PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Ni 2S and 2Cl r
3603 Ni 2S and 2Cl (Geo)
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REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
UHF TRIPLET SHIFT=80 PULAY PM7
Ni 2S and 2Cl
<Ni-S> <> <S-Ni-S> <Ni-Cl> <Cl-Ni-S> <Cl-Ni-S-S> GR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.27215000 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.33918104 +1 87.7178040 +1 0.0000000 +0 1 2 0
Cl 2.19010100 +1 173.7903200 +1 -79.9304720 +1 1 2 3
Cl 2.26571462 +1 86.3494525 +1 122.5570139 +1 1 2 3
C 1.85522465 +1 110.9762677 +1 -167.1612807 +1 2 1 3
C 1.85671874 +1 105.3223981 +1 108.0345196 +1 2 1 6
C 1.52397140 +1 111.1918100 +1 73.4889914 +1 7 2 1
C 1.52517931 +1 113.9087745 +1 -76.4020869 +1 8 7 2
C 1.85382838 +1 111.1589071 +1 166.9403754 +1 3 1 2
C 1.51744549 +1 111.4124169 +1 -172.2874457 +1 6 2 1
C 1.51657319 +1 112.6024607 +1 -176.0413754 +1 10 3 1
H 1.10774365 +1 107.6793071 +1 122.0492190 +1 6 2 11
H 1.10653383 +1 107.4616101 +1 120.7902134 +1 7 2 8
H 1.11318948 +1 110.8179028 +1 115.0486246 +1 7 2 14
H 1.11711228 +1 107.9915228 +1 -119.8266790 +1 8 7 9
H 1.11163918 +1 111.5183541 +1 -113.2124352 +1 8 7 16
H 1.10637210 +1 110.1387416 +1 -166.2475182 +1 9 8 7
H 1.10889317 +1 110.8925594 +1 117.0891055 +1 9 8 18
H 1.11434383 +1 106.2786103 +1 -121.3579540 +1 10 3 12
H 1.09688108 +1 112.7520251 +1 -66.8670148 +1 11 6 2
H 1.09770425 +1 112.8358235 +1 122.1068867 +1 11 6 21
H 1.10122128 +1 110.3637220 +1 119.1452394 +1 11 6 22
H 1.09627411 +1 113.0112429 +1 68.5770285 +1 12 10 3
H 1.09774410 +1 112.7099064 +1 -122.4061925 +1 12 10 24
H 1.10163552 +1 110.2118003 +1 -118.7084106 +1 12 10 25
H 1.11370361 +1 110.5709196 +1 114.0896183 +1 6 2 13
H 1.10932928 +1 110.5701866 +1 -113.3035284 +1 10 3 20