%nprocshared=20
%mem=40GB
#p opt=(calcfc,ts,noeigentest,maxstep=10) freq=noraman b3lyp/genecp
scrf=(smd,solvent=water) nosymm empiricaldispersion=gd3

test of the TS Br-AuPMeCH3-CH3

0 1
 Au                -0.31684200    1.38506300    1.19495200
 P                  1.79701400    1.02031600    0.09803400
 C                  2.22776700    2.33130500   -1.09995500
 H                  2.28117400    3.29367900   -0.58765100
 H                  3.19158400    2.11572100   -1.56800500
 H                  1.45708700    2.38319100   -1.87116700
 C                  3.24450700    0.91123800    1.20785900
 H                  3.10626300    0.08787200    1.91114400
 H                  4.15439000    0.74170300    0.62671500
 H                  3.34348800    1.84080400    1.77160900
 C                  1.84572600   -0.51679300   -0.88837800
 H                  2.82282700   -0.63262000   -1.36397200
 H                  1.65338700   -1.37469400   -0.24147400
 H                  1.07324200   -0.47470100   -1.65850000
 C                 -2.13967300    1.70270200    2.17148800
 H                 -2.84889900    0.89259500    1.97355400
 H                 -1.95566600    1.74474800    3.25204600
 H                 -2.60214400    2.64580800    1.86306900

-H -C -N -O -P -B -S -Al -Cl -F -He -Si -As -Se 0
6-311+g*
****
-Au  0
sdd
****
-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
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -Br -I -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd



-H -C -N -O -P -B -S -Al -Cl -F -He -Si -As -Se 0
6-311+g*
****
-Au  0
sdd
****
-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
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -Br -I -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd



