%nproc=20
%Mem=40000MB
%Chk=AC01-Br-TS3a-12
#p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt=(modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 C                  2.75201700    0.94307800   -1.19312200
 C                  1.75367700    0.36121600   -0.39317200
 C                  1.84524300   -0.98636600   -0.02501300
 C                  3.88043600   -1.17514300   -1.33864100
 H                  1.10686500   -1.43221300    0.63369100
 H                  4.70570400   -1.77986600   -1.70307000
 C                  0.71827600    1.36598800   -0.05644000
 C                 -0.58831700    1.09996700    0.21807200
 C                  2.50521200    2.42245500   -1.38769600
 H                  2.16179400    2.64081000   -2.40544900
 H                  3.39889700    3.02916000   -1.21110900
 C                  1.37118700    2.76691100   -0.39138500
 H                  0.63235700    3.47113800   -0.77337600
 C                  1.73791300    3.04739800    0.99732400
 C                  2.97670000    2.51234300    1.61186300
 H                  2.90270800    2.45994400    2.70077100
 H                  3.30100300    1.55749700    1.19601700
 C                  0.92097300    3.95028300    1.84355900
 H                  0.31176400    3.35806900    2.54243400
 H                  1.59509200    4.54911600    2.46878300
 H                  0.25626800    4.59409800    1.26846400
 P                 -2.56306000   -2.84167100    0.05635200
 C                 -4.01801100   -3.04704800    1.15661400
 H                 -4.43393800   -4.05465200    1.05320800
 H                 -3.71634800   -2.88256000    2.19493100
 H                 -4.78113400   -2.30994100    0.89119500
 C                 -1.43104200   -4.21627500    0.50424500
 H                 -1.94378000   -5.17937700    0.41462700
 H                 -0.56458600   -4.20122500   -0.16303000
 H                 -1.08429300   -4.08270600    1.53284000
 C                 -3.17692900   -3.27104600   -1.61953500
 H                 -3.91720500   -2.53107000   -1.93611500
 H                 -2.34259000   -3.25796200   -2.32657300
 H                 -3.63438800   -4.26566300   -1.61330100
 Au                -1.53159400   -0.74467200    0.16681200
 C                  2.90875200   -1.75029600   -0.51060500
 H                  2.98880900   -2.79632200   -0.22943400
 C                  3.81075200    0.18097800   -1.67681800
 H                  4.57931300    0.63552000   -2.29570100
 Br                -1.80789400    2.58633400    0.53235800
 H                  3.90787014    3.37426394    1.32899474
 O                  4.88281432    4.27670353    1.03282893
 H                  5.29277087    4.53587302    1.91736252
 C                  5.89605165    3.68882613    0.18670414
 O                  5.89381387    4.83117271    3.40190326
 H                  6.39104083    2.85172930    0.68916216
 H                  5.39586713    3.33722092   -0.71684077
 H                  6.63010853    4.45535385   -0.07486087
 H                  6.64104433    5.45112886    3.37361337
 C                  4.92650094    5.31710003    4.34954955
 H                  4.08815045    4.61822262    4.32322194
 H                  5.34906842    5.33052273    5.35954685
 H                  4.56978659    6.31958401    4.08563546

15 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-TS3a-12
#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

15 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






