%nprocshared=24
%Mem=100GB
%Chk=NiCODIMes_bb
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full 

Ni(IMes)(COD)

0 1
 Ni                -0.05086900    0.13220700    0.15086800
 C                 -1.95611600    1.15643100    0.11019600
 H                 -2.54304000    0.71356500    0.91817500
 C                 -0.93996500    2.01930700    0.48571700
 H                 -0.82948500    2.22274500    1.54947700
 C                 -0.19330500    0.22406600   -1.94189800
 H                 -0.08720700   -0.80171700   -2.30536900
 C                  0.96513200    0.84376500   -1.46183900
 H                  1.92160100    0.33337800   -1.56960700
 C                 -0.17952800    2.95502600   -0.44603300
 C                 -2.53175900    0.95487700   -1.27790300
 C                 -1.45743000    0.94441700   -2.38929800
 C                  1.07568400    2.32263600   -1.13150800
 H                  0.15888600    3.82559100    0.12850500
 H                 -0.86102200    3.34324800   -1.21004700
 H                  1.93370300    2.44012100   -0.46212900
 H                  1.30866000    2.91310700   -2.03357600
 H                 -1.22265700    1.96806000   -2.69902300
 H                 -1.87195000    0.45169100   -3.27904100
 H                 -3.04208400   -0.01744300   -1.27881300
 H                 -3.30907400    1.70527400   -1.50442300
 C                  0.97073800   -0.55871100    1.58429700
 N                  0.57472400   -1.66449900    2.30672400
 N                  2.18352700   -0.24807100    2.15412700
 C                  1.50816900   -2.02244300    3.27919500
 C                 -0.68332900   -2.30888000    2.06811500
 C                  2.52262600   -1.12905000    3.18457200
 C                  3.01106900    0.82245700    1.68315300
 H                  1.35993700   -2.86761900    3.93394500
 C                 -1.78588400   -1.95715800    2.86213300
 C                 -0.79147100   -3.22969900    1.01174100
 H                  3.44425800   -1.03424000    3.73816600
 C                  3.92346400    0.56765000    0.64873000
 C                  2.87073800    2.09672500    2.25453600
 C                 -3.01560600   -2.56778800    2.58976600
 C                 -1.64885300   -0.92371000    3.95222700
 C                 -2.03998300   -3.81315200    0.77521700
 C                  0.40205700   -3.55552500    0.14804300
 C                  4.69759000    1.63456000    0.17754900
 C                  4.05085500   -0.81548500    0.06066300
 C                  3.66569000    3.13265200    1.75425600
 C                  1.87780400    2.33334100    3.36417300
 C                 -3.16148400   -3.49733400    1.55386500
 H                 -3.87939500   -2.30431600    3.19622000
 H                 -0.89510900   -1.21353400    4.69403500
 H                 -1.32911300    0.03882600    3.53479700
 H                 -2.59963100   -0.77419700    4.47287100
 H                 -2.14006000   -4.52971300   -0.03755800
 H                  1.26120500   -3.87472300    0.75016900
 H                  0.16521100   -4.35191900   -0.56422700
 H                  0.71905900   -2.66755600   -0.41369200
 C                  4.58371200    2.92102900    0.71709400
 H                  5.40185300    1.45584100   -0.63202500
 H                  4.39264700   -1.53813100    0.81238700
 H                  3.08354700   -1.17563400   -0.30729600
 H                  4.76484800   -0.82595200   -0.76856700
 H                  3.56269300    4.12823900    2.18089600
 H                  2.10280400    1.71593300    4.24265400
 H                  1.87785100    3.38241500    3.67543700
 H                  0.86468500    2.06713600    3.04323700
 C                 -4.48798400   -4.17042700    1.29224900
 C                  5.44400100    4.05520600    0.21192200
 H                 -4.48199800   -5.20607800    1.65843000
 H                 -5.30996600   -3.64777900    1.79268900
 H                 -4.71145400   -4.20980100    0.21969400
 H                  6.29283500    4.23591900    0.88548900
 H                  5.85249900    3.83893900   -0.78093700
 H                  4.87619100    4.99093300    0.15133700

  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





