%nprocshared=28
%mem=115GB
%chk=NidppfPOPh32_bb_m06
#p M06/genecp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp scrf(smd,solvent=benzene)

Ni(dppf)(POPh3)2

0 1
 Fe                 5.95087700    5.38967200    8.42647700
 Ni                 5.85958800    5.53238900   12.65618800
 C                  6.15640700    7.10589900    9.52579200
 C                  4.81123000    6.98198400    9.03816900
 H                  3.92675000    6.90039800    9.65100600
 C                  4.84975100    6.94509500    7.61453300
 H                  3.99734100    6.80576800    6.96253900
 C                  6.21388100    7.04478300    7.20662800
 H                  6.58014700    6.99175700    6.18954200
 C                  7.01808800    7.15363200    8.37846100
 H                  8.09709600    7.20751500    8.41226400
 C                  5.64388100    3.76809800    9.63424100
 C                  7.02709000    3.85191600    9.25480100
 H                  7.85774500    3.97501500    9.93320700
 C                  7.10836000    3.77472300    7.83489700
 H                  8.01352500    3.86159600    7.24821400
 C                  5.78268000    3.64275200    7.32201900
 H                  5.50431500    3.61556800    6.27641800
 C                  4.88134600    3.62782400    8.42606400
 H                  3.80276100    3.57811700    8.37315700
 P                  6.62462200    7.17945000   11.29648600
 C                  6.19203600    8.94255800   11.67421800
 C                  5.86006500    9.87360400   10.67753400
 H                  5.78266100    9.55722000    9.64277500
 C                  5.63508800   11.21446200   11.00198300
 H                  5.37364700   11.92028200   10.21769400
 C                  5.75395400   11.64580000   12.32475900
 H                  5.58917700   12.69003300   12.57710500
 C                  6.08440500   10.72458800   13.32126600
 H                  6.19461700   11.04541500   14.35280400
 C                  6.28707300    9.38135600   13.00237200
 H                  6.52352300    8.67559400   13.78896100
 C                  8.46445300    7.31782200   11.12135400
 C                  9.21531500    6.13846200   11.19161400
 H                  8.70754300    5.20508900   11.40324800
 C                 10.60071000    6.15903900   11.02474200
 H                 11.15886100    5.23042100   11.08628900
 C                 11.25693100    7.37267800   10.80739900
 H                 12.33722800    7.39583900   10.68972300
 C                 10.51934400    8.55809300   10.74922000
 H                 11.02416100    9.50698400   10.58557600
 C                  9.13099900    8.53193500   10.89805800
 H                  8.57084400    9.45972400   10.84813300
 P                  5.03816900    3.84256700   11.35882500
 C                  5.31947100    2.08911300   11.88635500
 C                  5.80228200    1.09170200   11.02377000
 H                  6.01534900    1.32594200    9.98591300
 C                  6.02163100   -0.20503300   11.49569800
 H                  6.40280100   -0.96572700   10.81879300
 C                  5.75128400   -0.52401100   12.82855300
 H                  5.92855600   -1.53183600   13.19503300
 C                  5.25198600    0.45892000   13.68630900
 H                  5.03671400    0.23011000   14.72561300
 C                  5.04010000    1.75546400   13.21911500
 H                  4.68221700    2.51562800   13.89816300
 C                  3.20271900    3.80880700   11.07103900
 C                  2.49638100    5.01796800   11.06913300
 H                  3.02466900    5.94354000   11.25200800
 C                  1.11399000    5.04379600   10.87948700
 H                  0.58846800    5.99458200   10.90722300
 C                  0.41509900    3.85030300   10.68546200
 H                 -0.66302600    3.86325000   10.54807700
 C                  1.10980200    2.63724100   10.67532200
 H                  0.57354800    1.70351200   10.52590300
 C                  2.49277400    2.61536600   10.86570100
 H                  3.01613200    1.66478400   10.86926100
 P                  4.22905900    6.43679700   13.70708900
 O                  3.44536700    7.57415600   12.80194200
 O                  2.85124000    5.58604700   14.16631800
