%nprocshared=24
%Mem=100GB
%Chk=NiIXy2_e2PhCl_bb
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full 

Ni(IXy)2 e2-PhCl

0 1
 C                  1.12870800    1.41779800   -0.00334000
 C                  2.12913200    1.70640700   -0.85641200
 C                  1.87992100   -0.59844800   -0.86421800
 N                  0.96947300    0.03233000   -0.02221500
 N                  2.57805100    0.48885800   -1.36639000
 Ni                 2.08102400   -2.50346200   -1.41832400
 C                  3.75874000   -3.65016700   -1.28617300
 N                  4.49676200   -3.95417400   -0.15587000
 N                  4.20452800   -4.62780300   -2.16794500
 C                  5.33118200   -5.05879100   -0.33125200
 C                  5.15128000   -5.47710000   -1.59998600
 H                  5.97266100   -5.41741900    0.45869900
 H                  5.59835300   -6.28440400   -2.15907100
 H                  0.50897400    2.05089200    0.61181500
 H                  2.56822400    2.64523200   -1.15491000
 C                  3.89884400   -4.75281600   -3.56415300
 C                  3.24718300   -5.90882200   -4.02723400
 C                  4.37289100   -3.75920400   -4.43945300
 C                  3.01595100   -6.02143100   -5.40596700
 C                  4.10465700   -3.90209500   -5.80483300
 C                  3.42610700   -5.02287900   -6.28709700
 H                  2.49827500   -6.90039800   -5.78191900
 H                  4.45248700   -3.13720600   -6.49450200
 C                  4.66988700   -3.15794800    1.02835000
 C                  5.61656300   -2.12005000    0.97849000
 C                  4.04371100   -3.55091300    2.21947500
 C                  5.86506800   -1.40341500    2.15488700
 C                  4.33989800   -2.82564300    3.38114800
 C                  5.22779300   -1.75108000    3.34743400
 H                  6.58336400   -0.58780700    2.13754800
 H                  3.86044200   -3.10558500    4.31541700
 C                 -0.13073200   -0.52307500    0.72209200
 C                 -1.43979000   -0.18163000    0.33091800
 C                  0.12516400   -1.26477900    1.88322000
 C                 -2.50192100   -0.63867600    1.12244400
 C                 -0.96222400   -1.69887100    2.64871600
 C                 -2.26853400   -1.39197700    2.27244600
 H                 -3.52009200   -0.39748200    0.82725800
 H                 -0.77501600   -2.28207700    3.54691700
 C                  3.60449400    0.50956400   -2.37186900
 C                  4.90822900    0.86982300   -1.98952600
 C                  3.23194700    0.36372400   -3.72042400
 C                  5.87282100    1.00566900   -2.99756500
 C                  4.21976500    0.53285800   -4.69657900
 C                  5.53261200    0.84157000   -4.33942200
 H                  6.89160400    1.26583300   -2.72152100
 H                  3.95193500    0.42059700   -5.74407400
 C                  5.19638300   -2.60897900   -3.92388800
 H                  4.60165100   -1.94276500   -3.29512400
 H                  6.02942800   -2.97164600   -3.30983500
 H                  5.60752500   -2.02511600   -4.74973200
 C                  2.80688500   -7.02108900   -3.10407500
 H                  3.56481700   -7.81426900   -3.05644900
 H                  2.63726500   -6.67504300   -2.08115200
 H                  1.88100300   -7.47758100   -3.46939800
 C                  3.07881600   -4.70827900    2.23779400
 H                  3.56326400   -5.63996100    1.92073800
 H                  2.67128000   -4.86276000    3.24162900
 H                  2.24401700   -4.53268300    1.55032000
 C                  6.38530700   -1.84999700   -0.29010100
 H                  6.93433600   -2.74562400   -0.60679000
 H                  5.71943700   -1.57643800   -1.11292500
 H                  7.10954500   -1.04447000   -0.14674000
 C                  5.24906200    1.17742400   -0.55201700
 H                  4.87989200    2.17139400   -0.26879200
 H                  4.80008200    0.46036300    0.14008100
 H                  6.33201100    1.17693100   -0.40098000
 C                  1.80656400    0.06127300   -4.09176400
 H                  1.12197500    0.82340900   -3.69785600
 H                  1.68384800    0.01625800   -5.17832600
 H                  1.49262100   -0.89576300   -3.66930400
 C                 -1.71974800    0.64663400   -0.90115900
 H                 -1.03445900    0.39931300   -1.71631800
 H                 -2.74272300    0.47568200   -1.25180500
 H                 -1.61659500    1.71990300   -0.69806100
 C                  1.53515300   -1.57792200    2.28321600
 H                  2.11481200   -0.66596100    2.47469700
 H                  1.56135100   -2.19504500    3.18437500
 H                  2.04852800   -2.10989800    1.47997100
 C                  0.19674400   -3.19060200   -1.52722500
 C                 -0.93476400   -2.43389700   -1.98260400
 C                  1.02737800   -3.89147200   -2.48105600
 C                 -1.08922700   -2.15973500   -3.31881600
 H                 -1.65099100   -2.07948100   -1.25291800
 C                  0.80494500   -3.57811200   -3.86754800
 H                  1.42348600   -4.87067600   -2.24021300
 C                 -0.18914300   -2.71861700   -4.27361000
 H                 -1.91413200   -1.53321100   -3.65012000
 H                  1.40975800   -4.08206700   -4.61231900
 H                 -0.32576100   -2.50534800   -5.33134600
 Cl                -0.10383300   -4.09032600    0.05436400
 H                  5.43839100   -1.19401600    4.25677900
 H                  3.22747800   -5.12202400   -7.35107300
 H                  6.29054000    0.96151700   -5.10938900
 H                 -3.10487900   -1.73783100    2.87458900

  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
****
Cl 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





