%nprocshared=24
%mem=115GB
%chk=Nidppf2
#p SCRF(SMD,Solvent=Benzene) BP86/genecp EmpiricalDispersion=GD3BJ sp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full

Ni(dppf)2

0 1
 Ni                 3.16961600   20.42083900    6.67148000
 Fe                 1.04986500   17.95944200    9.44149300
 Fe                 6.46930800   20.86514400    3.99962100
 P                  1.80937200   21.16674100    8.32030300
 P                  2.31948600   18.32875700    6.25766800
 P                  5.38963200   20.17219600    7.20012300
 P                  3.25700500   21.84869800    4.91735400
 C                  0.82634000   19.99102400    9.36619400
 C                 -0.36121200   19.33201300    8.89233000
 H                 -0.76867300   19.41464600    7.89470100
 C                 -0.87704900   18.51688000    9.94031200
 H                 -1.73472100   17.86091900    9.86693200
 C                 -0.01984500   18.65905000   11.07104500
 H                 -0.11172500   18.13426600   12.01317900
 C                  1.02036600   19.57237200   10.72480600
 H                  1.83558800   19.86885100   11.36783400
 C                  2.08215500   17.34962500    7.79624600
 C                  2.95663600   17.43957000    8.93296500
 H                  3.79682600   18.10832400    9.01665000
 C                  2.48612800   16.55068600    9.94076000
 H                  2.91303800   16.43433900   10.92807300
 C                  1.31689100   15.90120800    9.44385600
 H                  0.69002200   15.20942600    9.99191300
 C                  1.06901500   16.38409200    8.12590000
 H                  0.22172600   16.12470100    7.50811400
 C                  6.42504300   19.79159700    5.72867300
 C                  7.77550800   20.18307000    5.42818100
 H                  8.38788900   20.84183800    6.02635200
 C                  8.13342700   19.63588300    4.16169600
 H                  9.06620500   19.80749100    3.63981400
 C                  7.01871800   18.89393200    3.66901500
 H                  6.95525700   18.39265900    2.71230100
 C                  5.97001900   18.98817900    4.62743600
 H                  4.98142900   18.57115600    4.53109100
 C                  4.80590700   22.05251200    3.91627900
 C                  5.94184600   22.80239600    4.38151600
 H                  6.02796800   23.27396300    5.35024100
 C                  6.94730100   22.77598500    3.37296700
 H                  7.93544000   23.20992200    3.45406800
 C                  6.45021400   22.01264900    2.27578400
 H                  6.99084300   21.76623600    1.37109600
 C                  5.13134800   21.57681200    2.60235200
 H                  4.50057400   20.96198500    1.97783400
 C                  2.70080700   22.11391900    9.64553900
 C                  2.55231600   23.48958200    9.87473700
 H                  1.79865600   24.05427800    9.33538600
 C                  3.36608300   24.15006900   10.80001100
 H                  3.24219800   25.21926100   10.95388500
 C                  4.32638300   23.44624200   11.52622700
 H                  4.95874800   23.96145100   12.24383200
 C                  4.47183100   22.07194500   11.31797900
 H                  5.21782500   21.51245900   11.87705500
 C                  3.67846300   21.42033100   10.37674700
 H                  3.82183600   20.36095100   10.19008700
 C                  0.35511700   22.29184900    7.97588800
 C                  0.04125400   22.65860200    6.66555300
 H                  0.68185500   22.33044800    5.86018200
 C                 -1.08133900   23.43811100    6.37794800
 H                 -1.30024500   23.70375300    5.34678600
 C                 -1.90813200   23.87254000    7.41308100
 H                 -2.78233700   24.48157000    7.19795400
 C                 -1.60832300   23.51589700    8.73251900
 H                 -2.25022800   23.84640400    9.54518200
 C                 -0.49296800   22.72686000    9.00965100
 H                 -0.27839900   22.44103000   10.03558400
 C                  3.19077400   17.02110100    5.25272800
 C                  3.02753500   16.93880200    3.85883400
 H                  2.27485600   17.54635300    3.37103000
 C                  3.79919000   16.06296700    3.09363300
 H                  3.65272600   16.01948800    2.01706400
 C                  4.74614600   15.23929000    3.70676600
 H                  5.35155300   14.56076700    3.11188400
 C                  4.88985900   15.28199000    5.09490000
 H                  5.60477000   14.62885800    5.58956300
 C                  4.11605500   16.15691500    5.85905200
 H                  4.23924100   16.16891500    6.93565900
 C                  0.63046100   18.24111300    5.49336600
 C                  0.02682500   17.05289700    5.04992600
 H                  0.56831300   16.11348100    5.11245900
 C                 -1.25996600   17.07252000    4.50937500
 H                 -1.71632200   16.14540700    4.17131500
 C                 -1.96018000   18.27829500    4.39885900
 H                 -2.96117300   18.28937400    3.97516900
 C                 -1.36201800   19.46647000    4.82107700
 H                 -1.88266000   20.41507100    4.72569800
 C                 -0.07411700   19.44026200    5.35632400
 H                  0.41101200   20.35401200    5.66724900
 C                  6.05721300   18.84880800    8.33268700
 C                  6.15208300   19.05111000    9.72061400
 H                  5.97378600   20.03744700   10.13152300
 C                  6.50300300   18.00755900   10.57849400
 H                  6.56879000   18.19148200   11.64816500
 C                  6.77869200   16.73752200   10.06663400
 H                  7.04673100   15.92260500   10.73361800
 C                  6.72766800   16.53322700    8.68637800
 H                  6.96437800   15.55684100    8.27042300
 C                  6.37853400   17.57826600    7.82955900
 H                  6.35185200   17.39927700    6.76110400
 C                  6.26166100   21.65479600    7.89751300
 C                  5.55814800   22.86221800    7.91618300
 H                  4.53825700   22.86267200    7.56021100
 C                  6.14433600   24.03468900    8.39328800
 H                  5.57046800   24.95703300    8.39649900
 C                  7.45344500   24.00697400    8.87626700
 H                  7.91673200   24.91427300    9.25547000
 C                  8.16371300   22.80204300    8.88432200
 H                  9.17974700   22.77194700    9.27013800
 C                  7.57266500   21.63343300    8.40123900
 H                  8.12722000   20.70003800    8.43052800
 C                  2.98038200   23.68798700    5.11807900
 C                  3.06543700   24.56335000    4.02088100
 H                  3.25357900   24.16311900    3.02856600
 C                  2.91660700   25.93873500    4.19263400
 H                  2.98146300   26.59957600    3.33194600
 C                  2.69577400   26.46912200    5.46851800
 H                  2.58745700   27.54240900    5.60174800
 C                  2.62007600   25.61273400    6.56606800
 H                  2.45090700   26.00739900    7.56476300
 C                  2.75761400   24.23489600    6.38347600
 H                  2.69122200   23.57595100    7.23668400
 C                  2.04824900   21.44216300    3.56740200
 C                  2.19929000   20.20087300    2.92877300
 H                  3.04247000   19.57177700    3.19488500
 C                  1.28014800   19.76234000    1.97863800
 H                  1.42163100   18.79993300    1.49297800
 C                  0.16561500   20.54617700    1.66786600
 H                 -0.56475000   20.19706900    0.94331500
 C                 -0.00230000   21.77752400    2.30076100
 H                 -0.86415800   22.39753200    2.06624800
 C                  0.93510800   22.22803000    3.23512200
 H                  0.79379800   23.19823600    3.70045500

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