frag59_nonconverged_GFN1xTB_30Mar23_info

mol.py

import numpy as np


frag_xyzs = np.array([[109.57765117,  29.10366995,  62.48190009],
        [111.73760798,  29.20004598,  61.14775354],
        [109.45481899,  28.55375969,  64.73823292],
        [111.66390867,  29.6743672 ,  59.29960152],
        [114.24527437,  28.59155421,  62.15308777],
        [114.06764012,  27.73550833,  64.02202677],
        [115.51705996,  26.63379808,  60.4032015 ],
        [115.94980721,  30.9253658 ,  62.47623091],
        [115.83075447,  27.46149807,  58.53993167],
        [117.38410923,  26.17837412,  61.14775354],
        [113.99205108,  24.16014676,  60.13863986],
        [115.24115996,  33.09855069,  61.35184395],
        [117.8981147 ,  30.6853706 ,  63.72345006],
        [113.32875726,  23.45905842,  61.95844599],
        [112.28940797,  24.63635771,  59.08039331],
        [115.37910996,  22.05121256,  58.69488921],
        [113.59520863,  33.1212274 ,  60.38430424],
        [116.71892569,  35.44748009,  61.17231998],
        [117.33308663,  22.01530777,  59.34684467],
        [114.62699902,  20.18038383,  59.12763646],
        [115.61343598,  22.57088721,  55.97179406],
        [115.71737091,  36.68147116,  59.86462959],
        [116.86254486,  36.80619308,  63.76502403],
        [119.33997563,  35.00150476,  59.97045425],
        [117.10631951,  23.66503856,  55.47668585],
        [114.0733093 ,  21.81688654,  54.09340642],
        [117.70347293,  35.5570842 ,  65.17098017],
        [118.13622018,  38.42001907,  63.62896376],
        [114.32464286,  37.80585813,  64.77602744],
        [119.35887289,  33.85444109,  57.70278306],
        [121.26560641,  35.61566571,  61.1231871 ],
        [114.65723463,  22.43293721,  51.71235168],
        [111.99083126,  20.45061465,  54.52993313],
        [113.01506275,  36.23360611,  65.02169182],
        [114.64967573,  38.56930743,  66.6638637 ],
        [113.10765932,  39.86565946,  63.10928912],
        [117.70725238,  33.41791438,  56.84862692],
        [121.6718975 ,  32.99272603,  56.45745364],
        [116.22759693,  23.4647276 ,  51.36086264],
        [113.57631137,  21.83956325,  50.25915239],
        [111.5939888 ,  19.8799174 ,  56.30060638],
        [110.95526142,  19.77220302,  53.07673384],
        [114.56841751,  41.14500395,  62.41575968],
        [112.28751824,  39.0039444 ,  61.42554326],
        [111.0629758 ,  41.43035257,  64.4680021 ],
        [123.15344268,  34.37978491,  56.82217075],
        [122.61109132,  30.46049321,  57.6253043 ],
        [121.22592217,  32.82831987,  53.57373178],
        [111.86610935,  42.36765666,  66.11584316],
        [110.37133609,  42.91189775,  63.21322404],
        [108.88790119,  39.89022589,  65.27680482],
        [122.74148241,  30.68159115,  59.66998782],
        [121.17678929,  29.00162475,  57.36074266],
        [125.18867757,  29.45893844,  56.7163461 ],
        [121.96102558,  34.81253216,  52.13187085],
        [120.26405164,  30.89890964,  52.69689892],
        [108.06587038,  39.13055605,  63.72345006],
        [107.6161156 ,  40.99193614,  66.17820412],
        [109.47371625,  38.48993894,  66.43520686],
        [125.78583098,  27.29520218,  57.45144951],
        [126.59841315,  30.87245348,  55.44833996],
        [122.58652488,  37.33720608,  53.06350576],
        [121.89488517,  34.786076  ,  49.34074556],
        [121.54528586,  37.85688073,  54.7604797 ],
        [124.59719333,  37.42035403,  53.49247356],
        [121.93267969,  39.0984307 ,  50.88843115],
        [119.96358521,  34.37033628,  48.78138667],
        [122.55062009,  37.51484033,  48.57729626],
        [122.94935227,  40.88800122,  50.94512293],
        [119.91445233,  39.5122807 ,  50.92622567],
        [124.56506799,  37.68491566,  48.165336  ],
        [121.52260915,  38.14411908,  46.90488876]])
frag_charge = 1
frag_atom_nums = np. array([6, 7, 8, 1, 6, 1, 6, 6, 1, 1, 6, 7, 8, 1, 1, 6, 1, 6, 1, 1, 7, 1,
        6, 6, 1, 6, 1, 1, 6, 7, 8, 7, 7, 1, 1, 6, 1, 6, 1, 1, 1, 1, 1, 1,
        6, 1, 6, 6, 1, 1, 7, 1, 1, 6, 7, 8, 1, 1, 1, 8, 8, 6, 6, 1, 1, 6,
        1, 6, 1, 1, 1, 1]))