%nprocshared=24
%mem=110GB
%chk=NidppfPptol3_BrR_bb_m06
#p M06/genecp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene)

Ni(dppf)(P(p-tol)3)(BrR) - bb 

0 1
 Ni                -1.23899800    1.16559700   -0.01280500
 Fe                 1.94285600    3.02649600   -1.89539900
 P                  0.02388300    2.61132900    0.96935500
 P                 -0.37281500    0.50683300   -1.89732600
 C                  1.59650700    3.12685800    0.13990500
 C                  0.61564700    1.75039100   -2.82007800
 C                 -1.41071800   -0.21412000   -3.25474800
 C                 -1.83917000   -1.54995700   -3.17846200
 H                 -1.47814100   -2.18877500   -2.37802700
 C                 -2.72017000   -2.07512700   -4.12182200
 H                 -3.03881300   -3.11099600   -4.04061600
 C                 -3.20315100   -1.27043300   -5.15670000
 H                 -3.89384200   -1.67762600   -5.89062200
 C                 -2.79344700    0.06183900   -5.23872000
 H                 -3.15925000    0.69730100   -6.04145800
 C                 -1.90323800    0.58513000   -4.29809500
 H                 -1.58390400    1.61927300   -4.38470800
 C                  0.88061900   -0.83074500   -1.62684500
 C                  1.41905000   -1.59737600   -2.67278800
 H                  1.07608600   -1.43419600   -3.69054100
 C                  2.37975600   -2.57644600   -2.41384500
 H                  2.78743400   -3.16261200   -3.23355700
 C                  2.81374700   -2.80586100   -1.10458400
 H                  3.56020900   -3.57027100   -0.90454500
 C                  2.27687700   -2.05719800   -0.05527400
 H                  2.59309300   -2.23903200    0.96839400
 C                  1.31505300   -1.07949300   -0.31649200
 H                  0.87936100   -0.51288100    0.50173600
 C                  0.20252200    3.11723500   -2.97870900
 H                 -0.72328400    3.53090300   -2.60750700
 C                  1.22874900    3.82630800   -3.66799100
 H                  1.22522400    4.88389000   -3.89736500
 C                  2.28979800    2.91056300   -3.93542600
 H                  3.23913100    3.15304200   -4.39566700
 C                  1.91512100    1.63537300   -3.41881400
 H                  2.52938500    0.74614400   -3.41687600
 C                  2.66374700    2.21124600   -0.15431400
 H                  2.66002600    1.15171900    0.05819200
 C                  3.70365100    2.92441200   -0.81829200
 H                  4.61836700    2.49482800   -1.20577600
 C                  3.28934100    4.28296900   -0.95136300
 H                  3.83425300    5.07014500   -1.45646500
 C                  1.99855700    4.41052800   -0.35633500
 H                  1.40133200    5.31060000   -0.32415100
 C                 -0.69376700    4.28524000    1.31664500
 C                 -0.75574300    4.87660800    2.58669900
 H                 -0.37814900    4.34271000    3.45278300
 C                 -1.28440700    6.16146000    2.74897700
 H                 -1.32114600    6.60389600    3.74131500
 C                 -1.75376000    6.87767800    1.64661800
 H                 -2.15648300    7.87861800    1.77380700
 C                 -1.71994900    6.28744800    0.37905900
 H                 -2.09315500    6.82948400   -0.48649700
 C                 -1.21325400    4.99766900    0.21976500
 H                 -1.20704100    4.54060600   -0.76471400
 C                  0.75133000    2.07511800    2.58870400
 C                  0.31441300    0.86426900    3.14141800
 H                 -0.45197900    0.29570200    2.62745700
 C                  0.86432800    0.37972700    4.33046000
 H                  0.51183400   -0.56633000    4.73317200
 C                  1.85957400    1.10810900    4.98333700
 H                  2.29102000    0.73670200    5.90943700
 C                  2.30949400    2.31586000    4.43783900
 H                  3.09092300    2.88147200    4.93913900
 C                  1.76613000    2.79212200    3.24473500
 H                  2.13319200    3.72051500    2.81509700
 P                 -2.84793900    0.00096400    0.86164000
 C                 -3.90965400    0.70858000    2.20251700
 C                 -3.32344400    1.66243700    3.04661900
 C                 -5.22644000    0.30675000    2.46516500
 C                 -4.01936600    2.17321700    4.13935600
 H                 -2.31535200    2.00534200    2.83416300
 C                 -5.92568200    0.83776800    3.54879600
 H                 -5.70994000   -0.42380100    1.82363400
 C                 -5.33404800    1.77208500    4.40880300
 H                 -3.54386900    2.91395600    4.77812400
 H                 -6.94981900    0.51920800    3.73218300
 C                 -4.06935700   -0.72730800   -0.31285500
 C                 -4.31854000   -0.01101400   -1.49288400
 C                 -4.72891900   -1.94854300   -0.11991300
 C                 -5.22401300   -0.48234900   -2.43696900
 H                 -3.76439500    0.90096100   -1.68507300
 C                 -5.61904800   -2.43045200   -1.08298200
 H                 -4.53819000   -2.53217600    0.77692200
 C                 -5.88205000   -1.70651300   -2.25264300
 H                 -5.38201700    0.08368500   -3.35124000
 H                 -6.11343700   -3.38672200   -0.92401100
 C                 -2.15695600   -1.49883100    1.69997800
 C                 -2.24151300   -1.72560100    3.08025100
 C                 -1.40661600   -2.40044200    0.92636500
 C                 -1.58030300   -2.80980900    3.66504500
 H                 -2.81925300   -1.05388300    3.70704100
 C                 -0.75691700   -3.48135400    1.51220200
 H                 -1.31675500   -2.23776100   -0.14228300
 C                 -0.82330900   -3.70087600    2.89682300
 H                 -1.66038700   -2.96426300    4.73928900
 H                 -0.17290200   -4.15405400    0.88782000
 Br                -3.58188900    3.57627600   -2.70036100
 C                 -4.53391300    4.28028200   -1.08640600
 H                 -4.00090200    5.19023700   -0.81133000
 H                 -5.53835800    4.52917900   -1.43182300
 C                 -4.54862000    3.27035300    0.05782300
 H                 -5.04197300    2.34939000   -0.26417700
 H                 -3.52004800    3.00762500    0.33145300
 C                 -5.28754900    3.89416200    1.22169700
 C                 -6.66069200    3.68439200    1.39865900
 C                 -4.61816600    4.75395800    2.10135600
 C                 -7.35371000    4.32993100    2.42439400
 H                 -7.18696400    3.00497800    0.73192400
 C                 -5.30657300    5.40399400    3.12456100
 H                 -3.55077100    4.90043400    1.98822900
 C                 -6.67973400    5.20008900    3.28503600
 H                 -8.41869300    4.15347100    2.55170100
 H                 -4.76749700    6.06629600    3.79728400
 H                 -7.22001400    5.70971300    4.07894600
 C                 -6.80833600   -2.23997100   -3.31926400
 H                 -6.24797200   -2.48612100   -4.23095200
 H                 -7.32815700   -3.14602700   -2.99092800
 H                 -7.56538600   -1.49774800   -3.60016400
 C                 -0.08010300   -4.85403000    3.52894600
 H                 -0.38340400   -5.00733600    4.56985800
 H                 -0.25526800   -5.78965500    2.98450700
 H                  1.00376800   -4.67745700    3.52246300
 C                 -6.10413900    2.36538900    5.56297000
 H                 -6.58801700    3.30066700    5.25612300
 H                 -6.88722000    1.68609400    5.91731600
 H                 -5.44587000    2.59773000    6.40767300

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






















