%nprocshared=12
%Mem=20GB
%Chk=NiITMe2_bb
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full 

Ni(ITMe)2

0 1
 C                 -0.79417400    2.18477700    0.77124500
 C                  0.48506900    2.16433300    0.29527900
 C                 -0.15659700    4.37096400    0.43384200
 N                 -1.16090200    3.52855500    0.84775800
 N                  0.84929000    3.49639400    0.09737000
 C                 -2.46020000    3.98704100    1.31060700
 H                 -2.45427500    5.07905300    1.28388000
 H                 -3.25885900    3.61224200    0.66101500
 H                 -2.64753300    3.64893500    2.33568800
 C                  2.14566300    3.91349600   -0.41080200
 H                  2.32024600    3.50290200   -1.41142800
 H                  2.14569900    5.00465100   -0.46036200
 H                  2.94949300    3.58063500    0.25492600
 C                  1.40690800    1.02900500    0.00242900
 H                  1.69862500    1.00504400   -1.05578000
 H                  2.33104100    1.09320200    0.59159700
 H                  0.92624000    0.07519700    0.23799900
 C                 -1.71166200    1.07796500    1.16829300
 H                 -1.22251100    0.10917300    1.03261100
 H                 -2.01165400    1.15728100    2.22148200
 H                 -2.63151900    1.07550300    0.56881000
 Ni                -0.15870800    6.24145800    0.33800700
 C                 -0.17171100    8.10971600    0.22162600
 N                  0.18511800    8.90304400   -0.84289500
 N                 -0.55634000    9.03110400    1.16665200
 C                  0.02519200   10.26189600   -0.57193800
 C                  0.67004800    8.38374000   -2.11078800
 C                 -0.44481200   10.34354000    0.70711300
 C                 -1.02561300    8.67725300    2.49606000
 C                  0.34217300   11.32129900   -1.57297900
 H                  0.70281300    7.29481800   -2.03145800
 H                 -0.00035400    8.66693000   -2.92962300
 H                  1.67475400    8.76378100   -2.32601500
 C                 -0.81432600   11.52101700    1.54484100
 H                 -1.03200400    7.58720100    2.56537300
 H                 -0.36004400    9.08565900    3.26460200
 H                 -2.03839600    9.05973800    2.66370900
 H                  0.12841700   12.31225700   -1.16263800
 H                  1.40016200   11.30065300   -1.86592100
 H                 -0.24975800   11.20260200   -2.48995700
 H                 -1.87402800   11.49818600    1.83143300
 H                 -0.22819600   11.56182100    2.47218200
 H                 -0.63715100   12.45089700    0.99694800

  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
6-311+G(d,p)
****

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





