diff --git a/.DS_Store b/.DS_Store new file mode 100644 index 00000000..2e407931 Binary files /dev/null and b/.DS_Store differ diff --git a/dpdata/openmx/__init__.py b/dpdata/openmx/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/dpdata/openmx/omx.py b/dpdata/openmx/omx.py new file mode 100644 index 00000000..5724430a --- /dev/null +++ b/dpdata/openmx/omx.py @@ -0,0 +1,197 @@ +#!/usr/bin/python3 +import numpy as np + +from ..unit import ( + EnergyConversion, + ForceConversion, + LengthConversion, + PressureConversion, +) + +ry2ev = EnergyConversion("rydberg", "eV").value() +kbar2evperang3 = PressureConversion("kbar", "eV/angstrom^3").value() + +length_convert = LengthConversion("bohr", "angstrom").value() +energy_convert = EnergyConversion("hartree", "eV").value() +force_convert = ForceConversion("hartree/bohr", "eV/angstrom").value() + +from collections import OrderedDict + +### iterout.c from OpenMX soure code: column numbers and physical quantities ### +# /* 1: */ +# /* 2,3,4: */ +# /* 5,6,7: force * +# /* 8: x-component of velocity */ +# /* 9: y-component of velocity */ +# /* 10: z-component of velocity */ +# /* 11: Net charge, electron charge is defined to be negative. */ +# /* 12: magnetic moment (muB) */ +# /* 13,14: angles of spin */ + + +def load_atom(lines): + atom_names = [] + atom_names_mode = False + for line in lines: + if "<Atoms.SpeciesAndCoordinates" in line: + atom_names_mode = True + elif "Atoms.SpeciesAndCoordinates>" 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 "<Atoms.SpeciesAndCoordinates" in line: + atom_types_mode = True + elif "Atoms.SpeciesAndCoordinates>" in line: + atom_types_mode = False + elif atom_types_mode: + parts = line.split() + for i, atom_name in enumerate(atom_names): + if parts[1] == atom_name: + atom_numbs[i] += 1 + atom_types.append(i) + atom_types = np.array(atom_types) + return atom_names, atom_types, atom_numbs + + +def load_cells(lines): + cell, cells = [], [] + for index, line in enumerate(lines): + if "Cell_Vectors=" in line: + parts = line.split() + cell.append([float(parts[12]), float(parts[13]), float(parts[14])]) + cell.append([float(parts[15]), float(parts[16]), float(parts[17])]) + cell.append([float(parts[18]), float(parts[19]), float(parts[20])]) + cells.append(cell) + cell = [] + cells = np.array(cells) + return cells + + +# load atom_names, atom_numbs, atom_types, cells +def load_param_file(fname, mdname): + with open(fname) as dat_file: + lines = dat_file.readlines() + atom_names, atom_types, atom_numbs = load_atom(lines) + + with open(mdname) as md_file: + lines = md_file.readlines() + cells = load_cells(lines) + return atom_names, atom_numbs, atom_types, cells + + +def load_coords(lines, atom_names, natoms): + cnt = 0 + coord, coords = [], [] + for index, line in enumerate(lines): + if "time=" in line: + continue + for atom_name in atom_names: + atom_name += " " + if atom_name in line: + cnt += 1 + parts = line.split() + for_line = [float(parts[1]), float(parts[2]), float(parts[3])] + coord.append(for_line) + if cnt == natoms: + coords.append(coord) + cnt = 0 + coord = [] + coords = np.array(coords) + return coords + + +def load_data(mdname, atom_names, natoms): + with open(mdname) as md_file: + lines = md_file.readlines() + coords = load_coords(lines, atom_names, natoms) + steps = [str(i) for i in range(1, coords.shape[0] + 1)] + return coords, steps + + +def to_system_data(fname, mdname): + data = {} + ( + data["atom_names"], + data["atom_numbs"], + data["atom_types"], + data["cells"], + ) = load_param_file(fname, mdname) + data["coords"], steps = load_data( + mdname, + data["atom_names"], + np.sum(data["atom_numbs"]), + ) + data["orig"] = np.zeros(3) + return data, steps + + +def load_energy(lines): + energy = [] + for line in lines: + if "time=" in line: + parts = line.split() + ene_line = float(parts[4]) # Hartree + energy.append(ene_line) + continue + energy = energy_convert * np.array(energy) # Hartree -> eV + return energy + + +def load_force(lines, atom_names, atom_numbs): + cnt = 0 + field, fields = [], [] + for index, line in enumerate(lines): + if "time=" in line: + continue + for atom_name in atom_names: + atom_name += " " + if atom_name in line: + cnt += 1 + parts = line.split() + for_line = [float(parts[4]), float(parts[5]), float(parts[6])] + field.append(for_line) + if cnt == np.sum(atom_numbs): + fields.append(field) + cnt = 0 + field = [] + force = force_convert * np.array(fields) + return force + + +# load energy, force +def to_system_label(fname, mdname): + atom_names, atom_numbs, atom_types, cells = load_param_file(fname, mdname) + with open(mdname) as md_file: + lines = md_file.readlines() + energy = load_energy(lines) + force = load_force(lines, atom_names, atom_numbs) + return energy, force + + +if __name__ == "__main__": + file_name = "Cdia" + fname = f"{file_name}.dat" + mdname = f"{file_name}.md" + atom_names, atom_numbs, atom_types, cells = load_param_file(fname, mdname) + coords, steps = load_data(mdname, atom_names, np.sum(atom_numbs)) + data, steps = to_system_data(fname, mdname) + energy, force = to_system_label(fname, mdname) + print(atom_names) + print(atom_numbs) + print(atom_types) + # print(cells.shape) + # print(coords.shape) + # print(len(energy)) + # print(force.shape) diff --git a/dpdata/plugins/openmx.py b/dpdata/plugins/openmx.py new file mode 100644 index 00000000..121828c2 --- /dev/null +++ b/dpdata/plugins/openmx.py @@ -0,0 +1,70 @@ +import dpdata.md.pbc +import dpdata.openmx.omx +from dpdata.format import Format + + +@Format.register("openmx/out") +class OPENMXFormat(Format): + """Format for the `OpenMX <https://www.openmx-square.org/>`. + + OpenMX (Open source package for Material eXplorer) is a nano-scale material simulation package based on DFT, norm-conserving pseudopotentials, and pseudo-atomic localized basis functions. + + Note that two output files, System.Name.dat and System.Name.md, are required. + + Use the `openmx/out` keyword argument to supply this format. + """ + + @Format.post("rot_lower_triangular") + def from_system(self, file_name: str, **kwargs) -> dict: + """Read from OpenMX output. + + Parameters + ---------- + file_name : str + file name, which is specified by a input file, i.e. System.Name.dat + **kwargs : dict + other parameters + + Returns + ------- + dict + data dict + """ + fname = f"{file_name}.dat" + mdname = f"{file_name}.md" + + data, _ = dpdata.openmx.omx.to_system_data(fname, mdname) + data["coords"] = dpdata.md.pbc.apply_pbc( + data["coords"], + data["cells"], + ) + return data + + @Format.post("rot_lower_triangular") + def from_labeled_system(self, file_name: str, **kwargs) -> dict: + """Read from OpenMX output. + + Parameters + ---------- + file_name : str + file name, which is specified by a input file, i.e. System.Name.dat + **kwargs : dict + other parameters + + Returns + ------- + dict + data dict + """ + fname = f"{file_name}.dat" + mdname = f"{file_name}.md" + + data, cs = dpdata.openmx.omx.to_system_data(fname, mdname) + data["coords"] = dpdata.md.pbc.apply_pbc( + data["coords"], + data["cells"], + ) + data["energies"], data["forces"] = dpdata.openmx.omx.to_system_label( + fname, mdname + ) + return data diff --git a/tests/openmx/Methane.dat b/tests/openmx/Methane.dat new file mode 100644 index 00000000..c3192074 --- /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 +<Definition.of.Atomic.Species + H H6.0-s2p1 H_PBE19 + C C6.0-s2p2d1 C_PBE19 +Definition.of.Atomic.Species> + +# +# Atoms +# + +Atoms.Number 5 +Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU +<Atoms.SpeciesAndCoordinates + 1 C 0.000000 0.000000 0.000000 2.0 2.0 + 2 H -0.889981 -0.629312 0.000000 0.5 0.5 + 3 H 0.000000 0.629312 -0.889981 0.5 0.5 + 4 H 0.000000 0.629312 0.889981 0.5 0.5 + 5 H 0.889981 -0.629312 0.000000 0.5 0.5 +Atoms.SpeciesAndCoordinates> +Atoms.UnitVectors.Unit Ang # Ang|AU +<Atoms.UnitVectors + 10.0 0.0 0.0 + 0.0 10.0 0.0 + 0.0 0.0 10.0 +Atoms.UnitVectors> + +# +# 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 + +<MD.TempControl + 2 + 1 300.0 + 100 300.0 +MD.TempControl> \ No newline at end of file diff --git a/tests/openmx/Methane.md b/tests/openmx/Methane.md new file mode 100644 index 00000000..45546eec --- /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 + H -0.88998 -0.62931 0.00000 -0.00264 -0.00187 -0.00000 -115.09909 1514.89279 -2751.08828 -0.03316 0.00000 0.00000 0.00000 + H 0.00000 0.62931 -0.88998 -0.00000 0.00187 -0.00264 -2453.26633 1515.59391 -2915.32873 -0.03316 0.00000 0.00000 0.00000 + H 0.00000 0.62931 0.88998 0.00000 0.00187 0.00264 -423.98365 -631.21309 815.50406 -0.03316 0.00000 0.00000 0.00000 + H 0.88998 -0.62931 0.00000 0.00264 -0.00187 0.00000 -2098.88373 -159.40205 933.81462 -0.03316 0.00000 0.00000 0.00000 +5 +time= 1.000 (fs) Energy= -8.21426 (Hartree) Temperature= 301.687 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00428 -0.00188 0.00329 -0.01298 0.02069 -0.01706 427.58932 -188.11655 328.97915 0.13478 0.00000 0.00000 0.00000 + H -0.89178 -0.61462 -0.02751 -0.00489 -0.00458 0.00269 -180.03076 1468.79536 -2751.08829 -0.02716 0.00000 0.00000 0.00000 + H -0.02453 0.64493 -0.91978 0.00460 -0.00915 0.01564 -2453.26633 1561.69134 -2980.26039 -0.05547 0.00000 0.00000 0.00000 + H -0.00424 0.62346 0.89879 -0.00053 0.00161 0.00058 -423.98365 -585.11564 880.43573 -0.03430 0.00000 0.00000 0.00000 + H 0.86964 -0.63137 0.00934 0.01379 -0.00853 -0.00187 -2033.95206 -205.49948 933.81462 -0.01785 0.00000 0.00000 0.00000 +5 +time= 2.000 (fs) Energy= -8.21187 (Hartree) Temperature= 377.783 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01676 -0.00608 0.01228 -0.02376 0.03265 -0.02692 1248.13851 -419.71438 899.18602 0.13642 0.00000 0.00000 0.00000 + H -0.88724 -0.60537 -0.04729 -0.00491 -0.00573 0.00519 453.74671 925.82447 -1977.77824 -0.02441 0.00000 0.00000 0.00000 + H -0.03806 0.65287 -0.93548 0.00919 -0.01541 0.02691 -1352.43387 793.92349 -1569.46983 -0.06773 0.00000 0.00000 0.00000 + H -0.00000 0.61523 0.91428 -0.00092 0.00090 -0.00177 423.96132 -823.31562 1549.89347 -0.03585 0.00000 0.00000 0.00000 + H 0.86483 -0.64080 0.02417 0.02038 -0.01237 -0.00337 -480.68621 -943.02542 1482.77943 -0.00843 0.00000 0.00000 0.00000 +5 +time= 3.000 (fs) Energy= -8.21043 (Hartree) Temperature= 214.995 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02660 -0.00652 0.01818 -0.02810 0.03292 -0.03038 984.16503 -44.26233 589.46443 0.14150 0.00000 0.00000 0.00000 + H -0.88678 -0.59653 -0.06650 -0.00274 -0.00549 0.00757 46.36857 883.88885 -1920.72981 -0.02457 0.00000 0.00000 0.00000 + H -0.04871 0.65562 -0.93991 0.01303 -0.01692 0.03099 -1065.36389 275.11559 -443.44391 -0.07025 0.00000 0.00000 0.00000 + H 0.00213 0.60984 0.92692 -0.00108 0.00009 -0.00377 213.15767 -538.86065 1263.81086 -0.03683 0.00000 0.00000 0.00000 + H 0.86841 -0.65392 0.03535 0.01882 -0.01053 -0.00445 357.32719 -1311.93697 1118.02123 -0.00984 0.00000 0.00000 0.00000 +5 +time= 4.000 (fs) Energy= -8.21055 (Hartree) Temperature= 137.874 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03294 -0.00265 0.02023 -0.02553 0.02262 -0.02812 634.34089 387.39901 205.52572 0.14912 0.00000 0.00000 0.00000 + H -0.89000 -0.58744 -0.08456 0.00066 -0.00452 0.00974 -321.74280 908.69533 -1806.22551 -0.02653 0.00000 0.00000 0.00000 + H -0.05528 0.65299 -0.93167 0.01567 -0.01405 0.02836 -657.19847 -262.75769 824.22767 -0.06448 0.00000 0.00000 0.00000 + H 0.00140 0.60744 0.93512 -0.00100 -0.00055 -0.00494 -73.03012 -239.68890 820.10602 -0.03697 0.00000 0.00000 0.00000 + H 0.87892 -0.66927 0.04176 0.01017 -0.00345 -0.00512 1050.76479 -1535.57933 641.15037 -0.02115 0.00000 0.00000 0.00000 +5 +time= 5.000 (fs) Energy= -8.21131 (Hartree) Temperature= 160.242 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03581 0.00467 0.01849 -0.01929 0.00549 -0.01994 287.19770 731.39894 -174.40851 0.15403 0.00000 0.00000 0.00000 + H -0.89530 -0.57808 -0.10046 0.00405 -0.00348 0.01143 -530.68847 936.31754 -1590.20562 -0.02943 0.00000 0.00000 0.00000 + H -0.05656 0.64594 -0.91209 0.01684 -0.00678 0.01884 -127.45561 -704.68083 1957.70448 -0.05091 0.00000 0.00000 0.00000 + H -0.00224 0.60727 0.93827 -0.00071 -0.00084 -0.00504 -363.76808 -16.96120 314.22237 -0.03686 0.00000 0.00000 0.00000 + H 0.89202 -0.68383 0.04302 -0.00092 0.00555 -0.00538 1310.16782 -1455.81589 126.39275 -0.03683 0.00000 0.00000 0.00000 +5 +time= 6.000 (fs) Energy= -8.21145 (Hartree) Temperature= 206.221 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03587 0.01348 0.01375 -0.01252 -0.01466 -0.00550 5.43284 881.29694 -473.55509 0.15119 0.00000 0.00000 0.00000 + H -0.90064 -0.56915 -0.11290 0.00643 -0.00272 0.01226 -533.20057 892.79728 -1243.96738 -0.03280 0.00000 0.00000 0.00000 + H -0.05156 0.63683 -0.88539 0.01641 0.00487 0.00246 499.69345 -911.39081 2670.70584 -0.02986 0.00000 0.00000 0.00000 + H -0.00824 0.60796 0.93677 -0.00024 -0.00070 -0.00411 -600.61235 69.09121 -149.61568 -0.03719 0.00000 0.00000 0.00000 + H 0.90265 -0.69439 0.03948 -0.01012 0.01311 -0.00519 1063.50481 -1055.73414 -354.42262 -0.05134 0.00000 0.00000 0.00000 +5 +time= 7.000 (fs) Energy= -8.21052 (Hartree) Temperature= 194.594 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03397 0.02128 0.00764 -0.00720 -0.03381 0.01259 -189.80370 780.11351 -611.14910 0.14026 0.00000 0.00000 0.00000 + 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 + 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 + 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 + 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 +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 + 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 + 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 + 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 + 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 +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 + 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 + 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 + 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 + 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 +5 +time= 10.000 (fs) Energy= -8.21400 (Hartree) Temperature= 233.714 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02252 0.01759 0.00066 -0.00875 -0.02001 0.00922 -453.89057 -672.22066 77.24327 0.12666 0.00000 0.00000 0.00000 + H -0.90055 -0.56466 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C -0.00922 -0.01408 0.00342 -0.00165 0.03812 -0.02220 -1035.40884 -298.80355 -260.98366 0.14226 0.00000 0.00000 0.00000 + H -0.91521 -0.60998 -0.05819 -0.00576 0.00008 -0.00825 -1055.36169 -1047.64835 637.85270 -0.02618 0.00000 0.00000 0.00000 + H 0.14755 0.74070 -0.87797 -0.01277 -0.02548 0.02672 2414.04843 1080.86898 393.34929 -0.07358 0.00000 0.00000 0.00000 + H -0.06391 0.56057 0.93753 0.00458 -0.00117 -0.00098 -446.26211 -394.80353 322.18638 -0.03318 0.00000 0.00000 0.00000 + H 0.83594 -0.66500 -0.01645 0.01562 -0.01149 0.00461 361.85248 -246.99093 -557.28559 -0.00933 0.00000 0.00000 0.00000 +5 +time= 15.000 (fs) Energy= -8.21156 (Hartree) Temperature= 227.398 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02021 -0.01196 -0.00218 0.00949 0.02603 -0.01577 -1099.16082 212.27418 -560.50527 0.15154 0.00000 0.00000 0.00000 + H -0.92917 -0.61690 -0.05793 -0.00170 0.00333 -0.00923 -1396.11220 -692.02647 26.12866 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380.53451 -512.07536 0.12645 0.00000 0.00000 0.00000 + H -0.96366 -0.60100 -0.10944 0.00633 0.00869 -0.00728 -120.45728 934.90747 -1810.93637 -0.04899 0.00000 0.00000 0.00000 + H 0.17417 0.70414 -0.76888 -0.00435 0.02875 -0.03842 -336.44744 -671.11451 1536.45118 0.01479 0.00000 0.00000 0.00000 + H -0.05181 0.55393 0.92260 -0.00140 -0.00210 0.00096 747.86726 -524.90932 -378.53649 -0.03530 0.00000 0.00000 0.00000 + H 0.86760 -0.66394 -0.02327 -0.01998 0.00821 0.00337 -513.09979 624.86448 485.09511 -0.05695 0.00000 0.00000 0.00000 +5 +time= 20.000 (fs) Energy= -8.21064 (Hartree) Temperature= 80.813 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04694 0.01171 -0.03280 0.01837 -0.03608 0.03754 -0.42516 -145.23268 -17.53199 0.12158 0.00000 0.00000 0.00000 + H -0.95989 -0.59081 -0.12795 0.00245 0.00576 -0.00588 376.47902 1019.41307 -1851.09890 -0.04625 0.00000 0.00000 0.00000 + H 0.17051 0.70813 -0.76919 -0.00348 0.02726 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0.00056 -0.00346 -0.00429 -0.00048 -1833.29785 492.96006 1408.73164 -0.03683 0.00000 0.00000 0.00000 +5 +time= 22.000 (fs) Energy= -8.21381 (Hartree) Temperature= 353.733 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03971 -0.00411 -0.01942 0.01222 0.01529 0.00091 477.04229 -927.72883 842.76496 0.12610 0.00000 0.00000 0.00000 + H -0.94632 -0.57315 -0.16334 -0.00741 -0.00159 -0.00279 688.99998 820.27619 -1749.68882 -0.03307 0.00000 0.00000 0.00000 + H 0.16204 0.74021 -0.80528 -0.00706 -0.00357 -0.00007 -477.71633 1825.46869 -2162.02589 -0.04275 0.00000 0.00000 0.00000 + H -0.02663 0.51565 0.93696 -0.00689 0.00313 0.00448 778.29454 -1499.31800 958.07829 -0.03102 0.00000 0.00000 0.00000 + H 0.81764 -0.65153 0.01705 0.00919 -0.01318 -0.00247 -1849.17672 62.78209 1649.31444 -0.01927 0.00000 0.00000 0.00000 +5 +time= 23.000 (fs) Energy= -8.21246 (Hartree) Temperature= 358.971 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03310 -0.01265 -0.00997 0.00496 0.03589 -0.01376 660.64921 -854.13852 945.15764 0.12742 0.00000 0.00000 0.00000 + 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 + 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 + 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 + 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 +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 + H -0.94092 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387.40236 -0.02621 0.00000 0.00000 0.00000 +5 +time= 27.000 (fs) Energy= -8.21293 (Hartree) Temperature= 296.712 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00236 -0.00192 0.00709 0.00074 0.00047 -0.01100 764.56387 920.90718 4.90339 0.16020 0.00000 0.00000 0.00000 + H -0.94968 -0.51874 -0.25692 0.00731 0.00049 0.01077 -243.17762 1547.02461 -1744.95893 -0.03713 0.00000 0.00000 0.00000 + H 0.11117 0.75294 -0.81730 0.00768 -0.00940 0.01419 -1071.71120 -1247.58416 1786.68833 -0.04508 0.00000 0.00000 0.00000 + H -0.03582 0.49420 0.99237 -0.00620 -0.00049 -0.00643 -982.29657 405.50167 586.95762 -0.03474 0.00000 0.00000 0.00000 + H 0.84024 -0.73368 0.05833 -0.00948 0.00890 -0.00755 1532.16069 -2100.00254 -181.66205 -0.04325 0.00000 0.00000 0.00000 +5 +time= 28.000 (fs) Energy= -8.21225 (Hartree) Temperature= 317.075 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00537 0.00830 0.00528 -0.00063 -0.02157 0.00323 773.06314 1022.59792 -180.96425 0.15525 0.00000 0.00000 0.00000 + H -0.94849 -0.50201 -0.27051 0.00935 0.00016 0.01227 119.29154 1672.96136 -1358.78731 -0.03972 0.00000 0.00000 0.00000 + H 0.10424 0.73677 -0.79379 0.01220 0.00619 -0.00160 -693.07521 -1616.86225 2350.90527 -0.02099 0.00000 0.00000 0.00000 + H -0.04869 0.49900 0.99369 -0.00428 -0.00150 -0.00709 -1287.47274 480.08759 131.44383 -0.03778 0.00000 0.00000 0.00000 + H 0.85096 -0.74938 0.05138 -0.01659 0.01673 -0.00678 1071.68460 -1569.50113 -694.65055 -0.05677 0.00000 0.00000 0.00000 +5 +time= 29.000 (fs) Energy= -8.21061 (Hartree) Temperature= 249.520 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01310 0.01671 0.00325 -0.00371 -0.04050 0.01856 772.90172 840.62745 -203.23995 0.14222 0.00000 0.00000 0.00000 + H -0.94268 -0.48611 -0.27844 0.00874 -0.00117 0.01225 580.54584 1590.05614 -793.04716 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-55.21190 -460.79461 -0.04170 0.00000 0.00000 0.00000 + H 0.84665 -0.75911 0.02840 -0.01573 0.01897 -0.00327 -686.69566 -128.55650 -1232.48403 -0.06487 0.00000 0.00000 0.00000 +5 +time= 31.000 (fs) Energy= -8.21143 (Hartree) Temperature= 152.122 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02710 0.01866 0.00576 -0.01156 -0.03574 0.01829 660.31588 -199.17771 279.55944 0.12449 0.00000 0.00000 0.00000 + H -0.92053 -0.46650 -0.27309 0.00067 -0.00540 0.00735 1222.84049 704.79912 627.88096 -0.03411 0.00000 0.00000 0.00000 + H 0.12479 0.72384 -0.75589 0.01604 0.02865 -0.02459 1480.46055 672.44409 150.80351 0.00613 0.00000 0.00000 0.00000 + H -0.09681 0.49642 0.98209 0.00238 -0.00011 -0.00022 -1679.33939 -514.84433 -445.49593 -0.04035 0.00000 0.00000 0.00000 + H 0.83150 -0.75502 0.01644 -0.00756 0.01257 -0.00087 -1515.21314 408.52149 -1196.13101 -0.05615 0.00000 0.00000 0.00000 +5 +time= 32.000 (fs) Energy= -8.21329 (Hartree) Temperature= 271.240 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03239 0.01142 0.01132 -0.01644 -0.00907 0.00060 528.42391 -724.54589 556.07818 0.12392 0.00000 0.00000 0.00000 + H -0.90879 -0.46586 -0.26117 -0.00493 -0.00724 0.00318 1174.04835 64.26836 1192.62938 -0.02782 0.00000 0.00000 0.00000 + H 0.14670 0.74095 -0.76450 0.01185 0.01342 -0.00869 2190.28990 1711.02084 -861.09672 -0.01974 0.00000 0.00000 0.00000 + H -0.11334 0.48744 0.97951 0.00457 0.00119 0.00339 -1653.24195 -898.20892 -257.74304 -0.03745 0.00000 0.00000 0.00000 + H 0.81171 -0.74849 0.00601 0.00492 0.00168 0.00148 -1979.06032 653.28998 -1042.46444 -0.03892 0.00000 0.00000 0.00000 +5 +time= 33.000 (fs) Energy= -8.21291 (Hartree) Temperature= 337.420 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03574 0.00174 0.01778 -0.02217 0.02018 -0.01656 335.50744 -967.23460 645.96455 0.12222 0.00000 0.00000 0.00000 + H -0.90070 -0.47081 -0.24677 -0.00937 -0.00804 -0.00107 808.56821 -494.94603 1439.21875 -0.02215 0.00000 0.00000 0.00000 + H 0.17325 0.76271 -0.77656 0.00627 -0.00352 0.00818 2655.64302 2176.00145 -1206.55799 -0.04714 0.00000 0.00000 0.00000 + H -0.12894 0.47699 0.97946 0.00670 0.00207 0.00599 -1559.67083 -1045.05329 -5.46461 -0.03458 0.00000 0.00000 0.00000 + H 0.79302 -0.74313 -0.00286 0.01849 -0.01067 0.00338 -1869.55196 535.75974 -886.85605 -0.01834 0.00000 0.00000 0.00000 +5 +time= 34.000 (fs) Energy= -8.21098 (Hartree) Temperature= 255.025 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03644 -0.00662 0.02285 -0.02557 0.03995 -0.02721 70.31928 -836.58632 507.48366 0.12167 0.00000 0.00000 0.00000 + H -0.89895 -0.47924 -0.23358 -0.01086 -0.00728 -0.00445 175.52512 -842.96742 1319.96327 -0.01917 0.00000 0.00000 0.00000 + H 0.20125 0.78331 -0.78535 0.00067 -0.01618 0.01989 2799.87409 2059.36990 -878.37598 -0.06587 0.00000 0.00000 0.00000 + H -0.14302 0.46803 0.98164 0.00868 0.00212 0.00686 -1408.35265 -896.41109 218.32999 -0.03256 0.00000 0.00000 0.00000 + H 0.78164 -0.74252 -0.01080 0.02698 -0.01857 0.00483 -1137.93205 61.61728 -794.41791 -0.00407 0.00000 0.00000 0.00000 +5 +time= 35.000 (fs) Energy= -8.21000 (Hartree) Temperature= 139.082 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03393 -0.01064 0.02484 -0.02289 0.04366 -0.03110 -251.07518 -401.95090 198.67450 0.12828 0.00000 0.00000 0.00000 + H -0.90469 -0.48857 -0.22449 -0.00860 -0.00484 -0.00641 -574.34869 -933.34230 908.03126 -0.01968 0.00000 0.00000 0.00000 + H 0.22753 0.79871 -0.78632 -0.00412 -0.02298 0.02525 2627.64406 1540.23634 -97.50830 -0.07355 0.00000 0.00000 0.00000 + H -0.15502 0.46279 0.98524 0.01034 0.00125 0.00594 -1199.95011 -523.35339 360.14927 -0.03124 0.00000 0.00000 0.00000 + H 0.78138 -0.74834 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0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02028 -0.00270 0.01703 -0.00570 0.01407 -0.02197 -799.24734 638.57636 -588.39688 0.15457 0.00000 0.00000 0.00000 + H -0.93247 -0.50168 -0.22403 0.00296 0.00287 -0.00671 -1558.87667 -512.69698 -285.89634 -0.02901 0.00000 0.00000 0.00000 + H 0.26652 0.80611 -0.75911 -0.00912 -0.01960 0.01880 1682.52580 -49.76950 1836.99430 -0.06113 0.00000 0.00000 0.00000 + H -0.16935 0.46437 0.99218 0.01177 -0.00219 0.00082 -520.94830 243.78892 302.33602 -0.03100 0.00000 0.00000 0.00000 + H 0.80663 -0.76941 -0.03155 0.00009 0.00486 0.00901 1528.73096 -1060.48251 -604.81308 -0.03344 0.00000 0.00000 0.00000 +5 +time= 38.000 (fs) Energy= -8.21261 (Hartree) Temperature= 356.280 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01110 0.00642 0.00789 0.00030 -0.00755 -0.00890 -918.52939 911.72968 -913.65789 0.16016 0.00000 0.00000 0.00000 + H -0.94758 -0.50328 -0.23253 0.00836 0.00639 -0.00601 -1511.65571 -160.61073 -849.48446 -0.03572 0.00000 0.00000 0.00000 + H 0.27798 0.79807 -0.73371 -0.00817 -0.00916 0.00735 1146.71156 -804.35743 2540.05630 -0.04299 0.00000 0.00000 0.00000 + H -0.16970 0.46786 0.99331 0.01119 -0.00391 -0.00191 -34.72266 348.85806 112.50205 -0.03298 0.00000 0.00000 0.00000 + H 0.82110 -0.77553 -0.03549 -0.01165 0.01420 0.00941 1446.75561 -612.73236 -394.31362 -0.04847 0.00000 0.00000 0.00000 +5 +time= 39.000 (fs) Energy= -8.21204 (Hartree) Temperature= 392.371 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00164 0.01555 -0.00305 0.00229 -0.02898 0.00864 -945.35811 913.52672 -1093.65318 0.15547 0.00000 0.00000 0.00000 + H -0.95888 -0.50145 -0.24541 0.01138 0.00866 -0.00534 -1129.99299 183.61778 -1288.45776 -0.04193 0.00000 0.00000 0.00000 + H 0.28522 0.78578 -0.70597 -0.00447 0.00642 -0.00837 723.45213 -1229.31839 2773.54907 -0.01903 0.00000 0.00000 0.00000 + H 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0.00000 0.00000 +5 +time= 41.000 (fs) Energy= -8.21090 (Hartree) Temperature= 239.861 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01667 0.02298 -0.02174 0.00315 -0.04768 0.03376 -903.70153 110.50107 -806.10562 0.13270 0.00000 0.00000 0.00000 + H -0.96441 -0.49131 -0.27751 0.00763 0.00784 -0.00494 8.40363 567.24042 -1652.20345 -0.04564 0.00000 0.00000 0.00000 + H 0.29605 0.77183 -0.66860 0.00330 0.03011 -0.03061 566.38267 -312.88769 1366.65938 0.01176 0.00000 0.00000 0.00000 + H -0.14143 0.45931 0.98532 0.00384 -0.00425 -0.00338 1354.63171 -817.06905 -369.94080 -0.04007 0.00000 0.00000 0.00000 + H 0.81832 -0.75083 -0.02371 -0.01787 0.01386 0.00527 -1070.69826 1472.76763 884.70163 -0.05875 0.00000 0.00000 0.00000 +5 +time= 42.000 (fs) Energy= -8.21263 (Hartree) Temperature= 256.217 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02538 0.01790 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0.00000 + H 0.31207 0.79508 -0.67554 -0.00505 0.00820 -0.01167 848.07631 1573.11600 -823.01270 -0.02620 0.00000 0.00000 0.00000 + H -0.10945 0.42560 0.98217 -0.00410 0.00044 0.00170 1625.69487 -1921.46323 -44.58836 -0.03564 0.00000 0.00000 0.00000 + H 0.77527 -0.71720 0.00881 0.00276 -0.00801 -0.00005 -2371.43957 1620.78482 1836.05026 -0.02860 0.00000 0.00000 0.00000 +5 +time= 44.000 (fs) Energy= -8.21258 (Hartree) Temperature= 377.813 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03984 -0.00356 -0.02304 0.01450 0.02712 0.00236 -652.31737 -1152.82974 269.42282 0.12093 0.00000 0.00000 0.00000 + H -0.95209 -0.47848 -0.32718 -0.01167 -0.00193 -0.00562 306.57967 325.90385 -1710.92322 -0.02905 0.00000 0.00000 0.00000 + H 0.31901 0.81344 -0.68754 -0.01061 -0.00779 0.00190 693.51816 1836.27648 -1200.06095 -0.05114 0.00000 0.00000 0.00000 + H -0.09424 0.40506 0.98458 -0.00804 0.00322 0.00413 1520.97104 -2054.72843 241.27206 -0.03195 0.00000 0.00000 0.00000 + H 0.75374 -0.70636 0.02923 0.01590 -0.02058 -0.00267 -2153.38021 1084.41173 2042.35588 -0.00879 0.00000 0.00000 0.00000 +5 +time= 45.000 (fs) Energy= -8.21036 (Hartree) Temperature= 263.408 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04456 -0.01286 -0.01942 0.01462 0.04423 -0.00751 -472.08529 -929.94323 362.56569 0.12021 0.00000 0.00000 0.00000 + H -0.95355 -0.47502 -0.34631 -0.01264 -0.00290 -0.00397 -145.80017 346.56272 -1912.98401 -0.02775 0.00000 0.00000 0.00000 + H 0.32196 0.82917 -0.69783 -0.01361 -0.01904 0.01155 294.91296 1573.33072 -1029.51282 -0.06693 0.00000 0.00000 0.00000 + H -0.08172 0.38716 0.98985 -0.01140 0.00534 0.00520 1252.02097 -1789.09727 527.52846 -0.02859 0.00000 0.00000 0.00000 + H 0.74119 -0.70448 0.04923 0.02315 -0.02750 -0.00518 -1255.59112 187.76283 1999.67052 