%nproc=8
%Mem=20000MB
%Chk=IE19_TS1-2b_S1S4_CF3_enan_less2
#p SCRF=(PCM,Solvent=chlorobenzene) BP86/genecp opt EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 Au                -0.41020699    6.35991761    6.66534936
 C                 -2.91235799    3.77503161    6.95364436
 C                 -3.79622799    3.02188461    7.75673536
 C                 -4.87189299    2.31459561    7.20530136
 C                 -5.08870699    2.33202361    5.82082536
 C                 -4.21427599    3.05609861    5.00698136
 C                 -3.12268299    3.77730661    5.54299736
 C                 -2.25848599    4.47845861    4.55760536
 C                 -1.50192699    3.73279361    3.63124536
 C                 -0.69657799    4.37605761    2.68127036
 C                 -0.64322799    5.78274261    2.63126636
 C                 -1.42620199    6.53037461    3.53178036
 C                 -2.22568499    5.89099561    4.49004036
 C                  0.80974901    7.67956061    1.92741636
 C                  1.45307501    8.03856261    0.56182136
 C                  0.47116301    7.46858161   -0.50197464
 C                 -0.50857699    6.54819561    0.27293636
 C                  1.81748101    7.57227261    3.05707136
 C                  2.39347601    8.74437361    3.57694036
 C                  3.37893001    8.67031261    4.57593236
 C                  3.79217401    7.43100761    5.08331636
 C                  3.17960301    6.26697161    4.59727136
 C                  2.21858501    6.33043861    3.58000836
 C                  4.00556801    9.94428861    5.08966136
 C                  3.51246601    4.94651761    5.24353336
 C                 -1.91385499    7.09732761    0.51251836
 C                 -2.93200399    6.18156061    0.85525536
 C                 -4.11924999    6.61927561    1.45579236
 C                 -4.34045199    7.98593161    1.69102636
 C                 -3.35619599    8.90424661    1.30297336
 C                 -2.15415899    8.46904461    0.71681536
 C                 -5.12927499    5.62760461    1.98231836
 C                 -3.52520599   10.36577761    1.63855636
 C                 -0.23316499    3.23724461    8.17197936
 C                 -2.23406800    5.45728500    9.38969200
 P                 -1.49492499    4.61916761    7.81117436
 N                  0.15693601    6.40083961    1.62120536
 F                  4.59253201    9.76228961    6.31658936
 F                  3.07940101   10.93554061    5.22880436
 F                  4.97171901   10.41122061    4.25171136
 F                  2.97181301    4.88021661    6.51149336
 F                  4.85185701    4.76599861    5.38898036
 F                  3.01461301    3.88220761    4.55749236
 F                 -6.38754499    5.89196761    1.53414036
 F                 -5.18108199    5.67666961    3.35267936
 F                 -4.82854899    4.34103661    1.64507236
 F                 -3.00789499   10.64236561    2.88770736
 F                 -2.87229199   11.17463861    0.76163336
 F                 -4.82956099   10.74431861    1.67094136
 H                  0.07837301    8.47824061    2.19783036
 H                  2.43335701    7.53767561    0.49039236
 H                  1.61796501    9.12415561    0.46868836
 H                  1.01452401    6.88738361   -1.26298864
 H                 -0.07468799    8.26288261   -1.03652564
 H                 -0.58391299    5.54305861   -0.17560164
 H                 -3.65691999    2.97823661    8.83650336
 H                 -5.93456699    1.79171661    5.38703236
 H                 -4.38192799    3.09936161    3.92676436
 H                 -1.53954299    2.63913861    3.66693936
 H                 -0.09804799    3.79631761    1.97148136
 H                 -2.90248299    6.48218561    5.11882736
 H                 -1.46895499    7.61552861    3.43629536
 H                  2.07010801    9.72287861    3.20670436
 H                  1.78161501    5.40873261    3.19717836
 H                  4.55725201    7.37288961    5.86139536
 H                 -5.26057899    8.32761761    2.17250536
 H                 -1.40316599    9.21429861    0.43920636
 H                 -2.76044099    5.10946461    0.72538536
 C                 -1.22912600    6.54038600    9.86464800
 H                 -0.22339000    6.13252400   10.05800300
 H                 -1.13774800    7.36145400    9.13275300
 H                 -1.60400500    6.97446200   10.80972800
 C                 -2.50368700    4.52008200   10.58757200
 H                 -3.20726100    3.70016000   10.37489100
 H                 -1.57414600    4.08312600   10.98761100
 H                 -2.95699100    5.12423300   11.39505400
 C                 -3.52743300    6.17512600    8.93695200
 H                 -3.34601000    6.78341000    8.03024900
 H                 -4.35277700    5.47793600    8.72316500
 H                 -3.85634200    6.85640000    9.74388800
 C                  0.85557201    3.81731061    9.10087936
 H                  1.29977601    4.73952861    8.68758936
 H                  0.46761701    4.03139261   10.11047336
 H                  1.66706901    3.07458161    9.20774536
 C                 -0.87223399    1.97740161    8.79126936
 H                 -0.07760799    1.22147861    8.93261736
 H                 -1.32811499    2.16574361    9.77501936
 H                 -1.63492299    1.53747461    8.12691336
 C                  0.38492901    2.86910561    6.80302736
 H                  1.15308201    2.08869861    6.96045136
 H                 -0.37228099    2.46353361    6.11003036
 H                  0.87873801    3.73089061    6.32322336
 C                 -5.74668199    1.48844861    8.11830036
 F                 -5.18201399    0.27123061    8.37430736
 F                 -6.97438499    1.25867261    7.57880936
 F                 -5.93054299    2.09999461    9.32558036
 C                  1.03628201    7.94554061    6.94586636
 C                  0.32473269    8.65655510    6.18595656
 C                  2.10479501    7.90440361    7.98114636
 H                  3.00274101    8.35271461    7.52271636
 H                  2.35216401    6.86417961    8.24702136
 C                  1.68741701    8.71115861    9.24370336
 H                  2.56991201    8.75145561    9.90851236
 H                  0.90827701    8.14879461    9.78493236
 Br                -0.66948455    9.68267506    5.09046879
 C                  1.99312601   11.01707561    8.31841936
 H                  1.63600001   12.01711461    8.04806936
 H                  3.03792401   10.79142861    8.08104536
 C                  1.18622001   10.11180761    8.91296836
 C                 -0.26346999   10.38833161    9.23201036
 H                 -0.55586099   11.42398061    8.98823236
 H                 -0.91913899    9.69956961    8.66146436
 H                 -0.47617799   10.20737561   10.30312436

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



