000 0.00000 0.00000 1 +5 +time= 153.000 (fs) Energy= -8.20990 (Hartree) Temperature= 310.345 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03883 -0.00607 -0.03428 0.03087 0.04501 0.02578 159.86529 -849.16473 525.93576 0.12253 0.00000 0.00000 0.00000 1 + H -0.32539 0.28590 -1.02715 -0.00672 0.00346 -0.00997 2444.65193 817.35258 1157.99812 -0.02638 0.00000 0.00000 0.00000 1 + H 0.80772 0.69981 0.35214 -0.02694 -0.01886 -0.01317 -63.55963 1485.99638 -575.14449 -0.07470 0.00000 0.00000 0.00000 1 + H -0.83648 0.01297 0.69385 -0.01106 0.00469 0.00191 -78.68763 -1973.13678 -1371.00364 -0.02671 0.00000 0.00000 0.00000 1 + H 0.36430 -0.97027 -0.01390 0.01397 -0.03420 -0.00441 -3123.54502 -145.83287 -368.14756 0.00526 0.00000 0.00000 0.00000 1 +5 +time= 154.000 (fs) Energy= -8.21046 (Hartree) Temperature= 287.627 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03325 -0.00934 -0.02553 0.02916 0.04381 0.01873 558.78583 -327.34699 874.55502 0.11976 0.00000 0.00000 0.00000 1 + H -0.30155 0.29913 -1.01807 -0.00876 0.00224 -0.01097 2383.81010 1322.57971 908.06794 -0.02604 0.00000 0.00000 0.00000 1 + H 0.79652 0.70873 0.34232 -0.02266 -0.02007 -0.00826 -1119.50459 892.36003 -982.59736 -0.07284 0.00000 0.00000 0.00000 1 + H -0.84001 -0.00110 0.68349 -0.01403 0.00669 0.00495 -353.09034 -1407.36942 -1036.21428 -0.02345 0.00000 0.00000 0.00000 1 + H 0.34265 -0.98521 -0.01735 0.01637 -0.03257 -0.00434 -2165.58123 -1494.54182 -344.31086 0.00257 0.00000 0.00000 0.00000 1 +5 +time= 155.000 (fs) Energy= -8.21261 (Hartree) Temperature= 414.722 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02375 -0.00680 -0.01401 0.02149 0.02504 0.00784 949.85435 254.00076 1152.38999 0.12770 0.00000 0.00000 0.00000 1 + H -0.27933 0.31744 -1.01239 -0.00940 -0.00063 -0.00767 2222.25059 1832.00407 567.31183 -0.02876 0.00000 0.00000 0.00000 1 + H 0.77687 0.71177 0.33042 -0.01222 -0.01558 -0.00076 -1965.34728 303.91417 -1189.60342 -0.05916 0.00000 0.00000 0.00000 1 + H -0.84775 -0.00789 0.67755 -0.01279 0.00783 0.00458 -774.10819 -678.44193 -593.30592 -0.02427 0.00000 0.00000 0.00000 1 + H 0.33175 -1.01220 -0.02093 0.01293 -0.01659 -0.00393 -1089.85159 -2698.72884 -358.66817 -0.01550 0.00000 0.00000 0.00000 1 +5 +time= 156.000 (fs) Energy= -8.21330 (Hartree) Temperature= 580.743 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01108 -0.00012 -0.00097 0.00443 -0.00353 -0.00551 1267.02730 667.76385 1304.45354 0.13638 0.00000 0.00000 0.00000 1 + H -0.25945 0.33855 -1.00931 -0.00902 -0.00441 -0.00189 1987.81912 2110.48283 308.71807 -0.03340 0.00000 0.00000 0.00000 1 + H 0.75348 0.71024 0.31934 0.00417 -0.00483 0.00883 -2338.74557 -153.17501 -1108.05189 -0.03413 0.00000 0.00000 0.00000 1 + H -0.85950 -0.00772 0.67507 -0.00733 0.00817 0.00129 -1175.38298 16.49283 -248.87296 -0.02993 0.00000 0.00000 0.00000 1 + H 0.32950 -1.04426 -0.02526 0.00772 0.00464 -0.00271 -225.18945 -3205.80260 -432.80772 -0.03891 0.00000 0.00000 0.00000 1 +5 +time= 157.000 (fs) Energy= -8.21087 (Hartree) Temperature= 584.623 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00294 0.00738 0.01196 -0.01907 -0.03192 -0.01896 1402.27053 750.00169 1292.14476 0.13830 0.00000 0.00000 0.00000 1 + H -0.24284 0.35845 -1.00705 -0.00799 -0.00795 0.00402 1661.25629 1989.77971 225.93973 -0.03811 0.00000 0.00000 0.00000 1 + H 0.73332 0.70729 0.31271 0.02299 0.00969 0.01874 -2016.42227 -294.33300 -663.09673 -0.00428 0.00000 0.00000 0.00000 1 + H -0.87369 -0.00257 0.67332 0.00035 0.00792 -0.00297 -1419.20466 515.22557 -174.88419 -0.03819 0.00000 0.00000 0.00000 1 + H 0.33222 -1.07306 -0.03082 0.00370 0.02235 -0.00082 272.06940 -2880.83030 -555.88728 -0.05772 0.00000 0.00000 0.00000 1 +5 +time= 158.000 (fs) Energy= -8.20755 (Hartree) Temperature= 385.220 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01552 0.01196 0.02299 -0.03818 -0.04940 -0.02864 1257.43210 457.97770 1103.42668 0.13742 0.00000 0.00000 0.00000 1 + H -0.23082 0.37282 -1.00391 -0.00656 -0.01030 0.00831 1202.08775 1437.56934 313.37615 -0.04084 0.00000 0.00000 0.00000 1 + H 0.72381 0.70751 0.31420 0.03543 0.01986 0.02517 -950.31040 21.83891 148.79276 0.01603 0.00000 0.00000 0.00000 1 + H -0.88837 0.00487 0.66900 0.00763 0.00717 -0.00617 -1467.61567 744.20231 -431.35209 -0.04506 0.00000 0.00000 0.00000 1 + H 0.33610 -1.09248 -0.03789 0.00160 0.03274 0.00128 388.39288 -1941.51555 -706.78638 -0.06755 0.00000 0.00000 0.00000 1 +5 +time= 159.000 (fs) Energy= -8.20708 (Hartree) Temperature= 187.474 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02393 0.01082 0.03069 -0.04190 -0.04716 -0.03074 841.55457 -113.17732 770.44173 0.14230 0.00000 0.00000 0.00000 1 + H -0.22460 0.37845 -0.99883 -0.00488 -0.01090 0.01007 621.96052 563.17155 508.53021 -0.04040 0.00000 0.00000 0.00000 1 + H 0.72918 0.71383 0.32593 0.03296 0.01700 0.02455 536.41297 631.97232 1173.56544 0.01393 0.00000 0.00000 0.00000 1 + H -0.90186 0.01217 0.65951 0.01251 0.00597 -0.00714 -1349.20974 729.55334 -949.17205 -0.04771 0.00000 0.00000 0.00000 1 + H 0.33820 -1.09945 -0.04646 0.00121 0.03513 0.00317 209.75337 -697.35090 -857.79408 -0.06812 0.00000 0.00000 0.00000 1 +5 +time= 160.000 (fs) Energy= -8.20954 (Hartree) Temperature= 195.405 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02701 0.00339 0.03445 -0.03114 -0.02681 -0.02547 307.47311 -743.71853 375.75991 0.15140 0.00000 0.00000 0.00000 1 + H -0.22438 0.37436 -0.99146 -0.00313 -0.00960 0.00892 21.87000 -409.26717 737.35464 -0.03688 0.00000 0.00000 0.00000 1 + H 0.74717 0.72416 0.34708 0.01773 0.00265 0.01749 1799.20704 1032.81084 2115.19547 -0.00829 0.00000 0.00000 0.00000 1 + H -0.91280 0.01804 0.64384 0.01404 0.00438 -0.00558 -1093.57483 587.33894 -1567.20488 -0.04586 0.00000 0.00000 0.00000 1 + H 0.33729 -1.09349 -0.05615 0.00239 0.02950 0.00455 -90.75477 596.31498 -968.38890 -0.06038 0.00000 0.00000 0.00000 1 +5 +time= 161.000 (fs) Energy= -8.21176 (Hartree) Temperature= 342.569 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02551 -0.00850 0.03462 -0.01562 0.00196 -0.01636 -150.33068 -1188.34937 17.21004 0.15451 0.00000 0.00000 0.00000 1 + H -0.22898 0.36219 -0.98222 -0.00151 -0.00658 0.00494 -460.14790 -1216.86635 924.00929 -0.03143 0.00000 0.00000 0.00000 1 + H 0.77061 0.73244 0.37432 -0.00043 -0.01358 0.00796 2343.84436 828.48089 2723.79598 -0.03674 0.00000 0.00000 0.00000 1 + H -0.92010 0.02272 0.62290 0.01219 0.00254 -0.00179 -730.45589 468.11819 -2094.22763 -0.04113 0.00000 0.00000 0.00000 1 + H 0.33428 -1.07635 -0.06612 0.00527 0.01579 0.00516 -301.34552 1713.60452 -996.91429 -0.04520 0.00000 0.00000 0.00000 1 +5 +time= 162.000 (fs) Energy= -8.21159 (Hartree) Temperature= 424.794 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02125 -0.02142 0.03224 -0.00267 0.03118 -0.00646 -425.52170 -1292.64637 -238.80594 0.14601 0.00000 0.00000 0.00000 1 + H -0.23642 0.34565 -0.97242 -0.00016 -0.00232 -0.00127 -744.22561 -1654.50765 979.42273 -0.02556 0.00000 0.00000 0.00000 1 + H 0.79174 0.73291 0.40360 -0.01446 -0.02479 -0.00075 2113.13115 46.48818 2928.26755 -0.06050 0.00000 0.00000 0.00000 1 + H -0.92350 0.02752 0.59920 0.00751 0.00059 0.00354 -339.98755 479.55767 -2369.87258 -0.03538 0.00000 0.00000 0.00000 1 + H 0.33176 -1.05258 -0.07542 0.00970 -0.00453 0.00487 -251.57514 2377.54575 -930.59273 -0.02458 0.00000 0.00000 0.00000 1 +5 +time= 163.000 (fs) Energy= -8.20958 (Hartree) Temperature= 349.926 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01606 -0.03157 0.02855 0.00604 0.05401 0.00204 -518.80653 -1014.58310 -368.21234 0.13044 0.00000 0.00000 0.00000 1 + H -0.24476 0.32944 -0.96427 0.00099 0.00227 -0.00821 -833.68370 -1620.81945 814.69170 -0.02047 0.00000 0.00000 0.00000 1 + H 0.80494 0.72265 0.43150 -0.02245 -0.02933 -0.00726 1319.96576 -1026.01896 2789.58734 -0.07560 0.00000 0.00000 0.00000 1 + H -0.92402 0.03408 0.57622 0.00123 -0.00140 0.00930 -51.94950 656.49659 -2297.82967 -0.02968 0.00000 0.00000 0.00000 1 + H 0.33320 -1.02956 -0.08335 0.01415 -0.02547 0.00403 144.26092 2302.34039 -792.88818 -0.00469 0.00000 0.00000 0.00000 1 +5 +time= 164.000 (fs) Energy= -8.20834 (Hartree) Temperature= 211.871 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01128 -0.03564 0.02476 0.01174 0.06155 0.00678 -478.47320 -407.37044 -379.44130 0.11907 0.00000 0.00000 0.00000 1 + H -0.25245 0.31818 -0.96035 0.00225 0.00602 -0.01351 -769.26567 -1125.64919 391.97978 -0.01730 0.00000 0.00000 0.00000 1 + H 0.80724 0.70178 0.45563 -0.02456 -0.02772 -0.01107 230.45815 -2086.87509 2413.18054 -0.08096 0.00000 0.00000 0.00000 1 + H -0.92378 0.04379 0.55763 -0.00466 -0.00343 0.01404 24.47654 970.90360 -1858.98822 -0.02471 0.00000 0.00000 0.00000 1 + H 0.34177 -1.01524 -0.08949 0.01522 -0.03639 0.00368 856.40715 1431.64471 -613.26742 0.00390 0.00000 0.00000 0.00000 1 +5 +time= 165.000 (fs) Energy= -8.20975 (Hartree) Temperature= 192.362 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00778 -0.03196 0.02165 0.01444 0.04880 0.00563 -349.71052 368.09374 -311.38079 0.11967 0.00000 0.00000 0.00000 1 + H -0.25823 0.31510 -0.96268 0.00401 0.00793 -0.01486 -577.94258 -308.51485 -232.25647 -0.01746 0.00000 0.00000 0.00000 1 + H 0.79826 0.67247 0.47472 -0.02079 -0.02050 -0.01163 -898.35066 -2930.68560 1908.93032 -0.07532 0.00000 0.00000 0.00000 1 + H -0.92502 0.05702 0.54636 -0.00792 -0.00553 0.01629 -124.69177 1322.87675 -1127.01829 -0.02181 0.00000 0.00000 0.00000 1 + H 0.35863 -1.01363 -0.09340 0.01026 -0.03065 0.00453 1685.98282 160.55484 -391.52874 -0.00508 0.00000 0.00000 0.00000 1 +5 +time= 166.000 (fs) Energy= -8.21226 (Hartree) Temperature= 335.579 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00606 -0.02129 0.01933 0.01073 0.02138 -0.00155 -171.92539 1067.37574 -231.97936 0.12820 0.00000 0.00000 0.00000 1 + H -0.26085 0.32089 -0.97175 0.00634 0.00774 -0.01139 -262.26006 578.78639 -907.39958 -0.02201 0.00000 0.00000 0.00000 1 + H 0.78022 0.63805 0.48865 -0.01065 -0.00802 -0.00815 -1803.70235 -3442.86760 1393.06682 -0.05743 0.00000 0.00000 0.00000 1 + H -0.92899 0.07250 0.54367 -0.00713 -0.00765 0.01516 -396.74180 1547.94512 -268.65256 -0.02287 0.00000 0.00000 0.00000 1 + H 0.38172 -1.02215 -0.09452 0.00074 -0.01342 0.00592 2308.98557 -851.34003 -112.19830 -0.02590 0.00000 0.00000 0.00000 1 +5 +time= 167.000 (fs) Energy= -8.21274 (Hartree) Temperature= 475.508 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00592 -0.00657 0.01713 -0.00205 -0.00977 -0.01292 -14.06817 1472.13104 -219.91582 0.13462 0.00000 0.00000 0.00000 1 + H -0.25922 0.33364 -0.98625 0.00877 0.00609 -0.00437 162.85357 1275.81131 -1449.78963 -0.03022 0.00000 0.00000 0.00000 1 + H 0.75808 0.60283 0.49876 0.00528 0.00837 -0.00036 -2214.76268 -3521.65097 1010.51795 -0.02904 0.00000 0.00000 0.00000 1 + H -0.93534 0.08738 0.54864 -0.00272 -0.00950 0.01101 -634.61278 1487.60108 496.23640 -0.02838 0.00000 0.00000 0.00000 1 + H 0.40630 -1.03410 -0.09254 -0.00924 0.00483 0.00667 2458.71382 -1195.76262 197.82346 -0.04699 0.00000 0.00000 0.00000 1 +5 +time= 168.000 (fs) Energy= -8.21046 (Hartree) Temperature= 447.284 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00609 0.00827 0.01374 -0.01925 -0.03511 -0.02421 16.48003 1484.03092 -338.60052 0.13539 0.00000 0.00000 0.00000 1 + H -0.25289 0.34992 -1.00355 0.01059 0.00401 0.00356 633.39175 1627.87310 -1730.40891 -0.03913 0.00000 0.00000 0.00000 1 + H 0.73892 0.57225 0.50803 0.02218 0.02406 0.00925 -1916.01287 -3057.71405 927.19083 0.00072 0.00000 0.00000 0.00000 1 + H -0.94264 0.09810 0.55836 0.00325 -0.01064 0.00520 -729.81498 1072.20751 972.70973 -0.03611 0.00000 0.00000 0.00000 1 + H 0.42673 -1.04316 -0.08794 -0.01675 0.01771 0.00622 2042.45681 -906.05200 460.49795 -0.06087 0.00000 0.00000 0.00000 1 +5 +time= 169.000 (fs) Energy= -8.20823 (Hartree) Temperature= 297.142 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00449 0.01964 0.00768 -0.02906 -0.04694 -0.02801 -159.22241 1136.42533 -606.19214 0.13717 0.00000 0.00000 0.00000 1 + H -0.24231 0.36615 -1.02078 0.01117 0.00229 0.00983 1058.45324 1622.52019 -1722.92084 -0.04522 0.00000 0.00000 0.00000 1 + H 0.72971 0.55149 0.52018 0.03028 0.03169 0.01415 -920.64616 -2075.74850 1214.82928 0.01632 0.00000 0.00000 0.00000 1 + H -0.94930 0.10156 0.56898 0.00843 -0.01074 -0.00066 -666.21018 345.59503 1061.24471 -0.04255 0.00000 0.00000 0.00000 1 + H 0.43795 -1.04554 -0.08195 -0.02080 0.02375 0.00469 1121.67539 -237.03626 599.02084 -0.06572 0.00000 0.00000 0.00000 1 +5 +time= 170.000 (fs) Energy= -8.20879 (Hartree) Temperature= 236.662 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00048 0.02536 -0.00190 -0.02360 -0.04273 -0.01915 -497.22270 572.25292 -957.50784 0.14577 0.00000 0.00000 0.00000 1 + H -0.22840 0.37980 -1.03553 0.01026 0.00136 0.01291 1390.20140 1364.73057 -1474.68803 -0.04678 0.00000 0.00000 0.00000 1 + H 0.73323 0.54263 0.53693 0.02344 0.02770 0.00919 351.76949 -886.28962 1675.76349 0.00889 0.00000 0.00000 0.00000 1 + H -0.95399 0.09602 0.57691 0.01126 -0.00968 -0.00536 -469.09789 -553.76781 793.41983 -0.04551 0.00000 0.00000 0.00000 1 + H 0.43674 -1.03992 -0.07600 -0.02135 0.02335 0.00244 -120.43623 561.63306 594.56554 -0.06238 0.00000 0.00000 0.00000 1 +5 +time= 171.000 (fs) Energy= -8.21104 (Hartree) Temperature= 348.726 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00880 0.02527 -0.01439 -0.00784 -0.02740 -0.00132 -832.29836 -8.80462 -1249.42257 0.15563 0.00000 0.00000 0.00000 1 + H -0.21183 0.39007 -1.04605 0.00803 0.00134 0.01239 1657.63063 1027.29307 -1052.17955 -0.04449 0.00000 0.00000 0.00000 1 + H 0.74591 0.54336 0.55609 0.00711 0.01673 -0.00258 1268.21098 73.03745 1915.25726 -0.01416 0.00000 0.00000 0.00000 1 + H -0.95551 0.08167 0.58008 0.01107 -0.00749 -0.00824 -152.19129 -1434.57289 316.53491 -0.04495 0.00000 0.00000 0.00000 1 + H 0.42265 -1.02685 -0.07099 -0.01835 0.01679 -0.00019 -1409.14515 1306.46200 501.77791 -0.05204 0.00000 0.00000 0.00000 1 +5 +time= 172.000 (fs) Energy= -8.21230 (Hartree) Temperature= 484.634 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01887 0.02089 -0.02786 0.00820 -0.00744 0.01737 -1006.54020 -438.28127 -1347.33364 0.15725 0.00000 0.00000 0.00000 1 + H -0.19272 0.39784 -1.05140 0.00492 0.00213 0.00880 1910.68642 777.50069 -535.23815 -0.04037 0.00000 0.00000 0.00000 1 + H 0.76067 0.54917 0.57304 -0.00900 0.00544 -0.01419 1476.43984 580.64999 1695.27361 -0.03909 0.00000 0.00000 0.00000 1 + H -0.95300 0.06048 0.57825 0.00778 -0.00439 -0.00900 250.90574 -2119.35101 -182.17776 -0.04200 0.00000 0.00000 0.00000 1 + H 0.39810 -1.00868 -0.06699 -0.01182 0.00418 -0.00287 -2454.63856 1817.14288 399.51856 -0.03578 0.00000 0.00000 0.00000 1 +5 +time= 173.000 (fs) Energy= -8.21149 (Hartree) Temperature= 490.702 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02858 0.01463 -0.03990 0.01947 0.01330 0.03135 -971.16287 -626.03696 -1203.40753 0.14792 0.00000 0.00000 0.00000 1 + H -0.17119 0.40510 -1.05171 0.00145 0.00331 0.00340 2153.56644 726.08250 -30.58347 -0.03640 0.00000 0.00000 0.00000 1 + H 0.77101 0.55609 0.58372 -0.01986 -0.00299 -0.02162 1034.04513 692.29476 1067.86060 -0.05802 0.00000 0.00000 0.00000 1 + H -0.94665 0.03556 0.57271 0.00174 -0.00071 -0.00771 634.89123 -2491.62398 -554.19965 -0.03750 0.00000 0.00000 0.00000 1 + H 0.36775 -0.99002 -0.06370 -0.00266 -0.01294 -0.00532 -3035.88156 1866.80646 329.23502 -0.01601 0.00000 0.00000 0.00000 1 +5 +time= 174.000 (fs) Energy= -8.20956 (Hartree) Temperature= 359.557 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03624 0.00918 -0.04844 0.02636 0.03005 0.03855 -766.19593 -544.55416 -854.32800 0.13329 0.00000 0.00000 0.00000 1 + H -0.14771 0.41426 -1.04816 -0.00194 0.00417 -0.00203 2347.94904 915.82763 355.15276 -0.03376 0.00000 0.00000 0.00000 1 + H 0.77281 0.56181 0.58594 -0.02473 -0.00814 -0.02415 179.72011 571.93954 222.12557 -0.06893 0.00000 0.00000 0.00000 1 + H -0.93821 0.01057 0.56556 -0.00599 0.00307 -0.00494 843.87424 -2499.63483 -715.20144 -0.03178 0.00000 0.00000 0.00000 1 + H 0.33731 -0.97745 -0.06084 0.00647 -0.02914 -0.00732 -3043.71773 1256.48454 285.72851 0.00118 0.00000 0.00000 0.00000 1 +5 +time= 175.000 (fs) Energy= -8.20864 (Hartree) Temperature= 211.103 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04075 0.00693 -0.05224 0.03082 0.03525 0.03861 -450.94851 -224.86276 -379.95564 0.12300 0.00000 0.00000 0.00000 1 + H -0.12313 0.42743 -1.04247 -0.00494 0.00395 -0.00566 2457.20003 1316.70118 569.06921 -0.03291 0.00000 0.00000 0.00000 1 + H 0.76448 0.56548 0.57941 -0.02406 -0.01011 -0.02207 -832.87032 366.65331 -652.81567 -0.07125 0.00000 0.00000 0.00000 1 + H -0.93068 -0.01097 0.55911 -0.01340 0.00641 -0.00199 753.61827 -2153.36959 -644.58087 -0.02574 0.00000 0.00000 0.00000 1 + H 0.31210 -0.97728 -0.05845 0.01174 -0.03548 -0.00879 -2520.61026 17.45651 239.49655 0.00690 0.00000 0.00000 0.00000 1 +5 +time= 176.000 (fs) Energy= -8.20984 (Hartree) Temperature= 187.631 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04141 0.00909 -0.05097 0.03185 0.02456 0.03213 -66.09037 215.28835 127.37804 0.12254 0.00000 0.00000 0.00000 1 + H -0.09844 0.44548 -1.03609 -0.00751 0.00216 -0.00644 2469.78653 1805.37301 637.22026 -0.03391 0.00000 0.00000 0.00000 1 + H 0.74687 0.56711 0.56549 -0.01780 -0.00859 -0.01539 -1761.20941 163.22456 -1392.52534 -0.06366 0.00000 0.00000 0.00000 1 + H -0.92718 -0.02640 0.55516 -0.01787 0.00895 -0.00053 349.85459 -1543.44207 -395.81855 -0.02178 0.00000 0.00000 0.00000 1 + H 0.29524 -0.99163 -0.05691 0.01149 -0.02710 -0.00967 -1686.54023 -1435.14809 153.63262 -0.00319 0.00000 0.00000 0.00000 1 +5 +time= 177.000 (fs) Energy= -8.21153 (Hartree) Temperature= 298.943 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03793 0.01495 -0.04518 0.02505 0.00205 0.01994 347.79397 586.57018 578.93488 0.12794 0.00000 0.00000 0.00000 1 + H -0.07463 0.46730 -1.02971 -0.00965 -0.00102 -0.00456 2380.72279 2181.51034 638.15197 -0.03667 0.00000 0.00000 0.00000 1 + H 0.72330 0.56721 0.54716 -0.00558 -0.00293 -0.00390 -2356.86178 10.15510 -1832.51087 -0.04482 0.00000 0.00000 0.00000 1 + H -0.92967 -0.03473 0.55411 -0.01748 0.01061 -0.00166 -248.86972 -832.87531 -104.09439 -0.02266 0.00000 0.00000 0.00000 1 + H 0.28683 -1.01662 -0.05695 0.00780 -0.00883 -0.00969 -840.22166 -2499.23837 -4.41216 -0.02379 0.00000 0.00000 0.00000 1 +5 +time= 178.000 (fs) Energy= -8.21117 (Hartree) Temperature= 399.280 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03086 0.02211 -0.03622 0.00858 -0.02363 0.00371 707.55212 715.29436 895.88290 0.13127 0.00000 0.00000 0.00000 1 + H -0.05303 0.48982 -1.02324 -0.01126 -0.00480 -0.00120 2160.42699 2252.60671 647.11851 -0.04047 0.00000 0.00000 0.00000 1 + H 0.69954 0.56708 0.52925 0.01139 0.00655 0.01129 -2376.56664 -12.62597 -1791.50973 -0.01688 0.00000 0.00000 0.00000 1 + H -0.93821 -0.03662 0.55459 -0.01239 0.01152 -0.00494 -854.34233 -189.24057 47.66120 -0.02881 0.00000 0.00000 0.00000 1 + H 0.28482 -1.04475 -0.05944 0.00383 0.01026 -0.00869 -201.19907 -2812.85222 -248.22634 -0.04511 0.00000 0.00000 0.00000 1 +5 +time= 179.000 (fs) Energy= -8.20876 (Hartree) Temperature= 358.528 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02191 0.02731 -0.02604 -0.01146 -0.04398 -0.01194 894.29246 520.57031 1017.45012 0.13114 0.00000 0.00000 0.00000 1 + H -0.03547 0.50903 -1.01631 -0.01214 -0.00819 0.00220 1755.93048 1920.23996 692.89223 -0.04360 0.00000 0.00000 0.00000 1 + H 0.68288 0.56922 0.51793 0.02721 0.01607 0.02544 -1666.06207 213.83272 -1131.24537 0.00991 0.00000 0.00000 0.00000 1 + H -0.95135 -0.03381 0.55368 -0.00471 0.01176 -0.00871 -1314.37202 281.75170 -90.75282 -0.03726 0.00000 0.00000 0.00000 1 + H 0.28620 -1.06879 -0.06515 0.00120 0.02429 -0.00683 137.40970 -2404.04509 -571.16863 -0.06019 0.00000 0.00000 0.00000 1 +5 +time= 180.000 (fs) Energy= -8.20740 (Hartree) Temperature= 233.102 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01358 0.02765 -0.01674 -0.02308 -0.05058 -0.01948 833.58655 34.03552 930.54138 0.13474 0.00000 0.00000 0.00000 1 + H -0.02402 0.52115 -1.00869 -0.01207 -0.01038 0.00457 1144.26963 1212.68154 762.17361 -0.04427 0.00000 0.00000 0.00000 1 + H 0.67947 0.57623 0.51876 0.03218 0.01838 0.03083 -340.91834 700.67389 82.14747 0.01988 0.00000 0.00000 0.00000 1 + H -0.96696 -0.02824 0.54810 0.00292 0.01129 -0.01127 -1560.23492 556.69338 -558.63949 -0.04392 0.00000 0.00000 0.00000 1 + H 0.28802 -1.08392 -0.07461 0.00011 0.03129 -0.00454 182.22670 -1512.70913 -946.31854 -0.06643 0.00000 0.00000 0.00000 1 +5 +time= 181.000 (fs) Energy= -8.20910 (Hartree) Temperature= 212.986 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00776 0.02164 -0.00966 -0.02044 -0.04005 -0.01553 582.16167 -601.43774 708.00544 0.14583 0.00000 0.00000 0.00000 1 + H -0.02009 0.52391 -1.00025 -0.01097 -0.01088 0.00534 393.64215 275.38055 844.10750 -0.04192 0.00000 0.00000 0.00000 1 + H 0.69034 0.58802 0.53333 0.02250 0.00997 0.02422 1086.77446 1179.02840 1457.13287 0.00650 0.00000 0.00000 0.00000 1 + H -0.98269 -0.02138 0.53553 0.00855 0.01002 -0.01169 -1572.92739 686.13103 -1256.60512 -0.04657 0.00000 0.00000 0.00000 1 + H 0.28833 -1.08790 -0.08774 0.00042 0.03097 -0.00225 31.09473 -398.69825 -1312.97545 -0.06383 0.00000 0.00000 0.00000 1 +5 +time= 182.000 (fs) Energy= -8.21193 (Hartree) Temperature= 347.585 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00474 0.00988 -0.00480 -0.00981 -0.01754 -0.00504 301.21064 -1175.78335 485.67780 0.15670 0.00000 0.00000 0.00000 1 + H -0.02352 0.51721 -0.99077 -0.00892 -0.00958 0.00433 -343.21818 -669.22230 947.93189 -0.03743 0.00000 0.00000 0.00000 1 + H 0.71031 0.60063 0.55823 0.00539 -0.00397 0.01091 1997.53603 1260.81293 2490.41152 -0.02032 0.00000 0.00000 0.00000 1 + H -0.99618 -0.01367 0.51562 0.01125 0.00797 -0.00981 -1349.10254 770.52313 -1990.82688 -0.04558 0.00000 0.00000 0.00000 1 + H 0.28688 -1.08073 -0.10357 0.00209 0.02319 -0.00033 -145.24933 716.87948 -1582.63452 -0.05337 0.00000 0.00000 0.00000 1 +5 +time= 183.000 (fs) Energy= -8.21317 (Hartree) Temperature= 487.782 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00350 -0.00520 -0.00108 0.00022 0.00944 0.00560 124.18806 -1508.20493 371.86613 0.15790 0.00000 0.00000 0.00000 1 + H -0.03271 0.50320 -0.98009 -0.00612 -0.00665 0.00166 -918.82174 -1401.16065 1067.87193 -0.03221 0.00000 0.00000 0.00000 1 + H 0.73157 0.60868 0.58757 -0.01007 -0.01623 -0.00205 2126.27236 804.90873 2933.87228 -0.04667 0.00000 0.00000 0.00000 1 + H -1.00549 -0.00465 0.48995 0.01086 0.00527 -0.00600 -931.62884 902.31120 -2567.37479 -0.04253 0.00000 0.00000 0.00000 1 + H 0.28509 -1.06475 -0.12049 0.00515 0.00823 0.00083 -178.84765 1598.05319 -1692.24765 -0.03649 0.00000 0.00000 0.00000 1 +5 +time= 184.000 (fs) Energy= -8.21218 (Hartree) Temperature= 499.288 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00269 -0.02026 0.00289 0.00609 0.03535 0.01335 81.77680 -1505.85403 397.42633 0.14809 0.00000 0.00000 0.00000 1 + H -0.04535 0.48554 -0.96857 -0.00285 -0.00264 -0.00216 -1263.88521 -1765.83026 1151.72285 -0.02734 0.00000 0.00000 0.00000 1 + H 0.74744 0.60836 0.61592 -0.01996 -0.02357 -0.01131 1587.05263 -31.31669 2834.76177 -0.06562 0.00000 0.00000 0.00000 1 + H -1.00990 0.00660 0.46134 0.00769 0.00212 -0.00083 -440.62869 1124.50747 -2860.60350 -0.03849 0.00000 0.00000 0.00000 1 + H 0.28540 -1.04509 -0.13698 0.00903 -0.01125 0.00098 30.93404 1965.82135 -1649.44566 -0.01664 0.00000 0.00000 0.00000 1 +5 +time= 185.000 (fs) Energy= -8.21030 (Hartree) Temperature= 385.999 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00133 -0.03184 0.00827 0.00893 0.05330 0.01685 135.37479 -1157.74788 538.01427 0.13425 0.00000 0.00000 0.00000 1 + H -0.05911 0.46861 -0.95727 0.00061 0.00159 -0.00610 -1375.87580 -1693.96309 1130.42722 -0.02331 0.00000 0.00000 0.00000 1 + H 0.75377 0.59847 0.63955 -0.02401 -0.02571 -0.01624 632.87038 -989.81667 2363.15228 -0.07580 0.00000 0.00000 0.00000 1 + H -1.01024 0.02090 0.43318 0.00260 -0.00124 0.00485 -33.77331 1430.87472 -2816.31315 -0.03373 0.00000 0.00000 0.00000 1 + H 0.29044 -1.02896 -0.15215 0.01185 -0.02796 0.00066 504.07518 1613.58838 -1516.19069 -0.00140 0.00000 0.00000 0.00000 1 +5 +time= 186.000 (fs) Energy= -8.20970 (Hartree) Temperature= 274.773 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00107 -0.03721 0.01571 0.01036 0.05518 0.01416 240.09402 -537.62551 743.82028 0.12599 0.00000 0.00000 0.00000 1 + H -0.07189 0.45645 -0.94761 0.00406 0.00500 -0.00873 -1278.17587 -1215.74923 966.25195 -0.02068 0.00000 0.00000 0.00000 1 + H 0.74896 0.57991 0.65654 -0.02253 -0.02295 -0.01676 -481.04939 -1855.50404 1699.60399 -0.07673 0.00000 0.00000 0.00000 1 + H -1.00861 0.03860 0.40876 -0.00282 -0.00456 0.00994 162.23737 1769.90848 -2441.72168 -0.02873 0.00000 0.00000 0.00000 1 + H 0.30199 -1.02259 -0.16562 0.01090 -0.03269 0.00138 1155.38304 637.23874 -1347.80555 0.00015 0.00000 0.00000 0.00000 1 +5 +time= 187.000 (fs) Energy= -8.21080 (Hartree) Temperature= 290.161 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00477 -0.03542 0.02513 0.00906 0.03933 0.00346 369.97127 179.75932 942.21737 0.12655 0.00000 0.00000 0.00000 1 + H -0.08180 0.45165 -0.94085 0.00736 0.00679 -0.00884 -990.87701 -480.06265 676.24655 -0.02060 0.00000 0.00000 0.00000 1 + H 0.73393 0.55495 0.66669 -0.01523 -0.01528 -0.01222 -1502.73425 -2495.89089 1014.64989 -0.06690 0.00000 0.00000 0.00000 1 + H -1.00751 0.05895 0.39064 -0.00654 -0.00769 0.01344 110.78707 2034.57519 -1812.29944 -0.02515 0.00000 0.00000 0.00000 1 + H 0.31978 -1.02741 -0.17702 0.00534 -0.02310 0.00413 1779.20199 -482.70583 -1140.15718 -0.01390 0.00000 0.00000 0.00000 1 +5 +time= 188.000 (fs) Energy= -8.21146 (Hartree) Temperature= 390.247 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00972 -0.02773 0.03549 0.00095 0.01294 -0.01491 495.02361 768.49865 1036.03813 0.12976 0.00000 0.00000 0.00000 1 + H -0.08721 0.45445 -0.93764 0.01029 0.00680 -0.00607 -540.97484 279.86108 320.81068 -0.02399 0.00000 0.00000 0.00000 1 + H 0.71229 0.52673 0.67162 -0.00178 -0.00288 -0.00188 -2164.86267 -2822.26113 492.88222 -0.04500 0.00000 0.00000 0.00000 1 + H -1.00874 0.07977 0.37993 -0.00696 -0.01048 0.01476 -123.41707 2081.73005 -1070.93550 -0.02520 0.00000 0.00000 0.00000 1 + H 0.34108 -1.03936 -0.18559 -0.00253 -0.00628 0.00804 2129.93259 -1194.36946 -856.92395 -0.03558 0.00000 0.00000 0.00000 1 +5 +time= 189.000 (fs) Energy= -8.20973 (Hartree) Temperature= 402.441 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01516 -0.01716 0.04472 -0.01478 -0.01402 -0.03706 544.13924 1057.48373 922.91494 0.12886 0.00000 0.00000 0.00000 1 + H -0.08710 0.46294 -0.93793 0.01256 0.00563 -0.00134 10.90119 849.35423 -29.18327 -0.02997 0.00000 0.00000 0.00000 1 + H 0.69022 0.49944 0.67511 0.01566 0.01201 0.01292 -2207.09922 -2729.38863 349.51804 -0.01484 0.00000 0.00000 0.00000 1 + H -1.01294 0.09777 0.37598 -0.00388 -0.01273 0.01401 -420.37966 1800.33368 -395.46864 -0.02931 0.00000 0.00000 0.00000 1 + H 0.36159 -1.05205 -0.19071 -0.00966 0.00920 0.01141 2050.90330 -1269.08521 -511.94777 -0.05475 0.00000 0.00000 0.00000 1 +5 +time= 190.000 (fs) Energy= -8.20695 (Hartree) Temperature= 252.196 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01937 -0.00721 0.05008 -0.03016 -0.03220 -0.05406 420.86259 994.38215 535.52502 0.12660 0.00000 0.00000 0.00000 1 + H -0.08142 0.47414 -0.94122 0.01384 0.00413 0.00370 567.76982 1120.51573 -328.61613 -0.03565 0.00000 0.00000 0.00000 1 + H 0.67524 0.47800 0.68263 0.02931 0.02322 0.02529 -1497.36909 -2144.00973 751.69980 0.00981 0.00000 0.00000 0.00000 1 + H -1.01967 0.10945 0.37658 0.00125 -0.01412 0.01186 -672.56760 1167.70346 60.61752 -0.03505 0.00000 0.00000 0.00000 1 + H 0.37673 -1.06027 -0.19255 -0.01436 0.01903 0.01318 1514.09827 -822.02643 -183.94403 -0.06571 0.00000 0.00000 0.00000 1 +5 +time= 191.000 (fs) Energy= -8.20667 (Hartree) Temperature= 106.275 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02031 -0.00069 0.04909 -0.03358 -0.03491 -0.05501 93.82356 652.62509 -98.74006 0.13212 0.00000 0.00000 0.00000 1 + H -0.07094 0.48529 -0.94678 0.01388 0.00303 0.00741 1047.74966 1114.62780 -556.87176 -0.03824 0.00000 0.00000 0.00000 1 + H 0.67269 0.46589 0.69849 0.02940 0.02396 0.02542 -255.64949 -1210.23920 1585.97176 0.01263 0.00000 0.00000 0.00000 1 + H -1.02780 0.11208 0.37892 0.00637 -0.01437 0.00906 -812.48787 263.43401 233.97925 -0.03931 0.00000 0.00000 0.00000 1 + H 0.38279 -1.06121 -0.19201 -0.01620 0.02230 0.01307 606.01039 -94.14402 54.34507 -0.06720 0.00000 0.00000 0.00000 1 +5 +time= 192.000 (fs) Energy= -8.20942 (Hartree) Temperature= 175.098 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01699 0.00137 0.04091 -0.02337 -0.02345 -0.03850 -332.11988 205.60124 -817.88324 0.14530 0.00000 0.00000 0.00000 1 + H -0.05649 0.49490 -0.95362 0.01267 0.00262 0.00894 1445.29966 960.94388 -683.42062 -0.03722 0.00000 0.00000 0.00000 1 + H 0.68174 0.46256 0.72195 0.01588 0.01500 0.01215 905.71230 -333.53977 2346.22324 -0.00724 0.00000 0.00000 0.00000 1 + H -1.03564 0.10461 0.38081 0.00993 -0.01334 0.00617 -784.77202 -746.63512 188.63509 -0.04081 0.00000 0.00000 0.00000 1 + H 0.37802 -1.05420 -0.18994 -0.01518 0.01917 0.01120 -477.53202 700.75981 206.51294 -0.06004 0.00000 0.00000 0.00000 1 +5 +time= 193.000 (fs) Energy= -8.21213 (Hartree) Temperature= 398.539 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01013 -0.00018 0.02692 -0.00871 -0.00529 -0.01420 -685.30570 -154.55701 -1398.63753 0.15526 0.00000 0.00000 0.00000 1 + H -0.03836 0.50317 -0.96026 0.01041 0.00288 0.00825 1812.87560 826.88234 -664.57411 -0.03430 0.00000 0.00000 0.00000 1 + H 0.69606 0.46398 0.74719 -0.00146 0.00354 -0.00543 1431.75836 141.90794 2523.41127 -0.03488 0.00000 0.00000 0.00000 1 + H -1.04116 0.08795 0.38152 0.01113 -0.01104 0.00355 -552.10965 -1666.53402 71.26333 -0.04034 0.00000 0.00000 0.00000 1 + H 0.36321 -1.04039 -0.18658 -0.01131 0.00994 0.00779 -1480.65812 1381.11499 