%nprocshared=36
%mem=185GB
%chk=NiBrdppfPMe3+rad_ts_fromPCy3_t_f_f2_uf_bbt_m06
#p M06/genecp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp scrf(smd,solvent=benzene)

NiBr(dppf)(PMe3) + PhCH2CH2 radical from PCy3 ts - triplet sp - opt with core fixed - unfix all except Ni-C - oss ts - bbt m06

0 3
 Ni                 0.61333500   -0.31582200    0.09269100
 Fe                 2.79946700    3.38701200   -0.46327900
 P                  0.58031300    1.67433900    1.44284900
 P                  1.21770400    0.67363800   -1.89728800
 C                  2.10675700    2.66454800    1.31029500
 C                  1.93785000    2.36715500   -2.01589000
 C                 -0.22478000    0.83958800   -3.04274600
 C                 -1.37019200    0.08073400   -2.76045800
 H                 -1.33922400   -0.61847300   -1.93088600
 C                 -2.52676200    0.22037400   -3.52614900
 H                 -3.39576800   -0.39093600   -3.30306200
 C                 -2.55065100    1.12044700   -4.59351000
 H                 -3.45022900    1.23166100   -5.19328100
 C                 -1.41372400    1.87647600   -4.89071000
 H                 -1.42830500    2.58051000   -5.71873400
 C                 -0.25869900    1.74189100   -4.11765200
 H                  0.60887400    2.35694500   -4.33732800
 C                  2.53782900   -0.20404500   -2.83580300
 C                  3.53714400   -0.83369000   -2.07982400
 H                  3.46546200   -0.84311400   -0.99468900
 C                  4.59497900   -1.48239000   -2.72057500
 H                  5.35945300   -1.97467600   -2.12559800
 C                  4.65857000   -1.51357500   -4.11575800
 H                  5.47537500   -2.02948200   -4.61354300
 C                  3.66623800   -0.88261400   -4.87173800
 H                  3.71103900   -0.90483300   -5.95757900
 C                  2.61351100   -0.22272900   -4.23522200
 H                  1.84483100    0.26150000   -4.82940200
 C                  1.26381400    3.62006200   -1.80301200
 H                  0.22571100    3.74109000   -1.53363200
 C                  2.20775400    4.67298700   -1.97464500
 H                  2.00799600    5.72715200   -1.83286100
 C                  3.47053700    4.09082000   -2.29280400
 H                  4.40163700    4.62331200   -2.43604900
 C                  3.30750300    2.67628300   -2.32664800
 H                  4.08676000    1.95051300   -2.50842900
 C                  3.39155000    2.08951700    1.01588300
 H                  3.57167700    1.03325500    0.87109400
 C                  4.33788200    3.14616300    0.91234600
 H                  5.38109900    3.03394100    0.64798100
 C                  3.65890600    4.37968900    1.14400800
 H                  4.09400500    5.36887100    1.08315400
 C                  2.28706500    4.08982100    1.39333900
 H                  1.50928000    4.82287500    1.54603100
 C                 -0.75267500    2.86948600    0.99127300
 C                 -1.01092800    4.05966500    1.69191000
 H                 -0.45148700    4.28849600    2.59404000
 C                 -1.99880100    4.94129300    1.25068800
 H                 -2.18592800    5.85979000    1.80076300
 C                 -2.74834100    4.64457100    0.10758500
 H                 -3.51358500    5.33595400   -0.23509200
 C                 -2.51857000    3.45241700   -0.58163600
 H                 -3.09744100    3.20209800   -1.46670600
 C                 -1.53293600    2.57123000   -0.13401400
 H                 -1.35875000    1.64189500   -0.66316000
 C                  0.39709200    1.49481000    3.27170600
 C                 -0.81076500    1.73306600    3.94667500
 H                 -1.66814900    2.13137900    3.41494400
 C                 -0.92533500    1.47526100    5.31471200
 H                 -1.86896500    1.66665400    5.81919000
 C                  0.16570200    0.97784700    6.02838800
 H                  0.07596600    0.77330400    7.09193600
 C                  1.37471700    0.74738600    5.36714400
 H                  2.23067000    0.35927900    5.91226500
 C                  1.49237700    1.00150500    4.00119200
 H                  2.42691600    0.78900700    3.49539400
 P                 -1.31336700   -1.19736100    1.10107400
 Br                 2.48932400   -1.38594400    1.56662600
 C                  0.84493700   -2.58161200   -1.18254500
 H                  0.04719700   -3.00464800   -0.58727300
 H                  1.80199800   -2.58287900   -0.67434000
 C                  0.89411400   -3.03866900   -2.62123600
 H                  1.69621500   -2.53058200   -3.15789200
 H                  1.21667900   -4.09787300   -2.57268100
 C                 -0.37697700   -2.98954000   -3.44363800
 C                 -1.56106800   -3.59068200   -2.99431400
 C                 -0.38078400   -2.38214300   -4.70548100
 C                 -2.72264200   -3.55792600   -3.76765000
 H                 -1.56961100   -4.10159900   -2.03583600
 C                 -1.53591200   -2.35446300   -5.48823500
 H                  0.53065400   -1.91697400   -5.06995200
 C                 -2.71480900   -2.93587000   -5.01940400
 H                 -3.62988300   -4.03075400   -3.39917300
 H                 -1.51729900   -1.86540000   -6.45859300
 H                 -3.61755400   -2.91108800   -5.62419600
 C                 -0.95238200   -1.81414300    2.80273000
 H                 -0.13504800   -2.53743500    2.73599600
 H                 -0.60470700   -0.99071100    3.42908100
 H                 -1.83843100   -2.27461200    3.25576500
 C                 -2.23650900   -2.65590000    0.41406000
 H                 -2.52809200   -2.46877900   -0.62311500
 H                 -1.61163700   -3.55291500    0.44113700
 H                 -3.13401000   -2.84754800    1.01314200
 C                 -2.77846500   -0.09453200    1.38507600
 H                 -2.48260900    0.82255400    1.89314100
 H                 -3.21660700    0.18380700    0.42141600
 H                 -3.53532200   -0.60821500    1.98915200

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