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

single point

1 1
 C                  2.34071900    1.32634000   -2.70863800
 C                  2.12247400   -0.04477100   -2.91252300
 C                  3.08966700   -0.98383500   -2.52978800
 C                  4.50608300    0.84195900   -1.78436400
 H                  2.91971000   -2.04727500   -2.67056400
 H                  5.43967400    1.17970300   -1.34424200
 C                  0.82297100   -0.25359500   -3.56256200
 C                  1.16465100    2.15858900   -3.15602000
 H                  1.42803400    2.87315900   -3.94153700
 H                  0.75416100    2.74257200   -2.32312500
 C                  0.12989100    1.09722800   -3.70404300
 H                 -0.06984200    1.30398000   -4.76152700
 C                 -1.16814700    1.24841600   -2.96370500
 C                 -1.47618000    0.48027700   -1.84622800
 H                 -0.96056000   -0.46926100   -1.71201700
 H                 -0.87051500    1.16742700   -0.87455200
 H                 -2.49773500    0.52257200   -1.46958300
 C                  4.27867100   -0.53067900   -1.96268100
 H                  5.03509700   -1.24596600   -1.65432000
 C                  3.53742200    1.77753800   -2.15517300
 H                  3.71283800    2.83939400   -2.00881900
 C                  0.34964400   -1.42243000   -4.01203100
 H                  0.87958700   -2.36325400   -3.93087300
 Br                -1.34305300   -1.59368600   -4.88738100
 C                 -2.05794000    2.35561000   -3.40948600
 H                 -2.52441600    2.04287400   -4.35597700
 H                 -2.84741400    2.57776400   -2.68909500
 H                 -1.48625500    3.26363100   -3.63371000
 C                  2.87842800    1.12016700    1.24054200
 C                  1.62228100    0.44403500    1.16701400
 C                  1.53000400   -0.95122500    1.42611800
 C                  3.90489900   -1.01005400    1.80785100
 H                  0.56006300   -1.43375700    1.36779900
 H                  4.80105400   -1.57256700    2.05278100
 C                  0.46241100    1.15426700    0.86646500
 C                 -0.57110700    1.70869700    0.43495800
 C                  2.97368400    2.61821700    1.05065500
 H                  2.32293200    2.92475800    0.22353100
 H                  3.99519900    2.87574600    0.76197700
 C                  2.55105200    3.34071900    2.31443300
 H                  1.47395100    3.35708100    2.48245200
 C                  3.34568600    3.90330100    3.23724900
 C                  4.85310000    3.92986700    3.18077100
 H                  5.22227500    4.96123600    3.25643400
 H                  5.27247700    3.38539200    4.03778500
 H                  5.26701500    3.48842900    2.27104700
 C                  2.75624100    4.56894000    4.45828300
 H                  3.12789500    4.09345300    5.37653500
 H                  3.05693100    5.62428300    4.51086700
 H                  1.66264400    4.52299700    4.46733600
 C                  2.67006600   -1.67310100    1.73024100
 H                  2.60914800   -2.74069500    1.91328100
 C                  4.00034500    0.36341400    1.57681700
 H                  4.96620000    0.85390400    1.64968500
 Br                -1.94583600    2.85502500    0.91478900

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

Br 0
LANL2DZ