336.47042 -0.04573 0.00000 0.00000 0.00000 1 +5 +time= 194.000 (fs) Energy= -8.21278 (Hartree) Temperature= 558.084 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00147 -0.00324 0.00997 0.00276 0.01376 0.00859 -865.99451 -306.09902 -1694.88914 0.15480 0.00000 0.00000 0.00000 1 + H -0.01656 0.51156 -0.96522 0.00743 0.00351 0.00591 2180.17647 838.93836 -495.52673 -0.03175 0.00000 0.00000 0.00000 1 + H 0.70821 0.46584 0.76737 -0.01483 -0.00526 -0.01921 1214.59380 186.29500 2018.84769 -0.05729 0.00000 0.00000 0.00000 1 + H -1.04266 0.06455 0.38161 0.00973 -0.00764 0.00142 -149.49796 -2340.04785 8.81970 -0.03903 0.00000 0.00000 0.00000 1 + H 0.34139 -1.02299 -0.18175 -0.00504 -0.00431 0.00332 -2182.66241 1740.32559 482.71220 -0.02673 0.00000 0.00000 0.00000 1 +5 +time= 195.000 (fs) Energy= -8.21182 (Hartree) Temperature= 553.795 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00734 -0.00535 -0.00687 0.01003 0.02957 0.02533 -881.58858 -211.13543 -1684.69119 0.14623 0.00000 0.00000 0.00000 1 + H 0.00863 0.52205 -0.96752 0.00406 0.00398 0.00283 2518.40938 1049.23576 -229.95409 -0.03081 0.00000 0.00000 0.00000 1 + H 0.71278 0.46549 0.77785 -0.02211 -0.01024 -0.02667 457.30383 -35.13110 1047.46434 -0.07046 0.00000 0.00000 0.00000 1 + H -1.03964 0.03776 0.38214 0.00591 -0.00350 -0.00013 302.03344 -2678.74073 53.01148 -0.03697 0.00000 0.00000 0.00000 1 + H 0.31681 -1.00733 -0.17555 0.00215 -0.01976 -0.00132 -2458.05369 1565.76917 620.64773 -0.00799 0.00000 0.00000 0.00000 1 +5 +time= 196.000 (fs) Energy= -8.21098 (Hartree) Temperature= 451.117 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01517 -0.00428 -0.02114 0.01528 0.03642 0.03423 -782.57450 106.37067 -1427.14663 0.13717 0.00000 0.00000 0.00000 1 + H 0.03638 0.53645 -0.96690 0.00054 0.00374 0.00000 2775.45882 1439.76375 62.05248 -0.03151 0.00000 0.00000 0.00000 1 + H 0.70704 0.46205 0.77672 -0.02378 -0.01180 -0.02804 -573.78028 -344.29740 -112.79859 -0.07458 0.00000 0.00000 0.00000 1 + H -1.03314 0.01120 0.38413 0.00041 0.00092 -0.00118 650.01262 -2656.09083 199.09997 -0.03375 0.00000 0.00000 0.00000 1 + H 0.29385 -0.99945 -0.16847 0.00761 -0.02921 -0.00496 -2295.09848 787.78350 707.96188 0.00267 0.00000 0.00000 0.00000 1 +5 +time= 197.000 (fs) Energy= -8.21155 (Hartree) Temperature= 381.882 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02122 0.00126 -0.03132 0.01940 0.02934 0.03454 -605.37367 554.35666 -1017.20596 0.13360 0.00000 0.00000 0.00000 1 + H 0.06553 0.55565 -0.96360 -0.00302 0.00245 -0.00187 2915.43335 1920.59716 330.17778 -0.03343 0.00000 0.00000 0.00000 1 + H 0.69073 0.45576 0.76447 -0.02028 -0.01026 -0.02358 -1631.11354 -628.55585 -1224.93783 -0.06954 0.00000 0.00000 0.00000 1 + H -1.02530 -0.01194 0.38822 -0.00533 0.00508 -0.00211 783.70209 -2313.84373 408.79855 -0.02988 0.00000 0.00000 0.00000 1 + H 0.27578 -1.00299 -0.16115 0.00930 -0.02657 -0.00693 -1806.97353 -353.40827 731.65838 -0.00075 0.00000 0.00000 0.00000 1 +5 +time= 198.000 (fs) Energy= -8.21267 (Hartree) Temperature= 402.759 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02491 0.01098 -0.03696 0.01977 0.00994 0.02660 -368.93547 972.07029 -564.39886 0.13422 0.00000 0.00000 0.00000 1 + H 0.09476 0.57903 -0.95812 -0.00652 0.00015 -0.00255 2922.23896 2337.56328 547.69004 -0.03637 0.00000 0.00000 0.00000 1 + H 0.66599 0.44738 0.74371 -0.01131 -0.00550 -0.01287 -2473.74446 -837.68814 -2076.40837 -0.05415 0.00000 0.00000 0.00000 1 + H -1.01853 -0.02962 0.39436 -0.00955 0.00854 -0.00346 676.74363 -1767.86774 614.50337 -0.02732 0.00000 0.00000 0.00000 1 + H 0.26385 -1.01664 -0.15415 0.00770 -0.01319 -0.00761 -1193.40661 -1365.42814 699.98160 -0.01639 0.00000 0.00000 0.00000 1 +5 +time= 199.000 (fs) Energy= -8.21212 (Hartree) Temperature= 428.945 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02602 0.02288 -0.03875 0.01273 -0.01473 0.01155 -110.76259 1190.33713 -178.96008 0.13275 0.00000 0.00000 0.00000 1 + H 0.12252 0.60426 -0.95115 -0.00975 -0.00273 -0.00225 2776.78160 2522.78600 696.70918 -0.04018 0.00000 0.00000 0.00000 1 + H 0.63744 0.43808 0.71935 0.00306 0.00242 0.00419 -2855.11483 -930.89830 -2435.47477 -0.02833 0.00000 0.00000 0.00000 1 + H -1.01471 -0.04131 0.40155 -0.01094 0.01118 -0.00559 382.23144 -1169.60156 718.60445 -0.02804 0.00000 0.00000 0.00000 1 + H 0.25747 -1.03501 -0.14815 0.00496 0.00365 -0.00771 -638.53167 -1836.94035 599.93111 -0.03620 0.00000 0.00000 0.00000 1 diff --git a/tests/openmx/Methane2.dat b/tests/openmx/Methane2.dat new file mode 100644 index 000000000..f48bb5c31 --- /dev/null +++ b/tests/openmx/Methane2.dat @@ -0,0 +1,68 @@ +# +# File Name +# + +System.CurrrentDirectory ./ # default=./ +System.Name Methane2 +level.of.stdout 1 # default=1 (1-3) +level.of.fileout 1 # default=1 (0-2) + +# +# Definition of Atomic Species +# + +Species.Number 2 + + +# +# Atoms +# + +Atoms.Number 5 +Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU + +Atoms.UnitVectors.Unit Ang # Ang|AU +# + +# +# SCF or Electronic System +# + +scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE +scf.SpinPolarization off # On|Off|NC +scf.ElectronicTemperature 100.0 # default=300 (K) +scf.energycutoff 200.0 # default=150 (Ry) +scf.maxIter 1 # default=40 +scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band +scf.Kgrid 1 1 1 # means n1 x n2 x n3 +scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk +scf.Init.Mixing.Weight 0.30 # default=0.30 +scf.Min.Mixing.Weight 0.001 # default=0.001 +scf.Max.Mixing.Weight 0.400 # default=0.40 +scf.Mixing.History 15 # default=5 +scf.Mixing.StartPulay 4 # default=6 +scf.criterion 1.0e-8 # default=1.0e-6 (Hartree) + +# +# MD or Geometry Optimization +# + +MD.Type opt # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH +MD.Opt.DIIS.History 7 # default=7 +MD.Opt.StartDIIS 5 # default=5 +MD.maxIter 5 # default=1 +MD.TimeStep 1.0 # default=0.5 (fs) +MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) diff --git a/tests/openmx/Methane2.md