%nproc=20
%Mem=40000MB
%Chk=IE19_TS1-2a_S1S13_CF3_enan_more3
#p SCRF=(PCM,Solvent=chlorobenzene) BP86/genecp opt EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 Au                -2.15593600    8.08065900    7.97309500
 C                 -5.65329200    7.52987200    8.83281300
 C                 -6.72727700    7.52458100    9.74944800
 C                 -7.84509600    6.70105300    9.56073800
 C                 -7.91395600    5.85659300    8.44105800
 C                 -6.87555100    5.88438100    7.50493600
 C                 -5.75123700    6.72561000    7.66300800
 C                 -4.77094600    6.77351600    6.54182700
 C                 -3.89519900    5.70655400    6.25303300
 C                 -3.02976300    5.75498300    5.15296100
 C                 -3.01567100    6.88585300    4.29131300
 C                 -3.93163400    7.93860100    4.55940800
 C                 -4.78155500    7.87566900    5.66474700
 C                 -2.20140500    8.02360400    2.19274900
 C                 -1.29801400    7.46634500    1.05510600
 C                 -0.29952300    6.57239900    1.80535700
 C                 -1.20033200    5.88769300    2.85978500
 C                 -1.77779200    9.41894400    2.65856700
 C                 -1.92622100   10.50363300    1.77346700
 C                 -1.56304900   11.80036200    2.16364300
 C                 -1.06214700   12.04694100    3.45413600
 C                 -0.92789800   10.96781300    4.33733600
 C                 -1.27757800    9.66341800    3.94471800
 C                 -1.77879700   12.95639200    1.21381500
 C                 -0.43709900   11.17962200    5.74434500
 C                 -1.90959100    4.64880100    2.30982000
 C                 -1.19019500    3.44542200    2.19484600
 C                 -1.80113000    2.29891400    1.66399100
 C                 -3.14248800    2.32956100    1.25000000
 C                 -3.85966400    3.52804800    1.37112600
 C                 -3.25054000    4.67963700    1.89525600
 C                 -0.98875400    1.03636900    1.48188200
 C                 -5.32660600    3.57659600    1.01221100
 C                 -3.61679000    7.64954700   11.01966900
 C                 -4.48632500   10.27874000    9.35943300
 P                 -4.09696200    8.40987600    9.30990200
 N                 -2.10750900    6.98413500    3.23827500
 F                 -1.63600300   12.57486200   -0.08651900
 F                 -0.90465800   13.97367900    1.44660400
 F                 -3.03774600   13.47090400    1.34269100
 F                  0.50569200   10.23568600    6.07626100
 F                 -1.44967100   11.04068400    6.66175800
 F                  0.11779900   12.39902400    5.94186500
 F                 -0.01769700    0.91777700    2.43260100
 F                 -0.36147800    1.02352700    0.26859600
 F                 -1.76529500   -0.08108800    1.54198400
 F                 -6.11047400    3.42960200    2.12214700
 F                 -5.66279500    4.77155600    0.44685100
 F                 -5.67458700    2.59267200    0.13809300
 H                 -3.24957800    8.09950500    1.83520200
 H                 -0.81781000    8.26932700    0.47515700
 H                 -1.90858300    6.85936700    0.36438000
 H                  0.45865900    7.18496300    2.32639200
 H                  0.21254500    5.84689600    1.15694000
 H                 -0.59873600    5.57768100    3.73419700
 H                 -6.69378300    8.14774900   10.64323800
 H                 -8.77427300    5.19581600    8.29987700
 H                 -6.93615100    5.25972000    6.60713100
 H                 -3.88641500    4.82496700    6.90407700
 H                 -2.37291200    4.90332200    4.96001100
 H                 -5.48534200    8.69547600    5.83919000
 H                 -3.97790400    8.81699000    3.91140800
 H                 -2.32281900   10.33722100    0.76628800
 H                 -1.17926000    8.83965100    4.65386300
 H                 -0.77865900   13.05679000    3.75771800
 H                 -3.61859400    1.43488100    0.84489900
 H                 -3.83247700    5.60086200    1.99199200
 H                 -0.14713900    3.39687500    2.52493800
 C                 -3.25062000   11.00433600    9.93839800
 H                 -3.12803900   10.81385800   11.01767000
 H                 -2.31808500   10.71506400    9.42144000
 H                 -3.38627000   12.09565300    9.80976600
 C                 -5.75137000   10.65383900   10.15874700
 H                 -6.66247000   10.22672600    9.70718300
 H                 -5.70182300   10.34927100   11.21595400
 H                 -5.85872100   11.75403100   10.13828400
 C                 -4.69721000   10.70131800    7.88570200
 H                 -3.81610900   10.49072900    7.25407600
 H                 -5.57591800   10.19762000    7.44738700
 H                 -4.88448000   11.79041600    7.85381800
 C                 -2.12580500    7.96491700   11.30011300
 H                 -1.46113300    7.52361000   10.53856500
 H                 -1.91194300    9.04459700   11.34301800
 H                 -1.85511500    7.52790200   12.27860000
 C                 -4.44630800    8.13361900   12.22756100
 H                 -4.08024300    7.60507200   13.12771600
 H                 -4.32365300    9.21370800   12.41227200
 H                 -5.51948200    7.90274900   12.14063300
 C                 -3.76362700    6.11781900   10.84810400
 H                 -3.32197600    5.61960200   11.73016600
 H                 -4.81931500    5.80399300   10.77225900
 H                 -3.22761800    5.75721400    9.94979000
 C                 -8.98546600    6.76202800   10.54888900
 F                 -8.54737700    7.07480400   11.80433800
 F                 -9.90118200    7.71419400   10.19916200
 F                 -9.65071200    5.57480100   10.62617700
 C                 -0.28613500    7.68066200    7.34452200
 C                  0.87925300    8.04623700    8.06036200
 Br                 0.84057900    9.44869300    9.40383100
 C                  1.99774700    6.95357000    8.22500400
 H                  1.65774800    5.91635400    8.12036600
 H                  2.62394600    7.14891900    9.10061400
 C                  2.17856100    7.81385300    7.04897000
 C                  3.25102400    8.86902300    6.98378900
 H                  4.13416800    8.43872400    6.47595500
 H                  2.90497900    9.73754800    6.40113400
 H                  3.56087500    9.20703900    7.98503500
 C                  0.10864000    6.87762500    6.13343600
 H                 -0.60299100    7.05608200    5.31302200
 H                 -0.02245900    5.80130000    6.38349600
 C                  1.55747200    7.27324800    5.76437400
 H                  1.54199400    8.06017900    4.99356700
 H                  2.15452600    6.42779900    5.37683600

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

Au 0
SDD
Br 0
LANL2DZ



