%nproc=8 %Mem=8000MB %Chk=IE9_D_TS10_30_test_S1S9_less2 #p SCRF=(PCM,Solvent=Dichloromethane) BP86/genecp opt EmpiricalDispersion=GD3 freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint opt freq 1 1 Au -1.69885800 6.82838600 6.43782700 C -4.18622600 4.31124000 6.43669900 C -5.13273200 3.57004000 7.18466500 C -6.34175200 3.13185300 6.63007600 C -6.63541800 3.42825800 5.29170100 C -5.69533700 4.12260800 4.52064200 C -4.46287000 4.56108300 5.05973200 C -3.51882400 5.16073600 4.06873000 C -2.92116500 4.30969900 3.11424300 C -2.10226000 4.82585200 2.10708200 C -1.88571300 6.21771200 2.00032500 C -2.48399600 7.07630400 2.94393000 C -3.29211200 6.54869300 3.96637200 C -0.36567600 7.92009600 0.92030800 C -0.02899500 8.21127600 -0.58116100 C -0.86391200 7.19539600 -1.40543100 C -1.91290600 6.65279900 -0.42367100 C 0.86754700 7.79855900 1.81239500 C 1.01201700 6.78920300 2.77940000 C 2.14063900 6.75538500 3.61840600 C 3.16041700 7.70737500 3.49652100 C 3.02394300 8.70930100 2.51923100 C 1.89089900 8.75923100 1.69275700 C 2.20455200 5.67431600 4.66868600 C 4.03875900 9.82220500 2.46425600 C -3.20632500 7.46261700 -0.29512800 C -4.28902600 6.88550100 0.39945400 C -5.44885800 7.62444100 0.67398000 C -5.58259100 8.93885500 0.20808400 C -4.51574900 9.51506500 -0.50101800 C -3.33236100 8.79423000 -0.73377300 C -6.51216800 7.01350100 1.55456100 C -4.67174300 10.92692600 -1.01067500 C -1.43881200 3.40672400 7.24008500 C -3.12524100 5.40331200 9.10111400 P -2.64553900 4.87892800 7.29974800 N -1.14687200 6.66959700 0.86709700 F 3.37171200 5.68497000 5.36582800 F 2.03907400 4.43335800 4.13751800 F 1.18919500 5.82856300 5.59414400 F 3.71213400 10.81760600 3.34960200 F 4.10885700 10.39794500 1.23303600 F 5.28783200 9.39392100 2.79805600 F -6.20623400 7.18348400 2.87804600 F -6.62898300 5.66509300 1.35466400 F -7.73730500 7.56957600 1.35236000 F -3.60937700 11.33467000 -1.75811000 F -5.79465400 11.07241700 -1.76357300 F -4.78817700 11.82661300 0.02866600 H -0.96549100 8.77493300 1.31207200 H 1.04683300 8.07928200 -0.77651900 H -0.27545300 9.25714300 -0.82467000 H -0.22626800 6.35679800 -1.72834300 H -1.31530400 7.63502200 -2.30951300 H -2.17988300 5.60520500 -0.64674800 H -4.92447600 3.32076700 8.22590900 H -7.04745200 2.56617200 7.24694300 H -7.58269300 3.10905000 4.84455200 H -5.90642800 4.34863100 3.47060900 H -3.10957900 3.23165900 3.16361900 H -1.63714400 4.16110900 1.37286400 H -3.83989600 7.23346000 4.61979600 H -2.37046500 8.15972200 2.85784200 H 0.24764500 6.01893500 2.89802500 H 1.79650900 9.57203400 0.96698000 H 4.04087200 7.67642500 4.14219800 H -6.50715100 9.49642100 0.37943300 H -2.52320000 9.27460000 -1.28869100 H -4.22648900 5.84966200 0.74445300 C -1.07141600 8.84627000 6.00311100 C -1.75322900 9.65258300 5.01059800 C -0.96369100 10.31019800 4.03746900 C -3.15815200 9.71866500 5.01538000 C -1.66010500 10.92063400 2.96416900 C -3.81574400 10.40147900 3.97918700 H -3.74024900 9.23601700 5.80511200 C -3.07015300 10.96691400 2.92010600 H -3.57955700 11.42662800 2.07358300 C -0.11662100 8.70758300 6.81934600 C 0.94960100 8.55128700 7.73271400 C 2.25490300 8.23617200 7.26344200 C 0.72223700 8.72825900 9.12409200 C 3.30151800 8.09116800 8.17433200 H 2.41792600 8.12021200 6.18967000 C 1.77864900 8.57190100 10.02501100 C 3.06552100 8.25000800 9.55460300 H 3.89025500 8.13044700 10.26498500 C -1.99818200 6.31334800 9.65671400 H -1.00287400 5.84489400 9.62628400 H -1.94450700 7.26230700 9.09972500 H -2.23164800 6.55165300 10.71036700 C -3.32546700 4.24585700 10.10731500 H -4.09311000 3.51587800 9.80852000 H -2.38675800 3.70248400 10.29940300 H -3.65386900 4.68071000 11.06967200 C -4.40691000 6.26241600 8.98492200 H -4.28331600 7.06628400 8.23474000 H -5.29678500 5.67272900 8.71391800 H -4.59885700 6.74427700 9.96273400 C -0.18749500 3.75361000 8.07476800 H 0.26807900 4.70902800 7.75411100 H -0.40724100 3.80745400 9.15395400 H 0.56589500 2.95724800 7.92926300 C -2.08643800 2.09401200 7.72936100 H -1.35733900 1.27333200 7.59391800 H -2.35870500 2.12111400 8.79569500 H -2.98749300 1.84052800 7.14488100 C -1.03935200 3.24404700 5.75559200 H -0.28721200 2.43654600 5.67915000 H -1.90412200 2.95658500 5.13692800 H -0.59873800 4.16355900 5.33318900 H 4.30553700 7.84623900 7.81436800 H 1.60472000 8.70511500 11.09808500 O -5.17998300 10.42574800 4.06465500 O -0.86062900 11.44298800 1.98000700 H -0.28395800 8.98268600 9.47254800 C 0.54541800 10.33962900 4.13816000 H 0.90730800 9.29406300 4.08917000 H 0.96248700 10.83226700 3.24458400 C 1.17914500 10.92830900 5.38784700 H 2.21326500 10.57556900 5.51807500 C 0.69391900 11.75034700 6.34890900 C 1.54146400 12.06232300 7.56550000 H 1.03175500 11.70872000 8.48498600 H 2.52921000 11.57050800 7.52505500 H 1.69300600 13.15237700 7.68903400 C -0.67774600 12.38922700 6.36533100 H -0.60546200 13.43251000 6.72584900 H -1.16506400 12.39819800 5.37872300 H -1.35158500 11.85589500 7.06379200 C -1.49005800 12.05003500 0.84317600 H -2.12703100 11.32791800 0.30336800 H -2.09734100 12.92679500 1.13441800 H -0.66784300 12.37388200 0.18899700 C -5.89538700 11.23780000 3.12081200 H -5.57126500 12.29445000 3.17822600 H -5.76310800 10.87533500 2.08825600 H -6.95438200 11.15745100 3.40547100 C H P O F N 0 6-31G* **** Au 0 SDD **** Au 0 SDD