%nprocshared=4
%mem=3000MB
%chk=H_7-Cl
#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 2
Ni                 3.06690600    7.31937300   11.59599400
 P                  1.74836800    9.13061000   11.26473000
 P                  2.71674300    6.73966600   13.75863800
 C                  1.75110000   10.42370600   12.58137900
 C                 -0.04942500    8.75621200   11.08430600
 C                  2.10425400   10.11132300    9.74422700
 C                  3.61372800    7.78534000   14.98584800
 C                  0.97752200    6.82259700   14.37053800
 C                  3.22257200    5.03196700   14.23742400
 H                  1.09763500   11.26343500   12.31708900
 H                  2.77060800   10.79661300   12.72617400
 H                 -0.63554900    9.66943900   10.92877800
 H                 -0.41092700    8.24613200   11.98340600
 H                  2.01797900    9.46003300    8.86785500
 H                  3.13183700   10.48837100    9.78745900
 H                  3.30995100    8.83052900   14.86563400
 H                  4.69117300    7.72105900   14.79995800
 H                  0.60416200    7.84876200   14.28846800
 H                  0.90943800    6.50226200   15.41673000
 H                  2.65683600    4.30686900   13.64236600
 H                  3.04474700    4.84114800   15.30220000
 H                  1.40565700    9.98978900   13.52562700
 H                 -0.19540500    8.08665500   10.22995400
 H                  1.41414600   10.95618100    9.63525300
 H                  4.28681600    4.89428500   14.01789200
 H                  0.34264000    6.17451400   13.75709700
 H                  3.40581100    7.46753900   16.01420800
 Cl                 4.40937900    6.34932800   10.08462500

 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

