frag49_nonconverged_GFN1xTB_30Mar23_info

mol.py

import numpy as np


frag_xyzs = np.array([[ 83.76966335,  51.903214  ,  43.45613883],
        [ 84.41028046,  49.71869076,  42.31474434],
        [ 82.00276955,  52.11864277,  44.95280182],
        [ 85.88048728,  49.70546268,  41.09398135],
        [ 83.18951747,  47.26960588,  42.76638885],
        [ 81.14672368,  47.55873396,  42.67946145],
        [ 83.9189517 ,  45.28350386,  40.70847725],
        [ 83.82824485,  46.19813124,  45.41389496],
        [ 85.9693044 ,  45.1115388 ,  40.68013136],
        [ 83.12148733,  46.12065248,  38.04207388],
        [ 82.83991816,  42.61521077,  41.17523957],
        [ 86.19040234,  46.55339973,  46.29639699],
        [ 82.14827845,  45.14177442,  46.62898877],
        [ 83.72808938,  48.03305518,  37.59609854],
        [ 81.07680381,  46.06207097,  37.84932183],
        [ 83.90950307,  44.8791025 ,  36.60021295],
        [ 80.79712437,  42.6681231 ,  41.44169093],
        [ 83.6713976 ,  41.73837791,  42.83441898],
        [ 83.22731199,  41.35665326,  39.59164919],
        [ 87.47730574,  47.41133533,  45.17389976],
        [ 87.06345575,  45.8315244 ,  48.83051955],
        [ 86.62125987,  43.83975321,  49.13098598],
        [ 89.95284678,  46.18112371,  49.04405858],
        [ 85.74064755,  47.33385656,  50.93945375],
        [ 90.47630088,  48.06895997,  48.42044901],
        [ 90.50275705,  46.09041686,  51.0301606 ],
        [ 91.52131935,  44.16289635,  47.66644834],
        [ 85.73497838,  49.86608939,  50.74103252],
        [ 84.75987977,  46.16789563,  52.69689892],
        [ 91.23975018,  42.29584708,  48.49225859],
        [ 90.79566457,  44.04762307,  45.74459701],
        [ 94.3389008 ,  44.85831552,  47.49448327],
        [ 86.58535507,  50.70134827,  49.24436954],
        [ 84.70129826,  51.58574004,  52.65721467],
        [ 94.58834463,  46.07907851,  45.85231139],
        [ 94.97006928,  45.96002577,  49.11397844],
        [ 95.89603502,  42.62843885,  46.89166068],
        [ 85.41372496,  50.95646128,  54.48835916],
        [ 85.70852221,  54.27670984,  52.20179071],
        [ 81.80623805,  51.56306332,  52.92177631],
        [ 95.21195421,  41.50972107,  45.49515318],
        [ 97.98607196,  41.81207722,  48.09352641],
        [ 85.41561468,  54.77748723,  50.22135787],
        [ 84.6238195 ,  55.64676119,  53.29783178],
        [ 88.53177284,  54.52615368,  52.88587152],
        [ 80.45697369,  50.47836061,  51.06795512],
        [ 80.86137505,  52.47391125,  54.83984819],
        [ 98.98006783,  39.58786974,  47.42078396],
        [ 99.09156166,  43.12921624,  49.95868596],
        [ 88.80200366,  53.89687492,  54.83228929],
        [ 89.66938789,  53.26570644,  51.71991058],
        [ 89.60324748,  57.20767485,  52.61375097],
        [ 81.36404217,  49.7942798 ,  49.53349761],
        [ 77.71687101,  50.10041541,  51.15110306],
        [ 98.15047812,  38.55041017,  46.04128399],
        [100.48806917,  38.87922249,  48.35241887],
        [ 98.3885836 ,  44.82241072,  50.48025033],
        [100.57688629,  42.39411283,  50.90732841],
        [ 91.33045703,  57.80293854,  54.11230368],
        [ 88.73397352,  58.62118989,  50.92811539],
        [ 76.87027376,  51.83707359,  51.87108866],
        [ 76.76633883,  49.73380857,  48.42989764],
        [ 74.7348834 ,  50.03616473,  48.38832366],
        [ 77.58459019,  51.1322058 ,  47.15811205],
        [ 77.24443951,  47.27338533,  47.496373  ],
        [ 79.02267167,  47.10519972,  47.14677369]])
frag_charge = 0
frag_atom_nums = np.array([6, 7, 8, 1, 6, 1, 6, 6, 1, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 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, 8, 8, 1, 6, 1, 1, 8, 1])