%nproc=4 %Mem=4000MB %Chk=M06_ts7_10_a_more #p SCRF=(SMD,Solvent=Dichloromethane) M06/genecp opt freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint pop=full opt freq 1 1 Au -0.24843000 -1.05620100 0.53453600 P 2.08387700 -1.20829000 0.82751000 C 3.05772300 -1.37368400 -0.70294300 H 2.85902400 -0.52037700 -1.36253400 H 4.13024200 -1.40788800 -0.46894300 H 2.77232800 -2.29259200 -1.22874000 C 2.63007800 -2.60217200 1.86565900 H 3.72328800 -2.59300200 1.97105900 H 2.17115600 -2.52362100 2.85862000 H 2.31868400 -3.55054300 1.41185700 C 2.78422700 0.25903400 1.65305600 H 3.87161800 0.15510300 1.76941400 H 2.56805400 1.15781700 1.06250900 H 2.32770400 0.37413000 2.64425000 C -2.32137000 -1.01946600 0.21305100 H -2.63462100 -0.94528700 -0.83229300 C -3.30303900 -0.09115700 1.17233600 C -4.05324700 0.70849000 0.29328500 C -3.32963100 -1.62589100 1.06950200 H -4.21275000 -2.09813100 0.64265400 H -2.99573300 -2.07086300 2.00863400 C -4.02616600 2.18341900 0.42165200 H -3.13294600 2.56665600 0.92284700 H -4.16239000 2.67364300 -0.54925900 H -4.90072800 2.47454000 1.03041800 C -4.92564000 0.17810800 -0.76090900 C -5.95800900 -0.71905200 -0.45053400 C -4.78809800 0.63798800 -2.08024600 C -6.82648700 -1.15213100 -1.44492200 H -6.11364300 -1.03601200 0.57936200 C -5.63419800 0.16942500 -3.07490500 H -3.99050800 1.33788000 -2.32796800 C -6.65787400 -0.72193000 -2.75788500 H -7.64068300 -1.82731200 -1.18987100 H -5.50256100 0.51020400 -4.09986600 H -7.33233800 -1.07450400 -3.53591400 C -2.76519800 0.50765500 2.43438800 C -1.53119600 1.16538200 2.49476400 C -3.52029200 0.46527900 3.61309100 C -1.04995100 1.70718000 3.68044500 C -3.05043200 0.99270700 4.81266700 C -1.80483300 1.60826600 4.84523900 H -0.08709900 2.21426600 3.69082800 H -3.65909400 0.92817600 5.71199000 H -1.43403500 2.02000000 5.78180300 Br -5.27813400 -0.30910700 3.62244000 H -0.94498600 1.25591400 1.57873500 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