0.00305 0.00000 0.00000 0.00000 +5 +time= 46.000 (fs) Energy= -8.20954 (Hartree) Temperature= 138.839 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04738 -0.01713 -0.01633 0.01655 0.04480 -0.01233 -281.82675 -427.53629 309.30787 0.12821 0.00000 0.00000 0.00000 + H -0.95994 -0.46975 -0.36771 -0.00866 -0.00180 -0.00055 -639.58960 526.27031 -2140.66614 -0.03071 0.00000 0.00000 0.00000 + H 0.31951 0.83879 -0.70272 -0.01375 -0.02433 0.01642 -244.71829 961.62482 -488.37614 -0.07189 0.00000 0.00000 0.00000 + H -0.07347 0.37506 0.99747 -0.01379 0.00621 0.00431 825.13337 -1210.79948 761.78180 -0.02623 0.00000 0.00000 0.00000 + H 0.74131 -0.71294 0.06650 0.01975 -0.02473 -0.00780 11.97729 -846.26037 1727.60961 0.00062 0.00000 0.00000 0.00000 +5 +time= 47.000 (fs) Energy= -8.21038 (Hartree) Temperature= 120.215 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04811 -0.01554 -0.01463 0.02017 0.03191 -0.01183 -73.60360 159.06481 169.45832 0.14258 0.00000 0.00000 0.00000 + H -0.96924 -0.46134 -0.39038 -0.00168 0.00038 0.00405 -929.36198 840.99116 -2266.77288 -0.03610 0.00000 0.00000 0.00000 + H 0.31167 0.84045 -0.70042 -0.01130 -0.02373 0.01666 -783.89982 166.67641 229.30100 -0.06724 0.00000 0.00000 0.00000 + H -0.07059 0.36998 1.00634 -0.01499 0.00568 0.00155 288.20849 -507.97513 887.18860 -0.02563 0.00000 0.00000 0.00000 + H 0.75257 -0.72962 0.07909 0.00788 -0.01407 -0.01037 1126.03273 -1668.20244 1259.15901 -0.01362 0.00000 0.00000 0.00000 +5 +time= 48.000 (fs) Energy= -8.21142 (Hartree) Temperature= 186.586 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04636 -0.00915 -0.01451 0.02186 0.01196 -0.00625 175.72494 638.94353 11.60717 0.15522 0.00000 0.00000 0.00000 + H -0.97775 -0.44926 -0.41225 0.00541 0.00235 0.00862 -850.85524 1208.83735 -2187.02184 -0.04186 0.00000 0.00000 0.00000 + H 0.29987 0.83388 -0.69100 -0.00645 -0.01719 0.01222 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-0.01633 0.00976 -0.01277 1595.73685 -1889.87416 -38.84124 -0.04778 0.00000 0.00000 0.00000 +5 +time= 50.000 (fs) Energy= -8.21074 (Hartree) Temperature= 256.096 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03453 0.00832 -0.01640 0.01278 -0.03139 0.01643 724.98879 858.19104 -92.02656 0.15378 0.00000 0.00000 0.00000 + H -0.97874 -0.41698 -0.44360 0.01212 0.00273 0.01357 298.83656 1700.43012 -1281.06705 -0.04907 0.00000 0.00000 0.00000 + H 0.27570 0.80530 -0.66018 0.00879 0.01165 -0.00914 -1103.88505 -1545.63040 1615.04799 -0.00981 0.00000 0.00000 0.00000 + H -0.09514 0.38259 1.02508 -0.01179 0.00039 -0.00876 -1335.85384 630.34908 352.97530 -0.03610 0.00000 0.00000 0.00000 + H 0.79520 -0.78286 0.07832 -0.02187 0.01660 -0.01200 982.93344 -1410.17358 -681.03449 -0.05880 0.00000 0.00000 0.00000 +5 +time= 51.000 (fs) Energy= -8.21013 (Hartree) Temperature= 214.350 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02527 0.01376 -0.01573 0.00560 -0.04489 0.02623 926.17876 543.06250 67.24109 0.14323 0.00000 0.00000 0.00000 + H -0.96831 -0.40044 -0.44887 0.01031 0.00094 0.01289 1042.98598 1654.30802 -526.69316 -0.04813 0.00000 0.00000 0.00000 + H 0.27039 0.79363 -0.64756 0.01540 0.02577 -0.01953 -530.90820 -1166.78411 1262.13448 0.00879 0.00000 0.00000 0.00000 + H -0.11294 0.38723 1.02521 -0.00905 -0.00072 -0.00947 -1779.29678 463.56663 12.84689 -0.04026 0.00000 0.00000 0.00000 + H 0.79573 -0.79073 0.06647 -0.02221 0.01883 -0.01002 53.08675 -786.39628 -1185.64352 -0.06363 0.00000 0.00000 0.00000 +5 +time= 52.000 (fs) Energy= -8.21131 (Hartree) Temperature= 221.194 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01490 0.01390 -0.01203 0.00077 -0.04240 0.02639 1037.00062 14.13685 369.35401 0.13536 0.00000 0.00000 0.00000 + H -0.95191 -0.38680 -0.44588 0.00527 -0.00179 0.00997 1639.67868 1363.57471 298.96243 -0.04297 0.00000 0.00000 0.00000 + H 0.27348 0.79118 -0.64259 0.01719 0.02918 -0.02129 308.99034 -245.51502 496.69289 0.01067 0.00000 0.00000 0.00000 + H -0.13445 0.38808 1.02259 -0.00588 -0.00104 -0.00795 -2151.79261 85.23427 -262.19733 -0.04221 0.00000 0.00000 0.00000 + H 0.78613 -0.79278 0.05153 -0.01731 0.01602 -0.00706 -959.89925 -205.65210 -1493.82798 -0.06085 0.00000 0.00000 0.00000 +5 +time= 53.000 (fs) Energy= -8.21376 (Hartree) Temperature= 350.238 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00416 0.00833 -0.00484 -0.00188 -0.02189 0.01553 1074.01251 -556.96776 718.81991 0.13186 0.00000 0.00000 0.00000 + H -0.93255 -0.37793 -0.43558 -0.00199 -0.00483 0.00522 1936.07985 886.64169 1030.02227 -0.03436 0.00000 0.00000 0.00000 + H 0.28536 0.79916 -0.64573 0.01352 0.01966 -0.01277 1187.23965 798.45320 -313.85916 -0.00648 0.00000 0.00000 0.00000 + H -0.15869 0.38447 1.01841 -0.00250 -0.00070 -0.00452 -2424.10415 -360.91402 -418.08935 -0.04172 0.00000 0.00000 0.00000 + H 0.76823 -0.79090 0.03541 -0.00713 0.00776 -0.00344 -1790.31346 188.64374 -1611.63355 -0.04929 0.00000 0.00000 0.00000 +5 +time= 54.000 (fs) Energy= -8.21466 (Hartree) Temperature= 500.420 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00650 -0.00109 0.00492 -0.00566 0.00854 -0.00027 1066.35312 -941.69512 976.56167 0.12752 0.00000 0.00000 0.00000 + H -0.91413 -0.37432 -0.42076 -0.00941 -0.00729 -0.00033 1842.03156 361.08700 1482.32882 -0.02493 0.00000 0.00000 0.00000 + H 0.30391 0.81397 -0.65329 0.00706 0.00388 0.00044 1855.04724 1481.38872 -755.90265 -0.03262 0.00000 0.00000 0.00000 + H -0.18434 0.37759 1.01387 0.00094 -0.00004 -0.00008 -2564.62077 -688.48637 -453.68773 -0.03972 0.00000 0.00000 0.00000 + H 0.74667 -0.78808 0.01942 0.00707 -0.00505 0.00021 -2156.40168 281.26233 -1599.40641 -0.03025 0.00000 0.00000 0.00000 +5 +time= 55.000 (fs) Energy= -8.21286 (Hartree) Temperature= 498.172 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01664 -0.01080 0.01541 -0.01189 0.03642 -0.01428 1013.67567 -971.21053 1049.13024 0.12094 0.00000 0.00000 0.00000 + H -0.90061 -0.37490 -0.40534 -0.01418 -0.00825 -0.00511 1352.09217 -57.86858 1542.36948 -0.01805 0.00000 0.00000 0.00000 + H 0.32568 0.83016 -0.65998 0.00078 -0.01037 0.01193 2177.46960 1618.81953 -668.46865 -0.05536 0.00000 0.00000 0.00000 + H -0.20998 0.37004 1.00997 0.00436 0.00045 0.00420 -2564.10686 -754.67035 -390.18737 -0.03713 0.00000 0.00000 0.00000 + H 0.72815 -0.78836 0.00415 0.02089 -0.01818 0.00323 -1851.57173 -27.40337 -1526.91967 -0.01039 0.00000 0.00000 0.00000 +5 +time= 56.000 (fs) Energy= -8.21046 (Hartree) Temperature= 341.655 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02553 -0.01701 0.02470 -0.01710 0.05053 -0.02404 889.37627 -621.05121 928.72685 0.11886 0.00000 0.00000 0.00000 + H -0.89482 -0.37753 -0.39302 -0.01407 -0.00721 -0.00774 579.18328 -262.33347 1231.24480 -0.01585 0.00000 0.00000 0.00000 + H 0.34715 0.84333 -0.66146 -0.00383 -0.01945 0.01891 2146.50021 1317.09910 -148.31780 -0.06837 0.00000 0.00000 0.00000 + H -0.23437 0.36471 1.00747 0.00764 0.00039 0.00720 -2439.11730 -532.93582 -250.17476 -0.03422 0.00000 0.00000 0.00000 + H 0.71907 -0.79557 -0.01025 0.02726 -0.02413 0.00561 -907.92774 -721.68200 -1439.67088 -0.00042 0.00000 0.00000 0.00000 +5 +time= 57.000 (fs) Energy= -8.20980 (Hartree) Temperature= 200.841 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03245 -0.01722 0.03130 -0.01770 0.04593 -0.02957 691.22198 -20.83603 659.70723 0.12680 0.00000 0.00000 0.00000 + H -0.89724 -0.37980 -0.38621 -0.00897 -0.00445 -0.00786 -242.51491 -226.97606 681.69050 -0.01824 0.00000 0.00000 0.00000 + H 0.36551 0.85089 -0.65535 -0.00639 -0.02273 0.02106 1836.54242 755.66127 611.31113 -0.07088 0.00000 0.00000 0.00000 + H -0.25640 0.36348 1.00678 0.01063 -0.00038 0.00829 -2202.94244 -123.71087 -68.99571 -0.03130 0.00000 0.00000 0.00000 + H 0.72210 -0.81080 -0.02367 0.02232 -0.01824 0.00800 302.84947 -1522.90372 -1341.96361 -0.00639 0.00000 0.00000 0.00000 +5 +time= 58.000 (fs) Energy= -8.21048 (Hartree) Temperature= 186.210 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03708 -0.01116 0.03427 -0.01552 0.02716 -0.03050 463.59524 605.95704 297.51675 0.14077 0.00000 0.00000 0.00000 + H -0.90567 -0.37992 -0.38566 -0.00099 -0.00082 -0.00620 -842.53378 -12.03825 54.90960 -0.02370 0.00000 0.00000 0.00000 + H 0.37924 0.85162 -0.64123 -0.00672 -0.02030 0.01861 1372.95231 73.07531 1411.34910 -0.06414 0.00000 0.00000 0.00000 + H -0.27485 0.36640 1.00776 0.01321 -0.00179 0.00743 -1844.60854 292.06037 97.78486 -0.02948 0.00000 0.00000 0.00000 + H 0.73459 -0.83074 -0.03562 0.00990 -0.00417 0.01058 1249.17019 -1994.04263 -1195.30561 -0.02345 0.00000 0.00000 0.00000 +5 +time= 59.000 (fs) Energy= -8.21083 (Hartree) Temperature= 242.781 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03959 -0.00064 0.03328 -0.01469 0.00240 -0.02564 251.23119 1052.17852 -99.38767 0.15183 0.00000 0.00000 0.00000 + H -0.91611 -0.37714 -0.39088 0.00701 0.00267 -0.00393 -1044.45594 277.34717 -522.02762 -0.03049 0.00000 0.00000 0.00000 + H 0.38823 0.84564 -0.62058 -0.00448 -0.01209 0.01162 898.82218 -598.25926 2065.02600 -0.04934 0.00000 0.00000 0.00000 + H -0.28835 0.37175 1.00969 0.01518 -0.00349 0.00512 -1350.50031 535.37648 193.77370 -0.02998 0.00000 0.00000 0.00000 + H 0.75054 -0.84953 -0.04512 -0.00308 0.01051 0.01273 1594.29916 -1878.72343 -950.09620 -0.04203 0.00000 0.00000 0.00000 +5 +time= 60.000 (fs) Energy= -8.21011 (Hartree) Temperature= 268.854 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04014 0.01137 0.02868 -0.01716 -0.02281 -0.01478 54.87785 1200.96470 -460.20504 0.15428 0.00000 0.00000 0.00000 + H -0.92451 -0.37170 -0.40059 0.01281 0.00534 -0.00198 -839.65015 544.23975 -971.35817 -0.03706 0.00000 0.00000 0.00000 + H 0.39369 0.83500 -0.59663 0.00042 0.00149 0.00063 545.91568 -1063.72753 2395.05233 -0.02812 0.00000 0.00000 0.00000 + H -0.29579 0.37675 1.01163 0.01626 -0.00502 0.00221 -743.96450 499.54743 193.94086 -0.03290 0.00000 0.00000 0.00000 + H 0.76367 -0.86188 -0.05092 -0.01240 0.02093 0.01379 1313.76440 -1235.16309 -579.79724 -0.05620 0.00000 0.00000 0.00000 +5 +time= 61.000 (fs) Energy= -8.20892 (Hartree) Temperature= 224.390 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03854 0.02157 0.02161 -0.02140 -0.04396 -0.00075 -160.11776 1019.79999 -706.49177 0.14852 0.00000 0.00000 0.00000 + H -0.92806 -0.36451 -0.41315 0.01519 0.00677 -0.00096 -355.16369 718.71018 -1255.55157 -0.04182 0.00000 0.00000 0.00000 + H 0.39794 0.82413 -0.57407 0.00686 0.01731 -0.01168 425.63404 -1086.98143 2256.00530 -0.00557 0.00000 0.00000 0.00000 + H -0.29668 0.37837 1.01286 0.01620 -0.00592 -0.00034 -88.42397 162.50605 122.42180 -0.03694 0.00000 0.00000 0.00000 + H 0.76932 -0.86488 -0.05176 -0.01691 0.02564 0.01357 564.67582 -299.97747 -83.70358 -0.06418 0.00000 0.00000 0.00000 +5 +time= 62.000 (fs) Energy= -8.20889 (Hartree) Temperature= 162.306 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03430 0.02697 0.01378 -0.02345 -0.05363 0.01032 -424.18037 540.36084 -783.07996 0.14056 0.00000 0.00000 0.00000 + H -0.92587 -0.35696 -0.42692 0.01366 0.00674 -0.00114 218.70919 755.41623 -1377.66653 -0.04312 0.00000 0.00000 0.00000 + H 0.40387 0.81874 -0.55785 0.01156 0.02805 -0.01967 592.29815 -538.68115 1622.16763 0.00796 0.00000 0.00000 0.00000 + H -0.29131 0.37407 1.01324 0.01478 -0.00588 -0.00179 536.51751 -429.74846 37.77412 -0.04016 0.00000 0.00000 0.00000 + H 0.76491 -0.85825 -0.04658 -0.01663 0.02456 0.01217 -441.08198 663.10448 517.06614 -0.06524 0.00000 0.00000 0.00000 +5 +time= 63.000 (fs) Energy= -8.21116 (Hartree) Temperature= 200.488 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02703 0.02576 0.00677 -0.01960 -0.04473 0.01310 -726.68189 -121.04536 -700.60450 0.13621 0.00000 0.00000 0.00000 + H -0.91896 -0.35044 -0.44088 0.00826 0.00521 -0.00262 691.48519 651.42637 -1396.23173 -0.03993 0.00000 0.00000 0.00000 + H 0.41350 0.82277 -0.55081 0.01083 0.02656 -0.01851 963.55328 402.66932 704.29510 0.00319 0.00000 0.00000 0.00000 + H -0.28065 0.36245 1.01318 0.01198 -0.00480 -0.00179 1066.47654 -1162.78093 -5.53113 -0.04126 0.00000 0.00000 0.00000 + H 0.75025 -0.84387 -0.03494 -0.01152 0.01767 0.00977 -1466.35006 1438.12485 1164.89453 -0.05820 0.00000 0.00000 0.00000 +5 +time= 64.000 (fs) Energy= -8.21407 (Hartree) Temperature= 371.227 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01697 0.01823 0.00134 -0.01092 -0.01879 0.00859 -1006.78507 -752.63963 -543.63770 0.13359 0.00000 0.00000 0.00000 + H -0.90988 -0.34577 -0.45514 -0.00005 0.00248 -0.00513 907.97805 467.21379 -1425.84674 -0.03302 0.00000 0.00000 0.00000 + H 0.42659 0.83548 -0.55180 0.00465 0.01380 -0.00966 1308.77576 1270.93298 -98.83160 -0.01786 0.00000 0.00000 0.00000 + H -0.26596 0.34394 1.01331 0.00795 -0.00276 -0.00052 1468.88540 -1850.43749 12.80645 -0.04022 0.00000 0.00000 0.00000 + H 0.72788 -0.82514 -0.01734 -0.00164 0.00522 0.00665 -2237.06932 1873.01966 1759.95409 -0.04249 0.00000 0.00000 0.00000 +5 +time= 65.000 (fs) Energy= -8.21473 (Hartree) Temperature= 523.723 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00501 0.00701 -0.00279 -0.00212 0.01373 0.00212 -1195.50915 -1122.11434 -412.39773 0.12742 0.00000 0.00000 0.00000 + H -0.90216 -0.34272 -0.47101 -0.00890 -0.00062 -0.00775 771.85719 304.72934 -1587.14395 -0.02529 0.00000 0.00000 0.00000 + H 0.44066 0.85219 -0.55657 -0.00335 -0.00239 0.00096 1406.84999 1671.23945 -476.96600 -0.04339 0.00000 0.00000 0.00000 + H -0.24865 0.32111 1.01417 0.00306 -0.00007 0.00139 1730.88610 -2283.49038 86.08560 -0.03783 0.00000 0.00000 0.00000 + H 0.70320 -0.80661 0.00463 0.01131 -0.01063 0.00326 -2467.98946 1852.97374 2196.51812 -0.02091 0.00000 0.00000 0.00000 +5 +time= 66.000 (fs) Energy= -8.21292 (Hartree) Temperature= 509.098 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00768 -0.00392 -0.00636 0.00444 0.03958 -0.00309 -1269.18006 -1093.57659 -356.97341 0.12000 0.00000 0.00000 0.00000 + H -0.89939 -0.34020 -0.49030 -0.01480 -0.00290 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0.27836 1.01972 -0.00707 0.00511 0.00353 1743.91163 -1953.87512 350.95182 -0.03092 0.00000 0.00000 0.00000 + H 0.67460 -0.78971 