%nprocshared=8
%mem=8000MB
%chk=H_5a-Br_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                -0.52646100    0.51920300    0.11520900
 P                 -1.03997200    2.06473100   -1.51557600
 C                 -1.42631300    3.72917300   -0.81907400
 C                 -2.59719800    1.66490900   -2.41914000
 C                  0.11530300    2.49095400   -2.89387400
 H                 -1.79433000    4.41688200   -1.58995200
 H                 -0.52683600    4.15598100   -0.36337400
 H                 -2.90587200    2.47993200   -3.08457900
 H                 -3.38389700    1.47166000   -1.68295500
 H                  0.31938200    1.59814900   -3.49366700
 H                  1.06447500    2.84831300   -2.47981100
 P                  1.03040700    1.65022300    1.36496800
 P                 -0.09244600   -1.45615200   -0.97251200
 C                  2.25490800    2.67407800    0.42725800
 C                  2.15241700    0.66673300    2.45797200
 C                  0.36023400    2.88318800    2.56550700
 C                  0.10131400   -1.35316700   -2.80825500
 C                  1.44831400   -2.37213500   -0.51399800
 C                 -1.37002500   -2.77764800   -0.80861200
 H                  2.98539300    3.14266300    1.09823000
 H                  1.73326900    3.46241400   -0.12574400
 H                  2.89546400    1.30627100    2.94968800
 H                  2.66967600   -0.09317300    1.86277500
 H                 -0.28906500    2.36540100    3.27876600
 H                 -0.25073800    3.61649700    2.02946700
 H                  0.94081200   -0.69281900   -3.04955300
 H                 -0.80728900   -0.93341200   -3.25180000
 H                  2.31928000   -1.73121600   -0.69074700
 H                  1.55776000   -3.29401600   -1.09859300
 H                 -1.51614200   -3.00782400    0.25122300
 H                 -1.08436900   -3.69150900   -1.34388000
 H                 -2.18704700    3.61769000   -0.03997200
 H                 -2.45523800    0.75444900   -3.01115800
 H                 -0.30399200    3.26756600   -3.54465100
 H                  0.28665300   -2.34035100   -3.24915300
 H                  1.41719600   -2.62924600    0.54910800
 H                 -2.32156600   -2.40563500   -1.20299500
 H                  1.15903400    3.40245500    3.10936300
 H                  2.78560500    2.04210200   -0.29313400
 H                  1.55995300    0.16142200    3.22666500
 Br                -2.69413700    0.39703300    1.41336500
 C                 -1.39611700   -2.90546100    3.02771100
 C                 -0.24156200   -2.17690000    2.83695700
 C                 -1.48129600   -4.14069000    3.63498000
 C                  0.95034100   -2.75368600    3.31042000
 H                 -0.25430800   -1.21121000    2.33860700
 C                 -0.27637600   -4.69855300    4.09947400
 H                 -2.42400500   -4.66812100    3.75781300
 C                  0.92768500   -4.00582000    3.93544500
 H                  1.89044700   -2.22209400    3.18669600
 H                 -0.28666700   -5.67107200    4.58643900
 H                  1.85407100   -4.44311900    4.29842700

 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
****
Br     0 
S   2   1.00
      1.1590000             -3.0378769        
      0.7107000              3.3703735        
S   1   1.00
      0.1905000              1.0000000        
P   2   1.00
      2.6910000             -0.1189800        
      0.4446000              1.0424471        
P   1   1.00
      0.1377000              1.0000000        
P   1   1.00
      0.0376000              1.0000000        
D   1   1.00
      0.4340000              1.0000000      
****
P C H 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
Br     0
Br-ECP     3     28
f-ul potential
  4
1    213.6143969            -28.0000000        
2     41.0585380           -134.9268852        
2      8.7086530            -41.9271913        
2      2.6074661             -5.9336420        
s-ul potential
  4
0     54.1980682              3.0000000        
1     32.9053558             27.3430642        
2     13.6744890            118.8028847        
2      3.0341152             43.4354876        
p-ul potential
  5
0     54.2563340              5.0000000        
1     26.0095593             25.0504252        
2     28.2012995             92.6157463        
2      9.4341061             95.8249016        
2      2.5321764             26.2684983        
d-ul potential
  5
0     87.6328721              3.0000000        
1     61.7373377             22.5533557        
2     32.4385104            178.1241988        
2      8.7537199             76.9924162        
2      1.6633189              9.4818270        

