%nproc=20
%Mem=40000MB
%Chk=AC01-Br-TS4-11
#p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt=(modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 C                  1.41229349    2.22165462    1.18263155
 C                  0.94110264    0.90276788    1.26489004
 C                  1.72898165   -0.09096319    1.85481227
 C                  3.48159934    1.56159989    2.19968313
 H                  1.35949477   -1.10398489    1.97770322
 H                  4.47405882    1.80767961    2.56563699
 C                 -0.45276089    0.86087153    0.73440478
 C                 -1.10180161   -0.35787118    0.43938611
 C                  0.34988851    3.08769156    0.57362860
 H                  0.06292627    3.94799038    1.19612652
 C                 -0.82651576    2.17299694    0.37684266
 C                 -2.98450487    3.14783010    1.05567465
 H                 -2.50725965    3.96874381    1.60091263
 H                 -3.95208166    3.49699396    0.68137055
 H                 -3.15606467    2.31931838    1.74737402
 C                 -1.92552204    3.88427492   -1.13646662
 H                 -2.90468027    4.18575299   -1.52085962
 H                 -1.47683171    4.75616644   -0.64920897
 H                 -1.29876401    3.60030437   -1.98823041
 P                  0.95713349   -4.06258111   -0.76050471
 C                 -0.01234668   -5.60414594   -0.54301305
 H                  0.57865042   -6.46888457   -0.86154821
 H                 -0.28560068   -5.71745771    0.50980669
 H                 -0.92639549   -5.54663383   -1.14060025
 C                  2.51859373   -4.34006011    0.16226057
 H                  3.00705759   -5.25483756   -0.18821913
 H                  3.18560879   -3.48717008    0.00865848
 H                  2.30109850   -4.42959346    1.23015952
 C                  1.44661839   -4.04550622   -2.52866549
 H                  0.55352255   -3.96113474   -3.15395475
 H                  2.09319494   -3.18401305   -2.71742945
 H                  1.98292017   -4.96611308   -2.78046878
 Au                -0.15757377   -2.11020369   -0.08362943
 C                  3.00518715    0.24931316    2.31124194
 H                  3.62789649   -0.51230863    2.77151777
 C                  2.67972085    2.56278235    1.64094326
 H                  3.03778585    3.58611889    1.57326284
 Br                -3.00454970   -0.42778852    0.41520012
 C                 -2.11156543    2.71228417   -0.15711462
 H                 -2.65320634    1.91460008   -0.67345144
 H                  0.71066634    3.59937366   -0.57707588
 O                  1.08552073    4.13102020   -1.77267768
 H                  1.21539429    5.11712678   -1.60427473
 C                  2.32800442    3.55358009   -2.23199682
 O                  1.43347810    6.67639358   -1.18781067
 H                  3.14211850    3.76310896   -1.53090812
 H                  2.17233391    2.47661814   -2.31025160
 H                  2.56783322    3.96222357   -3.21704158
 H                  1.74062518    7.21218550   -1.93753528
 C                  0.27436804    7.30669590   -0.61419406
 H                 -0.06323680    6.65702673    0.19568694
 H                  0.53310256    8.28731548   -0.20154450
 H                 -0.53163903    7.41680142   -1.34910852

9 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-TS4-11
#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

9 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






