%nprocshared=8
%mem=8000MB
%chk=H_3a-Br
#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 1
Ni                 2.07944600    0.17680000   -0.62344700
 P                  0.35120200    1.57309300   -0.28472500
 C                 -1.11884300    0.73094700    0.43233300
 C                 -0.28499500    2.34146800   -1.83066800
 C                  0.55356800    3.02613500    0.82478300
 H                 -1.95671700    1.42892800    0.54074500
 H                 -0.85674000    0.32924500    1.41723600
 H                 -1.16282200    2.96420200   -1.62415200
 H                 -0.54822900    1.55271000   -2.53996400
 H                  1.34103600    3.68097500    0.44121600
 H                  0.84768300    2.69261200    1.82399500
 P                  3.84578700   -1.17240100   -0.94103700
 C                  4.32071000   -1.37831800   -2.70653300
 C                  5.45458400   -0.76998500   -0.14695300
 C                  3.52929900   -2.88862900   -0.35829900
 H                  4.62482100   -0.40769000   -3.11310800
 H                  3.45613200   -1.73659400   -3.27085900
 H                  5.80498600    0.20738500   -0.49079400
 H                  6.20038500   -1.53251900   -0.39722700
 H                  3.34465300   -2.87380000    0.72141600
 H                  4.38509100   -3.54018300   -0.56874500
 H                 -1.40832200   -0.09996600   -0.21630900
 H                  0.49952900    2.96285500   -2.27605400
 H                 -0.38549700    3.58691000    0.88956400
 H                  5.15157600   -2.08575600   -2.80724400
 H                  5.33142400   -0.72330800    0.93854600
 H                  2.63742500   -3.27504200   -0.85893600
 C                  3.11041500    1.20800400    0.57785400
 C                  3.13036300    0.90450000    1.95084000
 C                  3.88880900    1.65948200    2.85351000
 C                  4.64930700    2.74197000    2.40037300
 C                  4.64267400    3.05876200    1.03839400
 C                  3.88237500    2.29912700    0.14173000
 H                  2.54431000    0.06544600    2.32320700
 H                  3.88543400    1.40210200    3.91107000
 H                  5.23915500    3.33032900    3.09899800
 H                  5.23104900    3.89843500    0.67302700
 H                  3.89164900    2.56112000   -0.91520000
 Br                 0.70472600   -1.19764500   -2.14301000

 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        

