%nprocshared=28
%mem=115GB
%chk=NidppfPptol32_bb_m06
#p m06/genecp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp scrf(smd,solvent=benzene)

Ni(dppf)(Pptol3)2

0 1
 Ni                -0.02388100   -0.02105800    0.07418400
 Fe                 2.30560200    3.11726400   -1.51292400
 P                  1.46244000    1.30078600    1.24456400
 P                  0.05608200    0.62290500   -2.09380000
 C                  2.75461000    2.13378800    0.21321800
 C                  0.62161900    2.35496200   -2.37082300
 C                 -1.51646500    0.65115200   -3.09644700
 C                 -2.07479800   -0.56232000   -3.53202300
 H                 -1.57348300   -1.49926000   -3.31443400
 C                 -3.25879100   -0.58817300   -4.26741500
 H                 -3.66971900   -1.54174800   -4.58978000
 C                 -3.90780300    0.60484400   -4.59272600
 H                 -4.83162300    0.58878500   -5.16514500
 C                 -3.35962100    1.81694800   -4.17382700
 H                 -3.85508100    2.75302800   -4.41695200
 C                 -2.17673800    1.84121500   -3.43227500
 H                 -1.77451200    2.79492400   -3.11139400
 C                  1.13624600   -0.24908200   -3.34286500
 C                  1.01015300   -0.05326200   -4.72890700
 H                  0.24041900    0.61069300   -5.11131400
 C                  1.86056100   -0.70959100   -5.61969900
 H                  1.74955000   -0.54674300   -6.68894000
 C                  2.84815900   -1.57832400   -5.14293100
 H                  3.50585300   -2.09105100   -5.84014600
 C                  2.97247900   -1.79334700   -3.76992700
 H                  3.72112300   -2.47831800   -3.38029000
 C                  2.11697100   -1.13440000   -2.88459900
 H                  2.18779900   -1.33152300   -1.82341700
 C                  0.29373100    3.44008400   -1.48780600
 H                 -0.28910100    3.34696900   -0.58665500
 C                  0.94829900    4.61930900   -1.94555600
 H                  0.93377800    5.58287600   -1.45325500
 C                  1.68993300    4.28092200   -3.11685900
 H                  2.33938800    4.94423700   -3.67357900
 C                  1.48532000    2.89550000   -3.38546400
 H                  1.95440200    2.32926700   -4.17681700
 C                  3.42955200    1.53122800   -0.90757500
 H                  3.26312900    0.53742700   -1.28940400
 C                  4.28292200    2.50056300   -1.50889100
 H                  4.87430500    2.35129100   -2.40277700
 C                  4.15193100    3.71528500   -0.77460400
 H                  4.62833800    4.65825900   -1.01001100
 C                  3.22481100    3.49297300    0.28454600
 H                  2.87725300    4.24163800    0.98035100
 C                  0.88170000    2.77879900    2.23336200
 C                  1.71706900    3.48092800    3.12092800
 H                  2.74906900    3.17070000    3.25299300
 C                  1.22874100    4.56726500    3.84657000
 H                  1.88943500    5.10008100    4.52601800
 C                 -0.10688500    4.96394600    3.71407000
 H                 -0.48653500    5.80296900    4.29158800
 C                 -0.94886100    4.26483100    2.85039800
 H                 -1.99694600    4.53465600    2.75464800
 C                 -0.44534900    3.18586000    2.12159800
 H                 -1.09477400    2.61247100    1.48146800
 C                  2.55324200    0.59956800    2.59265500
 C                  1.99206300    0.36092000    3.85837900
 H                  0.95057200    0.60183400    4.03864500
 C                  2.76180600   -0.15429300    4.89984700
 H                  2.30414300   -0.32191100    5.87155300
 C                  4.10969400   -0.45996000    4.69483900
 H                  4.70874000   -0.87118500    5.50309200
 C                  4.68227900   -0.21866500    3.44564000
 H                  5.73241600   -0.44028200    3.27331300
 C                  3.91418000    0.31903900    2.40995200
 H                  4.38734000    0.52724400    1.45654900
 P                 -2.23186600    0.27516800    0.65058200
 P                  0.43811800   -2.21766200    0.55427000
 C                  2.20827500   -2.80505500    0.57866200
 C                  2.56525000   -4.13677600    0.85522800
 C                  3.23082400   -1.90414900    0.29382600
 C                  3.89725800   -4.53523500    0.83056200
 H                  1.79696000   -4.86723500    1.08803200
 C                  4.56903000   -2.30322500    0.25694500
 H                  2.96415300   -0.87428100    0.10610100
