%nproc=20 %Mem=40000MB %Chk=IE12_TS3b_4b_dias2 #p SCRF=(SMD,Solvent=Dichloromethane) M06/genecp opt=(modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint opt freq 1 1 Au -1.07051095 0.40486188 2.17923090 P 0.68944681 1.22977444 3.51836928 C 1.90321889 -0.04473825 3.99465670 H 2.35082890 -0.49687659 3.10154300 H 2.69579686 0.39384514 4.61611353 H 1.39740639 -0.83247818 4.56764095 C 0.16009475 1.93294242 5.11348331 H 1.03620528 2.25196233 5.69441661 H -0.49364525 2.79655410 4.94122316 H -0.40426729 1.17703201 5.67529464 C 1.70457173 2.54213901 2.76209043 H 2.50737926 2.84410813 3.44834527 H 2.14705086 2.17760161 1.82699631 H 1.07793963 3.41266310 2.53377676 C -2.66664160 -1.35907203 -0.01995427 H -3.56727240 -1.18243479 -0.62617732 C -2.58441535 -0.56613909 1.01955397 C -3.94401077 1.18140577 0.75405965 C -4.87245562 0.22180665 0.66271796 H -2.87683737 -1.14267965 1.91147039 C -5.73261529 0.08466865 -0.57360697 H -6.70692718 0.56257401 -0.39609149 H -5.30223863 0.55689349 -1.46249233 H -5.93268015 -0.96356496 -0.83693016 C -4.94257500 -0.73646710 1.75354627 H -4.44641005 -0.48217825 2.69903643 H -6.02710936 -0.77008375 1.92348248 C -4.54543159 -2.24152982 1.34630112 H -4.79673308 -2.86470724 2.21555329 H -5.16901674 -2.52817734 0.49293969 C -3.12695317 -2.40627707 1.06994244 H -2.49846748 -2.49084172 1.96640213 C -2.52422505 -2.65101373 0.09155936 C -3.22186775 -3.40750376 -1.04318065 H -3.19443718 -4.49024233 -0.86463345 H -4.26534253 -3.09873720 -1.18119856 H -2.68307937 -3.20120098 -1.97814074 C -1.12068683 -3.20370191 0.30637590 H -0.55482824 -3.19664242 -0.63472917 H -0.56797982 -2.60482494 1.04427679 H -1.16696561 -4.24173910 0.67216315 H -3.79709687 1.59372146 1.75748888 C -3.86745344 2.21843928 -0.33928054 H -3.78141946 1.73648625 -1.32151388 H -4.77454895 2.84050757 -0.36870377 C -2.63657091 3.09815345 -0.13750652 H -2.83405079 3.93925924 0.54182106 H -1.83480727 2.51093138 0.35256118 C -1.19000637 4.85848670 -1.28576550 H -0.54709142 5.00315345 -2.16084535 H -1.88191984 5.70976746 -1.20757750 H -0.58991844 4.86125270 -0.36538508 C -1.98677887 3.59406698 -1.40708798 O -2.06519807 2.97742241 -2.45726982 17 19 F 17 18 F C H P O 0 6-31G* **** Au 0 SDD **** Au 0 SDD --link1-- %nproc=20 %Mem=40000MB %Chk=IE12_TS3b_4b_dias2 #p geom=checkpoint guess=read SCRF=(SMD,Solvent=Dichloromethane) M06/genecp opt=(ts,noeigentest,calcfc,modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint opt freq 1 1 17 19 A 17 18 A C H P O 0 6-31G* **** Au 0 SDD **** Au 0 SDD