%nproc=20
%Mem=20000MB
%Chk=IE19_TS1-2a_S1S13_CF3_enan_less
#p SCRF=(PCM,Solvent=chlorobenzene) BP86/genecp opt EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 Au                -2.28428800    7.35675200    7.78052300
 C                 -5.75059300    7.60422400    8.75211200
 C                 -6.71044900    7.68046300    9.78469400
 C                 -8.05393100    7.35248600    9.56838600
 C                 -8.48093500    6.95141200    8.29345500
 C                 -7.54667900    6.88671200    7.25659000
 C                 -6.18130700    7.20166800    7.45324600
 C                 -5.30151900    7.16052200    6.25317200
 C                 -4.29105700    6.19113200    6.07274100
 C                 -3.45475200    6.22049200    4.94461500
 C                 -3.57519000    7.25173300    3.97431400
 C                 -4.65087600    8.16713100    4.11533400
 C                 -5.49278500    8.10811900    5.22795100
 C                 -2.68155600    8.49547900    1.98798600
 C                 -1.56010400    8.10514300    0.99593000
 C                 -0.51851800    7.44286800    1.91187300
 C                 -1.38889900    6.64053500    2.91961600
 C                 -2.41534700    9.84043400    2.67381100
 C                 -2.73699900   11.03603800    2.01081700
 C                 -2.49355800   12.27823800    2.62186200
 C                 -1.93308200   12.34641500    3.90453600
 C                 -1.61233600   11.15031100    4.56581700
 C                 -1.84742100    9.90850200    3.95905500
 C                 -2.91726500   13.54334500    1.91030600
 C                 -0.98027400   11.22573200    5.93336200
 C                 -1.52244100    5.16217200    2.55900700
 C                 -0.43283900    4.30570600    2.78869600
 C                 -0.53247800    2.93277900    2.51951600
 C                 -1.71655200    2.39238000    1.99809900
 C                 -2.79662200    3.25271500    1.74759100
 C                 -2.70583100    4.62636700    2.02671400
 C                  0.66999400    2.06523900    2.80551400
 C                 -4.11113800    2.69400700    1.25214200
 C                 -3.57049800    7.53779400   10.89930800
 C                 -4.09919600   10.07421500    9.00160900
 P                 -4.02260400    8.16946700    9.13020300
 N                 -2.67389300    7.35775800    2.92026000
 F                 -2.68529300   13.46521900    0.56875000
 F                 -2.26283000   14.64059400    2.38145800
 F                 -4.25489800   13.77080000    2.06924000
 F                 -0.97067400   10.00513800    6.55986500
 F                 -1.64470900   12.09267000    6.75170700
 F                  0.31353100   11.64868600    5.87415200
 F                  1.12048900    2.26227400    4.08768900
 F                  1.71201300    2.37003900    1.97938500
 F                  0.40548000    0.74075900    2.66664500
 F                 -4.98227700    2.50020800    2.28765600
 F                 -4.72007300    3.54481200    0.37727600
 F                 -3.95669700    1.49504500    0.62576000
 H                 -3.65603100    8.54902900    1.46766000
 H                 -1.16855800    8.97436200    0.44433300
 H                 -1.95852800    7.37568300    0.26868800
 H                  0.06071400    8.21088700    2.45457600
 H                  0.19043800    6.79583500    1.37207200
 H                 -0.93610100    6.69968900    3.93252200
 H                 -6.42116600    8.00774000   10.78242900
 H                 -9.52827700    6.68961100    8.11748500
 H                 -7.86591200    6.57650200    6.25645100
 H                 -4.19446800    5.36464200    6.78718100
 H                 -2.72377800    5.42020600    4.81529300
 H                 -6.30247000    8.84069000    5.31875600
 H                 -4.81824600    8.94887800    3.37119400
 H                 -3.18312900   11.00404000    1.01094300
 H                 -1.61579800    8.99081500    4.50528700
 H                 -1.75502200   13.31326700    4.38183000
 H                 -1.79702500    1.32325900    1.79110700
 H                 -3.55985700    5.28530200    1.84470500
 H                  0.50543600    4.70787900    3.18220400
 C                 -2.74354900   10.64577500    9.46756900
 H                 -2.58060300   10.49866900   10.54819200
 H                 -1.89894900   10.20114100    8.91401600
 H                 -2.72947800   11.73346700    9.27243300
 C                 -5.25996200   10.69681700    9.80550100
 H                 -6.23938400   10.30231300    9.48591700
 H                 -5.16047600   10.55080500   10.89202500
 H                 -5.26366400   11.78669500    9.61753700
 C                 -4.31300600   10.38632400    7.50168400
 H                 -3.54489200    9.92119700    6.86136000
 H                 -5.30273000   10.04315100    7.15857000
 H                 -4.25941600   11.48014500    7.35479600
 C                 -2.02357900    7.54842900   11.03193700
 H                 -1.54748900    6.82094400   10.35174600
 H                 -1.58172000    8.53798700   10.83440200
 H                 -1.76129600    7.26151500   12.06769700
 C                 -4.13784400    8.36539300   12.07510700
 H                 -3.85293000    7.86167800   13.01729900
 H                 -3.71037600    9.38120700   12.10615700
 H                 -5.23496100    8.45309800   12.08324100
 C                 -4.04939100    6.06826600   10.97872000
 H                 -3.62405600    5.60645900   11.88887400
 H                 -5.14618300    5.97816500   11.03468200
 H                 -3.69872000    5.48295000   10.10800100
 C                 -9.05368300    7.50615400   10.68957400
 F                 -8.46508300    7.40556100   11.91669900
 F                 -9.66889600    8.72557500   10.64149000
 F                -10.03452800    6.56280900   10.62114600
 C                 -0.40171600    6.59316500    7.16003100
 C                  0.37044000    7.35160800    7.85379100
 Br                 0.98808700    8.68157300    8.90830000
 C                  2.47852000    5.77848600    7.86571800
 H                  1.83657500    5.02672400    8.33769800
 H                  3.24067000    6.23918000    8.50255100
 C                  2.37777400    6.09599800    6.54755500
 C                  3.29488200    7.09636200    5.89224300
 H                  3.80364900    6.64239200    5.02017000
 H                  2.71319500    7.95512000    5.50495500
 H                  4.06292400    7.47636500    6.58499900
 C                 -0.08478200    5.35758600    6.36330100
 H                 -0.86153000    5.15350600    5.61034600
 H                 -0.10452100    4.49833000    7.06066300
 C                  1.29718600    5.49551500    5.67170200
 H                  1.18354900    6.13068900    4.77380800
 H                  1.60086000    4.49249800    5.31489000

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



