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" diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 765db654c..3e88b72b7 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 @@ -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 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 diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 23f19ed8c..a7a2afa8d 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 + rev: v0.3.5 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/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 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/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 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 de72d3fe7..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 @@ -163,6 +164,8 @@ 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/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/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/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/dpdata/openmx/__init__.py b/dpdata/openmx/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/dpdata/openmx/omx.py b/dpdata/openmx/omx.py new file mode 100644 index 000000000..bd4b7031e --- /dev/null +++ b/dpdata/openmx/omx.py @@ -0,0 +1,216 @@ +#!/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() + +import warnings +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 */ + +# 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 = [] + 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() + 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) + 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) + # 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 + 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/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/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): 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 + + @Driver.register("ase") class ASEDriver(Driver): """ASE Driver. diff --git a/dpdata/plugins/openmx.py b/dpdata/plugins/openmx.py new file mode 100644 index 000000000..675d1d2c1 --- /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/md") +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/md` 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/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/dpdata/plugins/psi4.py b/dpdata/plugins/psi4.py index 932d118c5..ec7d9df1b 100644 --- a/dpdata/plugins/psi4.py +++ b/dpdata/plugins/psi4.py @@ -1,10 +1,10 @@ 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 +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() @@ -43,10 +43,60 @@ 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)), "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/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/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/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/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 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/dpdata/qe/scf.py b/dpdata/qe/scf.py index d2f5dead4..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 @@ -120,6 +119,8 @@ 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 +149,9 @@ 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 +160,5 @@ def get_frame(fname): coords[np.newaxis, :, :], np.array(energy)[np.newaxis], force[np.newaxis, :, :], - stress[np.newaxis, :, :], + stress, ) 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/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): diff --git a/dpdata/vasp/xml.py b/dpdata/vasp/xml.py index 062a8f28a..a534fd0cf 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): @@ -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 diff --git a/pyproject.toml b/pyproject.toml index bca3e2d34..8fe408eb4 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -71,8 +71,7 @@ write_to = "dpdata/_version.py" [tool.isort] profile = "black" -[tool.ruff] -target-version = "py37" +[tool.ruff.lint] 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.lint.pydocstyle] +convention = "numpy" diff --git a/tests/ase_traj/MoS2.traj b/tests/ase_traj/MoS2.traj new file mode 100644 index 000000000..07ebd2833 Binary files /dev/null and b/tests/ase_traj/MoS2.traj differ diff --git a/tests/ase_traj/MoS2/box.raw b/tests/ase_traj/MoS2/box.raw new file mode 100644 index 000000000..c104fa1a8 --- /dev/null +++ b/tests/ase_traj/MoS2/box.raw @@ -0,0 +1,3 @@ +1.571723287959847148e+01 1.382976769974756167e-14 -4.335347714314398588e-27 -2.135776446678914908e+01 3.745820611488967700e+01 -5.045434369425391968e-16 2.142284677455918376e-24 8.545634906358754423e-15 2.312999999999935952e+01 +1.571734059897834079e+01 1.382976314475292595e-14 -4.334590580314998760e-27 -2.135791084402753981e+01 3.745820611488959173e+01 -5.045434369425390982e-16 2.155934654129174673e-24 8.545634906358737068e-15 2.312999999999930978e+01 +1.571733836538147244e+01 1.382976369106826543e-14 1.070818208280100644e-26 -2.135790780884721940e+01 3.745820611488941410e+01 -2.741620021286372525e-14 -1.227011684011214072e-23 -4.602381967266446384e-15 2.312999999999919609e+01 diff --git a/tests/ase_traj/MoS2/coord.raw 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5.725271425949783350e-04 2.556920688122804684e-03 -3.754834218512804935e-03 2.810270597891459629e-05 5.307193094926001067e-03 4.124467746917753058e-03 5.054610257130364272e-04 -1.753480010836561652e-03 2.036079162912903320e-03 -2.848109033173590971e-04 -3.007310493755757761e-04 1.403281581804095282e-03 4.253068637640626727e-05 2.600451893179268111e-03 4.322080423698386117e-03 -4.330893753682929807e-04 7.661373849978505082e-03 3.385248551911968808e-03 -5.223117278581253080e-07 -4.550533430641251660e-03 