%nprocshared=8
%mem=8000MB
%chk=H_5a-Cl_triplet
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full

Optts for OA of PhBr to NiP2 SN2 based on PhCl opt fwd 1

0 3
Ni                 1.55939600    1.02993200    0.06773100
 P                  1.04825600    2.57899500   -1.56715400
 C                  0.70765900    4.26514800   -0.89608100
 C                 -0.52776500    2.20181400   -2.44952300
 C                  2.19308300    2.96344700   -2.96638200
 H                  0.35866800    4.94908200   -1.67891300
 H                  1.61833100    4.67552900   -0.44749100
 H                 -0.82126400    3.01148300   -3.12816800
 H                 -1.31737300    2.04269800   -1.70812500
 H                  2.36051000    2.06418000   -3.56739000
 H                  3.15912300    3.29502900   -2.57040900
 P                  3.14451200    2.15052800    1.29508500
 P                  2.01828400   -0.93475900   -1.03686400
 C                  4.36990300    3.14620100    0.32855300
 C                  4.27115900    1.16728500    2.38392700
 C                  2.51152200    3.40874100    2.49158400
 C                  2.22532100   -0.82001700   -2.87031200
 C                  3.55355400   -1.85948900   -0.57730800
 C                  0.73865200   -2.25829400   -0.89125900
 H                  5.11802800    3.61091800    0.98258200
 H                  3.85238500    3.93654800   -0.22533100
 H                  5.02233300    1.80499100    2.86561100
 H                  4.77967600    0.40239300    1.78756600
 H                  1.87482100    2.90929700    3.22954500
 H                  1.89618400    4.14049600    1.95788100
 H                  3.07626400   -0.17022700   -3.09997100
 H                  1.32617200   -0.38313200   -3.31676500
 H                  4.42774900   -1.22032100   -0.74409600
 H                  3.66359800   -2.77651900   -1.16934400
 H                  0.58548900   -2.49827600    0.16578600
 H                  1.02730800   -3.16861300   -1.43074800
 H                 -0.05682800    4.19294300   -0.11575800
 H                 -0.41277400    1.27685600   -3.02492000
 H                  1.78570500    3.75014000   -3.61250100
 H                  2.39937500   -1.80582900   -3.31870400
 H                  3.51683300   -2.12683800    0.48315200
 H                 -0.21062200   -1.88502100   -1.29104400
 H                  3.32608200    3.92850700    3.01070900
 H                  4.88037700    2.49875300   -0.39274700
 H                  3.68349800    0.66830000    3.16033600
 C                  0.68597800   -2.34195600    2.94746600
 C                  1.85798100   -1.64349800    2.75283900
 C                  0.56468800   -3.55656800    3.58863100
 C                  3.03056700   -2.23191100    3.25952600
 H                  1.87552500   -0.69278400    2.22682300
 C                  1.75067100   -4.12626300    4.08616800
 H                 -0.39103800   -4.05952800    3.71303700
 C                  2.97177800   -3.46452800    3.91950700
 H                  3.98335100   -1.72384500    3.13391400
 H                  1.71235800   -5.08358100    4.60100600
 H                  3.88322600   -3.91105500    4.30813000
 Cl                -0.47285000    0.85701500    1.30676200

 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
****
P C H Cl 0
6-311+G**
****

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

