%mem=3000MB
%nprocshared=4 
#p opt=(maxstep=8,calcfc) freq=noraman b3lyp/genecp scrf=(smd,solvent=water) nosymm
empiricaldispersion=gd3

ch3br-sch2ch3_6311+Gd

-1 1
 C                 -0.54447300    0.15455900   -0.00152700
 H                 -0.14121200   -0.63189700   -0.63106500
 H                 -0.30326200    1.13606700   -0.39735500
 H                 -0.20252700    0.04996200    1.02300400
 Br                -2.52292800   -0.02573200    0.00080300
 S                  2.97246500   -0.04450200   -0.00431100
 C                  4.82758300    0.01062200    0.00546300
 H                  5.25386800   -0.86422200    0.50756900
 H                  5.23555700    0.03305000   -1.01052400
 C                  5.35405995    1.25936186    0.73694833
 H                  6.42395605    1.25674145    0.72226963
 H                  4.99278101    2.13893886    0.24631423
 H                  5.01124152    1.25003582    1.75050078

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-311+g*
****
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
      0.0376                 1.0
D   1   1.00
      0.4340                 1.0
****

BR     0
BR-ECP     3     28
f potential
  4
1    213.6143969            -28.0000000
2     41.0585380           -134.9268852
2      8.7086530            -41.9271913
2      2.6074661             -5.9336420
s-f potential
  4
0     54.1980682              3.0000000
1     32.9053558             27.3430642
2     13.6744890            118.8028847
2      3.0341152             43.4354876
p-f 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-f 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



