%nprocshared=20
%mem=41GB
#p b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024)

single point

1 1
 C                  3.46848800    0.24234400   -0.34487500
 C                  2.07746000    0.12030200   -0.37520800
 C                  1.49567900   -1.11839800   -0.00653000
 C                  2.31776900   -2.19583300    0.37213600
 C                  3.70302300   -2.05180500    0.38812400
 C                  4.28004500   -0.83098800    0.03061300
 H                  3.92312500    1.18896000   -0.62481500
 H                  1.85834300   -3.13923400    0.64942200
 H                  4.32917000   -2.88977400    0.67900000
 H                  5.35945300   -0.71289300    0.04168400
 C                  0.07605800   -1.26965900   -0.01033400
 C                 -1.13648200   -1.35239500   -0.00934200
 C                  1.20911400    1.28883900   -0.78508300
 H                  0.50027000    0.97398000   -1.55832400
 H                  1.83422900    2.07752900   -1.21578300
 C                 -0.46547700    2.99370600    0.20393200
 C                 -0.88763000    3.80520700    1.35010700
 H                 -0.35349400    4.76764700    1.23486600
 H                 -1.95157000    4.06154600    1.28994700
 H                 -0.62255100    3.37703900    2.31788800
 C                 -0.97042200    3.31252200   -1.13737300
 H                 -0.11847100    3.47804700   -1.81366500
 H                 -1.47308000    2.41975500   -1.54229100
 H                 -1.64975000    4.16429400   -1.15810300
 C                  0.43539500    1.86555300    0.41659800
 H                  1.07741600    2.04952200    1.28789800
 H                 -0.28163800    1.09232400    0.78545800
 Br                -2.93439400   -1.49624700   -0.02018200

-C -H -P -O 0
6-311+G(d,p)
****
Br 0
LANL2DZ
D 1 1.0
0.428 1.0
****

Br 0
LANL2DZ