 C                  4.92516100   -3.62623000    0.52417900
 H                  4.15026100   -5.57114700    1.04835900
 H                  5.33975900   -1.56972300    0.02965400
 C                 -0.24828300   -3.60323800   -0.49258700
 C                 -0.68292400   -4.84363300   -0.00303100
 C                 -0.28699100   -3.40528400   -1.87899700
 C                 -1.17197400   -5.82506500   -0.86637900
 H                 -0.65803900   -5.05038500    1.06142900
 C                 -0.76763000   -4.38801700   -2.74192200
 H                  0.06094300   -2.46586300   -2.28842400
 C                 -1.23457200   -5.61414700   -2.24920600
 H                 -1.51209800   -6.77343600   -0.45464300
 H                 -0.78236500   -4.19572400   -3.81299100
 C                 -0.07996500   -2.72746400    2.25858500
 C                  0.80345000   -2.57161800    3.33669300
 C                 -1.40623900   -3.09339900    2.54518500
 C                  0.36103700   -2.72547900    4.65136700
 H                  1.83989700   -2.30897900    3.15812300
 C                 -1.83902600   -3.25074300    3.85864600
 H                 -2.11287800   -3.24963200    1.74177500
 C                 -0.97019700   -3.04725400    4.93875300
 H                  1.06750700   -2.57809700    5.46507600
 H                 -2.87799500   -3.51531200    4.04293500
 C                 -3.38251700    1.44575500   -0.25238800
 C                 -4.55932900    1.00472300   -0.87753600
 C                 -3.10111300    2.82040700   -0.32297900
 C                 -5.40508800    1.89469700   -1.53882000
 H                 -4.82683600   -0.04448700   -0.85666100
 C                 -3.95274900    3.70899900   -0.97542000
 H                 -2.21273300    3.22324400    0.14256400
 C                 -5.12113300    3.26215000   -1.60313000
 H                 -6.30274000    1.51157800   -2.01971900
 H                 -3.69798200    4.76665000   -1.00158000
 C                 -3.26620400   -1.25733100    0.55184700
 C                 -4.22163100   -1.63558100    1.50439900
 C                 -3.05869800   -2.09594800   -0.54960000
 C                 -4.90679300   -2.84586700    1.37457700
 H                 -4.41176800   -1.00462200    2.36638500
 C                 -3.75134300   -3.29456300   -0.68434700
 H                 -2.32094600   -1.81313100   -1.28620300
 C                 -4.67488400   -3.70074400    0.28856900
 H                 -5.62565000   -3.13630000    2.13819600
 H                 -3.53611900   -3.93953500   -1.53245400
 C                 -2.53840600    0.76507700    2.41303200
 C                 -3.57537200    1.60247500    2.84460400
 C                 -1.65058700    0.25769500    3.37234200
 C                 -3.69922000    1.93976100    4.19472800
 H                 -4.28549200    2.00305800    2.12755800
 C                 -1.79215600    0.57849200    4.71901700
 H                 -0.83824400   -0.38388500    3.05170700
 C                 -2.80915100    1.44005100    5.15317700
 H                 -4.50409900    2.60215400    4.50755200
 H                 -1.09314900    0.16025300    5.44052000
 C                 -1.81211700   -6.65918000   -3.17430400
 H                 -1.34961800   -6.61706500   -4.16652000
 H                 -1.67201700   -7.67019600   -2.77631700
 H                 -2.89197200   -6.51144300   -3.31303200
 C                 -5.38099000   -5.02952000    0.15945500
 H                 -4.65750500   -5.84364600    0.02668000
 H                 -5.98620500   -5.25517900    1.04353900
 H                 -6.04597700   -5.04527700   -0.71379600
 C                 -6.01684100    4.21110000   -2.36211300
 H                 -5.74542800    4.24002000   -3.42664400
 H                 -7.06748500    3.90514400   -2.30577600
 H                 -5.93889400    5.23449200   -1.97922100
 C                 -2.91435900    1.84250700    6.60485500
 H                 -3.93331200    2.14701200    6.86751300
 H                 -2.62198500    1.02240600    7.27066000
 H                 -2.25147600    2.69027800    6.82469200
 C                 -1.47048200   -3.12579900    6.36091400
 H                 -2.20191600   -3.93201400    6.48882200
 H                 -0.65221900   -3.29290300    7.06978800
 H                 -1.96940500   -2.18922000    6.64672000
 C                  6.36593300   -4.07849900    0.49797300
 H                  6.68195900   -4.45289400    1.48001500
 H                  6.51440300   -4.89575300   -0.21900800
 H                  7.03929400   -3.26142800    0.21929500

Ni Fe P C H 0
6-311+G(d,p)
****




