0.05301 0.02455 -0.02769 -0.00348 -878.91987 375.17401 2421.19964 0.00394 0.00000 0.00000 0.00000 +5 +time= 68.000 (fs) Energy= -8.21112 (Hartree) Temperature= 300.910 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03152 -0.01179 -0.01456 0.01842 0.03997 -0.00607 -1137.51151 -93.57259 -444.35031 0.13137 0.00000 0.00000 0.00000 + H -0.91494 -0.33087 -0.54185 -0.00957 -0.00243 -0.00188 -1114.23666 581.27209 -2775.56510 -0.02771 0.00000 0.00000 0.00000 + H 0.46115 0.88097 -0.55333 -0.01374 -0.02406 0.01326 137.89583 312.07712 653.67080 -0.07017 0.00000 0.00000 0.00000 + H -0.19818 0.26525 1.02457 -0.01112 0.00642 0.00224 1472.04048 -1310.74495 485.14744 -0.02771 0.00000 0.00000 0.00000 + H 0.67857 -0.79561 0.07520 0.01611 -0.01982 -0.00751 397.33695 -589.50958 2218.66513 -0.00578 0.00000 0.00000 0.00000 +5 +time= 69.000 (fs) Energy= -8.21152 (Hartree) Temperature= 306.858 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04086 -0.00705 -0.01982 0.02420 0.01994 -0.00222 -933.87820 473.59466 -526.67028 0.14650 0.00000 0.00000 0.00000 + H -0.92954 -0.32221 -0.57121 -0.00130 -0.00057 0.00488 -1459.80385 865.37807 -2936.16737 -0.03649 0.00000 0.00000 0.00000 + H 0.45708 0.87625 -0.54078 -0.01100 -0.01953 0.00995 -407.76810 -472.26477 1255.43034 -0.05972 0.00000 0.00000 0.00000 + H -0.18756 0.25926 1.02999 -0.01403 0.00652 -0.00075 1061.28606 -598.74105 542.24410 -0.02647 0.00000 0.00000 0.00000 + H 0.69182 -0.80730 0.09322 0.00223 -0.00627 -0.01175 1325.26787 -1168.74709 1802.16021 -0.02381 0.00000 0.00000 0.00000 +5 +time= 70.000 (fs) Energy= -8.21087 (Hartree) Temperature= 312.283 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04731 0.00124 -0.02558 0.02495 -0.00386 0.00540 -644.99534 829.48081 -575.99975 0.15616 0.00000 0.00000 0.00000 + H -0.94292 -0.31110 -0.59868 0.00651 0.00113 0.01117 -1338.46156 1111.36327 -2747.06171 -0.04531 0.00000 0.00000 0.00000 + H 0.44947 0.86457 -0.52365 -0.00496 -0.00915 0.00328 -760.51997 -1167.84150 1713.18081 -0.04164 0.00000 0.00000 0.00000 + H -0.18191 0.25917 1.03468 -0.01576 0.00569 -0.00458 565.69551 -9.42140 468.83494 -0.02792 0.00000 0.00000 0.00000 + H 0.70816 -0.81942 0.10513 -0.01060 0.00622 -0.01515 1633.12094 -1212.80419 1191.61116 -0.04129 0.00000 0.00000 0.00000 +5 +time= 71.000 (fs) Energy= -8.20906 (Hartree) Temperature= 248.017 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05053 0.01014 -0.03100 0.02025 -0.02694 0.01556 -322.21384 889.90315 -542.09296 0.15598 0.00000 0.00000 0.00000 + H -0.95095 -0.29866 -0.62064 0.01164 0.00209 0.01538 -802.26184 1244.39761 -2195.26431 -0.05221 0.00000 0.00000 0.00000 + H 0.44159 0.84905 -0.50469 0.00382 0.00592 -0.00579 -787.57756 -1551.94793 1895.60598 -0.01865 0.00000 0.00000 0.00000 + H -0.18179 0.26260 1.03726 -0.01642 0.00444 -0.00797 11.73269 343.58314 257.97885 -0.03130 0.00000 0.00000 0.00000 + H 0.72154 -0.82781 0.10976 -0.01917 0.01444 -0.01696 1338.41729 -838.73562 462.50832 -0.05382 0.00000 0.00000 0.00000 +5 +time= 72.000 (fs) Energy= -8.20735 (Hartree) Temperature= 130.345 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05088 0.01657 -0.03486 0.01336 -0.04421 0.02490 -35.34166 642.88195 -385.62133 0.14856 0.00000 0.00000 0.00000 + H -0.95123 -0.28651 -0.63418 0.01311 0.00210 0.01664 -28.33297 1214.38748 -1354.09054 -0.05561 0.00000 0.00000 0.00000 + H 0.43760 0.83499 -0.48758 0.01264 0.02100 -0.01442 -399.30189 -1406.00169 1711.28876 0.00224 0.00000 0.00000 0.00000 + H -0.18774 0.26685 1.03684 -0.01613 0.00325 -0.00986 -594.98053 425.13602 -41.67204 -0.03490 0.00000 0.00000 0.00000 + H 0.72756 -0.83050 0.10696 -0.02284 0.01774 -0.01702 601.88894 -269.24479 -279.75889 -0.06029 0.00000 0.00000 0.00000 +5 +time= 73.000 (fs) Energy= -8.20771 (Hartree) Temperature= 59.116 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04916 0.01798 -0.03588 0.00951 -0.04806 0.02886 171.79013 140.63051 -101.59679 0.14094 0.00000 0.00000 0.00000 + H -0.94354 -0.27648 -0.63776 0.01066 0.00116 0.01467 769.30498 1003.11641 -358.81198 -0.05420 0.00000 0.00000 0.00000 + H 0.44133 0.82801 -0.47569 0.01663 0.02823 -0.01823 373.03559 -697.66673 1188.49878 0.01044 0.00000 0.00000 0.00000 + H -0.20017 0.26952 1.03336 -0.01501 0.00240 -0.00967 -1243.23278 266.42126 -347.99182 -0.03708 0.00000 0.00000 0.00000 + H 0.72384 -0.82767 0.09756 -0.02165 0.01614 -0.01537 -371.45267 283.75436 -940.36391 -0.06010 0.00000 0.00000 0.00000 +5 +time= 74.000 (fs) Energy= -8.21055 (Hartree) Temperature= 143.638 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04601 0.01322 -0.03327 0.01132 -0.03378 0.02519 315.38577 -475.72394 260.49883 0.13702 0.00000 0.00000 0.00000 + H -0.92952 -0.26999 -0.63172 0.00459 -0.00053 0.00960 1401.52552 648.94778 604.19365 -0.04753 0.00000 0.00000 0.00000 + H 0.45431 0.83077 -0.47034 0.01277 0.02290 -0.01492 1297.84443 275.28543 535.52691 0.00013 0.00000 0.00000 0.00000 + H -0.21906 0.26921 1.02750 -0.01313 0.00194 -0.00744 -1888.61350 -30.51611 -586.52676 -0.03734 0.00000 0.00000 0.00000 + H 0.71045 -0.82102 0.08292 -0.01542 0.00939 -0.01217 -1339.93344 664.93777 -1463.21329 -0.05228 0.00000 0.00000 0.00000 +5 +time= 75.000 (fs) Energy= -8.21343 (Hartree) Temperature= 349.112 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04143 0.00333 -0.02716 0.01526 -0.00565 0.01649 458.09710 -989.13131 610.71501 0.13298 0.00000 0.00000 0.00000 + H -0.91224 -0.26743 -0.61849 -0.00386 -0.00251 0.00226 1728.58787 256.13771 1323.46596 -0.03705 0.00000 0.00000 0.00000 + 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 + 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 + 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 +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 + H -0.89557 -0.26788 -0.60220 -0.01201 -0.00397 -0.00542 1666.13916 -44.99409 1628.55751 -0.02625 0.00000 0.00000 0.00000 + H 0.49787 0.85420 -0.47103 -0.00630 -0.00576 0.00135 2328.04734 1306.43276 -112.64289 -0.04695 0.00000 0.00000 0.00000 + H -0.27227 0.26215 1.01315 -0.00719 0.00129 0.00019 -2867.57397 -401.91459 -719.83295 -0.03580 0.00000 0.00000 0.00000 + H 0.66915 -0.80875 0.04425 0.00998 -0.01741 -0.00300 -2113.92401 464.43611 -2037.64323 -0.01593 0.00000 0.00000 0.00000 +5 +time= 77.000 (fs) Energy= -8.21216 (Hartree) Temperature= 478.044 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02647 -0.01867 -0.00835 0.01174 0.04928 -0.00109 851.59291 -1003.48409 1010.49629 0.11762 0.00000 0.00000 0.00000 + H -0.88337 -0.26938 -0.58746 -0.01629 -0.00411 -0.01079 1220.69318 -150.06097 1474.26287 -0.01918 0.00000 0.00000 0.00000 + H 0.51955 0.86540 -0.47045 -0.01327 -0.01635 0.00738 2167.99024 1120.11257 58.02442 -0.06358 0.00000 0.00000 0.00000 + H -0.30326 0.25965 1.00706 -0.00322 0.00039 0.00341 -3098.40675 -249.13953 -609.12189 -0.03542 0.00000 0.00000 0.00000 + H 0.65422 -0.81177 0.02333 0.02115 -0.02911 0.00114 -1493.52131 -301.56289 -2091.57277 0.00056 0.00000 0.00000 0.00000 +5 +time= 78.000 (fs) Energy= -8.21137 (Hartree) Temperature= 394.472 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01619 -0.02331 0.00202 0.00738 0.05487 -0.00797 1028.08001 -463.62199 1037.64124 0.12015 0.00000 0.00000 0.00000 + H -0.87791 -0.26952 -0.57771 -0.01433 -0.00266 -0.01197 545.43447 -14.13667 975.04371 -0.01806 0.00000 0.00000 0.00000 + H 0.53601 0.87199 -0.46596 -0.01653 -0.02139 0.01049 1646.44181 658.52601 448.97403 -0.06992 0.00000 0.00000 0.00000 + H -0.33475 0.26074 1.00288 0.00117 -0.00113 0.00506 -3149.73809 108.55282 -417.66428 -0.03471 0.00000 0.00000 0.00000 + H 0.65087 -0.82577 0.00314 0.02236 -0.02962 0.00437 -334.42104 -1399.93440 -2019.26392 0.00254 0.00000 0.00000 0.00000 +5 +time= 79.000 (fs) Energy= -8.21222 (Hartree) Temperature= 394.930 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00469 -0.02098 0.01171 0.00417 0.04166 -0.01384 1149.93873 233.22543 968.45506 0.13354 0.00000 0.00000 0.00000 + H -0.87864 -0.26627 -0.57423 -0.00692 -0.00015 -0.00922 -73.08344 325.40424 348.19468 -0.02220 0.00000 0.00000 0.00000 + H 0.54526 0.87276 -0.45668 -0.01604 -0.02081 0.01068 924.41516 77.44149 927.68292 -0.06632 0.00000 0.00000 0.00000 + H -0.36496 0.26598 1.00078 0.00570 -0.00311 0.00497 -3021.01364 524.27148 -210.80936 -0.03361 0.00000 0.00000 0.00000 + H 0.65941 -0.84974 -0.01540 0.01310 -0.01757 0.00737 853.63685 -2397.16144 -1853.87193 -0.01141 0.00000 0.00000 0.00000 +5 +time= 80.000 (fs) Energy= -8.21282 (Hartree) Temperature= 470.058 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00755 -0.01254 0.01988 -0.00090 0.01731 -0.01739 1224.70897 844.13713 816.77957 0.14859 0.00000 0.00000 0.00000 + H -0.88227 -0.25870 -0.57626 0.00268 0.00248 -0.00453 -362.56631 756.69844 -203.53467 -0.02905 0.00000 0.00000 0.00000 + H 0.54715 0.86764 -0.44307 -0.01174 -0.01459 0.00794 189.43710 -512.16802 1360.69412 -0.05399 0.00000 0.00000 0.00000 + H -0.39198 0.27409 1.00013 0.01005 -0.00518 0.00354 -2701.43420 810.36540 -64.83451 -0.03326 0.00000 0.00000 0.00000 + H 0.67497 -0.87812 -0.03137 -0.00009 -0.00001 0.01041 1555.96366 -2838.29474 -1597.11961 -0.03228 0.00000 0.00000 0.00000 +5 +time= 81.000 (fs) Energy= -8.21160 (Hartree) Temperature= 493.569 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01996 -0.00067 0.02595 -0.01021 -0.01012 -0.01687 1241.11761 1186.60688 606.94255 0.15594 0.00000 0.00000 0.00000 + H -0.88444 -0.24721 -0.58196 0.01106 0.00442 -0.00004 -217.28047 1149.13438 -569.20737 -0.03607 0.00000 0.00000 0.00000 + H 0.54341 0.85797 -0.42690 -0.00376 -0.00285 0.00232 -374.10795 -967.24962 1617.36286 -0.03458 0.00000 0.00000 0.00000 + H 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0.00000 0.00000 0.00000 +5 +time= 83.000 (fs) Energy= -8.20696 (Hartree) Temperature= 210.272 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04069 0.01951 0.03181 -0.03227 -0.05158 -0.00736 919.21894 835.55729 201.66309 0.14519 0.00000 0.00000 0.00000 + H -0.87237 -0.21849 -0.59642 0.01720 0.00512 0.00381 929.90133 1467.72988 -718.13303 -0.04311 0.00000 0.00000 0.00000 + H 0.53295 0.84040 -0.39900 0.01551 0.02526 -0.01111 -435.37504 -677.12858 1206.33853 0.00533 0.00000 0.00000 0.00000 + H -0.43906 0.28684 0.99631 0.01756 -0.00788 -0.00037 -924.16541 -70.95118 -241.42582 -0.03960 0.00000 0.00000 0.00000 + H 0.70073 -0.92957 -0.05287 -0.01812 0.02896 0.01491 12.09104 -761.04006 -167.41612 -0.06781 0.00000 0.00000 0.00000 +5 +time= 84.000 (fs) Energy= -8.20754 (Hartree) Temperature= 94.101 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04612 0.02183 0.03263 -0.03482 -0.05139 -0.00582 542.68013 232.46794 82.42701 0.13908 0.00000 0.00000 0.00000 + H -0.85700 -0.20514 -0.60263 0.01408 0.00394 0.00240 1536.77070 1334.70246 -621.61848 -0.04062 0.00000 0.00000 0.00000 + H 0.53377 0.84214 -0.39325 0.01835 0.02799 -0.01163 82.46203 174.23806 574.63663 0.00711 0.00000 0.00000 0.00000 + H -0.44213 0.27832 0.99281 0.01694 -0.00679 0.00085 -307.42178 -851.62260 -349.19895 -0.04010 0.00000 0.00000 0.00000 + H 0.68946 -0.92684 -0.04808 -0.01465 0.02613 0.01405 -1127.50635 272.65677 479.21022 -0.06548 0.00000 0.00000 0.00000 +5 +time= 85.000 (fs) Energy= -8.21036 (Hartree) Temperature= 156.638 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04709 0.01738 0.03263 -0.02936 -0.03212 -0.00878 97.21146 -445.53394 -0.65548 0.13600 0.00000 0.00000 0.00000 + H -0.83764 -0.19444 -0.60827 0.00729 0.00201 -0.00115 1935.68761 1070.04020 -564.02574 -0.03402 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 + 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 +5 +time= 87.000 (fs) Energy= -8.21167 (Hartree) Temperature= 399.255 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03765 -0.00331 0.02905 -0.01426 0.03282 -0.01523 -629.98869 -1110.07619 -254.42829 0.11894 0.00000 0.00000 0.00000 + H -0.80041 -0.18005 -0.62605 -0.01057 -0.00234 -0.01074 1709.00172 642.47265 -1089.72070 -0.01752 0.00000 0.00000 0.00000 + H 0.56291 0.88546 -0.40143 -0.00178 -0.01206 0.01044 1144.42966 1614.12008 -358.68903 -0.05682 0.00000 0.00000 0.00000 + H -0.42367 0.21376 0.98639 0.00645 0.00102 0.00962 966.84155 -2527.19460 -16.85786 -0.03360 0.00000 0.00000 0.00000 + H 0.61291 -0.88669 -0.00031 0.02003 -0.01939 0.00583 -2719.53283 1384.51636 2009.66939 -0.01101 0.00000 0.00000 0.00000 +5 +time= 88.000 (fs) Energy= -8.21003 (Hartree) Temperature= 336.074 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02914 -0.01162 0.02460 -0.00902 0.05323 -0.01554 -850.90625 -831.31414 -445.77697 0.11128 0.00000 0.00000 0.00000 + H -0.79003 -0.17327 -0.64356 -0.01572 -0.00379 -0.01259 1037.42556 677.39963 -1751.16480 -0.01399 0.00000 0.00000 0.00000 + H 0.57195 0.89720 -0.40115 -0.00651 -0.02150 0.01490 903.98949 1173.58419 28.45165 -0.07016 0.00000 0.00000 0.00000 + H -0.41235 0.19035 0.98971 0.00224 0.00369 0.01034 1131.81255 -2340.85451 331.55986 -0.03173 0.00000 0.00000 0.00000 + H 0.59389 -0.88088 0.02149 0.02889 -0.03157 0.00286 -1901.31346 581.47976 2179.90518 0.00461 0.00000 0.00000 0.00000 +5 +time= 89.000 (fs) Energy= -8.21047 (Hartree) Temperature= 290.860 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01917 -0.01387 0.01808 -0.00223 0.05167 -0.01415 -997.22773 -224.82657 -651.42022 0.11714 0.00000 0.00000 0.00000 + H -0.78841 -0.16445 -0.66875 -0.01520 -0.00441 -0.00988 162.58773 882.57213 -2519.17522 -0.01615 0.00000 0.00000 0.00000 + H 0.57678 0.90227 -0.39490 -0.00808 -0.02485 0.01608 482.87344 507.16943 624.90354 -0.07245 0.00000 0.00000 0.00000 + H -0.40092 0.17255 0.99675 -0.00111 0.00553 0.00806 1143.21080 -1780.47201 704.01776 -0.03036 0.00000 0.00000 0.00000 + H 0.58801 -0.88672 0.04341 0.02655 -0.02789 -0.00013 -588.62297 -584.42763 2191.95221 0.00182 0.00000 0.00000 0.00000 +5 +time= 90.000 (fs) Energy= -8.21258 (Hartree) Temperature= 387.207 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00855 -0.00924 0.00961 0.00484 0.03143 -0.01016 -1061.64197 463.29603 -847.37074 0.13434 0.00000 0.00000 0.00000 + H -0.79477 -0.15301 -0.70028 -0.00975 -0.00432 -0.00305 -636.70477 1143.39525 -3152.36367 -0.02319 