%mem=20000MB
%nprocshared=12
#p opt=maxstep=3 freq=noraman b3lyp/genecp scrf=(smd,solvent=water) nosymm
empiricaldispersion=gd3 scf=qc

ch3nhcho-br_6311+Gd

-1 1
 N                 -0.54597900    0.06131100    0.18988600
 H                 -0.59208500    0.11636300   -0.81780600
 C                  0.16482300    0.99112600    0.83051200
 O                  0.30027400    1.05388500    2.06326800
 H                  0.64048600    1.72397100    0.16386700
 C                 -1.26674200   -1.00494100    0.87695100
 H                 -1.73776500   -1.64054200    0.12754300
 H                 -0.58300700   -1.60637500    1.47968800
 H                 -2.03428400   -0.59076000    1.53496000
 Br                -2.96534700   -3.29654800   -1.82465800

-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



