%nprocshared=24
%mem=115GB
%chk=NiBrRdppf_bb_m06
#p M06/genecp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene)

11 Br

0 1
 Ni                -0.50130100    0.53580000   -0.03780400
 Fe                 2.16556300    3.26518000   -2.06301900
 P                  1.17656400    1.96440200    0.87572200
 P                  0.14374500    0.50816200   -2.15197100
 C                  2.51753800    2.73314700   -0.12873600
 C                  0.67658300    2.12171600   -2.81365900
 C                 -0.97501500   -0.03453200   -3.51961300
 C                 -1.05034000   -1.37940000   -3.91359300
 H                 -0.43332300   -2.12543100   -3.42272500
 C                 -1.90524800   -1.76902800   -4.94531600
 H                 -1.95223500   -2.81448800   -5.23648500
 C                 -2.69871700   -0.82231800   -5.59565400
 H                 -3.36364100   -1.12657000   -6.39921500
 C                 -2.64115300    0.51627100   -5.20131800
 H                 -3.26047300    1.25901300   -5.69650200
 C                 -1.78768200    0.90801900   -4.16889200
 H                 -1.74672400    1.95357200   -3.87940000
 C                  1.58378700   -0.62545700   -2.32229300
 C                  2.20033300   -0.88955300   -3.55590700
 H                  1.78315200   -0.47657400   -4.46916100
 C                  3.33089100   -1.70403300   -3.61973300
 H                  3.80309900   -1.89718500   -4.57915100
 C                  3.84969000   -2.27797500   -2.45477600
 H                  4.73052900   -2.91198600   -2.50743300
 C                  3.22208000   -2.05081700   -1.22856400
 H                  3.60546900   -2.50779800   -0.32056900
 C                  2.09151200   -1.23331100   -1.16340200
 H                  1.60318300   -1.06145700   -0.20749800
 C                  0.14092500    3.36799900   -2.33150200
 H                 -0.55849300    3.46986500   -1.51312600
 C                  0.75666800    4.43008800   -3.05196200
 H                  0.60254600    5.48611100   -2.87501600
 C                  1.66488200    3.85849800   -3.99225200
 H                  2.32253900    4.40578700   -4.65476500
 C                  1.61409000    2.44135000   -3.85694200
 H                  2.22549700    1.73568900   -4.39945000
 C                  3.42112800    2.04614300   -1.01589400
 H                  3.46483000    0.98061600   -1.18224800
 C                  4.19502200    3.01532800   -1.71590900
 H                  4.92465300    2.80138200   -2.48576900
 C                  3.78492500    4.30824300   -1.27939300
 H                  4.14858800    5.25476400   -1.65708900
 C                  2.76300300    4.14085100   -0.30193300
 H                  2.21838600    4.93642200    0.18424900
 C                  0.43040900    3.46378200    1.63254500
 C                  1.15452900    4.29481800    2.50090000
 H                  2.16726400    4.02516500    2.78667500
 C                  0.57948100    5.46385500    3.00098000
 H                  1.14683000    6.09787800    3.67705800
 C                 -0.72261300    5.81542200    2.63475400
 H                 -1.17025300    6.72529500    3.02557000
 C                 -1.45226800    4.98884200    1.77743800
 H                 -2.47214900    5.24645300    1.50576200
 C                 -0.88123800    3.81442400    1.28531500
 H                 -1.46541100    3.14216000    0.66420600
 C                  2.12953700    1.15433500    2.23370800
 C                  1.69799700    1.23157100    3.56697300
 H                  0.81978100    1.81398000    3.81794100
 C                  2.38366400    0.54745100    4.57118100
 H                  2.03624000    0.61943900    5.59818800
 C                  3.49940700   -0.23220500    4.26085200
 H                  4.02818300   -0.76721400    5.04513200
 C                  3.93040400   -0.32152800    2.93627100
 H                  4.79921600   -0.92350500    2.68241200
 C                  3.25085000    0.36643700    1.92991800
 H                  3.60643400    0.28414100    0.90946400
 Br                -1.40333100    0.47710500    2.20009800
 C                 -1.86585100   -0.79513200   -0.53636800
 H                 -1.59245900   -1.42222300   -1.39191200
 H                 -1.95004800   -1.45197400    0.33310300
 C                 -3.19710800   -0.08329600   -0.80915200
 H                 -3.08785700    0.60856000   -1.65419000
 H                 -3.45893600    0.51488200    0.06994900
 C                 -4.29785700   -1.07874900   -1.11065900
 C                 -4.64730700   -1.39355800   -2.43021700
 C                 -4.95048600   -1.75152300   -0.06722800
 C                 -5.62369600   -2.35372600   -2.70335200
 H                 -4.14790400   -0.88113700   -3.24722600
 C                 -5.92765700   -2.71062100   -0.33580700
 H                 -4.68267100   -1.51705300    0.96092100
 C                 -6.26830000   -3.01654100   -1.65670700
 H                 -5.88218900   -2.58196400   -3.73510000
 H                 -6.42610400   -3.21889100    0.48623200
 H                 -7.03024600   -3.76306700   -1.86670100

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