%nproc=20
%Mem=40000MB
%Chk=AC01-Br-TS1-3-6endo
#p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt=(modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 C                  2.87609069    0.48876432    0.25635828
 C                  1.77018769   -0.31897568   -0.10673672
 C                  1.94328669   -1.67607368   -0.44545372
 C                  4.34452869   -1.46365968   -0.06037072
 H                  1.08653669   -2.29678968   -0.72569972
 H                  5.34179069   -1.90272868   -0.03540872
 C                  0.42690369    0.27337932   -0.10173372
 C                 -0.00158731    1.51097432   -0.16435772
 C                  2.67796769    1.94632332    0.60425928
 H                  2.23654769    2.03950832    1.61627928
 H                  3.65999769    2.44918632    0.64518328
 C                  1.80853469    2.65426532   -0.41981372
 H                  1.94243769    2.31480632   -1.45773372
 C                  1.26183169    3.91696532   -0.25244172
 C                  1.19205569    4.61657632    1.07069428
 H                  0.16680269    4.99128332    1.25109328
 H                  1.85021669    5.50761632    1.04653328
 H                  1.49751569    3.98751632    1.91963228
 C                  0.66105469    4.64834632   -1.41498772
 H                  1.15595669    5.63154832   -1.53636572
 H                 -0.40876431    4.85956532   -1.22075372
 H                  0.74376369    4.08842432   -2.36000372
 P                 -3.15161831   -2.32563968    0.19412928
 C                 -4.10842731   -2.16467368    1.75797228
 H                 -4.95743431   -2.86968068    1.75498528
 H                 -4.48426631   -1.13283368    1.85076528
 H                 -3.44835331   -2.38319668    2.61295928
 C                 -4.38138531   -2.06289468   -1.14985872
 H                 -5.22188631   -2.76969368   -1.03955372
 H                 -3.89224731   -2.21879568   -2.12499072
 H                 -4.75784031   -1.02827968   -1.10063672
 C                 -2.69474031   -4.10439468    0.08910528
 H                 -2.01679931   -4.35533068    0.92094028
 H                 -2.17405331   -4.29012168   -0.86431572
 H                 -3.59984031   -4.73294768    0.14645028
 Au                -1.32502131   -0.91545668    0.05313728
 C                  3.22934769   -2.24238868   -0.43117172
 H                  3.37899415   -3.24957872   -0.75991808
 C                  4.15861169   -0.10834868    0.28364828
 H                  5.04069597    0.42511900    0.57042267
 Br                -1.54352462    2.56895678   -0.16592136

8 12 F
8 14 F

C H P 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-TS1-3-6endo
#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

8 12 A
8 14 A

C H P 0
6-31G*
****
Br 0
LANL2DZ
D 1 1.0
0.428 1.0
****
Au 0
SDD 
****

Br 0
LANL2DZ
Au 0
SDD






