%nproc=8
%Mem=24000MB
#p SCRF(SMD,Solvent=acetone) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC)

Title Card Required

0 1
 C                  2.34339800   -2.23897900    0.71089800
 C                  4.54911300   -2.75317900    0.95132800
 C                  4.13406100   -2.20481000    2.12047900
 H                  5.51220800   -3.12446400    0.63830000
 H                  4.65787200   -1.99834400    3.04089700
 N                  2.78716300   -1.89323000    1.95203000
 N                  3.44178500   -2.77154900    0.10197600
 C                  1.98110500   -1.18828100    2.91585100
 C                  1.07023700   -1.91974100    3.70400300
 C                  2.13482900    0.20813800    3.01185400
 C                  0.30808900   -1.20273300    4.63646900
 C                  1.35675200    0.87687800    3.96873000
 C                  0.45367700    0.17990500    4.77166700
 H                 -0.40753400   -1.72453000    5.26457800
 H                  1.45257700    1.95303300    4.08142800
 H                 -0.14527700    0.71643800    5.50401000
 C                  3.49334600   -3.22937500   -1.26422800
 C                  3.63161100   -4.60951600   -1.50874700
 C                  3.43831200   -2.27044100   -2.30081200
 C                  3.75863900   -5.02268700   -2.84414200
 C                  3.55500100   -2.73977000   -3.61529300
 C                  3.72374700   -4.09907400   -3.88601300
 H                  3.87568200   -6.07901700   -3.06875600
 H                  3.51214300   -2.03902800   -4.44244000
 H                  3.81419500   -4.43757100   -4.91529200
 C                  3.11988500    0.97661400    2.13769400
 H                  3.44209400    0.31702900    1.32623900
 C                  0.95226100   -3.43395000    3.57681200
 H                  1.26037500   -3.70756000    2.56436800
 C                  3.65556500   -5.64436100   -0.38844200
 H                  3.33658800   -5.15325800    0.53620200
 C                  3.30970700   -0.77683100   -2.00876800
 H                  2.70034300   -0.65692700   -1.10975500
 C                  4.37130300    1.36442500    2.94962600
 H                  4.10802700    2.04668100    3.76833500
 H                  4.85403000    0.48205200    3.38655000
 H                  5.10316700    1.87034700    2.30682100
 C                  2.48340100    2.21357600    1.48076900
 H                  1.59439700    1.93140900    0.90745900
 H                  2.20228700    2.97005200    2.22377400
 H                  3.20284400    2.67860800    0.79434700
 C                  2.59014500    0.00551400   -3.11716300
 H                  3.18256900    0.06594700   -4.03866400
 H                  1.62220900   -0.44837600   -3.36035500
 H                  2.40572500    1.03138200   -2.77731500
 C                  4.69604300   -0.16690500   -1.71902000
 H                  5.19397400   -0.67699900   -0.88657700
 H                  5.34560400   -0.24291000   -2.60120400
 H                  4.59948400    0.89460700   -1.45754300
 C                  5.08261800   -6.18413500   -0.16988800
 H                  5.44431000   -6.69636300   -1.07075300
 H                  5.78730400   -5.37906300    0.06686100
 H                  5.09609100   -6.90444400    0.65808900
 C                  2.67908400   -6.80751600   -0.64585000
 H                  1.66788300   -6.44502800   -0.86092900
 H                  3.00222500   -7.43092400   -1.48829000
 H                  2.62824100   -7.45171500    0.24092400
 C                  1.91540100   -4.12910700    4.55991300
 H                  2.95270100   -3.81838200    4.38670300
 H                  1.65581800   -3.88497600    5.59843200
 H                  1.86300100   -5.21913900    4.44127100
 C                 -0.48459100   -3.94625200    3.76103800
 H                 -0.82917000   -3.84159000    4.79706800
 H                 -1.18521500   -3.40936400    3.11085800
 H                 -0.53294300   -5.01194000    3.50638600
 Ni                 0.58799400   -1.94433400    0.05580500
 C                 -2.11677800   -3.48826300   -1.20183900
 C                 -3.25663500   -4.25625900   -1.46774900
 C                 -2.28744800   -2.11648500   -0.86943300
 C                 -4.54714300   -3.71352200   -1.41612900
 H                 -3.12847200   -5.30581900   -1.72705300
 C                 -3.58811000   -1.57952800   -0.78941200
 C                 -4.70696100   -2.36799100   -1.07197700
 H                 -5.41222300   -4.33619600   -1.63152900
 H                 -5.70084000   -1.93062100   -1.00596900
 H                 -3.72551300   -0.54919800   -0.47840400
 N                 -1.13568400   -1.40015900   -0.55745600
 C                 -0.83902900   -0.10862200   -0.66159600
 C                 -1.70194100    0.95739100   -1.28459100
 H                 -2.33472600    0.55535700   -2.08208600
 H                 -2.35556700    1.41034100   -0.52813200
 H                 -1.05530100    1.74220800   -1.68821000
 O                  0.32495400    0.19354700   -0.21388400
 C                  0.16029200   -3.81661100   -0.07295600
 H                  1.06183300   -4.43527000   -0.12620400
 H                 -0.37300700   -4.07850900    0.85415100
 C                 -0.72824700   -4.10285700   -1.30164900
 H                 -0.87810700   -5.19492000   -1.35123100
 C                 -0.01224000   -3.70079600   -2.61458800
 H                  1.00520100   -4.10903800   -2.57838500
 H                  0.09718900   -2.60841900   -2.63706100
 C                 -0.69910900   -4.17883900   -3.89842600
 H                 -0.83932100   -5.27039300   -3.85223700
 H                 -1.70560200   -3.74220200   -3.96901700
 C                  0.09703300   -3.82777400   -5.16192200
 H                  0.24981300   -2.73818000   -5.20296000
 H                  1.09977100   -4.27279500   -5.09022300
 C                 -0.57033600   -4.29577300   -6.46065100
 H                 -0.73499200   -5.38358500   -6.41252800
 H                 -1.56748000   -3.83664300   -6.54646000
 C                  0.24725500   -3.96710000   -7.71688600
 H                  1.24582600   -4.42029100   -7.62522600
 H                  0.40584700   -2.87970000   -7.77075600
 C                 -0.41609400   -4.45203800   -9.01067200
 H                  0.19228500   -4.20837400   -9.89148000
 H                 -0.56120400   -5.54096400   -8.99578900
 H                 -1.40244800   -3.98822800   -9.14795500

