%mem=104GB
%nProcShared=24
#P B3LYP/GenECP OPT=(MaxCycle=100) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

Ni(COD)2 Optimization

0 1
Ni      1.29549      1.78312      0.00000
C       1.66283      1.82521      2.12316
H       0.92584      2.50873      2.53971
C       2.73287      2.39873      1.45303
H       2.76799      3.48696      1.42229
C       1.35593     -0.35131      0.24112
H       0.65155     -0.76879     -0.47737
C       2.58295      0.06078     -0.25325
H       2.73385     -0.04025     -1.32572
C      -0.77659      1.58883     -0.52528
H      -1.16833      0.74870      0.04696
C      -0.61805      2.78692      0.15292
H      -0.86984      2.78277      1.21154
C       1.53887      2.44169     -2.04607
H       2.37442      1.86966     -2.44391
C       1.85625      3.48057     -1.18539
H       2.91475      3.66052     -0.99993
C       4.02932      1.71559      1.06438
C       1.62338      0.40640      2.67734
C       1.00401     -0.61019      1.69233
C       3.85100      0.26213      0.56753
C      -0.51638      4.16592     -0.48781
C      -0.79216      1.38681     -2.02734
C       0.22040      2.27007     -2.79020
C       0.94131      4.60736     -0.74902
H       3.85957     -0.43142      1.41421
H       4.71849     -0.00745     -0.04698
H      -0.08889     -0.55991      1.77754
H       1.28329     -1.63588      1.98597
H       2.63243      0.09187      2.96130
H       1.03778      0.40107      3.60468
H       4.47832      2.30703      0.25667
H       4.75240      1.74034      1.89664
H      -0.99362      4.90096      0.17155
H      -1.08990      4.18537     -1.41968
H       1.35292      5.02293      0.17947
H       0.95773      5.43071     -1.48245
H      -0.21746      3.24967     -3.00573
H       0.41985      1.81202     -3.76644
H      -0.54494      0.33413     -2.21451
H      -1.80565      1.53876     -2.43439

H C 0
6-31G*
****
Ni 0
SDD
****

Ni 0
SDD