0.00000 0.00000 0.00000 + H 0.57714 0.89985 -0.38203 -0.00652 -0.02222 0.01419 36.36276 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0.00079 0.00760 -0.00813 1413.22995 -1672.24830 1767.95996 -0.03794 0.00000 0.00000 0.00000 +5 +time= 92.000 (fs) Energy= -8.21211 (Hartree) Temperature= 548.627 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01127 0.01199 -0.01123 0.00565 -0.02290 0.00590 -947.93959 1151.19450 -1080.78437 0.15861 0.00000 0.00000 0.00000 + H -0.81749 -0.12700 -0.76682 0.00470 -0.00297 0.01309 -1163.18170 1289.99273 -3227.59930 -0.04253 0.00000 0.00000 0.00000 + H 0.57139 0.87529 -0.34016 0.00587 -0.00085 0.00305 -302.72775 -1492.02673 2303.58583 -0.02686 0.00000 0.00000 0.00000 + H -0.37436 0.15967 1.02416 -0.00592 0.00561 -0.01019 719.53189 109.57521 762.21417 -0.03502 0.00000 0.00000 0.00000 + H 0.62398 -0.92978 0.09484 -0.01028 0.02113 -0.01183 1515.67519 -1144.69519 1314.13352 -0.05420 0.00000 0.00000 0.00000 +5 +time= 93.000 (fs) Energy= -8.20948 (Hartree) Temperature= 426.799 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01994 0.02173 -0.02171 0.00093 -0.04347 0.01474 -866.70957 974.21420 -1048.09509 0.15687 0.00000 0.00000 0.00000 + H -0.82624 -0.11638 -0.79264 0.00920 -0.00207 0.01777 -874.40081 1061.83852 -2582.00425 -0.05003 0.00000 0.00000 0.00000 + H 0.57185 0.85903 -0.31542 0.01415 0.01319 -0.00367 46.76777 -1626.25793 2474.72727 -0.00588 0.00000 0.00000 0.00000 + H -0.36944 0.16267 1.02690 -0.00724 0.00483 -0.01440 491.67305 300.12099 274.52595 -0.03801 0.00000 0.00000 0.00000 + H 0.63474 -0.93171 0.10232 -0.01696 0.02752 -0.01432 1075.46220 -193.52185 747.96800 -0.06295 0.00000 0.00000 0.00000 +5 +time= 94.000 (fs) Energy= -8.20802 (Hartree) Temperature= 267.553 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02830 0.02670 -0.03069 -0.00066 -0.05198 0.02041 -836.30256 497.24400 -897.62446 0.15168 0.00000 0.00000 0.00000 + H -0.83019 -0.10975 -0.80886 0.01052 -0.00123 0.01871 -395.02697 663.11165 -1622.50958 -0.05359 0.00000 0.00000 0.00000 + H 0.57959 0.84621 -0.29147 0.01851 0.02179 -0.00814 773.62498 -1282.12422 2394.67050 0.00533 0.00000 0.00000 0.00000 + H -0.36779 0.16507 1.02347 -0.00893 0.00417 -0.01544 165.20467 239.27588 -342.66922 -0.03903 0.00000 0.00000 0.00000 + H 0.63746 -0.92309 0.10369 -0.01930 0.02719 -0.01536 271.79731 862.67177 136.37953 -0.06439 0.00000 0.00000 0.00000 +5 +time= 95.000 (fs) Energy= -8.20911 (Hartree) Temperature= 217.463 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03671 0.02522 -0.03727 0.00504 -0.04395 0.02169 -841.07686 -148.17039 -657.64258 0.14782 0.00000 0.00000 0.00000 + H -0.82897 -0.10802 -0.81435 0.00840 -0.00058 0.01562 122.15488 173.48389 -548.50984 -0.05226 0.00000 0.00000 0.00000 + H 0.59648 0.83978 -0.26988 0.01489 0.02018 -0.00919 1688.88430 -643.57402 2158.74600 0.00026 0.00000 0.00000 0.00000 + H -0.37054 0.16521 1.01399 -0.01090 0.00377 -0.01308 -275.18446 14.62645 -948.22384 -0.03736 0.00000 0.00000 0.00000 + H 0.63066 -0.90533 0.09905 -0.01728 0.02050 -0.01484 -679.36604 1775.42929 -463.81124 -0.05847 0.00000 0.00000 0.00000 +5 +time= 96.000 (fs) Energy= -8.21127 (Hartree) Temperature= 307.946 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04475 0.01758 -0.04107 0.01598 -0.02136 0.02006 -803.85648 -764.79738 -380.21606 0.14303 0.00000 0.00000 0.00000 + H -0.82341 -0.11089 -0.81027 0.00306 -0.00015 0.00875 555.07609 -287.55884 408.14315 -0.04628 0.00000 0.00000 0.00000 + 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 + 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 + 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 +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 + H -0.81540 -0.11680 -0.79999 -0.00431 0.00017 -0.00066 801.88197 -590.45809 1027.71201 -0.03749 0.00000 0.00000 0.00000 + H 0.64858 0.84029 -0.23386 -0.00818 -0.00112 -0.00649 2762.17796 135.47420 1700.70269 -0.04067 0.00000 0.00000 0.00000 + H -0.39187 0.15939 0.98372 -0.01414 0.00353 -0.00133 -1336.64149 -349.42951 -1618.05384 -0.03025 0.00000 0.00000 0.00000 + H 0.59609 -0.85736 0.07444 0.00125 -0.01143 -0.00903 -1941.21060 2437.11787 -1451.45506 -0.02368 0.00000 0.00000 0.00000 +5 +time= 98.000 (fs) Energy= -8.20970 (Hartree) Temperature= 359.850 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 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0.00000 0.00000 0.00000 + H 0.69326 0.83807 -0.20398 -0.02379 -0.01385 -0.00542 1913.69413 -246.85970 1432.29266 -0.06702 0.00000 0.00000 0.00000 + H -0.43356 0.15831 0.95704 -0.01264 0.00171 0.00804 -2316.95470 124.53629 -1147.32669 -0.02779 0.00000 0.00000 0.00000 + H 0.57165 -0.83412 0.03887 0.02180 -0.04245 -0.00123 -744.29391 498.35799 -1824.41134 0.01145 0.00000 0.00000 0.00000 +5 +time= 100.000 (fs) Energy= -8.20909 (Hartree) Temperature= 173.944 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05074 -0.01574 -0.03191 0.02786 0.04838 0.01168 391.29100 -187.93621 542.33121 0.11439 0.00000 0.00000 0.00000 + H -0.80232 -0.12644 -0.77781 -0.01096 0.00282 -0.01462 49.67478 79.09742 215.51231 -0.02500 0.00000 0.00000 0.00000 + H 0.70328 0.83285 -0.19101 -0.02459 -0.01341 -0.00566 1001.94524 -521.57559 1297.73647 -0.06570 0.00000 0.00000 0.00000 + H -0.46035 0.16447 0.95085 -0.00905 -0.00057 0.00777 -2679.64950 616.08535 -619.38481 -0.02873 0.00000 0.00000 0.00000 + H 0.57753 -0.84596 0.02134 0.01692 -0.03711 0.00103 588.79552 -1184.21291 -1752.54822 0.00504 0.00000 0.00000 0.00000 +5 +time= 101.000 (fs) Energy= -8.21200 (Hartree) Temperature= 316.373 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04312 -0.01104 -0.02485 0.02454 0.02678 0.00804 761.39799 469.80902 706.24451 0.13239 0.00000 0.00000 0.00000 + H -0.80469 -0.11969 -0.78172 -0.00318 0.00421 -0.00886 -236.37590 674.78248 -390.37522 -0.03042 0.00000 0.00000 0.00000 + H 0.70373 0.82560 -0.17968 -0.02045 -0.00853 -0.00622 44.57138 -725.27845 1132.79254 -0.05509 0.00000 0.00000 0.00000 + 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 + 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 +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 + H -0.80627 -0.10749 -0.78911 0.00593 0.00518 -0.00116 -158.61894 1220.07481 -739.49120 -0.03790 0.00000 0.00000 0.00000 + H 0.69645 0.81753 -0.17054 -0.01150 0.00061 -0.00705 -727.75521 -806.93467 913.85296 -0.03697 0.00000 0.00000 0.00000 + H -0.51734 0.18706 0.95138 0.00210 -0.00618 -0.00066 -2827.08331 1214.49507 176.78324 -0.03471 0.00000 0.00000 0.00000 + H 0.61490 -0.90301 -0.00814 -0.01113 0.00147 0.00487 2062.23741 -3150.52117 -1359.88156 -0.03918 0.00000 0.00000 0.00000 +5 +time= 103.000 (fs) Energy= -8.21177 (Hartree) Temperature= 558.667 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01877 0.00846 -0.00758 -0.00108 -0.02717 0.00086 1336.02864 1030.73498 899.11168 0.15565 0.00000 0.00000 0.00000 + H -0.80318 -0.09158 -0.79654 0.01323 0.00543 0.00546 309.21546 1590.87085 -742.73209 -0.04445 0.00000 0.00000 0.00000 + H 0.68527 0.81092 -0.16433 0.00073 0.01259 -0.00800 -1118.30133 -661.08736 620.63764 -0.01512 0.00000 0.00000 0.00000 + H -0.54282 0.19732 0.95337 0.00781 -0.00820 -0.00522 -2547.97092 1026.06066 198.20116 -0.03943 0.00000 0.00000 0.00000 + H 0.63180 -0.93264 -0.01880 -0.02065 0.01735 0.00687 1690.20472 -2962.38045 -1066.36381 -0.05665 0.00000 0.00000 0.00000 +5 +time= 104.000 (fs) Energy= -8.20935 (Hartree) Temperature= 459.090 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00485 0.01637 0.00167 -0.01675 -0.04564 -0.00151 1392.81189 791.03587 924.84459 0.15469 0.00000 0.00000 0.00000 + H -0.79297 -0.07428 -0.80106 0.01698 0.00489 0.00925 1021.29022 1730.61483 -451.68696 -0.04774 0.00000 0.00000 0.00000 + H 0.67505 0.80923 -0.16184 0.01202 0.02308 -0.00836 -1021.53045 -168.60710 249.43886 0.00293 0.00000 0.00000 0.00000 + H -0.56385 0.20227 0.95300 0.01233 -0.00909 -0.00789 -2102.40735 495.19007 -36.58190 -0.04340 0.00000 0.00000 0.00000 + H 0.63915 -0.95499 -0.02586 -0.02457 0.02679 0.00849 734.30656 -2235.61781 -705.58781 -0.06647 0.00000 0.00000 0.00000 +5 +time= 105.000 (fs) Energy= -8.20868 (Hartree) Temperature= 327.428 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00758 0.01911 0.01083 -0.02481 -0.05046 -0.00436 1243.09847 273.96543 915.74544 0.15232 0.00000 0.00000 0.00000 + H -0.77520 -0.05785 -0.80105 0.01666 0.00369 0.00957 1776.64376 1642.66327 0.84553 -0.04640 0.00000 0.00000 0.00000 + H 0.66995 0.81562 -0.16349 0.01677 0.02575 -0.00689 -510.20365 638.92547 -164.69164 0.00793 0.00000 0.00000 0.00000 + H -0.57961 0.19946 0.94872 0.01484 -0.00877 -0.00784 -1575.93375 -280.95959 -427.60335 -0.04489 0.00000 0.00000 0.00000 + H 0.63359 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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 0.02357 0.00614 0.02733 -0.01498 -0.01334 -0.01268 645.48831 -929.30411 779.37560 0.14689 0.00000 0.00000 0.00000 + H -0.72299 -0.03301 -0.78952 0.00532 0.00050 0.00039 2811.57274 1093.62329 706.23140 -0.03114 0.00000 0.00000 0.00000 + H 0.67680 0.84986 -0.17608 0.00464 0.00341 0.00275 556.27450 1950.32212 -729.31391 -0.02627 0.00000 0.00000 0.00000 + H -0.59507 0.16893 0.92896 0.01232 -0.00488 0.00054 -514.35741 -1906.96085 -1137.32015 -0.03913 0.00000 0.00000 0.00000 + H 0.58471 -0.96295 -0.02156 -0.00736 0.01432 0.00895 -2988.18911 662.94510 569.61122 -0.05034 0.00000 0.00000 0.00000 +5 +time= 108.000 (fs) Energy= -8.21272 (Hartree) Temperature= 486.027 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02771 -0.00605 0.03365 -0.00857 0.01868 -0.01597 413.95640 -1218.74083 632.12251 0.13370 0.00000 0.00000 0.00000 + H 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0.00000 0.00000 0.00000 + H -0.59385 0.12064 0.90719 0.00245 0.00137 0.01363 199.23038 -2447.63052 -971.50008 -0.02964 0.00000 0.00000 0.00000 + H 0.51672 -0.94251 -0.00093 0.02167 -0.02680 0.00516 -3279.43423 909.61223 1147.12459 -0.00427 0.00000 0.00000 0.00000 +5 +time= 110.000 (fs) Energy= -8.20722 (Hartree) Temperature= 185.887 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03223 -0.02337 0.04010 -0.00612 0.06281 -0.01999 179.44041 -614.67920 208.05824 0.10400 0.00000 0.00000 0.00000 + H -0.64687 -0.00475 -0.78819 -0.01414 -0.00286 -0.01533 2063.31483 1075.77771 -652.73668 -0.01316 0.00000 0.00000 0.00000 + H 0.68575 0.88873 -0.18643 -0.00783 -0.02536 0.01510 -76.56431 634.44544 60.16190 -0.07261 0.00000 0.00000 0.00000 + H -0.59131 0.09985 0.90265 -0.00171 0.00402 0.01697 254.22930 -2079.21707 -453.86418 -0.02652 0.00000 0.00000 0.00000 + H 0.49394 -0.94360 0.01155 0.02965 -0.03840 0.00322 -2278.22522 -108.48366 1247.78588 0.00829 0.00000 0.00000 0.00000 +5 +time= 111.000 (fs) Energy= -8.20815 (Hartree) Temperature= 111.934 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03321 -0.02191 0.03964 -0.00586 0.05239 -0.02110 98.36917 146.31610 -46.55874 0.11029 0.00000 0.00000 0.00000 + H -0.63374 0.00960 -0.80398 -0.01328 -0.00412 -0.01188 1313.00660 1434.34192 -1579.19244 -0.01629 0.00000 0.00000 0.00000 + H 0.68058 0.88758 -0.18012 -0.00444 -0.02358 0.01564 -516.58744 -114.64067 631.79916 -0.06786 0.00000 0.00000 0.00000 + H -0.59015 0.08603 0.90475 -0.00316 0.00565 0.01563 115.44961 -1381.83759 209.98006 -0.02578 0.00000 0.00000 0.00000 + H 0.48521 -0.95859 0.02389 0.02659 -0.03015 0.00168 -872.95009 -1499.42356 1234.54280 -0.00035 0.00000 0.00000 0.00000 +5 +time= 112.000 (fs) Energy= -8.21079 (Hartree) Temperature= 247.229 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03342 -0.01309 0.03645 -0.00814 0.02316 -0.01981 20.52261 881.87015 -319.02067 0.12768 0.00000 0.00000 0.00000 + H -0.62767 0.02709 -0.82747 -0.00900 -0.00550 -0.00423 607.22408 1748.99218 -2348.91972 -0.02301 0.00000 0.00000 0.00000 + H 0.67271 0.88000 -0.16795 0.00249 -0.01575 0.01424 -787.45502 -758.34856 1216.63691 -0.05276 0.00000 0.00000 0.00000 + H -0.59108 0.08017 0.91270 -0.00161 0.00619 0.00968 -92.42760 -586.30685 794.61823 -0.02838 0.00000 0.00000 0.00000 + H 0.48904 -0.98326 0.03521 0.01615 -0.00798 0.00008 383.57243 -2466.53840 1132.32789 -0.02354 0.00000 0.00000 0.00000 +5 +time= 113.000 (fs) Energy= -8.21159 (Hartree) Temperature= 406.961 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03266 0.00009 0.03060 -0.01555 -0.01101 -0.01552 -75.91702 1317.89660 -585.34325 0.14259 0.00000 0.00000 0.00000 + H -0.62664 0.04526 -0.85489 -0.00342 -0.00656 0.00471 102.47561 1817.29544 -2741.17934 -0.03137 0.00000 0.00000 0.00000 + H 0.66544 0.86805 -0.15062 0.01218 -0.00303 0.01128 -726.75192 -1194.38529 1733.48001 -0.03049 0.00000 0.00000 0.00000 + H -0.59341 0.08074 0.92357 0.00167 0.00597 0.00122 -233.53942 57.70875 1087.39715 -0.03383 0.00000 0.00000 0.00000 + H 0.50021 -1.00846 0.04474 0.00502 0.01465 -0.00176 1116.72071 -2520.09897 952.19430 -0.04690 0.00000 0.00000 0.00000 +5 +time= 114.000 (fs) Energy= -8.21005 (Hartree) Temperature= 417.107 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03019 0.01336 0.02251 -0.02513 -0.03916 -0.00965 -246.78789 1327.02600 -808.69496 0.14932 0.00000 0.00000 0.00000 + H -0.62836 0.06075 -0.88157 0.00163 -0.00686 0.01222 -171.50741 1548.84972 -2668.05037 -0.03921 0.00000 0.00000 0.00000 + H 0.66312 0.85516 -0.12931 0.02191 0.01057 0.00783 -232.71992 -1289.13574 2130.15638 -0.00795 0.00000 0.00000 0.00000 + H -0.59598 0.08480 0.93346 0.00480 0.00538 -0.00693 -257.03555 405.97350 988.95971 -0.03983 0.00000 0.00000 0.00000 + H 0.51279 -1.02590 0.05181 -0.00328 0.03001 -0.00353 1258.29413 -1744.42344 707.26916 -0.06232 0.00000 0.00000 0.00000 +5 +time= 115.000 (fs) Energy= -8.20870 (Hartree) Temperature= 320.730 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02485 0.02275 0.01289 -0.02967 -0.05333 -0.00432 -533.95828 938.97578 -961.93362 0.15208 0.00000 0.00000 0.00000 + H -0.63110 0.07060 -0.90336 0.00503 -0.00623 0.01661 -273.94542 985.66353 -2179.32290 -0.04449 0.00000 0.00000 0.00000 + H 0.66975 0.84522 -0.10529 0.02642 0.01811 0.00520 663.32034 -994.36393 2402.66740 0.00469 0.00000 0.00000 0.00000 + H -0.59802 0.08925 0.93881 