%nprocshared=4
%mem=4000MB
%chk=PhBr
#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
C                 -0.85796100    0.70377900    0.00009600
 C                  0.53709300    0.72585000    0.00058500
 C                  1.25386900    1.92286100   -0.00001800
 C                  0.54635900    3.12815400   -0.00104900
 C                 -0.85051400    3.13003500   -0.00149500
 C                 -1.54762700    1.91946500   -0.00096300
 H                 -1.39816700   -0.23693400    0.00054500
 H                  2.33857700    1.91999100    0.00033700
 H                  1.09606600    4.06534300   -0.00150300
 H                 -1.39348900    4.07076600   -0.00228700
 H                 -2.63418700    1.91251600   -0.00132300
 Br                 1.50685400   -0.95204800    0.00213300

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

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        

