%nproc=20 %Mem=40000MB %Chk=IE9_OMe_4+2_TS100_200_less4 #p SCRF=(PCM,Solvent=Dichloromethane) BP86/genecp opt EmpiricalDispersion=GD3 freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint opt freq 1 1 Au -1.17200300 6.55078200 7.37326700 C -2.15353400 3.14547400 7.56131700 C -2.70649600 2.10683100 8.34871400 C -3.47195900 1.07480500 7.79218800 C -3.70288100 1.05560200 6.40995700 C -3.13303800 2.04959000 5.60625700 C -2.34719100 3.09487300 6.14825800 C -1.70820000 3.98888900 5.13682800 C -0.74622300 3.42163200 4.27198300 C -0.17525000 4.16785500 3.23773200 C -0.56621000 5.50680800 3.02392700 C -1.52014900 6.08366900 3.88161800 C -2.09143200 5.32984200 4.92116100 C 0.06743900 7.64189300 1.87339300 C 0.46384600 7.96216900 0.39953900 C 0.03176500 6.71614900 -0.42747600 C -0.66768700 5.77441800 0.57417600 C 1.05027600 8.16927400 2.90543800 C 1.26463200 9.55813700 2.99012400 C 2.12072400 10.09050500 3.96434400 C 2.79124800 9.25353800 4.86951400 C 2.58259400 7.87204700 4.78049400 C 1.73318400 7.33016600 3.80123700 C 2.22159700 11.58269600 4.15183600 C 3.19414200 6.94984800 5.80349100 C -2.18748600 5.91128700 0.68704800 C -2.90253500 4.86990700 1.31342000 C -4.25120900 5.02656200 1.66188700 C -4.93609000 6.20729400 1.34343400 C -4.24176600 7.23176100 0.68229600 C -2.87693700 7.09890700 0.37388500 C -4.93696000 3.96523800 2.48701600 C -5.01356300 8.46267600 0.27458200 C 0.59143100 3.78092800 8.61188300 C -2.03857200 4.82353500 10.12408500 P -1.17610800 4.46513600 8.42664500 N -0.03260500 6.17392900 1.87967900 F 3.47627200 11.98059600 4.48666900 F 1.39250800 11.99150100 5.17750400 F 1.84060000 12.27567800 3.04499300 F 2.37312300 6.83393500 6.91107400 F 4.39566200 7.39949700 6.26241200 F 3.37304900 5.68714900 5.33165100 F -6.25672500 3.84108600 2.17804100 F -4.86976300 4.26604200 3.82327700 F -4.35662500 2.73720800 2.33444300 F -4.20126400 9.47639900 -0.14554200 F -5.88726000 8.19741400 -0.73656600 F -5.76221500 8.95171000 1.31550500 H -0.91438100 8.13087800 2.07896300 H 1.55194400 8.12116700 0.32742600 H -0.02887400 8.88855800 0.06194000 H 0.91690000 6.20642100 -0.83952800 H -0.62329900 6.96749900 -1.27689100 H -0.42012900 4.71581000 0.38535700 H -2.53424800 2.09219800 9.42458600 H -3.88366500 0.29537600 8.44129300 H -4.31153100 0.26644400 5.95628200 H -3.29742800 2.03923600 4.52498100 H -0.45003400 2.37695100 4.41493800 H 0.56670500 3.71788500 2.56956400 H -2.93546400 5.74565900 5.48367400 H -1.87158300 7.10206100 3.70477500 H 0.74582300 10.23123600 2.30212500 H 1.60164900 6.24858100 3.75124900 H 3.42916300 9.68843300 5.64149200 H -5.99098900 6.32802200 1.60409200 H -2.36353800 7.92968700 -0.11784800 H -2.39070400 3.93970100 1.57424500 C -1.43187200 8.63165200 6.75566000 C -2.08292400 9.06182000 5.53402200 C -3.35620900 8.56869400 5.16793000 C -1.41767300 9.98161600 4.69603800 C -3.94331000 8.97572200 3.96255600 H -3.86950400 7.86382100 5.83010900 C -2.01700300 10.38956600 3.49670400 H -0.44240300 10.37172300 4.99161100 C -3.27154600 9.88046600 3.12005400 H -4.91905100 8.57986900 3.66740300 H -1.50104500 11.11279300 2.85641600 H -3.72397300 10.18631100 2.17420400 C -0.83417500 8.86477300 7.84325900 C 0.35444700 11.67391900 8.93307000 H -0.01462200 11.97738800 9.93014900 H 1.19598400 12.34909100 8.68720100 C -0.73104800 11.82677200 7.89734300 H -0.38698400 11.92404200 6.85949800 C -2.07092800 11.85863400 8.11686800 C -2.72373300 11.72825400 9.47476500 H -2.00576100 11.68966900 10.30976400 H -3.41579500 12.57250300 9.65641100 H -3.33875100 10.80746500 9.51344400 C -1.56830500 6.21334700 10.63178200 H -0.47472100 6.29476600 10.73010200 H -1.92074100 7.02434900 9.97245400 H -2.00741200 6.38230500 11.63295100 C -1.75164600 3.80812200 11.25421900 H -2.01335300 2.76806700 11.01151100 H -0.69406000 3.83224600 11.56525500 H -2.35840400 4.09485000 12.13300600 C -3.55474400 4.92343100 9.83213600 H -3.75323500 5.61163100 8.98897400 H -4.01200600 3.94911100 9.59752300 H -4.06064400 5.33181300 10.72657300 C 1.41478800 4.77492900 9.45763600 H 1.36108600 5.79906400 9.04685600 H 1.09059200 4.79518500 10.51146900 H 2.47516000 4.46156400 9.44326300 C 0.61517900 2.36653900 9.22769000 H 1.66041100 2.00516300 9.22896600 H 0.25617500 2.34382200 10.26779200 H 0.01568700 1.65518700 8.63383100 C 1.17736900 3.71182000 7.18265100 H 2.22753400 3.37156800 7.25003100 H 0.62937600 2.99175500 6.55386500 H 1.17388900 4.69254700 6.68010600 C -0.14197600 9.13475200 9.10281900 H 0.36067800 8.20860600 9.43644200 H -0.88728200 9.38856500 9.88162900 C 0.95966800 10.24127400 9.04818800 C -3.04471700 12.04261300 6.97458300 H -3.67792800 12.93447900 7.14662500 H -2.53636400 12.15447200 6.00308800 H -3.73111300 11.17721700 6.89534600 C 1.72979400 10.14970000 10.37823500 H 2.48233400 10.96616300 10.42325500 H 1.02738700 10.29525700 11.23022800 C 1.88564600 9.94171100 7.84619000 H 2.23290900 8.89415400 7.89699800 H 1.29858700 10.05469400 6.91780900 O 2.35675400 8.87066900 10.46615800 O 2.98905400 10.84459300 7.73563200 C 3.02791600 8.68301800 11.71220600 H 2.32691500 8.76655600 12.56981300 H 3.45968600 7.67000900 11.69268500 H 3.84356000 9.42324000 11.85065800 C 4.22662300 10.32500600 8.24522800 H 4.19392200 10.13607500 9.33425600 H 4.49968200 9.37694800 7.74067800 H 4.99262200 11.08602500 8.02657400 C H P F N O 0 6-31G* **** Au 0 SDD **** Au 0 SDD