%nprocshared=4
%mem=4000MB
%chk=PhH
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/gen 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                 -0.58967400    0.46982000    0.00007300
 C                  0.80830200    0.46978900    0.00059400
 C                  1.50730200    1.68026600   -0.00009700
 C                  0.80833000    2.89101300   -0.00101000
 C                 -0.58944100    2.89104200   -0.00141100
 C                 -1.28854600    1.68039600   -0.00099600
 H                 -1.13306100   -0.47145200    0.00044300
 H                  1.35156700   -0.47156400    0.00138300
 H                  2.59421000    1.68036700    0.00014600
 H                  1.35195200    3.83214100   -0.00144800
 H                 -1.13292200    3.83226200   -0.00224200
 H                 -2.37546200    1.68056300   -0.00134700

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