1.797073475461873375e-03 -3.956605100781521643e-07 -8.474474810839174518e-03 3.387174953583432010e-03 -2.617729252207185212e-04 5.653490169476933953e-03 2.962520037585618707e-04 -4.202292032518248262e-05 4.614304588333573327e-03 -5.849506608112395485e-03 6.863453922761733075e-07 2.136059853303094898e-03 5.029285612731419948e-03 1.712335209464660240e-05 -1.518174357652469662e-03 -1.292826363514537657e-03 5.504264963120788015e-04 3.699751051004231909e-04 -5.501408989314682425e-03 4.958250384123223447e-04 -7.031450902217742426e-04 1.646811098916189453e-03 1.760847228970244087e-03 -6.680691304777816586e-04 -1.554432178846013425e-03 -2.716544533469370556e-04 1.330871571119346440e-03 -4.759307909410185992e-03 1.484111342626716584e-04 1.999296473447965527e-03 6.870397428852572904e-04 -3.706764030765882097e-06 2.129677783332068006e-03 -2.311167456032468120e-03 -2.899755951944548872e-05 1.125904720012790763e-03 -4.534799723700461485e-03 1.052833970438981541e-03 2.516686672743977896e-03 1.064232915124073984e-03 -1.333108032835162110e-04 2.805515789059040400e-04 -9.911789608573200357e-04 -7.991651437010733759e-05 3.726008990531943198e-03 -4.661232841657057813e-03 -7.609111209138166854e-05 6.002857647846961305e-03 4.102565053782534707e-03 5.439580889607082510e-04 -1.622957683003777192e-03 1.294027283940801538e-03 9.672805152702609703e-04 -1.381957183899657502e-03 1.468111142346308160e-03 -4.659108985609984924e-04 2.857204930134563461e-03 4.793408132377589663e-03 4.324999948198305516e-04 7.662306809585755010e-03 3.385553808151033853e-03 2.057455962621575034e-04 -5.389364680675267673e-03 1.652615979077672959e-03 -3.952008266686659319e-04 -8.793251098309298394e-03 3.139768539807752563e-03 -1.394751509039696768e-06 5.367999684254079647e-03 2.133135813818606450e-04 3.801797794869484919e-05 4.615229522193060700e-03 -5.850199445623168078e-03 -5.622820816131666926e-06 2.137251840482385680e-03 5.029211825491573980e-03 -1.812230037379841479e-04 -1.296733479294044991e-03 -1.793845150226069073e-03 -8.262818757468039986e-07 6.292729721526228899e-04 -5.436309700060317288e-03 -6.507631364559736965e-07 -1.047431576755923193e-04 1.627232589538455320e-03 1.932103478703853315e-04 2.264177944674948268e-04 -2.189992521505392236e-03 3.694830178152825467e-04 1.096542943215925115e-03 -5.092143011681361971e-03 3.458138654730113907e-04 1.849136275799825608e-03 1.021150092311664138e-03 2.118057125893754418e-04 1.625285090485794931e-04 -1.497612377117401488e-03 -6.148494757537663466e-04 6.256233790714309934e-04 -4.550102267440053055e-03 4.578039624987601170e-04 2.479749391109076391e-03 2.074947171936770973e-03 1.117993900525013432e-04 2.586225328904903252e-04 -9.937748374144353240e-04 -6.233368499273384119e-04 2.483649659265782256e-03 -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/comp_sys.py b/tests/comp_sys.py index 426df412e..f4663780b 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]) @@ -89,8 +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/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/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..50aaae4f9 --- /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 -188.11655 328.97915 0.13265 0.00000 0.00000 0.00000 1 + 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 1 + 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 1 + 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 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 -0.68383 0.04302 -0.00092 0.00555 -0.00538 1310.16782 -1455.81589 126.39275 -0.03683 0.00000 0.00000 0.00000 1 +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 1 + 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 1 + 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 1 + 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 1 + 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 1 +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 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 -1786.44584 955.45572 -771.73552 -0.04476 0.00000 0.00000 0.00000 1 +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 1 + 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 1 + 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 1 + 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 1 + 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 1 +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 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 -0.00787 -0.00232 -0.00643 -556.33963 -1245.26207 1148.12709 -0.02467 0.00000 0.00000 0.00000 1 + 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 1 + 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 1 + 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 1 +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 1 + 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 1 + 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 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 -460.14177 -537.45601 -0.02265 0.00000 0.00000 0.00000 1 +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 1 + 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 1 + 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 1 + 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 1 + H 0.85956 -0.67324 -0.02625 -0.00858 0.00347 0.00580 1285.98710 -363.38157 -442.70078 -0.03729 0.00000 0.00000 0.00000 1 +5 +time= 17.000 (fs) Energy= -8.21199 (Hartree) Temperature= 318.988 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 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 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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 0.03644 -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 