%nprocshared=24
%mem=115GB
%chk=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)

Ni(dppf)(FcPh2)(BrR) triplet - scan for HATS - s32 sp t - oss ts - sp bb t

0 3
 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)
****































