%nprocshared=4
%mem=3000MB
%chk=Hexane
#p SCRF(SMD,Solvent=n-hexane) 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                  4.30635300    1.65426000   -0.70126800
 H                  4.96429200    2.26450200   -1.33697500
 H                  3.30432200    1.72035900   -1.14707800
 C                  4.77290600    0.19029800   -0.75004600
 H                  4.10385100   -0.42259700   -0.12725000
 H                  4.66001800   -0.18425700   -1.77768600
 C                  6.22335100   -0.03257900   -0.30206500
 H                  6.34756100    0.28332200    0.74293000
 H                  6.88905900    0.61119400   -0.89710500
 C                  6.67864400   -1.49139000   -0.43553600
 H                  6.56112500   -1.81377000   -1.48005700
 H                  6.01260300   -2.13369600    0.15855000
 C                  8.12800200   -1.71011000    0.00700500
 H                  8.26850600   -1.42712900    1.05812900
 H                  8.82056400   -1.10520200   -0.59220700
 H                  8.42765400   -2.75989700   -0.09717400
 C                  4.26433400    2.25193400    0.70936300
 H                  3.62672900    1.65261400    1.37246800
 H                  5.26111700    2.29885900    1.16216400
 H                  3.86304900    3.27239900    0.69494500

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

