%nprocshared=12
%mem=20GB
%chk=NiCODIXy
#p opt freq=noraman SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full

Ni(COD)(IXy)

0 1
 Ni                -1.23511900    0.66964285    0.00000000
 C                 -3.14036600    1.69386685   -0.04067200
 H                 -3.72729000    1.25100085    0.76730700
 C                 -2.12421500    2.55674285    0.33484900
 H                 -2.01373500    2.76018085    1.39860900
 C                 -1.37755500    0.76150185   -2.09276600
 H                 -1.27145700   -0.26428115   -2.45623700
 C                 -0.21911800    1.38120085   -1.61270700
 H                  0.73735100    0.87081385   -1.72047500
 C                 -1.36377800    3.49246185   -0.59690100
 C                 -3.71600900    1.49231285   -1.42877100
 C                 -2.64168000    1.48185285   -2.54016600
 C                 -0.10856600    2.86007185   -1.28237600
 H                 -1.02536400    4.36302685   -0.02236300
 H                 -2.04527200    3.88068385   -1.36091500
 H                  0.74945300    2.97755685   -0.61299700
 H                  0.12441000    3.45054285   -2.18444400
 H                 -2.40690700    2.50549585   -2.84989100
 H                 -3.05620000    0.98912685   -3.42990900
 H                 -4.22633400    0.51999285   -1.42968100
 H                 -4.49332400    2.24270985   -1.65529100
 C                 -0.21351200   -0.02127515    1.43342900
 N                 -0.60952600   -1.12706315    2.15585600
 N                  0.99927700    0.28936485    2.00325900
 C                  0.32391900   -1.48500715    3.12832700
 C                 -1.86757900   -1.77144415    1.91724700
 C                  1.33837600   -0.59161415    3.03370400
 C                  1.82681900    1.35989285    1.53228500
 H                  0.17568700   -2.33018315    3.78307700
 C                 -2.97013400   -1.41972215    2.71126500
 C                 -1.97572100   -2.69226315    0.86087300
 H                  2.26000800   -0.49680415    3.58729800
 C                  2.73921400    1.10508585    0.49786200
 C                  1.68648800    2.63416085    2.10366800
 C                 -4.19985600   -2.03035215    2.43889800
 C                 -2.83310300   -0.38627415    3.80135900
 C                 -3.22423300   -3.27571615    0.62434900
 C                 -0.78219300   -3.01808915   -0.00282500
 C                  3.51334000    2.17199585    0.02668100
 C                  2.86660500   -0.27804915   -0.09020500
 C                  2.48144000    3.67008785    1.60338800
 C                  0.69355400    2.87077685    3.21330500
 C                 -4.34573400   -2.95989815    1.40299700
 H                 -5.06364500   -1.76688015    3.04535200
 H                 -2.07935900   -0.67609815    4.54316700
 H                 -2.51336300    0.57626185    3.38392900
 H                 -3.78388100   -0.23676115    4.32200300
 H                 -3.32431000   -3.99227715   -0.18842600
 H                  0.07695500   -3.33728715    0.59930100
 H                 -1.01903900   -3.81448315   -0.71509500
 H                 -0.46519100   -2.13012015   -0.56456000
 C                  3.39946200    3.45846485    0.56622600
 H                  4.21760300    1.99327685   -0.78289300
 H                  3.20839700   -1.00069515    0.66151900
 H                  1.89929700   -0.63819815   -0.45816400
 H                  3.58059800   -0.28851615   -0.91943500
 H                  2.37844300    4.66567485    2.03002800
 H                  0.91855400    2.25336885    4.09178600
 H                  0.69360100    3.91985085    3.52456900
 H                 -0.31956500    2.60457185    2.89236900
 H                 -5.28549827   -3.43675360    1.21765409
 H                  4.00886322    4.26187956    0.20837831

 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













