%nproc=20 %Mem=40000MB %Chk=IE9_RAC_EnyneF_TS3_1_S1S8_M06 #p SCRF=(PCM,Solvent=Dichloromethane) M06/genecp opt=(ts, noeigentest, calcfc) EmpiricalDispersion=GD3 freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint opt freq 1 1 C -0.63776800 1.17037000 -0.67822900 C 0.47964400 1.19979300 -0.02951300 C -3.05721900 2.38759800 -1.18648700 H -3.71995800 3.12032600 -1.68503000 H -3.61360400 1.97733500 -0.32222200 C -1.80293800 3.09721100 -0.71943400 H -1.16197000 3.49210700 -1.52391100 C -1.65520700 3.66729900 0.52365600 C -0.69707700 4.77628500 0.82850200 H -0.20547900 4.65767400 1.80862800 H -1.26732200 5.72792900 0.87285000 H 0.07485700 4.88043000 0.04825000 C 1.03318800 1.99174200 1.06533800 C 2.22931600 2.73312200 0.92140900 C 0.34656700 2.00157200 2.30438200 C 2.69537100 3.51865000 1.98204700 H 2.76391700 2.70372100 -0.03395300 C 0.83634500 2.77021400 3.37107500 H -0.56459600 1.40594800 2.41496600 C 2.00123400 3.53971900 3.20819700 H 3.60466000 4.11593700 1.85722200 H 0.30027000 2.77753300 4.32590100 H 2.37610900 4.14841800 4.03769000 P 3.19032700 -2.01025500 -1.43615200 C 2.41145200 -3.30558100 -2.48435200 H 3.16462300 -4.05918800 -2.77189200 H 1.99085100 -2.83748800 -3.38907800 H 1.59840200 -3.79026800 -1.92013600 C 4.60186000 -1.36609000 -2.42365800 H 5.27094400 -2.19715900 -2.70616800 H 5.15980700 -0.62984800 -1.82279100 H 4.21977100 -0.87220300 -3.33150500 C 3.96202100 -2.91586800 -0.03402700 H 3.17632100 -3.40636200 0.56279000 H 4.50520800 -2.20210900 0.60611000 H 4.66335800 -3.67466000 -0.42150300 Au 1.71260900 -0.36733100 -0.76283600 C -1.65272900 0.37644200 -1.42047700 H -1.11758700 -0.29730800 -2.11437900 H -2.17740600 -0.26750500 -0.68723900 C -2.66358800 1.26697900 -2.15955400 H -2.19230400 1.70139000 -3.06064100 H -3.53311600 0.67391600 -2.48825400 H -2.35051900 3.37107400 1.32236000 C H P 0 6-31G* **** Au 0 SDD **** Au 0 SDD