 O                  4.57004200    7.22516300   15.13389000
 C                  2.36902400    8.42414400   13.03095200
 C                  2.53361300    9.73627400   12.58423100
 H                  3.47527500   10.02134200   12.13151300
 C                  1.49406300   10.64989200   12.74904900
 H                  1.62646200   11.67372100   12.40883200
 C                  0.29668900   10.25637700   13.35263100
 H                 -0.50976100   10.97164900   13.48847400
 C                  0.14259000    8.93482400   13.77642800
 H                 -0.78583300    8.61793700   14.24415200
 C                  1.17000000    8.00358900   13.61057100
 H                  1.06107400    6.98040800   13.94231600
 C                  2.88923500    4.34808600   14.77356300
 C                  1.96003300    3.40172900   14.33093600
 H                  1.30519700    3.65737000   13.50493700
 C                  1.91479400    2.15036000   14.94227600
 H                  1.19879300    1.41226500   14.59148000
 C                  2.79357800    1.83751100   15.98531700
 H                  2.75722100    0.85860800   16.45504300
 C                  3.72586200    2.78504800   16.41025700
 H                  4.43482700    2.54746200   17.19783800
 C                  3.77804800    4.04622600   15.81017300
 H                  4.51773600    4.77328700   16.12188900
 C                  3.66951300    7.95473500   15.90956700
 C                  2.81243000    7.30925900   16.80106200
 H                  2.81957800    6.22871700   16.87312800
 C                  1.94208400    8.07462800   17.58006400
 H                  1.26722800    7.57518100   18.27014900
 C                  1.93147900    9.46676800   17.47289300
 H                  1.24643500   10.05557800   18.07648300
 C                  2.80569700   10.09851200   16.58453300
 H                  2.80014500   11.18064900   16.48743900
 C                  3.68181100    9.34543200   15.80470700
 H                  4.34715800    9.81018200   15.08882600
 P                  7.21679500    4.86236600   14.17121900
 O                  8.86058400    4.46113400   14.06998400
 O                  7.44992200    5.83474700   15.50595400
 O                  6.66787400    3.54179300   14.99468600
 C                  9.42325500    3.51707500   13.25006300
 C                 10.82185100    3.50992700   13.18714700
 H                 11.37231000    4.23456600   13.77835300
 C                 11.47218100    2.58712600   12.36973800
 H                 12.55841700    2.58519100   12.32821100
 C                 10.73861600    1.67172600   11.60672100
 H                 11.24934900    0.95667200   10.96822900
 C                  9.34555800    1.67922400   11.68541500
 H                  8.75319900    0.96830900   11.11704300
 C                  8.68196500    2.59232000   12.50870900
 H                  7.60446600    2.56966300   12.58377600
 C                  7.89726000    7.13916900   15.44984800
 C                  7.28805400    8.04811300   16.32021000
 H                  6.47330400    7.70581000   16.94732000
 C                  7.71861700    9.37380900   16.34158600
 H                  7.23884600   10.07753800   17.01685500
 C                  8.74455000    9.79869600   15.49075600
 H                  9.06835200   10.83559400   15.49953200
 C                  9.34285600    8.88282900   14.62441400
 H                 10.13036100    9.19930500   13.94675400
 C                  8.93343200    7.54760300   14.60417600
 H                  9.40728700    6.83711700   13.93946800
 C                  7.28131900    2.89503300   16.05905600
 C                  7.22920700    3.44003600   17.34383100
 H                  6.78231100    4.41635600   17.48724900
 C                  7.76858200    2.71755300   18.40951400
 H                  7.73351200    3.13783100   19.41112400
 C                  8.34996600    1.46499700   18.19453800
 H                  8.76784000    0.90757600   19.02825700
 C                  8.39202200    0.93360600   16.90312600
 H                  8.84284000   -0.03950500   16.72735800
 C                  7.85668500    1.64544000   15.82848400
 H                  7.87220400    1.24957700   14.81968200

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