b/tests/openmx/Methane2.md new file mode 100644 index 000000000..25ddedb84 --- /dev/null +++ b/tests/openmx/Methane2.md @@ -0,0 +1,35 @@ +5 + time= 0.000 (fs) Energy= -8.15440 (Hartree) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.30000 0.00000 0.00000 -0.36382 0.22843 -0.00000 0.00000 0.00000 0.00000 0.17513 0.00000 0.00000 0.00000 0 + H -0.88998 -0.62931 0.00000 0.04918 0.01544 0.00000 0.00000 0.00000 0.00000 -0.07837 0.00000 0.00000 0.00000 0 + H 0.00000 0.62931 -0.88998 0.02120 -0.00206 -0.00338 0.00000 0.00000 0.00000 -0.01532 0.00000 0.00000 0.00000 0 + H 0.00000 0.62931 0.88998 0.02120 -0.00206 0.00338 0.00000 0.00000 0.00000 -0.01532 0.00000 0.00000 0.00000 0 + H 0.88998 -0.62931 0.00000 0.23151 -0.22432 -0.00000 0.00000 0.00000 0.00000 -0.06612 0.00000 0.00000 0.00000 0 +5 + time= 1.000 (fs) Energy= -8.22382 (Hartree) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.21037 0.05628 -0.00000 -0.12208 -0.03279 0.00000 0.00000 0.00000 0.00000 0.18366 0.00000 0.00000 0.00000 0 + H -0.87786 -0.62551 0.00000 0.03791 0.01857 0.00000 0.00000 0.00000 0.00000 -0.08412 0.00000 0.00000 0.00000 0 + H 0.00522 0.62881 -0.89081 0.00960 0.01866 -0.02578 0.00000 0.00000 0.00000 -0.03522 0.00000 0.00000 0.00000 0 + H 0.00522 0.62881 0.89081 0.00960 0.01866 0.02578 0.00000 0.00000 0.00000 -0.03522 0.00000 0.00000 0.00000 0 + H 0.94702 -0.68458 -0.00000 0.04642 -0.02939 -0.00000 0.00000 0.00000 0.00000 -0.02910 0.00000 0.00000 0.00000 0 +5 + time= 2.000 (fs) Energy= -8.24265 (Hartree) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.12898 0.03442 0.00000 -0.04237 -0.04096 0.00000 0.00000 0.00000 0.00000 0.18611 0.00000 0.00000 0.00000 0 + H -0.85259 -0.61313 0.00000 0.01505 0.00643 0.00000 0.00000 0.00000 0.00000 -0.06398 0.00000 0.00000 0.00000 0 + H 0.01162 0.64125 -0.90800 0.00781 0.01155 -0.01439 0.00000 0.00000 0.00000 -0.04343 0.00000 0.00000 0.00000 0 + H 0.01162 0.64125 0.90800 0.00781 0.01155 0.01439 0.00000 0.00000 0.00000 -0.04343 0.00000 0.00000 0.00000 0 + H 0.97796 -0.70417 -0.00000 0.00515 0.00555 -0.00000 0.00000 0.00000 0.00000 -0.03526 0.00000 0.00000 0.00000 0 +5 + time= 3.000 (fs) Energy= -8.24626 (Hartree) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.10073 0.00711 0.00000 -0.01636 -0.00597 0.00000 0.00000 0.00000 0.00000 0.18796 0.00000 0.00000 0.00000 0 + H -0.84256 -0.60884 0.00000 -0.00199 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.05693 0.00000 0.00000 0.00000 0 + H 0.01683 0.64895 -0.91760 0.00694 0.00262 -0.00333 0.00000 0.00000 0.00000 -0.04635 0.00000 0.00000 0.00000 0 + H 0.01683 0.64895 0.91760 0.00694 0.00262 0.00333 0.00000 0.00000 0.00000 -0.04635 0.00000 0.00000 0.00000 0 + H 0.98139 -0.70048 -0.00000 0.00184 0.00495 -0.00000 0.00000 0.00000 0.00000 -0.03833 0.00000 0.00000 0.00000 0 +5 + time= 4.000 (fs) Energy= -8.24682 (Hartree) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.08982 0.00313 0.00000 -0.00704 -0.00134 0.00000 0.00000 0.00000 0.00000 0.19038 0.00000 0.00000 0.00000 0 + H -0.84389 -0.61232 0.00000 -0.00554 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.05558 0.00000 0.00000 0.00000 0 + H 0.02145 0.65069 -0.91982 0.00591 0.00121 -0.00163 0.00000 0.00000 0.00000 -0.04727 0.00000 0.00000 0.00000 0 + H 0.02145 0.65069 0.91982 0.00591 0.00121 0.00163 0.00000 0.00000 0.00000 -0.04727 0.00000 0.00000 0.00000 0 + H 0.98262 -0.69717 -0.00000 -0.00051 0.00564 -0.00000 0.00000 0.00000 0.00000 -0.04026 0.00000 0.00000 0.00000 0 diff --git a/tests/test_openmx.py b/tests/test_openmx.py index 90bf38240..0705ed0a6 100644 --- a/tests/test_openmx.py +++ b/tests/test_openmx.py @@ -50,12 +50,12 @@ def test_coord(self): class TestOPENMXTraj(unittest.TestCase, TestOPENMXTRAJProps): def setUp(self): - self.system = dpdata.System("openmx/Methane", fmt="openmx/out") + self.system = dpdata.System("openmx/Methane", fmt="openmx/md") class TestOPENMXLabeledTraj(unittest.TestCase, TestOPENMXTRAJProps): def setUp(self): - self.system = dpdata.LabeledSystem("openmx/Methane", fmt="openmx/out") + self.system = dpdata.LabeledSystem("openmx/Methane", fmt="openmx/md") if __name__ == "__main__": diff --git a/tests/test_openmx_check_convergence.py b/tests/test_openmx_check_convergence.py new file mode 100644 index 000000000..362c89c58 --- /dev/null +++ b/tests/test_openmx_check_convergence.py @@ -0,0 +1,62 @@ +import unittest + +import numpy as np +from context import dpdata + + +class TestOPENMXTRAJProps: + def test_atom_names(self): + self.assertEqual(self.system.data["atom_names"], ["C", "H"]) + + def test_atom_numbs(self): + self.assertEqual(self.system.data["atom_numbs"], [1, 4]) + + def test_atom_types(self): + for ii in range(0, 1): + self.assertEqual(self.system.data["atom_types"][ii], 0) + for ii in range(1, 5): + self.assertEqual(self.system.data["atom_types"][ii], 1) + + def test_cell(self): + ref = 10.0 * np.eye(3) + self.assertEqual(self.system.get_nframes(), 5) + for ff in range(self.system.get_nframes()): + for ii in range(3): + for jj in range(3): + self.assertEqual(self.system["cells"][ff][ii][jj], ref[ii][jj]) + + def test_coord(self): + with open("openmx/Methane2.md") as md_file: + lines = md_file.readlines() + lines = lines[-5:] + coords = [] + for line in lines: + parts = line.split() + for_line = [float(parts[1]), float(parts[2]), float(parts[3])] + coords.append(for_line) + coords = np.array(coords) + celll = 10.0 + ## Applying PBC ## + for ii in range(5): + for jj in range(3): + if coords[ii][jj] < 0: + coords[ii][jj] += celll + elif coords[ii][jj] >= celll: + coords[ii][jj] -= celll + self.assertAlmostEqual( + self.system["coords"][-1][ii][jj], coords[ii][jj] + ) + + +class TestOPENMXTraj(unittest.TestCase, TestOPENMXTRAJProps): + def setUp(self): + self.system = dpdata.System("openmx/Methane2", fmt="openmx/md") + + +class TestOPENMXLabeledTraj(unittest.TestCase, TestOPENMXTRAJProps): + def setUp(self): + self.system = dpdata.LabeledSystem("openmx/Methane2", fmt="openmx/md") + + +if __name__ == "__main__": + unittest.main() From b76ade84c82812d798b967f21e2da17b8142c536 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sun, 24 Mar 2024 20:56:43 -0400 Subject: [PATCH 23/29] test with the latest Python version (3.12) (#618) --- .github/workflows/test.