%nprocshared=8
%mem=22000MB
%chk=NiIMesCOD
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 opt freq=noraman nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full

NiIMesCOD

0 1
 Ni                 0.16226900    0.46707500    0.11608800
 C                 -1.90980500    0.27279000   -0.40919100
 H                 -2.30154400   -0.56733700    0.16304900
 C                 -1.75126400    1.47087900    0.26900400
 H                 -2.00306200    1.46672700    1.32762700
 C                  0.40564800    1.12564800   -1.92997700
 H                  1.24119700    0.55362200   -2.32781900
 C                  0.72303400    2.16453200   -1.06930100
 H                  1.78152800    2.34447500   -0.88384400
 C                 -1.64960100    2.84987600   -0.37172100
 C                 -1.92537600    0.07076500   -1.91125200
 C                 -0.91282300    0.95402700   -2.67411500
 C                 -0.19190600    3.29132100   -0.63293600
 H                 -2.12683500    3.58492300    0.28763300
 H                 -2.22312100    2.86932900   -1.30358800
 H                  0.21970100    3.70688900    0.29555600
 H                 -0.17549200    4.11466500   -1.36635700
 H                 -1.35067900    1.93362800   -2.88964100
 H                 -0.71336500    0.49597900   -3.65035400
 H                 -1.67815600   -0.98190900   -2.09842600
 H                 -2.93887100    0.22272100   -2.31830200
 C                  1.03722571   -0.51102815    1.51757470
 N                  0.56472439   -1.55370533    2.27395584
 N                  2.29999915   -0.35277999    2.02799158
 C                  1.49201716   -2.02097875    3.20805764
 C                 -0.74219188   -2.12973168    2.11409791
 C                  2.59786223   -1.25404981    3.05234423
 C                  3.22739705    0.64573340    1.57270602
 H                  1.27720581   -2.83981428    3.87824104
 C                 -1.78497009   -1.70418786    2.94934973
 C                 -0.93183320   -3.12019970    1.13523871
 H                  3.55164761   -1.26063194    3.55834085
 C                  4.13715117    0.32182041    0.55562529
 C                  3.20675512    1.91497102    2.17348306
 C                 -3.04303667   -2.29807555    2.78595606
 C                 -1.56177417   -0.62924700    3.98424893
 C                 -2.20429537   -3.68278059    1.00734447
 C                  0.20767629   -3.55023867    0.24531697
 C                  5.04476302    1.30655186    0.14697089
 C                  4.12952578   -1.04394311   -0.08469450
 C                  4.13094938    2.86673690    1.73314630
 C                  2.20345126    2.23722715    3.25263197
 C                 -3.27153125   -3.28614198    1.82398771
 H                 -3.86153005   -1.97724581    3.42653525
 H                 -0.76142371   -0.89898578    4.68345000
 H                 -1.26399094    0.31513729    3.51357800
 H                 -2.47215848   -0.44778291    4.56371623
 H                 -2.36834311   -4.45098896    0.25416404
 H                  1.07363886   -3.87949784    0.83218834
 H                 -0.09426926   -4.37221454   -0.41081426
 H                  0.55027383   -2.71872353   -0.38139847
 C                  5.05910454    2.58053814    0.72379569
 H                  5.75594527    1.06972120   -0.64136976
 H                  4.25106618   -1.83988234    0.65961843
 H                  3.17911754   -1.23385904   -0.59714703
 H                  4.93567786   -1.13682101   -0.81876725
 H                  4.12526761    3.85538740    2.18784306
 H                  2.27817506    1.53684587    4.09321111
 H                  2.35130110    3.25062063    3.63775073
 H                  1.17934478    2.16044830    2.86917867
 C                 -4.63177083   -3.92116987    1.65935339
 C                  6.06567564    3.62012765    0.29153669
 H                 -4.58096504   -5.00810624    1.80120528
 H                 -5.35402278   -3.52153166    2.37866594
 H                 -5.03070740   -3.74949031    0.65146737
 H                  6.87734129    3.71185817    1.02590995
 H                  6.51972872    3.36490754   -0.67169890
 H                  5.60306519    4.60960631    0.19891113

 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
****
N C H 0
6-31G*
****

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




