%nproc=20
%Mem=40000MB
%Chk=AC01-Br-TS4-10-ipr
#p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt=(modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 C                  3.29113500    0.49042800   -1.05424200
 C                  2.34775700   -0.19258000   -0.27330000
 C                  2.62832500   -1.48622700    0.17728100
 C                  4.73975600   -1.42433400   -1.03076100
 H                  1.94003100   -2.01036900    0.83252700
 H                  5.66552100   -1.91181400   -1.32252400
 C                  1.15109500    0.68626600   -0.06464300
 C                 -0.09877400    0.15520000    0.12833500
 C                  2.82885500    1.90057900   -1.31013000
 H                  2.53607900    2.06527300   -2.35817600
 H                  3.59628300    2.64564400   -1.07830300
 C                  1.61513900    2.04012400   -0.40817400
 C                  0.41264200    3.47724900    1.32611700
 H                  1.09366000    4.00826300    2.00288800
 H                 -0.48587900    4.09061700    1.21469400
 H                  0.14312500    2.53113900    1.79463900
 C                  1.94545000    4.53960100   -0.39585500
 H                  1.33200100    5.43251100   -0.23936800
 H                  2.83232400    4.63132400    0.24310900
 H                  2.27316200    4.53531700   -1.43852500
 P                 -1.29120700   -4.08597500    0.38603200
 C                 -2.71781900   -4.43152400    1.48900100
 H                 -2.93516900   -5.50460300    1.50189500
 H                 -2.48379000   -4.09574300    2.50320800
 H                 -3.59574900   -3.88560600    1.13237100
 C                  0.04868800   -5.17778100    1.00764700
 H                 -0.29188900   -6.21788900    1.04177200
 H                  0.91688100   -5.09941200    0.34699000
 H                  0.34223600   -4.85773600    2.01160100
 C                 -1.76658500   -4.81155100   -1.23253500
 H                 -2.62446200   -4.26701500   -1.63699900
 H                 -0.93060200   -4.71872600   -1.93153600
 H                 -2.02762000   -5.86826100   -1.11467000
 Au                -0.66080100   -1.83631400    0.26783900
 C                  3.82420200   -2.09624000   -0.21168000
 H                  4.04934100   -3.09954000    0.13929000
 C                  4.47933700   -0.11511800   -1.44912700
 H                  5.19865500    0.42473800   -2.05913200
 Br                -1.69024700    1.30265400    0.07760100
 C                  1.13663200    3.29502200   -0.01026600
 H                  0.21265500    3.34248000   -0.96101800
 O                 -0.73880000    3.75442300   -1.84228700
 H                 -1.34753600    4.33115600   -1.28700200
 C                 -0.25437300    4.51163800   -2.97213900
 O                 -2.15276600    5.32325100   -0.25801000
 H                  0.19920000    5.45592600   -2.65610900
 H                 -2.31287400    6.19723600   -0.65019300
 C                 -3.39333300    4.81270400    0.26432500
 H                 -3.15309800    3.86858000    0.75581400
 C                 -4.41804106    4.56074879   -0.85732199
 H                 -5.29477768    4.10735137   -0.44420739
 H                 -4.68017814    5.49098736   -1.31649556
 H                 -3.99113952    3.90884792   -1.59058887
 C                 -3.98344915    5.78562835    1.30200565
 H                 -4.86385087    5.35656960    1.73293651
 H                 -3.26210687    5.96740715    2.07111018
 H                 -4.23440532    6.70890094    0.82295585
 C                 -1.43014298    4.78480260   -3.92845802
 H                 -2.14958047    5.40839874   -3.44015734
 H                 -1.06851519    5.27767255   -4.80664054
 H                 -1.88926403    3.85813256   -4.20303130
 C                  0.79577066    3.64041628   -3.68612150
 H                  1.16924314    4.16196275   -4.54251369
 H                  1.60283991    3.43276977   -3.01498652
 H                  0.34487386    2.72118716   -3.99694283

40 41 F
41 42 F

C H P O 0
6-31G*
****
Br 0
LANL2DZ
D 1 1.0
0.428 1.0
****
Au 0
SDD 
****

Br 0
LANL2DZ
Au 0
SDD

--link1--
%nproc=20
%Mem=40000MB
%Chk=AC01-Br-TS4-10-ipr
#p geom=checkpoint guess=read SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt=(ts,noeigentest,calcfc,modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1

40 41 A
41 42 A

C H P O 0
6-31G*
****
Br 0
LANL2DZ
D 1 1.0
0.428 1.0
****
Au 0
SDD 
****

Br 0
LANL2DZ
Au 0
SDD






