%nproc=20
%Mem=40000MB
%Chk=AC01-Br-TS3a-10-ipr
#p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt=(modredundant) EmpiricalDispersion=GD3 nosymm scf(maxcyc=100,xqc)

opt freq

1 1
 C                  2.61401600    1.75805700   -0.14344600
 C                  1.93535300    0.59536500    0.26144900
 C                  2.64002600   -0.60849600    0.38471900
 C                  4.66357700    0.51766100   -0.35587100
 H                  2.14009200   -1.50684700    0.73339600
 H                  5.72368100    0.48001700   -0.58995700
 C                  0.50220500    0.90849200    0.50139200
 C                 -0.49696200   -0.00262500    0.46143300
 C                  1.69066100    2.95264200   -0.18255400
 H                  1.42752300    3.21118400   -1.21544300
 H                  2.13605600    3.84175400    0.26868200
 C                 -0.66258500    2.43833600    2.88817500
 H                 -0.35037700    2.91086900    3.82703400
 H                 -1.74492700    2.60807000    2.79890000
 H                 -0.48711300    1.36229200    2.91579700
 C                  0.21026400    4.58061600    1.87527700
 H                 -0.62033600    5.02981800    2.42848200
 H                  1.11908200    4.75541300    2.47208800
 H                  0.33604500    5.08143500    0.91334100
 P                 -0.38468100   -4.36209800   -0.17966400
 C                 -1.33350500   -5.34754800    1.04610300
 H                 -1.24493300   -6.41681400    0.82759400
 H                 -0.94589700   -5.14795400    2.04917000
 H                 -2.38671800   -5.05463400    1.01240500
 C                  1.31263500   -5.06100600   -0.11555600
 H                  1.28789200   -6.14050400   -0.29686000
 H                  1.93292300   -4.57767400   -0.87578100
 H                  1.74893900   -4.86686200    0.86839100
 C                 -1.03702800   -4.90137000   -1.81023900
 H                 -2.08570400   -4.60422900   -1.89959800
 H                 -0.46583700   -4.41775500   -2.60779500
 H                 -0.95572300   -5.98856000   -1.91258700
 Au                -0.44970100   -2.04880800    0.17387700
 C                  4.00076300   -0.63935900    0.07251800
 H                  4.55220500   -1.56991700    0.17540900
 C                  3.96872800    1.72652300   -0.46293700
 H                  4.48100800    2.63144100   -0.77936200
 Br                -2.36537200    0.67795000    0.61447100
 C                  0.03195000    3.10293300    1.75810000
 C                  0.45074800    2.42555100    0.59727200
 H                 -0.52561700    2.86571300   -0.08944600
 O                 -1.32262000    3.46879900   -1.12230300
 H                 -0.84984000    4.33021200   -1.30328900
 C                 -1.38260100    2.69494500   -2.33724800
 O                  0.03411000    5.74265400   -1.34962100
 H                 -1.89549000    1.76412400   -2.09664100
 H                  0.70525400    5.79008500   -2.04964500
 C                 -0.77817500    6.93092300   -1.39175600
 H                 -1.29074700    7.03037300   -2.35499900
 C                 -2.18572702    3.47303328   -3.39609984
 H                 -1.66163029    4.36968738   -3.65345959
 H                 -2.30548161    2.86670824   -4.26955779
 H                 -3.14808509    3.72332378   -3.00097756
 C                  0.02566660    2.38464117   -2.87770512
 H                  0.59078116    1.87230893   -2.12733107
 H                 -0.05430833    1.76699785   -3.74777451
 H                  0.51899822    3.29901616   -3.13352205
 C                 -1.82346766    6.77974496   -0.27099356
 H                 -1.32515924    6.68713489    0.67135038
 H                 -2.45750410    7.64152986   -0.25600778
 H                 -2.41401411    5.90553084   -0.44961205
 C                  0.07756695    8.18296186   -1.12397919
 H                  0.79399144    8.30011776   -1.91005198
 H                 -0.55446600    9.04550995   -1.08596411
 H                  0.58774911    8.07318058   -0.18986879

40 41 F
41 42 F
40 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-10-ipr
#p geom=checkpoint guess=read SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt=(ts,noeigentest,calcfc,modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm scf(maxcyc=100,xqc) gfinput gfprint

opt freq

1 1

40 41 A
41 42 A
40 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






