%nprocshared=12
%Mem=20GB
%Chk=NiIPhen2_ossts_PhCl_t_oss_bb
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full guess=(read,mix)

Ni(IPhen)2 PhCl halide abstraction ts big basis - triplet - oss

0 1
 C                 -0.29333200    1.16725800    0.55935100
 C                  0.71228900    1.87856000   -0.00164700
 C                  1.20080700   -0.34608200   -0.30149800
 N                  0.00889800   -0.18034100    0.36164500
 N                  1.60502800    0.94986600   -0.53120800
 Ni                 2.25234900   -1.88396600   -0.69603000
 C                  3.48667800   -3.18824500   -1.32158300
 N                  4.78347300   -3.38105500   -0.90898900
 N                  3.32773900   -4.14685600   -2.29390200
 C                  5.39975300   -4.42313200   -1.60073400
 C                  4.48669300   -4.90096200   -2.47806700
 H                  6.42318300   -4.70905800   -1.41419700
 H                  4.54088200   -5.70761000   -3.19249600
 H                 -1.20304400    1.48621800    1.04349900
 H                  0.86267900    2.94225500   -0.10219200
 C                  2.11003900   -4.36741000   -3.00504500
 C                  0.89844200   -4.40696300   -2.30553800
 C                  2.13827200   -4.54680800   -4.39060100
 C                 -0.29092000   -4.60829700   -3.00681600
 C                  0.94283500   -4.76181600   -5.08093300
 C                 -0.27339200   -4.78681400   -4.39358400
 H                 -1.23198400   -4.63615600   -2.46430200
 H                  0.96484900   -4.89839400   -6.15855800
 C                  5.42389800   -2.62707600    0.12259000
 C                  5.34755100   -1.23111700    0.11987900
 C                  6.12115800   -3.29949800    1.12970900
 C                  5.95898400   -0.50946400    1.14537200
 C                  6.74213600   -2.56724100    2.14436100
 C                  6.65745500   -1.17239100    2.15870600
 H                  5.89260500    0.57472100    1.14161700
 H                  7.27942000   -3.09148900    2.92989100
 C                 -0.82290700   -1.24876800    0.81042000
 C                 -1.06350200   -2.34004500   -0.02904600
 C                 -1.39507000   -1.19116400    2.08368700
 C                 -1.86682500   -3.38707300    0.42031100
 C                 -2.21071800   -2.23735500    2.51924000
 C                 -2.44461200   -3.33985800    1.69296700
 H                 -2.04689000   -4.23953700   -0.22913500
 H                 -2.64920200   -2.19502700    3.51236900
 C                  2.82930700    1.28756800   -1.17954800
 C                  3.69428000    2.21322000   -0.59050400
 C                  3.16603400    0.66603800   -2.38755100
 C                  4.90941900    2.51169000   -1.21253300
 C                  4.38780600    0.96117200   -2.99429000
 C                  5.26205500    1.88226500   -2.40932100
 H                  5.58516200    3.22624100   -0.75100500
 H                  4.65198000    0.47219600   -3.92779200
 C                  2.12018200   -3.56931400    3.55660500
 C                  0.91636400   -3.93061100    4.14882400
 C                  3.31620700   -3.57164900    4.26391800
 C                  0.91263900   -4.31441100    5.49709900
 H                 -0.00770500   -3.91160700    3.57461500
 C                  3.30693300   -3.95624100    5.61161600
 H                  4.24426900   -3.27677900    3.77732500
 C                  2.10628800   -4.32739000    6.22733800
 H                 -0.02131100   -4.60178000    5.97711600
 H                  4.23540800   -3.96528200    6.17997400
 H                  2.10057000   -4.62413900    7.27329400
 Cl                 2.13564700   -2.91963800    1.57932300
 H                  3.42803800    2.67196800    0.35702400
 H                  6.21200700    2.10938700   -2.88496800
 H                  2.47724900   -0.04412000   -2.83301700
 H                  7.13419700   -0.60593200    2.95397400
 H                 -1.18114800   -0.34981500    2.73572600
 H                 -3.07377700   -4.15585100    2.03769600
 H                 -0.60840400   -2.36487200   -1.01226600
 H                  3.08399300   -4.50139800   -4.92278500
 H                 -1.20175500   -4.94835700   -4.93450100
 H                  0.90085000   -4.27647400   -1.22911300
 H                  6.15399500   -4.38488900    1.13168500
 H                  4.81321800   -0.72397200   -0.67451800

  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





