srDFT_GW/Data/GW20_FCI_def2TZVP.dat

21 lines
2.2 KiB
Plaintext

He -2.89295753 -1.99813973 -0.0098797238 0.0000000000 -0.0094913193 0.0000000000 -0.0088039543 -0.0000000000
Ne -128.81000042 -128.02635305 -0.0460539474 -0.0386871232 -0.0500650070 -0.0422956922 -0.0458870632 -0.0385431833
H2 -1.16826267 -0.56880581 -0.0047884025 0.0000000000 -0.0041329777 0.0000000000 -0.0035262554 -0.0000000000
Li2 -14.96697791 -14.77496056 -0.0239148902 -0.0209920316 -0.0226428313 -0.0204551777 -0.0210455117 -0.0189857941
LiH -8.04813864 -7.76235699 -0.0156719469 -0.0104966414 -0.0139164642 -0.0101909999 -0.0132823115 -0.0094577666
FH -100.33933503 -99.75196295 -0.0406230499 -0.0343617238 -0.0417752701 -0.0354872409 -0.0377339100 -0.0318004457
Ar -527.03246280 -526.46144033 -0.0400255933 -0.0327457854 -0.0378738690 -0.0307951064 -0.0336803396 -0.0265290938
H2O -76.32705628 -75.86767450 -0.0349928619 -0.0297792226 -0.0342784544 -0.0292328895 -0.0305620351 -0.0257755261
LiF -107.29819357 -106.88447153 -0.0517985569 -0.0451062507 -0.0521344815 -0.0461149939 -0.0476520350 -0.0419395325
HCl -460.32460146 -459.86278180 -0.0341192830 -0.0281438193 -0.0313392454 -0.0258416690 -0.0275902223 -0.0220971948
BeO -89.77601070 -89.40921226 -0.0509546702 -0.0460724447 -0.0516443742 -0.0473587885 -0.0469483872 -0.0431658258
CO -113.12703333 -112.61237178 -0.0385400531 -0.0341193184 -0.0370270519 -0.0327683942 -0.0322384875 -0.0277825375
N2 -109.37914049 -108.81174253 -0.0384590763 -0.0339384436 -0.0369350920 -0.0323129239 -0.0320500558 -0.0269461181
CH4 -40.42842894 -39.90250926 -0.0245431657 -0.0207849465 -0.0222998096 -0.0187907866 -0.0196928320 -0.0162786756
BH3 -26.53207418 -26.04620783 -0.0148703770 -0.0111333845 -0.0130825751 -0.0096295550 -0.0110407567 -0.0079436146
NH3 -56.46477982 -56.06996231 -0.0293150231 -0.0250787557 -0.0274714065 -0.0236150485 -0.0243854443 -0.0206896901
BF -124.50633055 -124.09888575 -0.0435071908 -0.0405257039 -0.0441955290 -0.0415023672 -0.0397618408 -0.0375216138
BN -79.27022395 -78.83160115 -0.0254483215 -0.0220632099 -0.0232665866 -0.0201551400 -0.0191199759 -0.0161707942
SH2 -398.92214287 -398.54462309 -0.0283971156 -0.0235996373 -0.0254200039 -0.0212454406 -0.0222142450 -0.0181620641
F2 -199.30761813 -198.73298264 -0.0731645509 -0.0664131357 -0.0759313446 -0.0688803346 -0.0688548684 -0.0617879911