%mem=3000MB
%nprocshared=4
#p opt=(calcfc,ts,noeigentest,maxstep=5) freq=noraman b3lyp/genecp
scrf=(smd,solvent=water) nosymm empiricaldispersion=gd3

ch3nch33-br-ts_6311+Gd

0 1
 C                  1.24081579   -0.08257218    0.59286654
 H                  1.51930988   -0.73792986   -0.22725480
 H                  1.21585098    0.99296652    0.44648562
 H                  0.90536943   -0.50019947    1.53772191
 N                 -1.11253314    0.03772682    0.02593602
 C                 -1.28885026   -1.13725850   -0.82842762
 H                 -0.61400258   -1.08357954   -1.68558672
 H                 -1.05806385   -2.04685512   -0.26966153
 H                 -2.32039208   -1.22510719   -1.21203111
 C                 -1.39280277    1.25747134   -0.73207050
 H                 -1.26656629    2.13341880   -0.09326028
 H                 -0.70099099    1.34652124   -1.57258312
 H                 -2.42129477    1.27377748   -1.13349667
 C                 -2.01512179   -0.04627270    1.17523096
 H                 -1.80283047   -0.94687151    1.75554363
 H                 -1.87439150    0.81923710    1.82637752
 H                 -3.07659616   -0.07780348    0.87322974
 Br                 3.44610267   -0.08398722    1.24609525

-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





