%nprocshared=20
%mem=41GB
%chk=Cl-TS3a2-8_2.chk
#p opt=(maxstep=17,modredundant) B3LYP genecp SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3  nosymm scf(xqc,maxcyc=512)

opt freq

1 1
 C                  0.13789645    2.04559457    2.13363463
 C                  0.00625589    0.76306256    1.57486601
 C                 -0.24215984   -0.33111171    2.41639024
 C                 -0.20999908    1.15353764    4.34117885
 H                 -0.36157978   -1.32744520    2.00153546
 H                 -0.29851147    1.29677314    5.41434473
 C                  0.14090301    0.82817935    0.10280683
 C                  0.16267430   -0.21933381   -0.74769018
 C                  0.41303875    3.08723590    1.08093939
 H                  1.43266754    3.48124667    1.15666651
 H                 -0.25812439    3.94975294    1.15609424
 C                  0.26499188    2.31497034   -0.28343339
 H                  1.14809147    2.47212202   -0.90757014
 C                 -0.93950399    2.84798004   -1.00650289
 C                 -0.80522529    3.83889153   -1.97222002
 H                  0.16196632    3.95392910   -2.46178334
 H                 -1.67487929    4.08100672   -2.58450531
 H                 -0.80989905    4.83572067   -1.12718139
 C                 -2.28193081    2.41032264   -0.53537595
 H                 -2.32291085    2.36100783    0.55857290
 H                 -3.08780060    3.03749521   -0.92119173
 H                 -2.43048149    1.38241328   -0.89391716
 P                  0.04072999   -4.57430895   -0.09901166
 C                  0.61977329   -5.58304635   -1.52079517
 H                  0.56915118   -6.64913393   -1.27621897
 H                 -0.00984900   -5.37882871   -2.39152986
 H                  1.65171972   -5.31355511   -1.76293507
 C                 -1.63044922   -5.23551953    0.28167620
 H                 -1.58289390   -6.31658719    0.44902870
 H                 -2.01880112   -4.74579966    1.17931908
 H                 -2.30586023   -5.02519316   -0.55243341
 C                  1.07642410   -5.12878281    1.31303756
 H                  2.11794727   -4.84650953    1.13526281
 H                  0.73202199   -4.63936947    2.22873094
 H                  1.00785528   -6.21492414    1.43274605
 Au                 0.09910220   -2.25948192   -0.45054149
 C                 -0.34534886   -0.12903205    3.79255051
 H                 -0.54067626   -0.97616232    4.44445945
 C                  0.03060165    2.24906758    3.50810591
 H                  0.13210625    3.24768422    3.92521814
 O                 -0.79672075    5.94413447   -0.33732525
 H                  0.13902894    6.31517564   -0.40315722
 C                 -1.74012628    6.93119629   -0.81047626
 H                 -1.48450887    7.26738304   -1.82035133
 H                 -2.72407717    6.45998741   -0.81312752
 H                 -1.74186279    7.78056010   -0.12243657
 O                  1.66593229    6.83303786   -0.63272349
 H                  1.84528801    7.65733874   -0.15120621
 C                  2.67852502    5.86959043   -0.29172761
 H                  2.42079950    4.94885122   -0.81876763
 H                  3.66348952    6.20997651   -0.62761482
 H                  2.70393357    5.67379094    0.78664471
 Cl                 0.26558165    0.21416495   -2.45036129

15 18 F
18 41 F

C H P O Cl 0
6-31G*
****
Au 0
SDD 
****

Au 0
SDD


--link1--
%nproc=20
%Mem=41GB
%Chk=Cl-TS3a2-8_2.chk
#p opt=(ts,noeigentest,calcfc,modredundant,maxstep=9) freq=noraman geom=checkpoint guess=read SCRF=(PCM,Solvent=Dichloromethane) B3LYP genecp EmpiricalDispersion=GD3 nosymm scf(xqc,maxcyc=512) gfinput gfprint

opt freq

1 1

15 18 A
18 41 A

C H P O Cl 0
6-31G*
****
Au 0
SDD 
****

Au 0
SDD