0.00635 0.00468 -0.01257 -203.44430 444.99078 535.31739 -0.04359 0.00000 0.00000 0.00000 + H 0.52194 -1.03083 0.05601 -0.00821 0.03672 -0.00496 914.37597 -492.59143 420.58237 -0.06869 0.00000 0.00000 0.00000 +5 +time= 116.000 (fs) Energy= -8.20983 (Hartree) Temperature= 298.008 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01582 0.02576 0.00246 -0.02344 -0.04947 -0.00007 -903.58052 301.54320 -1042.66043 0.15601 0.00000 0.00000 0.00000 + H -0.63382 0.07323 -0.91760 0.00620 -0.00480 0.01705 -272.42897 262.49544 -1424.19776 -0.04583 0.00000 0.00000 0.00000 + H 0.68692 0.84003 -0.07933 0.02143 0.01483 0.00354 1717.60136 -519.26943 2596.24687 0.00035 0.00000 0.00000 0.00000 + H -0.59939 0.09184 0.93735 0.00571 0.00400 -0.01467 -137.09677 258.86362 -146.24887 -0.04361 0.00000 0.00000 0.00000 + H 0.52458 -1.02184 0.05716 -0.00996 0.03540 -0.00586 264.18442 898.58956 114.06277 -0.06691 0.00000 0.00000 0.00000 +5 +time= 117.000 (fs) Energy= -8.21268 (Hartree) Temperature= 434.695 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00342 0.02210 -0.00816 -0.00794 -0.03085 0.00433 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0.00000 + H 0.49820 -0.93449 0.04362 0.00617 -0.01270 -0.00410 -1154.59951 3440.36729 -684.68676 -0.01697 0.00000 0.00000 0.00000 +5 +time= 120.000 (fs) Energy= -8.20979 (Hartree) Temperature= 463.566 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03569 -0.00537 -0.03513 0.02905 0.04508 0.01927 -1129.80492 -856.04702 -748.12455 0.11795 0.00000 0.00000 0.00000 + H -0.63817 0.03912 -0.91589 -0.00782 0.00423 -0.01311 -79.61402 -926.17529 305.15192 -0.02542 0.00000 0.00000 0.00000 + H 0.78298 0.80709 0.03185 -0.02517 -0.01690 -0.00922 1752.81461 -1636.73265 2682.00241 -0.07058 0.00000 0.00000 0.00000 + H -0.60629 0.08763 0.87679 -0.01128 0.00202 0.00555 -343.69385 -0.50342 -1804.53019 -0.02611 0.00000 0.00000 0.00000 + H 0.49113 -0.90551 0.03586 0.01539 -0.03436 -0.00230 -707.43152 2897.97307 -775.94285 0.00417 0.00000 0.00000 0.00000 +5 +time= 121.000 (fs) Energy= -8.20761 (Hartree) Temperature= 230.126 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04347 -0.00900 -0.04026 0.03154 0.05113 0.02094 -777.41773 -362.19455 -513.56459 0.10830 0.00000 0.00000 0.00000 + H -0.64051 0.03501 -0.91776 -0.00877 0.00563 -0.01714 -234.02452 -411.03817 -186.98347 -0.02459 0.00000 0.00000 0.00000 + H 0.79042 0.78547 0.05566 -0.02668 -0.01368 -0.01227 744.51631 -2161.96116 2381.14605 -0.07138 0.00000 0.00000 0.00000 + H -0.61297 0.09169 0.86301 -0.01390 0.00083 0.00985 -668.46679 405.68788 -1378.15703 -0.02385 0.00000 0.00000 0.00000 + H 0.49394 -0.89038 0.02850 0.01799 -0.04384 -0.00113 281.08916 1513.37529 -736.14919 0.01152 0.00000 0.00000 0.00000 +5 +time= 122.000 (fs) Energy= -8.20867 (Hartree) Temperature= 153.047 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04721 -0.00617 -0.04272 0.03158 0.03684 0.01998 -374.24072 282.87855 -246.28121 0.11469 0.00000 0.00000 0.00000 + H -0.64445 0.03800 -0.92628 -0.00546 0.00611 -0.01446 -394.46482 298.92062 -852.08283 -0.02880 0.00000 0.00000 0.00000 + 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 + 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 + 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 +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 + H -0.64825 0.04795 -0.94010 0.00085 0.00580 -0.00660 -380.06432 995.32819 -1382.09822 -0.03677 0.00000 0.00000 0.00000 + H 0.77619 0.73841 0.08968 -0.01273 0.00546 -0.01405 -1126.11821 -2303.43881 1446.17363 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2285.05566 -2211.13728 -397.23403 -0.04354 0.00000 0.00000 0.00000 +5 +time= 125.000 (fs) Energy= -8.20832 (Hartree) Temperature= 296.984 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03640 0.02240 -0.03560 -0.00397 -0.04320 0.00791 632.73908 946.80477 437.32326 0.14397 0.00000 0.00000 0.00000 + H -0.64441 0.07970 -0.96831 0.01241 0.00389 0.01035 464.15713 1685.56203 -1277.62607 -0.05203 0.00000 0.00000 0.00000 + H 0.74883 0.71091 0.10332 0.01582 0.03135 -0.00923 -1240.64890 -924.47680 446.45969 0.00553 0.00000 0.00000 0.00000 + H -0.67315 0.13456 0.86397 0.00084 -0.00731 -0.00735 -1768.97141 927.12242 470.43283 -0.03979 0.00000 0.00000 0.00000 + H 0.56965 -0.95217 0.01000 -0.02492 0.01522 -0.00150 1630.70416 -2180.81326 -354.63763 -0.05768 0.00000 0.00000 0.00000 +5 +time= 126.000 (fs) Energy= -8.20710 (Hartree) Temperature= 180.894 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02986 0.02723 -0.02999 -0.01362 -0.05290 0.00511 654.52002 482.64051 560.98151 0.14675 0.00000 0.00000 0.00000 + H -0.63329 0.09562 -0.97510 0.01427 0.00273 0.01424 1111.82101 1591.93359 -678.76407 -0.05387 0.00000 0.00000 0.00000 + H 0.74458 0.71424 0.10413 0.02182 0.03509 -0.00668 -425.34679 333.65969 81.35671 0.01564 0.00000 0.00000 0.00000 + H -0.69006 0.13738 0.86595 0.00553 -0.00781 -0.01161 -1690.91679 282.19367 197.98004 -0.04441 0.00000 0.00000 0.00000 + H 0.57405 -0.96934 0.00661 -0.02785 0.02282 -0.00089 440.23457 -1716.63424 -339.05483 -0.06411 0.00000 0.00000 0.00000 +5 +time= 127.000 (fs) Energy= -8.20891 (Hartree) Temperature= 169.182 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02467 0.02554 -0.02359 -0.01074 -0.04613 0.00451 518.46018 -169.26400 640.33157 0.15286 0.00000 0.00000 0.00000 + H -0.61596 0.10855 -0.97431 0.01291 0.00169 0.01383 1733.21241 1293.69602 78.89896 -0.05039 0.00000 0.00000 0.00000 + H 0.75025 0.73053 0.10223 0.01566 0.02706 -0.00535 567.53367 1628.59007 -190.55947 0.00669 0.00000 0.00000 0.00000 + H -0.70506 0.13203 0.86278 0.00831 -0.00722 -0.01281 -1499.67779 -535.01246 -316.86006 -0.04562 0.00000 0.00000 0.00000 + H 0.56393 -0.97959 0.00335 -0.02603 0.02452 -0.00009 -1011.73961 -1025.57350 -326.19078 -0.06354 0.00000 0.00000 0.00000 +5 +time= 128.000 (fs) Energy= -8.21239 (Hartree) Temperature= 321.443 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02104 0.01747 -0.01656 0.00017 -0.02639 0.00516 363.86267 -806.32727 702.06192 0.15808 0.00000 0.00000 0.00000 + H -0.59338 0.11786 -0.96629 0.00876 0.00099 0.00937 2257.63605 931.12355 802.14767 -0.04255 0.00000 0.00000 0.00000 + H 0.76253 0.75568 0.09811 0.00220 0.01117 -0.00445 1227.36011 2514.95769 -411.94666 -0.01592 0.00000 0.00000 0.00000 + H -0.71708 0.11867 0.85373 0.00864 -0.00565 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(fs) Energy= -8.21388 (Hartree) Temperature= 583.638 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01378 -0.00855 -0.00053 0.01560 0.02859 0.00411 408.93767 -1359.91807 836.38803 0.14043 0.00000 0.00000 0.00000 + H -0.53873 0.13014 -0.93878 -0.00368 0.00094 -0.00655 2824.24616 574.05865 1444.75630 -0.02381 0.00000 0.00000 0.00000 + H 0.78353 0.80655 0.08540 -0.01853 -0.01837 -0.00032 812.19958 2349.49075 -682.82826 -0.06195 0.00000 0.00000 0.00000 + H -0.72996 0.07705 0.82351 0.00195 -0.00054 0.00097 -463.20923 -2221.54958 -1630.68322 -0.03442 0.00000 0.00000 0.00000 + H 0.46745 -0.97183 -0.00251 0.00467 -0.01062 0.00183 -3820.81249 654.39036 -88.85217 -0.02024 0.00000 0.00000 0.00000 +5 +time= 131.000 (fs) Energy= -8.21107 (Hartree) Temperature= 484.549 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00786 -0.01967 0.00843 0.01522 0.05214 0.00058 591.46772 -1112.11431 896.10172 0.12232 0.00000 0.00000 0.00000 + H -0.51112 0.13764 -0.92713 -0.00875 0.00090 -0.01289 2760.97495 749.97415 1164.80307 -0.01850 0.00000 0.00000 0.00000 + H 0.78371 0.82230 0.07883 -0.02064 -0.02588 0.00289 18.07206 1574.89656 -656.28328 -0.07390 0.00000 0.00000 0.00000 + H -0.73245 0.05587 0.80810 -0.00329 0.00221 0.00778 -249.28258 -2118.54741 -1540.77431 -0.02942 0.00000 0.00000 0.00000 + H 0.43272 -0.96922 -0.00207 0.01743 -0.02933 0.00164 -3472.85565 261.25100 43.63200 -0.00050 0.00000 0.00000 0.00000 +5 +time= 132.000 (fs) Energy= -8.20927 (Hartree) Temperature= 331.357 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00007 -0.02499 0.01762 0.01213 0.05962 -0.00530 793.37872 -532.60433 919.65373 0.11282 0.00000 0.00000 0.00000 + H -0.48643 0.14922 -0.92162 -0.01111 -0.00004 -0.01450 2469.52844 1157.85605 551.55676 -0.01779 0.00000 0.00000 0.00000 + H 0.77512 0.82895 0.07390 -0.01733 -0.02750 0.00636 -858.88863 664.57001 -493.05939 -0.07534 0.00000 0.00000 0.00000 + H -0.73517 0.03940 0.79674 -0.00718 0.00443 0.01229 -271.81335 -1646.23148 -1136.82032 -0.02559 0.00000 0.00000 0.00000 + H 0.40796 -0.97741 -0.00062 0.02347 -0.03646 0.00112 -2475.43974 -818.95707 145.50222 0.00590 0.00000 0.00000 0.00000 +5 +time= 133.000 (fs) Energy= -8.21013 (Hartree) Temperature= 305.023 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00974 -0.02282 0.02639 0.00615 0.04455 -0.01248 966.91809 217.73460 876.53823 0.11776 0.00000 0.00000 0.00000 + H -0.46597 0.16581 -0.92345 -0.01060 -0.00216 -0.01085 2046.11936 1659.27867 -183.43105 -0.02109 0.00000 0.00000 0.00000 + H 0.75923 0.82709 0.07189 -0.00876 -0.02262 0.00974 -1588.30668 -185.87928 -201.10732 -0.06501 0.00000 0.00000 0.00000 + H -0.74019 0.03016 0.79121 -0.00769 0.00576 0.01272 -501.84386 -924.83197 -552.50615 -0.02482 0.00000 0.00000 0.00000 + H 0.39600 -0.99851 0.00118 0.02086 -0.02548 0.00082 -1196.49228 -2110.33974 179.83940 -0.00684 0.00000 0.00000 0.00000 +5 +time= 134.000 (fs) Energy= -8.21130 (Hartree) Temperature= 406.253 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02049 -0.01410 0.03384 -0.00622 0.01329 -0.01900 1074.87078 871.57839 744.92917 0.12898 0.00000 0.00000 0.00000 + H -0.44990 0.18603 -0.93142 -0.00813 -0.00498 -0.00375 1607.05085 2022.14907 -797.22242 -0.02689 0.00000 0.00000 0.00000 + H 0.73987 0.81879 0.07388 0.00482 -0.01087 0.01272 -1936.75155 -830.36789 198.76084 -0.04329 0.00000 0.00000 0.00000 + H -0.74816 0.02843 0.79115 -0.00423 0.00617 0.00902 -797.53905 -172.26143 -6.00301 -0.02840 0.00000 0.00000 0.00000 + H 0.39513 -1.02747 0.00259 0.01369 -0.00355 0.00099 -86.48233 -2895.44088 140.57480 -0.03041 0.00000 0.00000 0.00000 +5 +time= 135.000 (fs) Energy= -8.20995 (Hartree) Temperature= 437.208 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03098 -0.00223 0.03908 -0.02497 -0.02156 -0.02367 1048.98939 1187.23842 524.51352 0.13544 0.00000 0.00000 0.00000 + H -0.43783 0.20640 -0.94266 -0.00489 -0.00755 0.00400 1207.30066 2037.29724 -1123.71130 -0.03334 0.00000 0.00000 0.00000 + H 0.72288 0.80773 0.08072 0.02128 0.00567 0.01507 -1698.94659 -1105.61851 683.52187 -0.01490 0.00000 0.00000 0.00000 + H -0.75821 0.03235 0.79411 0.00173 0.00594 0.00308 -1005.15173 391.70587 296.14564 -0.03519 0.00000 0.00000 0.00000 + H 0.40101 -1.05557 0.00307 0.00674 0.01754 0.00148 587.75522 -2810.04936 47.85587 -0.05202 0.00000 0.00000 0.00000 +5 +time= 136.000 (fs) Energy= -8.20705 (Hartree) Temperature= 286.155 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03903 0.00838 0.04143 -0.04233 -0.04738 -0.02613 805.36165 1060.68254 234.33995 0.13678 0.00000 0.00000 0.00000 + H 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0.00000 + H -0.77862 0.04481 0.79573 0.01174 0.00452 -0.00614 -980.88423 599.06643 -94.23863 -0.04515 0.00000 0.00000 0.00000 + H 0.41458 -1.08289 0.00039 -0.00048 0.03682 0.00243 576.30275 -748.16723 -195.76825 -0.06876 0.00000 0.00000 0.00000 +5 +time= 138.000 (fs) Energy= -8.20879 (Hartree) Temperature= 119.334 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03957 0.01268 0.03605 -0.03711 -0.03928 -0.02207 -273.12457 -123.41583 -439.50454 0.15066 0.00000 0.00000 0.00000 + H -0.42451 0.23105 -0.96647 0.00197 -0.00770 0.01305 66.68037 -33.78732 -418.60934 -0.03939 0.00000 0.00000 0.00000 + H 0.74020 0.80092 0.13506 0.02300 0.00936 0.01317 1930.12514 390.17221 2380.97231 -0.00285 0.00000 0.00000 0.00000 + H -0.78667 0.04847 0.78943 0.01282 0.00355 -0.00693 -805.53341 366.68509 -629.97042 -0.04421 0.00000 0.00000 0.00000 + H 0.41608 -1.07679 -0.00270 -0.00083 0.03402 0.00266 150.24067 609.79461 -309.30132 -0.06421 0.00000 0.00000 0.00000 +5 +time= 139.000 (fs) Energy= -8.21218 (Hartree) Temperature= 337.747 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03150 0.00563 0.02858 -0.01880 -0.01333 -0.01456 -807.30118 -704.76868 -746.75856 0.15694 0.00000 0.00000 0.00000 + H -0.42667 0.22274 -0.96639 0.00196 -0.00495 0.00899 -215.98161 -831.41948 8.78480 -0.03498 0.00000 0.00000 0.00000 + H 0.76703 0.80524 0.16321 0.00470 -0.00740 0.00779 2682.76045 432.52844 2814.38587 -0.02978 0.00000 0.00000 0.00000 + H -0.79221 0.04970 0.77757 0.01090 0.00254 -0.00497 -553.59833 123.07026 -1186.20316 -0.04016 0.00000 0.00000 0.00000 + H 0.41338 -1.05813 -0.00663 0.00112 0.02316 0.00268 -269.87800 1866.05750 -393.20605 -0.05202 0.00000 0.00000 0.00000 +5 +time= 140.000 (fs) Energy= -8.21351 (Hartree) Temperature= 544.843 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02013 -0.00434 0.01886 -0.00125 0.01520 -0.00477 -1136.82436 -997.11465 -971.91718 0.15197 0.00000 0.00000 0.00000 + 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 + 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 + 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 + 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 +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 + H -0.43464 0.19593 -0.96068 -0.00132 0.00263 -0.00716 -427.10507 -1367.84560 283.33507 -0.02308 0.00000 0.00000 0.00000 + H 0.81372 0.79198 0.22368 -0.02228 -0.02615 -0.00478 2005.91513 -1157.07588 3013.73252 -0.07251 0.00000 0.00000 0.00000 + H -0.79526 0.05076 0.74440 0.00067 0.00052 0.00448 -37.51719 94.56380 -1722.04882 -0.03001 0.00000 0.00000 0.00000 + H 0.40591 -1.00031 -0.01478 0.01161 -0.01727 0.00229 -280.95287 3013.86826 -388.89091 -0.01114 0.00000 0.00000 0.00000 +5 +time= 142.000 (fs) Energy= -8.21012 (Hartree) Temperature= 443.258 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00359 -0.01869 -0.00247 0.01918 0.05441 0.01295 -1139.92169 -509.19778 -1055.18332 0.12123 0.00000 0.00000 0.00000 + 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 + 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 + 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 + 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 +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 + 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 + 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 + 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 + 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 +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 + H -0.44739 0.18899 -0.98265 0.00007 0.00740 -0.01375 -379.59481 567.10028 -1423.99840 -0.02498 0.00000 0.00000 0.00000 + H 0.80762 0.70484 0.29422 -0.01846 -0.00766 -0.01307 -1323.58662 -3496.50968 1890.16849 -0.06220 0.00000 0.00000 0.00000 + H -0.79845 0.07344 0.71724 -0.00900 -0.00384 0.01052 -295.04340 1132.60392 -253.37553 -0.02389 0.00000 0.00000 0.00000 + H 0.44264 -0.96602 -0.01706 0.00367 -0.02340 0.00119 2090.89389 -145.69896 134.65396 -0.01311 0.00000 0.00000 0.00000 +5 +time= 145.000 (fs) Energy= -8.21289 (Hartree) Temperature= 461.746 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02230 0.00375 -0.02400 0.01518 -0.00281 0.00981 -317.31616 1281.95774 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10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02879 0.03214 -0.03711 -0.00568 -0.04033 0.00648 -387.40066 -161.36792 -342.63109 0.15102 0.00000 0.00000 0.00000 + H -0.41366 0.26125 -1.06041 0.00917 0.00068 0.01490 1513.13814 1064.12385 -549.29378 -0.05143 0.00000 0.00000 0.00000 + H 0.76462 0.62525 0.34551 0.01463 0.02688 -0.00322 1168.49774 951.59139 978.79061 0.00147 0.00000 0.00000 0.00000 + H -0.82957 0.09294 0.74150 0.00567 -0.00601 -0.01315 -567.75023 -956.23886 -99.31826 -0.04464 0.00000 0.00000 0.00000 + H 0.49174 -0.99466 -0.00164 -0.02367 0.01864 -0.00486 -1326.07394 293.58070 54.37506 -0.05641 0.00000 0.00000 0.00000 +5 +time= 150.000 (fs) Energy= -8.21116 (Hartree) Temperature= 267.025 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03396 0.02466 -0.04006 0.01086 -0.01901 0.01700 -516.80733 -748.08204 -295.26091 0.15591 0.00000 0.00000 0.00000 + H -0.39509 0.26804 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0.00129 -1175.38298 16.49283 -248.87296 -0.02993 0.00000 0.00000 0.00000 + H 0.32950 -1.04426 -0.02526 0.00772 0.00464 -0.00271 -225.18945 -3205.80260 -432.80772 -0.03891 0.00000 0.00000 0.00000 +5 +time= 157.000 (fs) Energy= -8.21087 (Hartree) Temperature= 584.623 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00294 0.00738 0.01196 -0.01907 -0.03192 -0.01896 1402.27053 750.00169 1292.14476 0.13830 0.00000 0.00000 0.00000 + H -0.24284 0.35845 -1.00705 -0.00799 -0.00795 0.00402 1661.25629 1989.77971 225.93973 -0.03811 0.00000 0.00000 0.00000 + H 0.73332 0.70729 0.31271 0.02299 0.00969 0.01874 -2016.42227 -294.33300 -663.09673 -0.00428 0.00000 0.00000 0.00000 + H -0.87369 -0.00257 0.67332 0.00035 0.00792 -0.00297 -1419.20466 515.22557 -174.88419 -0.03819 0.00000 0.00000 0.00000 + H 0.33222 -1.07306 -0.03082 0.00370 0.02235 -0.00082 272.06940 -2880.83030 -555.88728 -0.05772 0.00000 0.00000 0.00000 +5 +time= 158.000 (fs) Energy= -8.20755 (Hartree) Temperature= 385.220 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01552 0.01196 0.02299 -0.03818 -0.04940 -0.02864 1257.43210 457.97770 1103.42668 0.13742 0.00000 0.00000 0.00000 + H -0.23082 0.37282 -1.00391 -0.00656 -0.01030 0.00831 1202.08775 1437.56934 313.37615 -0.04084 0.00000 0.00000 0.00000 + H 0.72381 0.70751 0.31420 0.03543 0.01986 0.02517 -950.31040 21.83891 148.79276 0.01603 0.00000 0.00000 0.00000 + H -0.88837 0.00487 0.66900 0.00763 0.00717 -0.00617 -1467.61567 744.20231 -431.35209 -0.04506 0.00000 0.00000 0.00000 + H 0.33610 -1.09248 -0.03789 0.00160 0.03274 0.00128 388.39288 -1941.51555 -706.78638 -0.06755 0.00000 0.00000 0.00000 +5 +time= 159.000 (fs) Energy= -8.20708 (Hartree) Temperature= 187.474 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02393 0.01082 0.03069 -0.04190 -0.04716 -0.03074 841.55457 -113.17732 770.44173 0.14230 0.00000 0.00000 0.00000 + H -0.22460 0.37845 -0.99883 -0.00488 -0.01090 0.01007 621.96052 563.17155 508.53021 -0.04040 0.00000 0.00000 0.00000 + H 0.72918 0.71383 0.32593 0.03296 0.01700 0.02455 536.41297 631.97232 1173.56544 0.01393 0.00000 0.00000 0.00000 + H -0.90186 0.01217 0.65951 0.01251 0.00597 -0.00714 -1349.20974 729.55334 -949.17205 -0.04771 0.00000 0.00000 0.00000 + H 0.33820 -1.09945 -0.04646 0.00121 0.03513 0.00317 209.75337 -697.35090 -857.79408 -0.06812 0.00000 0.00000 0.00000 +5 +time= 160.000 (fs) Energy= -8.20954 (Hartree) Temperature= 195.405 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02701 0.00339 0.03445 -0.03114 -0.02681 -0.02547 307.47311 -743.71853 375.75991 0.15140 0.00000 0.00000 0.00000 + H -0.22438 0.37436 -0.99146 -0.00313 -0.00960 0.00892 21.87000 -409.26717 737.35464 -0.03688 0.00000 0.00000 0.00000 + H 0.74717 0.72416 0.34708 0.01773 0.00265 0.01749 1799.20704 1032.81084 2115.19547 -0.00829 0.00000 0.00000 0.00000 + H -0.91280 0.01804 0.64384 0.01404 0.00438 -0.00558 -1093.57483 587.33894 -1567.20488 -0.04586 0.00000 0.00000 0.00000 + H 0.33729 -1.09349 -0.05615 0.00239 0.02950 0.00455 -90.75477 596.31498 -968.38890 -0.06038 0.00000 0.00000 0.00000 +5 +time= 161.000 (fs) Energy= -8.21176 (Hartree) Temperature= 342.569 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02551 -0.00850 0.03462 -0.01562 0.00196 -0.01636 -150.33068 -1188.34937 17.21004 0.15451 0.00000 0.00000 0.00000 + H -0.22898 0.36219 -0.98222 -0.00151 -0.00658 0.00494 -460.14790 -1216.86635 924.00929 -0.03143 0.00000 0.00000 0.00000 + H 0.77061 0.73244 0.37432 -0.00043 -0.01358 0.00796 2343.84436 828.48089 2723.79598 -0.03674 0.00000 0.00000 0.00000 + H -0.92010 0.02272 0.62290 0.01219 0.00254 -0.00179 -730.45589 468.11819 -2094.22763 -0.04113 0.00000 0.00000 0.00000 + H 0.33428 -1.07635 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10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01606 -0.03157 0.02855 0.00604 0.05401 0.00204 -518.80653 -1014.58310 -368.21234 0.13044 0.00000 0.00000 0.00000 + H -0.24476 0.32944 -0.96427 0.00099 0.00227 -0.00821 -833.68370 -1620.81945 814.69170 -0.02047 0.00000 0.00000 0.00000 + H 0.80494 0.72265 0.43150 -0.02245 -0.02933 -0.00726 1319.96576 -1026.01896 2789.58734 -0.07560 0.00000 0.00000 0.00000 + H -0.92402 0.03408 0.57622 0.00123 -0.00140 0.00930 -51.94950 656.49659 -2297.82967 -0.02968 0.00000 0.00000 0.00000 + H 0.33320 -1.02956 -0.08335 0.01415 -0.02547 0.00403 144.26092 2302.34039 -792.88818 -0.00469 0.00000 0.00000 0.00000 +5 +time= 164.000 (fs) Energy= -8.20834 (Hartree) Temperature= 211.871 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01128 -0.03564 0.02476 0.01174 0.06155 0.00678 -478.47320 -407.37044 -379.44130 0.11907 0.00000 0.00000 0.00000 + H -0.25245 0.31818 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0.00000 + H -0.92502 0.05702 0.54636 -0.00792 -0.00553 0.01629 -124.69177 1322.87675 -1127.01829 -0.02181 0.00000 0.00000 0.00000 + H 0.35863 -1.01363 -0.09340 0.01026 -0.03065 0.00453 1685.98282 160.55484 -391.52874 -0.00508 0.00000 0.00000 0.00000 +5 +time= 166.000 (fs) Energy= -8.21226 (Hartree) Temperature= 335.579 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00606 -0.02129 0.01933 0.01073 0.02138 -0.00155 -171.92539 1067.37574 -231.97936 0.12820 0.00000 0.00000 0.00000 + H -0.26085 0.32089 -0.97175 0.00634 0.00774 -0.01139 -262.26006 578.78639 -907.39958 -0.02201 0.00000 0.00000 0.00000 + H 0.78022 0.63805 0.48865 -0.01065 -0.00802 -0.00815 -1803.70235 -3442.86760 1393.06682 -0.05743 0.00000 0.00000 0.00000 + H -0.92899 0.07250 0.54367 -0.00713 -0.00765 0.01516 -396.74180 1547.94512 -268.65256 -0.02287 0.00000 0.00000 0.00000 + H 0.38172 -1.02215 -0.09452 0.00074 -0.01342 0.00592 2308.98557 -851.34003 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0.00000 10.00000 + C 0.00609 0.00827 0.01374 -0.01925 -0.03511 -0.02421 16.48003 1484.03092 -338.60052 0.13539 0.00000 0.00000 0.00000 + H -0.25289 0.34992 -1.00355 0.01059 0.00401 0.00356 633.39175 1627.87310 -1730.40891 -0.03913 0.00000 0.00000 0.00000 + H 0.73892 0.57225 0.50803 0.02218 0.02406 0.00925 -1916.01287 -3057.71405 927.19083 0.00072 0.00000 0.00000 0.00000 + H -0.94264 0.09810 0.55836 0.00325 -0.01064 0.00520 -729.81498 1072.20751 972.70973 -0.03611 0.00000 0.00000 0.00000 + H 0.42673 -1.04316 -0.08794 -0.01675 0.01771 0.00622 2042.45681 -906.05200 460.49795 -0.06087 0.00000 0.00000 0.00000 +5 +time= 169.000 (fs) Energy= -8.20823 (Hartree) Temperature= 297.142 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00449 0.01964 0.00768 -0.02906 -0.04694 -0.02801 -159.22241 1136.42533 -606.19214 0.13717 0.00000 0.00000 0.00000 + H -0.24231 0.36615 -1.02078 0.01117 0.00229 0.00983 1058.45324 1622.52019 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-8.21230 (Hartree) Temperature= 484.634 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01887 0.02089 -0.02786 0.00820 -0.00744 0.01737 -1006.54020 -438.28127 -1347.33364 0.15725 0.00000 0.00000 0.00000 + H -0.19272 0.39784 -1.05140 0.00492 0.00213 0.00880 1910.68642 777.50069 -535.23815 -0.04037 0.00000 0.00000 0.00000 + H 0.76067 0.54917 0.57304 -0.00900 0.00544 -0.01419 1476.43984 580.64999 1695.27361 -0.03909 0.00000 0.00000 0.00000 + H -0.95300 0.06048 0.57825 0.00778 -0.00439 -0.00900 250.90574 -2119.35101 -182.17776 -0.04200 0.00000 0.00000 0.00000 + H 0.39810 -1.00868 -0.06699 -0.01182 0.00418 -0.00287 -2454.63856 1817.14288 399.51856 -0.03578 0.00000 0.00000 0.00000 +5 +time= 173.000 (fs) Energy= -8.21149 (Hartree) Temperature= 490.702 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02858 0.01463 -0.03990 0.01947 0.01330 0.03135 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0.31210 -0.97728 -0.05845 0.01174 -0.03548 -0.00879 -2520.61026 17.45651 239.49655 0.00690 0.00000 0.00000 0.00000 +5 +time= 176.000 (fs) Energy= -8.20984 (Hartree) Temperature= 187.631 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04141 0.00909 -0.05097 0.03185 0.02456 0.03213 -66.09037 215.28835 127.37804 0.12254 0.00000 0.00000 0.00000 + H -0.09844 0.44548 -1.03609 -0.00751 0.00216 -0.00644 2469.78653 1805.37301 637.22026 -0.03391 0.00000 0.00000 0.00000 + H 0.74687 0.56711 0.56549 -0.01780 -0.00859 -0.01539 -1761.20941 163.22456 -1392.52534 -0.06366 0.00000 0.00000 0.00000 + H -0.92718 -0.02640 0.55516 -0.01787 0.00895 -0.00053 349.85459 -1543.44207 -395.81855 -0.02178 0.00000 0.00000 0.00000 + H 0.29524 -0.99163 -0.05691 0.01149 -0.02710 -0.00967 -1686.54023 -1435.14809 153.63262 -0.00319 0.00000 0.00000 0.00000 +5 +time= 177.000 (fs) Energy= -8.21153 (Hartree) Temperature= 298.943 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03793 0.01495 -0.04518 0.02505 0.00205 0.01994 347.79397 586.57018 578.93488 0.12794 0.00000 0.00000 0.00000 + H -0.07463 0.46730 -1.02971 -0.00965 -0.00102 -0.00456 2380.72279 2181.51034 638.15197 -0.03667 0.00000 0.00000 0.00000 + H 0.72330 0.56721 0.54716 -0.00558 -0.00293 -0.00390 -2356.86178 10.15510 -1832.51087 -0.04482 0.00000 0.00000 0.00000 + H -0.92967 -0.03473 0.55411 -0.01748 0.01061 -0.00166 -248.86972 -832.87531 -104.09439 -0.02266 0.00000 0.00000 0.00000 + H 0.28683 -1.01662 -0.05695 0.00780 -0.00883 -0.00969 -840.22166 -2499.23837 -4.41216 -0.02379 0.00000 0.00000 0.00000 +5 +time= 178.000 (fs) Energy= -8.21117 (Hartree) Temperature= 399.280 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03086 0.02211 -0.03622 0.00858 -0.02363 0.00371 707.55212 715.29436 895.88290 0.13127 0.00000 0.00000 0.00000 + H 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0.00000 0.00000 0.00000 + H -0.95135 -0.03381 0.55368 -0.00471 0.01176 -0.00871 -1314.37202 281.75170 -90.75282 -0.03726 0.00000 0.00000 0.00000 + H 0.28620 -1.06879 -0.06515 0.00120 0.02429 -0.00683 137.40970 -2404.04509 -571.16863 -0.06019 0.00000 0.00000 0.00000 +5 +time= 180.000 (fs) Energy= -8.20740 (Hartree) Temperature= 233.102 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01358 0.02765 -0.01674 -0.02308 -0.05058 -0.01948 833.58655 34.03552 930.54138 0.13474 0.00000 0.00000 0.00000 + H -0.02402 0.52115 -1.00869 -0.01207 -0.01038 0.00457 1144.26963 1212.68154 762.17361 -0.04427 0.00000 0.00000 0.00000 + H 0.67947 0.57623 0.51876 0.03218 0.01838 0.03083 -340.91834 700.67389 82.14747 0.01988 0.00000 0.00000 0.00000 + H -0.96696 -0.02824 0.54810 0.00292 0.01129 -0.01127 -1560.23492 556.69338 -558.63949 -0.04392 0.00000 0.00000 0.00000 + H 0.28802 -1.08392 -0.07461 0.00011 0.03129 -0.00454 182.22670 -1512.70913 -946.31854 -0.06643 0.00000 0.00000 0.00000 +5 +time= 181.000 (fs) Energy= -8.20910 (Hartree) Temperature= 212.986 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00776 0.02164 -0.00966 -0.02044 -0.04005 -0.01553 582.16167 -601.43774 708.00544 0.14583 0.00000 0.00000 0.00000 + H -0.02009 0.52391 -1.00025 -0.01097 -0.01088 0.00534 393.64215 275.38055 844.10750 -0.04192 0.00000 0.00000 0.00000 + H 0.69034 0.58802 0.53333 0.02250 0.00997 0.02422 1086.77446 1179.02840 1457.13287 0.00650 0.00000 0.00000 0.00000 + H -0.98269 -0.02138 0.53553 0.00855 0.01002 -0.01169 -1572.92739 686.13103 -1256.60512 -0.04657 0.00000 0.00000 0.00000 + H 0.28833 -1.08790 -0.08774 0.00042 0.03097 -0.00225 31.09473 -398.69825 -1312.97545 -0.06383 0.00000 0.00000 0.00000 +5 +time= 182.000 (fs) Energy= -8.21193 (Hartree) Temperature= 347.585 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00474 0.00988 -0.00480 -0.00981 -0.01754 -0.00504 301.21064 -1175.78335 485.67780 0.15670 0.00000 0.00000 0.00000 + H -0.02352 0.51721 -0.99077 -0.00892 -0.00958 0.00433 -343.21818 -669.22230 947.93189 -0.03743 0.00000 0.00000 0.00000 + H 0.71031 0.60063 0.55823 0.00539 -0.00397 0.01091 1997.53603 1260.81293 2490.41152 -0.02032 0.00000 0.00000 0.00000 + H -0.99618 -0.01367 0.51562 0.01125 0.00797 -0.00981 -1349.10254 770.52313 -1990.82688 -0.04558 0.00000 0.00000 0.00000 + H 0.28688 -1.08073 -0.10357 0.00209 0.02319 -0.00033 -145.24933 716.87948 -1582.63452 -0.05337 0.00000 0.00000 0.00000 +5 +time= 183.000 (fs) Energy= -8.21317 (Hartree) Temperature= 