frag3_nonconverged_GFN1xTB_29Mar23_info

mol.py

import numpy as np

frag_charge = 0
frag_atom_nums = np.array([6, 7, 8, 1, 6, 1, 6, 6, 7, 8, 1, 1, 6, 6, 1, 1, 1, 6, 1, 6, 1, 1,
       7, 1, 1, 6, 1, 6, 6, 1, 1, 7, 7, 8, 8, 1, 1, 1, 1])
frag_xyzs = np.array([[-30.44159595,  68.13407052, -11.95062715],
       [-28.2929775 ,  68.60272256, -10.66939293],
       [-31.71338154,  69.79513966, -12.96352028],
       [-27.41236519,  67.08905205,  -9.90405391],
       [-27.07788369,  71.04991772, -10.21018952],
       [-25.26752619,  70.58126567,  -9.34280529],
       [-28.45738366,  72.66563344,  -8.2165286 ],
       [-26.48073028,  72.50500673, -12.67628193],
       [-30.40758088,  71.61494579,  -6.96741972],
       [-27.73928779,  74.84070805,  -7.82346559],
       [-25.36768167,  74.1755245 , -12.21329906],
       [-28.22116791,  73.2155437 , -13.51721   ],
       [-25.01808236,  70.94598279, -14.64915586],
       [-31.96282537,  72.82059097,  -5.03234031],
       [-30.85544594,  69.81025747,  -7.40772588],
       [-23.29654199,  70.20143075, -13.79310999],
       [-26.12357207,  69.30759036, -15.23119147],
       [-24.32455293,  72.51445536, -16.98296746],
       [-32.11400345,  74.84826696,  -5.35737318],
       [-34.62733902,  71.63951223,  -5.1627314 ],
       [-22.80710296,  73.84293273, -16.56533802],
       [-25.94593782,  73.65207041, -17.54988526],
       [-23.70094335,  70.88929101, -19.14859344],
       [-34.51206573,  69.58160063,  -5.04178894],
       [-35.71204173,  72.248004  ,  -3.51489034],
       [-36.11077392,  72.3576081 ,  -7.55134505],
       [-25.20327551,  70.16552596, -20.0764489 ],
       [-21.37847011,  70.31481431, -19.99330096],
       [-38.75450057,  71.2086547 ,  -7.48142519],
       [-36.27518008,  74.40418135,  -7.70441286],
       [-35.1281164 ,  71.70943209,  -9.24264981],
       [-19.29221262,  71.12550676, -18.80655304],
       [-21.14414409,  68.89374037, -22.07388927],
       [-40.36076766,  72.28201906,  -6.11893275],
       [-39.10976906,  69.23011159,  -8.72108544],
       [-19.45283933,  72.18375331, -17.22674211],
       [-17.55555443,  70.70031841, -19.47362631],
       [-22.69560912,  68.26635134, -22.99040638],
       [-19.42071398,  68.46477257, -22.76930844]])