%nprocshared=24 %mem=115GB %oldchk=NidppfFcPh2_BrR_t2_sCBr_s32_t_ossts_bbt_m06 #p M06/genecp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp scrf(smd,solvent=benzene) guess=(read,mix) Ni(dppf)(FcPh2)(BrR) triplet - scan for HATS - s32 sp t - oss ts - sp bb t - sp bb oss 0 1 Ni 1.13059800 0.88674500 -0.29002100 Fe -1.96460500 -1.38018400 2.54094900 Fe 3.93896400 1.32867800 -3.40290500 P -0.38564400 -0.76220600 -0.50026800 P 3.31777600 0.30042200 -0.21741000 P 1.02612500 2.46770000 -1.94074400 C -2.50116800 0.60955600 2.43844900 C -3.62701700 -0.22125400 2.15382400 H -4.16740000 -0.25159400 1.21709300 C -3.85636900 -1.05184500 3.29379800 H -4.61067600 -1.82371300 3.37692600 C -2.87128500 -0.73292400 4.27926200 H -2.75032300 -1.22201700 5.23718700 C -2.03283700 0.29392100 3.74803200 H -1.15220700 0.71580800 4.21197600 C -0.75897000 -1.82070600 0.94583900 C 0.00807000 -1.85398400 2.15866200 H 0.83895800 -1.20401800 2.38076000 C -0.56044600 -2.82930400 3.02445800 H -0.23396500 -3.04580700 4.03317400 C -1.67581300 -3.42017400 2.35707700 H -2.34651400 -4.16254600 2.77042300 C -1.79969000 -2.80666000 1.07852400 H -2.57664100 -3.01120600 0.35739100 C 4.05487400 -0.00984800 -1.85683500 C 5.36960100 0.28803300 -2.35238200 H 6.15563600 0.77147000 -1.78933900 C 5.42380300 -0.08131200 -3.72800300 H 6.26425400 0.07332400 -4.39242500 C 4.15177400 -0.61721100 -4.09364300 H 3.85952200 -0.94849400 -5.08135300 C 3.30847500 -0.57404400 -2.94822100 H 2.27442300 -0.88086700 -2.90099500 C 2.45554500 2.72292400 -3.07441200 C 3.74170500 3.23948800 -2.68880800 H 4.02822100 3.54280300 -1.69317800 C 4.58883300 3.24305800 -3.83423900 H 5.63063700 3.53570800 -3.84659000 C 3.84661700 2.72156000 -4.93452800 H 4.22249100 2.54890300 -5.93455900 C 2.53509200 2.40861300 -4.47287700 H 1.74256300 1.97400800 -5.06429100 C 0.24096600 -2.06644400 -1.65944900 C -0.14537500 -2.18366700 -3.00314200 H -0.94813300 -1.56750000 -3.39149300 C 0.48930400 -3.09723700 -3.85058500 H 0.17513200 -3.17261400 -4.88881000 C 1.51535000 -3.91098100 -3.36809000 H 2.01121200 -4.61705100 -4.02869700 C 1.89495000 -3.81424200 -2.02609700 H 2.69061700 -4.44108400 -1.63297500 C 1.26415000 -2.90339300 -1.18127700 H 1.58071200 -2.83148700 -0.14587700 C -2.07381400 -0.35393400 -1.12903300 C -2.97487200 -1.29088100 -1.65877600 H -2.67167900 -2.32597800 -1.78264800 C -4.25759600 -0.90099000 -2.04636900 H -4.94460400 -1.63730300 -2.45573000 C -4.65711700 0.43169200 -1.91177700 H -5.65551700 0.73454600 -2.21615900 C -3.76397400 1.37410900 -1.39876700 H -4.05828700 2.41580100 -1.30842900 C -2.48168700 0.98113900 -1.01568900 H -1.77539100 1.71106500 -0.63209900 C 3.80927900 -1.20428200 0.73065800 C 3.55951200 -1.22625300 2.11385600 H 3.14089100 -0.34712600 2.59676600 C 3.83248400 -2.36895900 2.86388200 H 3.63279300 -2.37111900 3.93235500 C 4.35414700 -3.50951200 2.24506000 H 4.55988600 -4.40235100 2.82943200 C 4.61218300 -3.49311200 0.87347200 H 5.02562700 -4.37263300 0.38578500 C 4.34593100 -2.34649900 0.11975400 H 4.54450700 -2.34632100 -0.94721000 C 4.44790500 1.56822000 0.51624500 C 3.95539300 2.86737600 0.70512200 H 2.91969400 3.07927700 0.46195600 C 4.77642600 3.87319900 1.21807500 H 4.37650900 4.87327600 1.36208800 C 6.09893200 3.58536400 1.56531200 H 6.73874000 4.36554800 1.96987100 C 6.59246300 2.28711800 1.40585200 H 7.61620700 2.05511100 1.68797400 C 5.77056200 1.28360200 0.88862200 H 6.15429700 0.27242400 0.78233500 C 0.76834900 4.16835000 -1.26743000 C 1.26455700 5.32678100 -1.88634900 H 1.85203200 5.24700400 -2.79539200 C 1.00893400 6.58492400 -1.33795500 H 1.40523800 7.47342300 -1.82275100 C 0.24619900 6.70365600 -0.17317000 H 0.05301400 7.68381700 0.25459800 C -0.26253600 5.55743800 0.44122600 H -0.84845800 5.63844300 1.35274700 C 0.00043600 4.29819300 -0.10002800 H -0.35887500 3.40565900 0.40116900 C -0.34374700 2.32069100 -3.17099200 C -0.44983600 1.10898600 -3.86985300 H 0.28767100 0.33134500 -3.69914600 C -1.49468900 0.89111400 -4.76547100 H -1.56214200 -0.05454100 -5.29753300 C -2.46305200 1.87920000 -4.96277600 H -3.28963500 1.70512100 -5.64613800 C -2.36442500 3.08825300 -4.27311200 H -3.11291400 3.86224200 -4.42255600 C -1.30833900 3.31298500 -3.38627600 H -1.24517300 4.25782300 -2.85616300 Br 0.95968800 1.59173500 2.06585900 C 1.37791400 3.73472500 3.09714900 H 0.37942100 4.02089900 3.42311000 H 1.73213000 4.30301700 2.24108100 C 2.39010400 3.45233800 4.17805500 H 3.25629200 2.94448700 3.73900400 H 1.95554500 2.76932400 4.91930600 C 2.83164000 4.74252400 4.84976500 C 1.97921600 5.41047500 5.74200300 C 4.07880200 5.31467600 4.56419300 C 2.35986700 6.61638300 6.32987400 H 1.00966800 4.97544900 5.97642800 C 4.46311100 6.52309800 5.14969100 H 4.75330300 4.80051000 3.88454400 C 3.60461500 7.17985500 6.03332600 H 1.68745400 7.11600500 7.02294300 H 5.43685000 6.94880200 4.91918000 H 3.90293000 8.11937100 6.49108900 H -2.02694600 1.30391700 1.76166200 Ni Fe Br P C H 0 6-311+G(d,p) ****