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

opt freq

1 1
 C                  2.97099765    1.51230604   -0.26944828
 C                  2.18035828    0.48065816    0.27161727
 C                  2.75964451   -0.75629004    0.57118612
 C                  4.88942567    0.05703999   -0.27579652
 H                  2.17115670   -1.54607744    1.02877294
 H                  5.94217643   -0.11484282   -0.48373182
 C                  0.77988115    0.98104948    0.40921525
 C                 -0.29810455    0.17167990    0.26463448
 C                  2.14992031    2.77290166   -0.44678103
 H                  1.88282791    2.91511468   -1.50568354
 H                  2.69479611    3.66651069   -0.12883046
 C                 -0.67038262    2.97581052    2.30075317
 H                 -0.38934342    3.50219076    3.22393131
 H                 -1.70097313    3.27136484    2.06537822
 H                 -0.66734860    1.90141072    2.49827918
 C                  0.53813037    4.84646394    1.10843150
 H                 -0.41796018    5.38210440    1.02957099
 H                  1.02675486    5.21893932    2.02026836
 H                  1.14887570    5.13375749    0.24956290
 P                 -0.54344318   -4.20916250   -0.12951730
 C                 -2.00625471   -4.99512987    0.65744171
 H                 -1.97640686   -6.08158503    0.52310835
 H                 -2.01377431   -4.76036121    1.72566670
 H                 -2.91947202   -4.59737394    0.20574234
 C                  0.89283588   -5.08700193    0.60896053
 H                  0.79927095   -6.16830015    0.46325080
 H                  1.81467174   -4.73439307    0.13733723
 H                  0.94174027   -4.86690834    1.67929735
 C                 -0.59028807   -4.80690264   -1.86685883
 H                 -1.47608733   -4.40355676   -2.36580110
 H                  0.29975481   -4.45500251   -2.39629497
 H                 -0.62242179   -5.90116983   -1.89453805
 Au                -0.42687819   -1.88039065    0.09296574
 C                  4.11502053   -0.96102674    0.29307463
 H                  4.57276211   -1.91730831    0.53336983
 C                  4.31692280    1.30404041   -0.55552281
 H                  4.91986396    2.10383137   -0.97916930
 Br                -2.08371802    1.04802481    0.02916235
 C                  0.28530010    3.35944244    1.20018946
 C                  0.91848479    2.46893484    0.41078611
 H                  0.02661841    2.62409223   -0.55896419
 O                 -0.90046466    3.13200784   -1.41578239
 H                 -1.00527731    4.08703598   -1.11836438
 C                 -0.54035246    3.09839964   -2.81356610
 O                 -0.95531471    5.63217994   -0.56926854
 H                  0.33524632    3.72251356   -3.01627734
 H                 -0.32077018    2.05963356   -3.06433364
 H                 -1.39217864    3.44388424   -3.40597838
 H                 -0.86026065    6.27047138   -1.29510641
 C                 -2.05537847    6.03735870    0.26630818
 H                 -2.07880190    5.33684305    1.10259377
 H                 -1.89291380    7.04939049    0.65080229
 H                 -3.00810298    5.99331148   -0.27341656

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
#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