Ni     0 
S   1   1.00
      7.6200000              1.0000000        
S   1   1.00
      2.2940000              1.0000000        
S   1   1.00
      0.8760000              1.0000000        
S   1   1.00
      0.1153000              1.0000000        
S   1   1.00
      0.0396000              1.0000000        
P   1   1.00
     23.6600000              1.0000000        
P   1   1.00
      2.8930000              1.0000000        
P   1   1.00
      0.9435000              1.0000000        
P   1   1.00
      0.0840000              1.0000000        
P   1   1.00
      0.0240000              1.0000000        
D   3   1.00
     42.7200000              0.0372699        
     11.7600000              0.1956103        
      3.8170000              0.4561273        
D   1   1.00
      1.1690000              1.0000000        
D   1   1.00
      0.2836000              1.0000000        
F   1   1.00
      3.1300000              1.0000000 
****
-C -H -N -O
6-311++G**
****

NI     0
NI-ECP     2     10
d-ul potential
  3
1    469.9324331            -10.0000000        
2     85.4236411            -69.4084805        
2     21.2674984            -12.0951020        
s-ul potential
  4
0    162.1686097              3.0000000        
1    176.5333232             22.0253618        
2     68.9562010            443.0181088        
2     13.5792838            145.5696411        
p-ul potential
  4
0     69.0181506              5.0000000        
1    275.5955596              4.9882824        
2     47.1315453            256.6945853        
2     12.9874075             78.4754450   







