%nproc=20
%Mem=20000MB
%Chk=IE19_TS1-2a_S1S13_CF3_enan
#p SCRF=(PCM,Solvent=chlorobenzene) BP86/genecp opt=(modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 Au                -2.26370100    7.40598100    7.74841800
 C                 -5.67390300    7.63779000    8.77730100
 C                 -6.60805800    7.68509300    9.83462700
 C                 -7.95002600    7.33148500    9.65165800
 C                 -8.40273400    6.93448300    8.38478900
 C                 -7.49428800    6.89654000    7.32371600
 C                 -6.12989000    7.23466500    7.48592400
 C                 -5.28344800    7.19967800    6.26029600
 C                 -4.28694500    6.22239800    6.04865600
 C                 -3.47841500    6.25073000    4.90190600
 C                 -3.60678800    7.29110800    3.94447000
 C                 -4.68476400    8.20116500    4.10402400
 C                 -5.50123500    8.14357000    5.23636400
 C                 -2.74645400    8.53864100    1.94362800
 C                 -1.58710100    8.19112100    0.97962100
 C                 -0.53353000    7.59733900    1.92809200
 C                 -1.38536700    6.75566900    2.91956600
 C                 -2.55175600    9.90435700    2.61262500
 C                 -2.93974200   11.07398400    1.93840300
 C                 -2.76235000   12.33324800    2.53669800
 C                 -2.20151100   12.44494400    3.81698900
 C                 -1.81406400   11.27493500    4.48800400
 C                 -1.98481300   10.01636700    3.89420100
 C                 -3.25833000   13.56855100    1.81924000
 C                 -1.16744000   11.38567400    5.84573300
 C                 -1.43393800    5.27303400    2.55291000
 C                 -0.31095200    4.46412700    2.81080100
 C                 -0.33854000    3.09353000    2.51682200
 C                 -1.48030900    2.50734700    1.94759900
 C                 -2.59068000    3.31814900    1.67516600
 C                 -2.57288000    4.69038400    1.97784900
 C                  0.84233800    2.23155300    2.89534700
 C                 -3.85980000    2.71078500    1.12114000
 C                 -3.44506100    7.65411500   10.89153900
 C                 -4.09351700   10.15123700    8.97855100
 P                 -3.95456000    8.25230400    9.12699600
 N                 -2.70494400    7.41171700    2.88983100
 F                 -3.07893900   13.47238200    0.47109000
 F                 -2.62258100   14.69586600    2.24344900
 F                 -4.59508900   13.75590200    2.03017000
 F                 -1.19831400   10.18907700    6.51860800
 F                 -1.78935100   12.30780100    6.63500000
 F                  0.14183400   11.75289600    5.75918300
 F                  0.70559100    1.75671900    4.17871600
 F                  2.01367700    2.92548000    2.85964400
 F                  0.96988600    1.14731200    2.08679700
 F                 -4.76415200    2.47624900    2.11870100
 F                 -4.46453000    3.54364500    0.22651600
 F                 -3.63169800    1.52390500    0.49515400
 H                 -3.71364200    8.53960500    1.40705200
 H                 -1.22792500    9.07092700    0.42275600
 H                 -1.93198100    7.43159800    0.25587000
 H                 -0.01445900    8.40177600    2.47878900
 H                  0.22543800    6.98785300    1.41312200
 H                 -0.96132300    6.83902100    3.94388900
 H                 -6.29878100    8.01002400   10.82704400
 H                 -9.44902300    6.65391700    8.23352900
 H                 -7.83354800    6.58725000    6.32991600
 H                 -4.17513400    5.39665600    6.76174400
 H                 -2.74931600    5.45306200    4.75659200
 H                 -6.30882100    8.87562200    5.34422700
 H                 -4.86801300    8.98290300    3.36334900
 H                 -3.38601500   11.00767600    0.94048400
 H                 -1.70630500    9.11753000    4.44944200
 H                 -2.07483900   13.42485600    4.28389600
 H                 -1.49932600    1.44051400    1.71358500
 H                 -3.44963200    5.31279700    1.77678600
 H                  0.59887100    4.89899400    3.23804800
 C                 -2.74536600   10.77326100    9.40199600
 H                 -2.56714100   10.67301300   10.48564800
 H                 -1.89542100   10.32969700    8.85679400
 H                 -2.76235000   11.85212100    9.16432900
 C                 -5.24944500   10.74426500    9.81188500
 H                 -6.22490600   10.31574800    9.52593300
 H                 -5.11176200   10.61261300   10.89600800
 H                 -5.29341000   11.83138400    9.61336700
 C                 -4.36775700   10.43770500    7.48319100
 H                 -3.62920800    9.96208900    6.81772200
 H                 -5.37115700   10.08951200    7.18912300
 H                 -4.32231100   11.52904800    7.31653600
 C                 -1.89703200    7.73344300   10.98971200
 H                 -1.40441000    7.02415600   10.30157100
 H                 -1.50621400    8.74175600   10.77840900
 H                 -1.60043800    7.46535400   12.02102300
 C                 -4.02080800    8.46435400   12.07532600
 H                 -3.70349600    7.97123100   13.01271300
 H                 -3.62550200    9.49336400   12.09804300
 H                 -5.11984400    8.51734000   12.10223900
 C                 -3.85928300    6.16643400   10.98460600
 H                 -3.40063800    5.72702200   11.88958900
 H                 -4.95026500    6.02981300   11.05736800
 H                 -3.49539200    5.59504400   10.10978100
 C                 -8.91996100    7.45544100   10.80232500
 F                 -8.29698200    7.32924000   12.01014700
 F                 -9.53953000    8.67349700   10.79911600
 F                 -9.89907700    6.51022300   10.73933700
 C                 -0.46557214    6.55867219    6.93138500
 C                  0.38138549    7.21563056    7.64027836
 Br                 1.11139037    8.56607326    8.59629288
 C                  2.02211858    5.28034502    8.10633668
 H                  1.16249533    4.70730816    8.47084528
 H                  2.74202685    5.61588078    8.86058246
 C                  2.22380867    5.52314279    6.78110568
 C                  3.43276309    6.27731763    6.29196764
 H                  3.90852668    5.75364908    5.44319331
 H                  3.13526563    7.27071774    5.91098226
 H                  4.18170769    6.42194758    7.08762526
 C                 -0.26856863    5.27167160    6.17152707
 H                 -0.92049825    5.25185829    5.28533626
 H                 -0.61131868    4.44749530    6.82633351
 C                  1.21194677    5.08977576    5.74254481
 H                  1.38915253    5.64980903    4.81172302
 H                  1.36559586    4.02056092    5.49720778

98 103 F
98 100 F

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


--link1--
%nproc=20
%Mem=20000MB
%Chk=IE19_TS1-2a_S1S13_CF3_enan
#p geom=checkpoint guess=read SCRF=(PCM,Solvent=chlorobenzene) BP86/genecp opt=(ts,noeigentest,calcfc,modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1 

98 103 A
98 100 A

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





