%nprocshared=24
%mem=115GB
%chk=NidppfPOPh3_BrR_i2_bb_m06
#p M06/genecp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full scrf(smd,solvent=benzene) sp

Ni(dppf)(P(OPh)3)(BrR) bb M06 i2

0 1
 Ni                -0.59958500    1.25046800   -0.65426900
 Fe                 3.25507600    2.31559100   -1.19955900
 P                  0.31127300    2.91194700    0.41570800
 P                  0.42076800    0.90222000   -2.55110000
 C                  2.12382600    2.70538700    0.47553200
 C                  2.09135500    1.64520600   -2.77719200
 C                 -0.47432200    1.54428200   -4.02697000
 C                 -1.86538200    1.68775900   -3.91470500
 H                 -2.35712100    1.40629700   -2.98913500
 C                 -2.61354600    2.18960000   -4.98017400
 H                 -3.69036400    2.28557800   -4.87622500
 C                 -1.97817700    2.55987800   -6.16725800
 H                 -2.55873300    2.95595700   -6.99652100
 C                 -0.59177500    2.42411100   -6.28699800
 H                 -0.09340600    2.71438500   -7.20846800
 C                  0.15807700    1.92053600   -5.22288700
 H                  1.23660300    1.83101900   -5.31663200
 C                  0.80836400   -0.86008500   -2.94181900
 C                  0.84786800   -1.39204000   -4.23698200
 H                  0.63124600   -0.75762800   -5.09127000
 C                  1.14520500   -2.74308300   -4.43338500
 H                  1.16274100   -3.14968800   -5.44149300
 C                  1.41901400   -3.57047600   -3.34085000
 H                  1.64932100   -4.62099900   -3.49762700
 C                  1.38907100   -3.04373400   -2.04662100
 H                  1.59452900   -3.67589600   -1.18729900
 C                  1.07583000   -1.69872600   -1.84988900
 H                  1.01359500   -1.29641900   -0.84263400
 C                  2.36634900    3.05029400   -2.90107600
 H                  1.62766600    3.83901000   -2.90306800
 C                  3.77877100    3.22705100   -2.97854600
 H                  4.29480300    4.17656200   -3.03734800
 C                  4.39070600    1.94101400   -2.88825500
 H                  5.45403800    1.74046500   -2.86614200
 C                  3.35451800    0.96783400   -2.76890000
 H                  3.48876200   -0.09823000   -2.64811900
 C                  2.74072000    1.40962800    0.56944700
 H                  2.20495000    0.47305100    0.63151200
 C                  4.15365300    1.58061300    0.51604100
 H                  4.88876700    0.78658100    0.51895400
 C                  4.42437700    2.97618400    0.37922700
 H                  5.40148200    3.42496000    0.25439500
 C                  3.17899200    3.67021100    0.35644900
 H                  3.04189500    4.73272900    0.21112000
 C                  0.07572900    4.57583600   -0.34251300
 C                  0.44860400    5.76721400    0.29717800
 H                  0.87252000    5.73237400    1.29724300
 C                  0.26318700    6.99660100   -0.33771100
 H                  0.55724300    7.91420600    0.16533000
 C                 -0.30545200    7.04950400   -1.61401000
 H                 -0.45207600    8.00827800   -2.10428500
 C                 -0.69609400    5.86945900   -2.25158400
 H                 -1.15063600    5.90077200   -3.23813200
 C                 -0.51001300    4.64057400   -1.61547900
 H                 -0.82131600    3.72135800   -2.10360700
 C                 -0.13020500    3.23079100    2.17937000
 C                 -1.41268600    3.73371300    2.45927700
 H                 -2.08134500    3.97995400    1.63969700
 C                 -1.83373900    3.90902100    3.77542600
 H                 -2.82763400    4.30129400    3.97512100
 C                 -0.98813400    3.56590600    4.83674000
 H                 -1.32046800    3.69482900    5.86336300
 C                  0.28115300    3.05137100    4.56837000
 H                  0.94471300    2.78226300    5.38637400
 C                  0.71181800    2.89034600    3.24702000
 H                  1.70673600    2.50231200    3.04852200
 P                 -2.00126500    0.07789600    0.30446900
 O                 -3.44613200   -0.45712300   -0.37217800
 O                 -1.54252100   -1.43709000    0.89591300
 O                 -2.70038600    0.70758300    1.68349200
 C                 -3.51840500   -0.76556500   -1.71888000
 C                 -4.59243900   -0.23914100   -2.44010500
 C                 -2.56974400   -1.58105500   -2.34117300
 C                 -4.71309200   -0.52863900   -3.79938500
 H                 -5.30851400    0.39545300   -1.92848400
 C                 -2.69246400   -1.84922800   -3.70608300
 H                 -1.74721900   -1.99055400   -1.76757200
 C                 -3.75928100   -1.32586600   -4.43879400
 H                 -5.54828400   -0.11901400   -4.36139400
 H                 -1.93957000   -2.46328300   -4.19066500
 H                 -3.84685600   -1.53479900   -5.50110400
 C                 -0.34147200   -1.60066000    1.54925000
 C                  0.22278100   -0.60734000    2.35869000
 C                  0.30259300   -2.83194700    1.39022100
 C                  1.44419200   -0.85153700    2.98997000
 H                 -0.28182500    0.34103200    2.49524900
 C                  1.52004800   -3.06356900    2.02967700
 H                 -0.16140900   -3.58290600    0.75895400
 C                  2.10107500   -2.07259600    2.82794400
 H                  1.87779200   -0.07239600    3.61080600
 H                  2.01672200   -4.02192600    1.90198400
 H                  3.05056500   -2.25464400    3.32302400
 C                 -3.26621000    0.00995100    2.73871400
 C                 -2.83101500    0.36621900    4.01794200
 C                 -4.26956600   -0.94619500    2.56284100
 C                 -3.41858800   -0.23091400    5.13392300
 H                 -2.05616500    1.11765400    4.11817000
 C                 -4.84281600   -1.54011600    3.68840700
 H                 -4.59358900   -1.20544500    1.56294800
 C                 -4.42744100   -1.18504900    4.97433400
 H                 -3.08564200    0.05298700    6.12875600
 H                 -5.62832200   -2.27903300    3.55533700
 H                 -4.88374400   -1.64968500    5.84398800
 Br                -3.67875100    3.29343100   -0.84058300
 C                 -5.10395700    2.51099900    0.32134100
 H                 -4.85969000    1.45253600    0.40267000
 H                 -6.03260500    2.64355600   -0.23579900
 C                 -5.14899200    3.19850200    1.68605400
 H                 -5.19269200    4.28482100    1.54059900
 H                 -4.22509000    2.96954700    2.22437400
 C                 -6.36035700    2.72663100    2.46761100
 C                 -6.23341600    1.82250900    3.52864000
 C                 -7.64267900    3.17374300    2.11426900
 C                 -7.36111800    1.37034500    4.21708100
 H                 -5.25065800    1.46996700    3.82005500
 C                 -8.77088900    2.72486300    2.80045000
 H                 -7.75447100    3.88520000    1.29786500
 C                 -8.63260000    1.81754500    3.85499800
 H                 -7.23694500    0.66389700    5.03328900
 H                 -9.75634200    3.08477200    2.51580900
 H                 -9.51055600    1.46564600    4.39050100

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