%nprocshared=28
%mem=120GB
#p opt=(calcfc,ts,modredundant,noeigentest,maxstep=5) freq=noraman
b3lyp/genecp scrf=(smd,solvent=water) nosymm empiricaldispersion=gd3

test of the TS Br-Ptcomplex

0 1
 C                 -2.42121000    1.45173300   -0.30390100
 H                 -2.65866000    2.38134400    0.18172100
 H                 -1.77089900    1.44151900   -1.16154600
 H                 -2.69555300    0.52768600    0.17216100
 Br                -4.41851400    1.49497100   -1.62755800
 P                 -0.23161500   -0.88680300    1.10501500
 P                 -0.05947600    3.71820000    0.91421600
 C                  1.28311100   -1.69533900    1.74751300
 C                 -1.56237500   -1.62109600    2.13171100
 C                 -0.48325800   -1.69771700   -0.52074800
 C                  1.52036200    4.46048600    1.47452700
 C                 -0.27907400    4.41640900   -0.76734900
 C                 -1.31611600    4.62677200    1.89349700
 H                  1.47006200   -1.36299400    2.77059600
 H                  1.17089100   -2.78289100    1.73683400
 H                  2.13840200   -1.41553100    1.12928400
 H                 -1.52394500   -2.71300900    2.08893900
 H                 -1.44780600   -1.29732500    3.16804600
 H                 -2.53467900   -1.28204600    1.76793500
 H                 -0.50196300   -2.78539700   -0.41114900
 H                 -1.42953700   -1.36438100   -0.95158300
 H                  0.32427100   -1.41808200   -1.20040400
 H                  2.34306900    4.06901900    0.87299400
 H                  1.48852200    5.54904500    1.37690100
 H                  1.69806900    4.19816100    2.51937100
 H                 -1.25410600    4.12063200   -1.15966800
 H                 -0.21745900    5.50777500   -0.74401000
 H                  0.49482600    4.02663700   -1.43153900
 H                 -1.21502400    4.37013600    2.94980600
 H                 -1.19404000    5.70642900    1.77125800
 H                 -2.31561700    4.33937000    1.56055700
 Pt                -0.18756800    1.41739500    1.01891700

B 1 5 B

-H -C -N -O -P -B -S -Al -Cl -F -He -Si -As -Se 0
6-311+g*
****
-Pt  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 -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd