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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 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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 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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 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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 + 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 1 + 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 1 + 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 1 +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 1 + 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 1 + 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 1 + 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 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 + 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 1 + 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 1 + 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 1 + 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 1 + 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 1 +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 1 + 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 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 -0.07251 0.00000 0.00000 0.00000 1 + 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 1 + 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 1 +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 -1139.92169 -509.19778 -1055.18332 0.12123 0.00000 0.00000 0.00000 1 + H -0.43911 0.18605 -0.96136 -0.00283 0.00586 -0.01459 -446.67240 -988.34401 -67.68330 -0.01934 0.00000 0.00000 0.00000 1 + H 0.82327 0.77004 0.25148 -0.02707 -0.02550 -0.00970 954.31400 -2194.38852 2779.94125 -0.08015 0.00000 0.00000 0.00000 1 + H -0.79485 0.05446 0.72940 -0.00495 -0.00063 0.00928 41.00984 370.16594 -1499.84643 -0.02594 0.00000 0.00000 0.00000 1 + H 0.40927 -0.97617 -0.01752 0.01569 -0.03410 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 -810.89901 427.34491 -0.06054 0.00000 0.00000 0.00000 1 +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 1 + 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 1 + 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 1 + 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 1 + 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 1 +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 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 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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 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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 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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 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-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 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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 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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/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 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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): 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+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 0.2000000000E+01 0.58260E+03 0.30000E+03 0.59089E+03 0.10000E+03 0.11818E+04 + TOTAL MOMENTUM + 0.77192E+00 -0.72890E+00 0.32318E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.2392474976E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733467E+03 -0.250831E+00 -0.234147E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.250814E+00 0.733428E+03 -0.242704E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.234152E+00 -0.242715E+00 0.733435E+03 + Pressure Internal(Hartree/bohr^3) + -0.4672839059E-02 0.1597965426E-05 0.1491744144E-05 + 0.1597965426E-05 -0.4672590095E-02 0.1546277052E-05 + 0.1491744144E-05 0.1546277052E-05 -0.4672635574E-02 + Position (normalized), move_x, move_y, move_z 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-0.049229903055020 + 0.027647103603906 -0.010375891235396 -0.035084341057268 + 0.021256738270810 -0.006415645870420 0.017265889508149 + 0.000768277600641 0.027333985476928 0.005183698995362 +-0.043745452851259 0.035178847449491 0.012513214518150 + 0.051724960335473 -0.037203011603299 -0.016421641447038 + 0.050653710103258 -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/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_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() 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() diff --git a/tests/test_openmx.py b/tests/test_openmx.py new file mode 100644 index 000000000..0705ed0a6 --- /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/md") + + +class TestOPENMXLabeledTraj(unittest.TestCase, TestOPENMXTRAJProps): + def setUp(self): + self.system = dpdata.LabeledSystem("openmx/Methane", fmt="openmx/md") + + +if __name__ == "__main__": + unittest.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() 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 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 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() + """ + ), + ) 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() 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__": diff --git a/tests/test_vasp_xml.py b/tests/test_vasp_xml.py index c21947870..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 @@ -47,5 +58,16 @@ 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()