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 765db654c..7719434ca 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -9,7 +9,7 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - python-version: [3.7, 3.8, 3.9] + python-version: ["3.7", "3.8", "3.12"] steps: - uses: actions/checkout@v2 From 72232900cb1049b44c6d474da68c252c6e3818b8 Mon Sep 17 00:00:00 2001 From: "A bot of @njzjz" <48687836+njzjz-bot@users.noreply.github.com> Date: Sun, 24 Mar 2024 21:16:40 -0400 Subject: [PATCH 24/29] CI: Bump codecov/codecov-action from v3 to v4 (#620) See https://github.com/njzjz-bot/njzjz-bot/issues/1. --- .github/workflows/test.yml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 7719434ca..3e88b72b7 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -26,7 +26,9 @@ jobs: - name: Test run: cd tests && coverage run --source=../dpdata -m unittest && cd .. && coverage combine tests/.coverage && coverage report - name: Run codecov - uses: codecov/codecov-action@v3 + uses: codecov/codecov-action@v4 + env: + CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} pass: needs: [build] runs-on: ubuntu-latest From 2a99ef741193936e69b7af95403fdac8825b73be Mon Sep 17 00:00:00 2001 From: "A bot of @njzjz" <48687836+njzjz-bot@users.noreply.github.com> Date: Sun, 24 Mar 2024 21:16:56 -0400 Subject: [PATCH 25/29] CI: Setup Dependabot for GitHub Actions (#621) See https://github.com/njzjz-bot/njzjz-bot/issues/2. --------- Signed-off-by: Jinzhe Zeng Co-authored-by: Jinzhe Zeng --- .github/dependabot.yml | 7 +++++++ 1 file changed, 7 insertions(+) create mode 100644 .github/dependabot.yml diff --git a/.github/dependabot.yml b/.github/dependabot.yml new file mode 100644 index 000000000..5855aef6c --- /dev/null +++ b/.github/dependabot.yml @@ -0,0 +1,7 @@ +version: 2 +updates: + - package-ecosystem: "github-actions" + directory: "/" + schedule: + interval: "weekly" + target-branch: "devel" From 09ddfb4e99fd43cef948830fa248d79184769265 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 25 Mar 2024 17:33:10 -0400 Subject: [PATCH 26/29] [pre-commit.ci] pre-commit autoupdate (#624) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/astral-sh/ruff-pre-commit: v0.3.3 → v0.3.4](https://github.com/astral-sh/ruff-pre-commit/compare/v0.3.3...v0.3.4) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- .pre-commit-config.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 7ae97b603..8a9da34fd 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -19,7 +19,7 @@ repos: # Python - repo: https://github.com/astral-sh/ruff-pre-commit # Ruff version. - rev: v0.3.3 + rev: v0.3.4 hooks: - id: ruff args: ["--fix"] From 1dadd7ed2d8b9d5291cd658faa7d937124d9ae73 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 2 Apr 2024 17:25:09 -0400 Subject: [PATCH 27/29] [pre-commit.ci] pre-commit autoupdate (#625) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/astral-sh/ruff-pre-commit: v0.3.4 → v0.3.5](https://github.com/astral-sh/ruff-pre-commit/compare/v0.3.4...v0.3.5) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- .pre-commit-config.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 8a9da34fd..a7a2afa8d 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -19,7 +19,7 @@ repos: # Python - repo: https://github.com/astral-sh/ruff-pre-commit # Ruff version. - rev: v0.3.4 + rev: v0.3.5 hooks: - id: ruff args: ["--fix"] From 8d37fbc955d79ccb8f66f871769d721ba2eec8a1 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Tue, 2 Apr 2024 20:43:11 -0400 Subject: [PATCH 28/29] raise error instead of sys.exit (#569) `sys.exit` is a lousy implementation when one wants to catch the error. --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- dpdata/qe/scf.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/dpdata/qe/scf.py b/dpdata/qe/scf.py index b8f9c1290..cd9c6f283 100755 --- a/dpdata/qe/scf.py +++ b/dpdata/qe/scf.py @@ -1,7 +1,6 @@ #!/usr/bin/env python3 import os -import sys import numpy as np @@ -55,7 +54,7 @@ def get_cell(lines): raise RuntimeError("parameter 'a' or 'celldm(1)' cannot be found.") ret = np.array([[a, 0.0, 0.0], [0.0, a, 0.0], [0.0, 0.0, a]]) else: - sys.exit("ibrav > 1 not supported yet.") + raise RuntimeError("ibrav > 1 not supported yet.") return ret From 4daf372dc8db79ed3056d809ff1b2b2f7b9b861c Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Tue, 2 Apr 2024 21:11:08 -0400 Subject: [PATCH 29/29] remove .DS_Store and add it to gitignore (#629) --- .DS_Store | Bin 8196 -> 0 bytes .gitignore | 1 + 2 files changed, 1 insertion(+) delete mode 100644 .DS_Store diff --git a/.DS_Store b/.DS_Store deleted file mode 100644 index 2e4079314f0b25fae89affecb6ac29a2a3d5a047..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 8196 zcmeHM&2Jk;6n~St&AOrKCe0TWNGp6nYH&jmRYVBYbrM1NN*YHcQCr;onAqE{XRO_I z++aoW6_5~TkoXIbIMRQBBUcVw_y;&}LgGZ<%P$5A-n@AqGrxJW>)8MR zsdl`#0Tuwjz$&OYfz263jEg!{#uCXiQiArd6>!%HxPyIjNLvdu0vZ90fJQ(gpb_{# zAb{^|QH*om`)X9T8Uc;KONoGZK3G@IgVEn{l22g9EgmJev-%}xuKBc;z2B_4y2-}ZZ!fLfnfy1 z-Ms*1Xn+rK?*4uU$IAc8A`RzKJ$MTo2*8FGP~?5IX22noJ<%RPl=Jmd&e!;@MYG-2QY`)If%%e>^nUjmNYvCWR5$7v<3=ZYI%Wy2$5#+r6lk+x(-o(mm z@X$vSIS;+K5TX1`4`Yp-heB#G7zqT*KV(q8gnDhPHpa1Yx&p;>b)9b1PQJeU?6dCj1dn&hDNNLViBv0P5uU28n6|dqA;*YEc%ru3LM^&S!wBh+{r-U+hBj-^>hZ(C zc4)B8syvQ)OK1vjxR9NY3Qsapt!=wLYm{#PCDDaaWhZ6cRE!BF#Q+X||E=VWnN*Ze zvd1{1#bT-QQ6e$m2Bz(Yc(j_(g>T?H_z|ALFYr7334fCUnImtI8)TKdM{bi3$X&8a zT+$>yd93Wm(qk>2-kCxo>}0k%cc?R(njI+u7gV%`38b6nfBzrpoOCdafJR`n2#~@? zZKH}Y(+7Ayytr#ySRY{(Mdo`(*9Y=cl4@2ZFR24Rrg!UCh36_z62*~_S P(C>f!{+CJk5;o5P3s@$& diff --git a/.gitignore b/.gitignore index cd48a3e25..565544d98 100644 --- a/.gitignore +++ b/.gitignore @@ -28,3 +28,4 @@ docs/drivers.csv docs/minimizers.csv docs/api/ docs/formats/ +.DS_Store