%nprocshared=24
%mem=115GB
%chk=NiBrHdppf_MI_styrene_ircf_opt_bb
#p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene)

F Br

0 1
 Ni                -0.09812500    1.49140800   -0.12647300
 Fe                 2.59109600    4.21337800   -1.76152500
 P                  1.38019900    2.66728100    1.07782300
 P                  0.97148500    1.31636900   -2.18010600
 C                  2.68428700    3.63194000    0.20830900
 C                  1.42148400    2.94325900   -2.84325000
 C                  0.08543900    0.46579600   -3.54152800
 C                 -0.66831700   -0.67222700   -3.21968000
 H                 -0.77476300   -0.96882600   -2.18013600
 C                 -1.30788400   -1.39693200   -4.22302000
 H                 -1.89517200   -2.27375600   -3.96439900
 C                 -1.21344300   -0.98246200   -5.55510300
 H                 -1.72115700   -1.54217600   -6.33608400
 C                 -0.47792800    0.15853700   -5.87853400
 H                 -0.41292700    0.49174500   -6.91102000
 C                  0.17261000    0.88169100   -4.87540800
 H                  0.73351200    1.77583400   -5.13197700
 C                  2.53006800    0.33106100   -2.11058500
 C                  3.32690400    0.08026500   -3.23868700
 H                  3.01536800    0.44570600   -4.21297300
 C                  4.50256400   -0.66134300   -3.12191200
 H                  5.11615300   -0.84215600   -4.00048800
 C                  4.88503900   -1.18365200   -1.88175600
 H                  5.79996400   -1.76343600   -1.79506600
 C                  4.07742700   -0.97595900   -0.76242100
 H                  4.35436200   -1.39230300    0.20245400
 C                  2.90433700   -0.22634000   -0.87952000
 H                  2.27663400   -0.06151900   -0.00826100
 C                  0.66363600    4.11322800   -2.48531800
 H                 -0.22671000    4.09928000   -1.87078000
 C                  1.31287200    5.24923800   -3.03985000
 H                  1.01112300    6.27915800   -2.90353600
 C                  2.46983700    4.80152900   -3.74654800
 H                  3.20005500    5.43215800   -4.23685600
 C                  2.53917400    3.38202600   -3.63357600
 H                  3.33397900    2.75569200   -4.01269200
 C                  3.81750500    3.14024000   -0.53354500
 H                  4.05995600    2.10590500   -0.72254700
 C                  4.53351000    4.25588300   -1.05487200
 H                  5.40671100    4.20013900   -1.69159600
 C                  3.85204000    5.44419600   -0.66190900
 H                  4.11561000    6.45468900   -0.94499800
 C                  2.71949300    5.06790800    0.11327500
 H                  1.98248500    5.74033900    0.52619200
 C                  0.45806900    4.03680500    1.89283300
 C                  1.02668600    4.78462600    2.93837100
 H                  2.01463000    4.53151800    3.31203600
 C                  0.32732700    5.85201600    3.49910500
 H                  0.77164600    6.42070000    4.31167400
 C                 -0.94037600    6.19116800    3.01333700
 H                 -1.48530700    7.02223300    3.45333700
 C                 -1.50548100    5.45693200    1.97101900
 H                 -2.49697700    5.70023000    1.60084900
 C                 -0.81344300    4.37922400    1.41356700
 H                 -1.27870000    3.78822900    0.62977600
 C                  2.30864800    1.84551000    2.45406500
 C                  1.73993100    1.72127900    3.73319200
 H                  0.79668900    2.20448400    3.95826000
 C                  2.38428300    0.99622000    4.73675600
 H                  1.92387100    0.91774700    5.71781100
 C                  3.60989700    0.37935900    4.48339100
 H                  4.11097300   -0.18584900    5.26432800
 C                  4.18915600    0.50024400    3.21887700
 H                  5.14903200    0.03489800    3.01023700
 C                  3.54533300    1.22367200    2.21442700
 H                  4.02067500    1.30188500    1.24574700
 H                  0.02849200   -1.04887800    0.67769900
 C                 -0.92488500    0.70695300    1.57336500
 C                 -0.96236700   -0.72707900    1.02865200
 H                 -0.15304400    0.76230000    2.34412000
 H                 -1.66385800   -0.83705600    0.19664400
 C                 -2.19805500    1.23719200    2.13011700
 C                 -3.46531800    0.83149800    1.66669600
 C                 -2.17120500    2.15733800    3.19553600
 C                 -4.63706200    1.33192300    2.23093500
 H                 -3.53479700    0.13056000    0.84403900
 C                 -3.33967000    2.66958200    3.75572000
 H                 -1.21479800    2.49302500    3.58229100
 C                 -4.58449700    2.25991400    3.27445600
 H                 -5.59810300    1.00017000    1.84575300
 H                 -3.27456200    3.38643300    4.57079000
 H                 -5.50032300    2.65291100    3.70854100
 H                 -1.26301900   -1.42996900    1.82165000
 Br                -2.21888900    1.86179300   -1.26614200

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