%nprocshared=24
%mem=115GB
%chk=NidppfPCy3_bb_m06
#p M06/genecp sp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full SCRF(SMD,Solvent=Benzene)

Ni(dppf)(PCy3) - bb

0 1
 Ni                -0.20041500    0.31891600   -0.07869300
 Fe                 2.60697100    2.70992800   -1.79160700
 P                  1.13065700    1.56302700    1.05497100
 P                 -0.05332500    0.62974900   -2.19026500
 C                  2.65578300    2.06804700    0.16527000
 C                  0.90249600    2.09025300   -2.77931800
 C                 -1.63660200    0.78445900   -3.13976800
 C                 -2.39699200   -0.37884100   -3.35137600
 H                 -1.98079400   -1.34308800   -3.07759800
 C                 -3.67074300   -0.31078600   -3.91037700
 H                 -4.23846100   -1.22461800   -4.06944100
 C                 -4.21735300    0.92817600   -4.26218800
 H                 -5.21352800    0.98497500   -4.69285400
 C                 -3.47038900    2.08953700   -4.06098800
 H                 -3.88154000    3.05638300   -4.34109000
 C                 -2.18813800    2.02003700   -3.50708100
 H                 -1.61667900    2.93266900   -3.36763900
 C                  0.79623900   -0.75175100   -3.07901400
 C                  0.80304400   -0.88079200   -4.47598700
 H                  0.28230200   -0.14688600   -5.08527200
 C                  1.46367900   -1.94946300   -5.08451000
 H                  1.46074600   -2.04094500   -6.16772800
 C                  2.12442900   -2.90261700   -4.30350700
 H                  2.63632200   -3.73509300   -4.77924800
 C                  2.11630300   -2.78826000   -2.91133100
 H                  2.61805600   -3.53268600   -2.29839800
 C                  1.45136200   -1.72085700   -2.30415500
 H                  1.41308200   -1.63730400   -1.21994100
 C                  0.73384500    3.41085700   -2.23468000
 H                  0.02378800    3.68847100   -1.46845600
 C                  1.71291200    4.27063000   -2.81336400
 H                  1.86376900    5.31394300   -2.56856500
 C                  2.50600700    3.49252200   -3.70828200
 H                  3.36853100    3.84047800   -4.26211000
 C                  2.00774600    2.15564600   -3.69192500
 H                  2.42608100    1.31498900   -4.22732600
 C                  3.37018300    1.15799500   -0.68904100
 H                  3.09384500    0.12797500   -0.86962400
 C                  4.43714200    1.86550800   -1.31541100
 H                  5.12269700    1.46104500   -2.04852600
 C                  4.38969000    3.21920500   -0.86499000
 H                  5.03134800    4.02410600   -1.20007600
 C                  3.29988900    3.34480900    0.04736800
 H                  2.96920500    4.25863600    0.52079500
 C                  0.38006700    3.18400500    1.54052800
 C                  0.99657400    4.08334200    2.42391900
 H                  1.95694900    3.83001400    2.86474000
 C                  0.37818300    5.29137400    2.75163300
 H                  0.86688200    5.98044300    3.43579000
 C                 -0.86895500    5.61249900    2.20729100
 H                 -1.35018100    6.55199900    2.46615600
 C                 -1.49913400    4.71767700    1.33936800
 H                 -2.47474000    4.95342500    0.92242900
 C                 -0.87851000    3.50969200    1.01314500
 H                 -1.36598200    2.80006600    0.34889300
 C                  1.81370200    1.00237600    2.68689000
 C                  0.93954900    0.92551300    3.78630700
 H                 -0.08303000    1.28121400    3.68357800
 C                  1.36758400    0.40871500    5.00752600
 H                  0.67776900    0.36563500    5.84681400
 C                  2.67933000   -0.05612900    5.15211900
 H                  3.01351200   -0.46478000    6.10196300
 C                  3.55335900    0.00695800    4.06614900
 H                  4.57497100   -0.35057400    4.16823400
 C                  3.12617000    0.53458100    2.84381900
 H                  3.82133400    0.58648200    2.01098900
 P                 -1.60511200   -0.96705700    0.98397600
 C                 -2.74539700    0.21200000    1.91132700
 C                 -3.69431500    0.91151600    0.91457200
 C                 -3.49752800   -0.25964500    3.16947200
 H                 -2.02587200    0.97628800    2.23946600
 C                 -4.43588600    2.07905600    1.58251100
 H                 -4.43221200    0.19241100    0.53347700
 H                 -3.12326600    1.25877000    0.04380400
 C                 -4.24540700    0.91586100    3.82513600
 H                 -4.21573700   -1.04881000    2.91586300
 H                 -2.79472100   -0.69216300    3.89118200
 C                 -5.19230700    1.60966900    2.83442000
 H                 -5.12743200    2.54404200    0.86776300
 H                 -3.70583900    2.84968700    1.86883500
 H                 -4.80087600    0.56368200    4.70413200
 H                 -3.50908900    1.64813800    4.18943800
 H                 -5.69512500    2.45671100    3.31857000
 H                 -5.98132900    0.90322700    2.53517800
 C                 -2.72727300   -2.08864500   -0.03300000
 C                 -1.87388900   -3.14190900   -0.77208400
 C                 -3.97140800   -2.74071100    0.60293700
 H                 -3.08506400   -1.38314900   -0.79793100
 C                 -2.69961300   -3.92157300   -1.80772600
 H                 -1.46131700   -3.85607900   -0.04599800
 H                 -1.01822000   -2.65221700   -1.25221600
 C                 -4.79133200   -3.50541300   -0.45190000
 H                 -3.67441600   -3.43660900    1.39513400
 H                 -4.60467800   -1.98155100    1.07239300
 C                 -3.93898600   -4.56275500   -1.16757100
 H                 -2.07338000   -4.68432800   -2.28835000
 H                 -3.02621700   -3.23632300   -2.60316400
 H                 -5.66582300   -3.97235700    0.01994200
 H                 -5.17694300   -2.79046100   -1.19440100
 H                 -4.53471600   -5.08710300   -1.92587100
 H                 -3.61787900   -5.32127500   -0.43773800
 C                 -0.75273900   -1.98802200    2.31572200
 C                 -1.49388600   -3.16668800    2.97527100
 C                  0.63562500   -2.45096900    1.81444200
 H                 -0.56322500   -1.23080400    3.09159800
 C                 -0.66242000   -3.75883800    4.12730900
 H                 -1.66800000   -3.95211900    2.22778200
 H                 -2.47800900   -2.86015900    3.34326700
 C                  1.46840200   -3.06046500    2.95186000
 H                  0.50699100   -3.19397700    1.01412600
 H                  1.16374900   -1.59767700    1.37341500
 C                  0.72244300   -4.21167500    3.64190900
 H                 -1.20140900   -4.59803000    4.58659200
 H                 -0.53957400   -2.99482800    4.90967300
 H                  2.43448500   -3.40912900    2.56326200
 H                  1.69089200   -2.27546800    3.68621200
 H                  1.31219600   -4.60253700    4.48128600
 H                  0.59722500   -5.04217100    2.93041400
 
Ni Fe P C H 0
6-311+G(d,p)
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