487.782 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00350 -0.00520 -0.00108 0.00022 0.00944 0.00560 124.18806 -1508.20493 371.86613 0.15790 0.00000 0.00000 0.00000 + H -0.03271 0.50320 -0.98009 -0.00612 -0.00665 0.00166 -918.82174 -1401.16065 1067.87193 -0.03221 0.00000 0.00000 0.00000 + H 0.73157 0.60868 0.58757 -0.01007 -0.01623 -0.00205 2126.27236 804.90873 2933.87228 -0.04667 0.00000 0.00000 0.00000 + H -1.00549 -0.00465 0.48995 0.01086 0.00527 -0.00600 -931.62884 902.31120 -2567.37479 -0.04253 0.00000 0.00000 0.00000 + H 0.28509 -1.06475 -0.12049 0.00515 0.00823 0.00083 -178.84765 1598.05319 -1692.24765 -0.03649 0.00000 0.00000 0.00000 +5 +time= 184.000 (fs) Energy= -8.21218 (Hartree) Temperature= 499.288 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00269 -0.02026 0.00289 0.00609 0.03535 0.01335 81.77680 -1505.85403 397.42633 0.14809 0.00000 0.00000 0.00000 + H -0.04535 0.48554 -0.96857 -0.00285 -0.00264 -0.00216 -1263.88521 -1765.83026 1151.72285 -0.02734 0.00000 0.00000 0.00000 + H 0.74744 0.60836 0.61592 -0.01996 -0.02357 -0.01131 1587.05263 -31.31669 2834.76177 -0.06562 0.00000 0.00000 0.00000 + H -1.00990 0.00660 0.46134 0.00769 0.00212 -0.00083 -440.62869 1124.50747 -2860.60350 -0.03849 0.00000 0.00000 0.00000 + H 0.28540 -1.04509 -0.13698 0.00903 -0.01125 0.00098 30.93404 1965.82135 -1649.44566 -0.01664 0.00000 0.00000 0.00000 +5 +time= 185.000 (fs) Energy= -8.21030 (Hartree) Temperature= 385.999 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00133 -0.03184 0.00827 0.00893 0.05330 0.01685 135.37479 -1157.74788 538.01427 0.13425 0.00000 0.00000 0.00000 + H -0.05911 0.46861 -0.95727 0.00061 0.00159 -0.00610 -1375.87580 -1693.96309 1130.42722 -0.02331 0.00000 0.00000 0.00000 + H 0.75377 0.59847 0.63955 -0.02401 -0.02571 -0.01624 632.87038 -989.81667 2363.15228 -0.07580 0.00000 0.00000 0.00000 + H -1.01024 0.02090 0.43318 0.00260 -0.00124 0.00485 -33.77331 1430.87472 -2816.31315 -0.03373 0.00000 0.00000 0.00000 + H 0.29044 -1.02896 -0.15215 0.01185 -0.02796 0.00066 504.07518 1613.58838 -1516.19069 -0.00140 0.00000 0.00000 0.00000 +5 +time= 186.000 (fs) Energy= -8.20970 (Hartree) Temperature= 274.773 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00107 -0.03721 0.01571 0.01036 0.05518 0.01416 240.09402 -537.62551 743.82028 0.12599 0.00000 0.00000 0.00000 + H -0.07189 0.45645 -0.94761 0.00406 0.00500 -0.00873 -1278.17587 -1215.74923 966.25195 -0.02068 0.00000 0.00000 0.00000 + H 0.74896 0.57991 0.65654 -0.02253 -0.02295 -0.01676 -481.04939 -1855.50404 1699.60399 -0.07673 0.00000 0.00000 0.00000 + H -1.00861 0.03860 0.40876 -0.00282 -0.00456 0.00994 162.23737 1769.90848 -2441.72168 -0.02873 0.00000 0.00000 0.00000 + H 0.30199 -1.02259 -0.16562 0.01090 -0.03269 0.00138 1155.38304 637.23874 -1347.80555 0.00015 0.00000 0.00000 0.00000 +5 +time= 187.000 (fs) Energy= -8.21080 (Hartree) Temperature= 290.161 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00477 -0.03542 0.02513 0.00906 0.03933 0.00346 369.97127 179.75932 942.21737 0.12655 0.00000 0.00000 0.00000 + H -0.08180 0.45165 -0.94085 0.00736 0.00679 -0.00884 -990.87701 -480.06265 676.24655 -0.02060 0.00000 0.00000 0.00000 + H 0.73393 0.55495 0.66669 -0.01523 -0.01528 -0.01222 -1502.73425 -2495.89089 1014.64989 -0.06690 0.00000 0.00000 0.00000 + H -1.00751 0.05895 0.39064 -0.00654 -0.00769 0.01344 110.78707 2034.57519 -1812.29944 -0.02515 0.00000 0.00000 0.00000 + H 0.31978 -1.02741 -0.17702 0.00534 -0.02310 0.00413 1779.20199 -482.70583 -1140.15718 -0.01390 0.00000 0.00000 0.00000 +5 +time= 188.000 (fs) Energy= -8.21146 (Hartree) Temperature= 390.247 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00972 -0.02773 0.03549 0.00095 0.01294 -0.01491 495.02361 768.49865 1036.03813 0.12976 0.00000 0.00000 0.00000 + H -0.08721 0.45445 -0.93764 0.01029 0.00680 -0.00607 -540.97484 279.86108 320.81068 -0.02399 0.00000 0.00000 0.00000 + H 0.71229 0.52673 0.67162 -0.00178 -0.00288 -0.00188 -2164.86267 -2822.26113 492.88222 -0.04500 0.00000 0.00000 0.00000 + H -1.00874 0.07977 0.37993 -0.00696 -0.01048 0.01476 -123.41707 2081.73005 -1070.93550 -0.02520 0.00000 0.00000 0.00000 + H 0.34108 -1.03936 -0.18559 -0.00253 -0.00628 0.00804 2129.93259 -1194.36946 -856.92395 -0.03558 0.00000 0.00000 0.00000 +5 +time= 189.000 (fs) Energy= -8.20973 (Hartree) Temperature= 402.441 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01516 -0.01716 0.04472 -0.01478 -0.01402 -0.03706 544.13924 1057.48373 922.91494 0.12886 0.00000 0.00000 0.00000 + H -0.08710 0.46294 -0.93793 0.01256 0.00563 -0.00134 10.90119 849.35423 -29.18327 -0.02997 0.00000 0.00000 0.00000 + H 0.69022 0.49944 0.67511 0.01566 0.01201 0.01292 -2207.09922 -2729.38863 349.51804 -0.01484 0.00000 0.00000 0.00000 + H -1.01294 0.09777 0.37598 -0.00388 -0.01273 0.01401 -420.37966 1800.33368 -395.46864 -0.02931 0.00000 0.00000 0.00000 + H 0.36159 -1.05205 -0.19071 -0.00966 0.00920 0.01141 2050.90330 -1269.08521 -511.94777 -0.05475 0.00000 0.00000 0.00000 +5 +time= 190.000 (fs) Energy= -8.20695 (Hartree) Temperature= 252.196 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01937 -0.00721 0.05008 -0.03016 -0.03220 -0.05406 420.86259 994.38215 535.52502 0.12660 0.00000 0.00000 0.00000 + H -0.08142 0.47414 -0.94122 0.01384 0.00413 0.00370 567.76982 1120.51573 -328.61613 -0.03565 0.00000 0.00000 0.00000 + H 0.67524 0.47800 0.68263 0.02931 0.02322 0.02529 -1497.36909 -2144.00973 751.69980 0.00981 0.00000 0.00000 0.00000 + H -1.01967 0.10945 0.37658 0.00125 -0.01412 0.01186 -672.56760 1167.70346 60.61752 -0.03505 0.00000 0.00000 0.00000 + H 0.37673 -1.06027 -0.19255 -0.01436 0.01903 0.01318 1514.09827 -822.02643 -183.94403 -0.06571 0.00000 0.00000 0.00000 +5 +time= 191.000 (fs) Energy= -8.20667 (Hartree) Temperature= 106.275 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02031 -0.00069 0.04909 -0.03358 -0.03491 -0.05501 93.82356 652.62509 -98.74006 0.13212 0.00000 0.00000 0.00000 + H -0.07094 0.48529 -0.94678 0.01388 0.00303 0.00741 1047.74966 1114.62780 -556.87176 -0.03824 0.00000 0.00000 0.00000 + H 0.67269 0.46589 0.69849 0.02940 0.02396 0.02542 -255.64949 -1210.23920 1585.97176 0.01263 0.00000 0.00000 0.00000 + H -1.02780 0.11208 0.37892 0.00637 -0.01437 0.00906 -812.48787 263.43401 233.97925 -0.03931 0.00000 0.00000 0.00000 + H 0.38279 -1.06121 -0.19201 -0.01620 0.02230 0.01307 606.01039 -94.14402 54.34507 -0.06720 0.00000 0.00000 0.00000 +5 +time= 192.000 (fs) Energy= -8.20942 (Hartree) Temperature= 175.098 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01699 0.00137 0.04091 -0.02337 -0.02345 -0.03850 -332.11988 205.60124 -817.88324 0.14530 0.00000 0.00000 0.00000 + H -0.05649 0.49490 -0.95362 0.01267 0.00262 0.00894 1445.29966 960.94388 -683.42062 -0.03722 0.00000 0.00000 0.00000 + H 0.68174 0.46256 0.72195 0.01588 0.01500 0.01215 905.71230 -333.53977 2346.22324 -0.00724 0.00000 0.00000 0.00000 + H -1.03564 0.10461 0.38081 0.00993 -0.01334 0.00617 -784.77202 -746.63512 188.63509 -0.04081 0.00000 0.00000 0.00000 + H 0.37802 -1.05420 -0.18994 -0.01518 0.01917 0.01120 -477.53202 700.75981 206.51294 -0.06004 0.00000 0.00000 0.00000 +5 +time= 193.000 (fs) Energy= -8.21213 (Hartree) Temperature= 398.539 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01013 -0.00018 0.02692 -0.00871 -0.00529 -0.01420 -685.30570 -154.55701 -1398.63753 0.15526 0.00000 0.00000 0.00000 + H -0.03836 0.50317 -0.96026 0.01041 0.00288 0.00825 1812.87560 826.88234 -664.57411 -0.03430 0.00000 0.00000 0.00000 + H 0.69606 0.46398 0.74719 -0.00146 0.00354 -0.00543 1431.75836 141.90794 2523.41127 -0.03488 0.00000 0.00000 0.00000 + H -1.04116 0.08795 0.38152 0.01113 -0.01104 0.00355 -552.10965 -1666.53402 71.26333 -0.04034 0.00000 0.00000 0.00000 + H 0.36321 -1.04039 -0.18658 -0.01131 0.00994 0.00779 -1480.65812 1381.11499 336.47042 -0.04573 0.00000 0.00000 0.00000 +5 +time= 194.000 (fs) Energy= -8.21278 (Hartree) Temperature= 558.084 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00147 -0.00324 0.00997 0.00276 0.01376 0.00859 -865.99451 -306.09902 -1694.88914 0.15480 0.00000 0.00000 0.00000 + H -0.01656 0.51156 -0.96522 0.00743 0.00351 0.00591 2180.17647 838.93836 -495.52673 -0.03175 0.00000 0.00000 0.00000 + H 0.70821 0.46584 0.76737 -0.01483 -0.00526 -0.01921 1214.59380 186.29500 2018.84769 -0.05729 0.00000 0.00000 0.00000 + H -1.04266 0.06455 0.38161 0.00973 -0.00764 0.00142 -149.49796 -2340.04785 8.81970 -0.03903 0.00000 0.00000 0.00000 + H 0.34139 -1.02299 -0.18175 -0.00504 -0.00431 0.00332 -2182.66241 1740.32559 482.71220 -0.02673 0.00000 0.00000 0.00000 +5 +time= 195.000 (fs) Energy= -8.21182 (Hartree) Temperature= 553.795 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00734 -0.00535 -0.00687 0.01003 0.02957 0.02533 -881.58858 -211.13543 -1684.69119 0.14623 0.00000 0.00000 0.00000 + H 0.00863 0.52205 -0.96752 0.00406 0.00398 0.00283 2518.40938 1049.23576 -229.95409 -0.03081 0.00000 0.00000 0.00000 + H 0.71278 0.46549 0.77785 -0.02211 -0.01024 -0.02667 457.30383 -35.13110 1047.46434 -0.07046 0.00000 0.00000 0.00000 + H -1.03964 0.03776 0.38214 0.00591 -0.00350 -0.00013 302.03344 -2678.74073 53.01148 -0.03697 0.00000 0.00000 0.00000 + H 0.31681 -1.00733 -0.17555 0.00215 -0.01976 -0.00132 -2458.05369 1565.76917 620.64773 -0.00799 0.00000 0.00000 0.00000 +5 +time= 196.000 (fs) Energy= -8.21098 (Hartree) Temperature= 451.117 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01517 -0.00428 -0.02114 0.01528 0.03642 0.03423 -782.57450 106.37067 -1427.14663 0.13717 0.00000 0.00000 0.00000 + H 0.03638 0.53645 -0.96690 0.00054 0.00374 0.00000 2775.45882 1439.76375 62.05248 -0.03151 0.00000 0.00000 0.00000 + H 0.70704 0.46205 0.77672 -0.02378 -0.01180 -0.02804 -573.78028 -344.29740 -112.79859 -0.07458 0.00000 0.00000 0.00000 + H -1.03314 0.01120 0.38413 0.00041 0.00092 -0.00118 650.01262 -2656.09083 199.09997 -0.03375 0.00000 0.00000 0.00000 + H 0.29385 -0.99945 -0.16847 0.00761 -0.02921 -0.00496 -2295.09848 787.78350 707.96188 0.00267 0.00000 0.00000 0.00000 +5 +time= 197.000 (fs) Energy= -8.21155 (Hartree) Temperature= 381.882 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02122 0.00126 -0.03132 0.01940 0.02934 0.03454 -605.37367 554.35666 -1017.20596 0.13360 0.00000 0.00000 0.00000 + H 0.06553 0.55565 -0.96360 -0.00302 0.00245 -0.00187 2915.43335 1920.59716 330.17778 -0.03343 0.00000 0.00000 0.00000 + H 0.69073 0.45576 0.76447 -0.02028 -0.01026 -0.02358 -1631.11354 -628.55585 -1224.93783 -0.06954 0.00000 0.00000 0.00000 + H -1.02530 -0.01194 0.38822 -0.00533 0.00508 -0.00211 783.70209 -2313.84373 408.79855 -0.02988 0.00000 0.00000 0.00000 + H 0.27578 -1.00299 -0.16115 0.00930 -0.02657 -0.00693 -1806.97353 -353.40827 731.65838 -0.00075 0.00000 0.00000 0.00000 +5 +time= 198.000 (fs) Energy= -8.21267 (Hartree) Temperature= 402.759 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02491 0.01098 -0.03696 0.01977 0.00994 0.02660 -368.93547 972.07029 -564.39886 0.13422 0.00000 0.00000 0.00000 + H 0.09476 0.57903 -0.95812 -0.00652 0.00015 -0.00255 2922.23896 2337.56328 547.69004 -0.03637 0.00000 0.00000 0.00000 + H 0.66599 0.44738 0.74371 -0.01131 -0.00550 -0.01287 -2473.74446 -837.68814 -2076.40837 -0.05415 0.00000 0.00000 0.00000 + H -1.01853 -0.02962 0.39436 -0.00955 0.00854 -0.00346 676.74363 -1767.86774 614.50337 -0.02732 0.00000 0.00000 0.00000 + H 0.26385 -1.01664 -0.15415 0.00770 -0.01319 -0.00761 -1193.40661 -1365.42814 699.98160 -0.01639 0.00000 0.00000 0.00000 +5 +time= 199.000 (fs) Energy= -8.21212 (Hartree) Temperature= 428.945 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02602 0.02288 -0.03875 0.01273 -0.01473 0.01155 -110.76259 1190.33713 -178.96008 0.13275 0.00000 0.00000 0.00000 + H 0.12252 0.60426 -0.95115 -0.00975 -0.00273 -0.00225 2776.78160 2522.78600 696.70918 -0.04018 0.00000 0.00000 0.00000 + H 0.63744 0.43808 0.71935 0.00306 0.00242 0.00419 -2855.11483 -930.89830 -2435.47477 -0.02833 0.00000 0.00000 0.00000 + H -1.01471 -0.04131 0.40155 -0.01094 0.01118 -0.00559 382.23144 -1169.60156 718.60445 -0.02804 0.00000 0.00000 0.00000 + H 0.25747 -1.03501 -0.14815 0.00496 0.00365 -0.00771 -638.53167 -1836.94035 599.93111 -0.03620 0.00000 0.00000 0.00000 diff --git a/tests/test_openmx.py b/tests/test_openmx.py new file mode 100644 index 00000000..90bf3824 --- /dev/null +++ b/tests/test_openmx.py @@ -0,0 +1,62 @@ +import unittest + +import numpy as np +from context import dpdata + + +class TestOPENMXTRAJProps: + def test_atom_names(self): + self.assertEqual(self.system.data["atom_names"], ["C", "H"]) + + def test_atom_numbs(self): + self.assertEqual(self.system.data["atom_numbs"], [1, 4]) + + def test_atom_types(self): + for ii in range(0, 1): + self.assertEqual(self.system.data["atom_types"][ii], 0) + for ii in range(1, 5): + self.assertEqual(self.system.data["atom_types"][ii], 1) + + def test_cell(self): + ref = 10.0 * np.eye(3) + self.assertEqual(self.system.get_nframes(), 200) + for ff in range(self.system.get_nframes()): + for ii in range(3): + for jj in range(3): + self.assertEqual(self.system["cells"][ff][ii][jj], ref[ii][jj]) + + def test_coord(self): + with open("openmx/Methane.md") as md_file: + lines = md_file.readlines() + lines = lines[-5:] + coords = [] + for line in lines: + parts = line.split() + for_line = [float(parts[1]), float(parts[2]), float(parts[3])] + coords.append(for_line) + coords = np.array(coords) + celll = 10.0 + ## Applying PBC ## + for ii in range(5): + for jj in range(3): + if coords[ii][jj] < 0: + coords[ii][jj] += celll + elif coords[ii][jj] >= celll: + coords[ii][jj] -= celll + self.assertAlmostEqual( + self.system["coords"][-1][ii][jj], coords[ii][jj] + ) + + +class TestOPENMXTraj(unittest.TestCase, TestOPENMXTRAJProps): + def setUp(self): + self.system = dpdata.System("openmx/Methane", fmt="openmx/out") + + +class TestOPENMXLabeledTraj(unittest.TestCase, TestOPENMXTRAJProps): + def setUp(self): + self.system = dpdata.LabeledSystem("openmx/Methane", fmt="openmx/out") + + +if __name__ == "__main__": + unittest.main()