%nprocshared=24
%Mem=100GB
%Chk=NiIPhen2_oats_PhCl_bb
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full 

Ni(IPhen)2 PhCl oa ts

0 1
 C                 -0.85498000   -0.73595600    0.13648300
 C                 -0.01190400   -0.44786500   -0.88063200
 C                 -0.80540600   -2.56893500   -1.23500100
 N                 -1.34100300   -2.02597400   -0.09077900
 N                  0.00284500   -1.57015200   -1.70723800
 Ni                -1.00245000   -4.31900700   -1.95648800
 C                  0.71548700   -5.24822000   -1.62968300
 N                  1.45773900   -5.41459700   -0.48608500
 N                  1.39872000   -6.01674000   -2.54254900
 C                  2.53920700   -6.27201700   -0.67829300
 C                  2.50558300   -6.64636500   -1.97664100
 H                  3.22798200   -6.50786200    0.11785600
 H                  3.16982200   -7.26682600   -2.55743700
 H                 -1.13193600   -0.16132600    1.00548600
 H                  0.56708700    0.43503500   -1.10285800
 C                  1.08476500   -6.14605500   -3.93109500
 C                  1.09779700   -7.41298000   -4.52341400
 C                  0.83192300   -5.00495700   -4.69172000
 C                  0.87217600   -7.52976700   -5.89530300
 C                  0.59877800   -5.13302300   -6.06059200
 C                  0.62585900   -6.39077900   -6.66771900
 H                  0.88157100   -8.51287100   -6.35758100
 H                  0.39816500   -4.24251200   -6.64853600
 C                  1.18935500   -4.82719100    0.79293000
 C                  1.31310100   -3.44896000    0.97101600
 C                  0.84650500   -5.65983200    1.86173200
 C                  1.06185100   -2.89681000    2.22781900
 C                  0.60639400   -5.10075700    3.11775900
 C                  0.70710000   -3.71874500    3.30038200
 H                  1.14250800   -1.82254800    2.36424100
 H                  0.33012600   -5.74353100    3.94859600
 C                 -2.26637300   -2.66780900    0.78915400
 C                 -3.26208200   -1.90612600    1.40908500
 C                 -2.17358800   -4.03758400    1.04216900
 C                 -4.16102200   -2.52051500    2.28130600
 C                 -3.08181800   -4.64573100    1.90724200
 C                 -4.07720800   -3.89211000    2.53316500
 H                 -4.93769100   -1.92436700    2.75243600
 H                 -2.99999200   -5.71251200    2.09745700
 C                  0.72682600   -1.63072800   -2.94257800
 C                  2.10915600   -1.82641800   -2.92616800
 C                  0.03878300   -1.46716100   -4.14714200
 C                  2.81044400   -1.85957300   -4.13362600
 C                  0.74709600   -1.49852500   -5.34961600
 C                  2.13161000   -1.69372600   -5.34403300
 H                  3.88491300   -2.01884100   -4.12715000
 H                  0.21606000   -1.37205400   -6.28868200
 C                 -2.65884600   -4.37044100   -2.79007000
 C                 -2.72952400   -3.98874400   -4.17086900
 C                 -2.46650600   -5.76731500   -2.49096300
 C                 -2.64674600   -4.93519700   -5.16792800
 H                 -2.85530500   -2.93833400   -4.41617900
 C                 -2.44933300   -6.72276600   -3.55202200
 H                 -2.65224100   -6.13407600   -1.48205400
 C                 -2.52555000   -6.31976400   -4.86678500
 H                 -2.65928400   -4.61667100   -6.20861500
 H                 -2.39753200   -7.78182400   -3.30381800
 H                 -2.48533900   -7.04627100   -5.67350600
 Cl                -4.35702500   -3.45231800   -1.83060700
 H                 -4.78231300   -4.36828700    3.20890900
 H                 -1.39498100   -4.61903600    0.56733300
 H                 -3.35757000   -0.84781700    1.18778400
 H                 -1.03574100   -1.32113700   -4.13213400
 H                  2.62151800   -1.96112300   -1.97824000
 H                  2.67938000   -1.72224900   -6.28171000
 H                  0.44900800   -6.48499500   -7.73562400
 H                  0.81673500   -4.03756900   -4.20866700
 H                  1.27764800   -8.29367500   -3.91412800
 H                  0.50869600   -3.28348800    4.27571700
 H                  0.75609200   -6.72970800    1.69821700
 H                  1.59274000   -2.82104400    0.13301100

  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 Cl 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





