%nprocshared=28
%mem=115GB
%chk=Nidppf2_Br_HA_optt_scanCBr_oss_s31_ossts_bbt
#p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene) guess=(read,mix)

TS CD Br singlet

0 1
 Ni                -0.65151600    2.08722300    0.04346300
 Fe                -3.66002400    0.34780800    3.46812700
 Fe                 1.91226900    2.01612100   -3.14254000
 P                 -4.49826300    3.42998300    1.90133800
 P                 -2.01389800    0.23210400    0.31576600
 P                  1.53529000    1.40788400    0.20453500
 P                 -1.03771600    3.28636400   -1.81329200
 C                 -4.88432000    2.02030600    3.01405500
 C                 -5.49916600    0.78233000    2.62235400
 H                 -5.79245800    0.51669900    1.61747700
 C                 -5.65566500   -0.03154700    3.78182300
 H                 -6.06391000   -1.03391000    3.79997300
 C                 -5.10481200    0.67366300    4.89417200
 H                 -5.02124100    0.30334400    5.90786800
 C                 -4.61916600    1.92883200    4.41952400
 H                 -4.12649200    2.68799400    5.01131100
 C                 -2.18882900   -0.18979700    2.09073500
 C                 -1.61882800    0.59017300    3.14569100
 H                 -1.12185600    1.53353800    2.99539100
 C                 -1.84552600   -0.07361600    4.38011900
 H                 -1.55496300    0.29395200    5.35491700
 C                 -2.56148700   -1.27817500    4.10455500
 H                 -2.92945100   -1.98405000    4.83844400
 C                 -2.78122700   -1.34930900    2.69856100
 H                 -3.31955800   -2.13141400    2.18315700
 C                  2.16494000    0.90575600   -1.43580700
 C                  3.43579600    1.16751700   -2.05063100
 H                  4.23730800    1.74173100   -1.60724500
 C                  3.41971600    0.61392100   -3.36466300
 H                  4.21183600    0.69889900   -4.09750300
 C                  2.14872700   -0.00349500   -3.56975400
 H                  1.80983500   -0.47753200   -4.48162000
 C                  1.37798500    0.17362700   -2.38652800
 H                  0.37015800   -0.17330900   -2.21666500
 C                  0.38164700    3.38885900   -2.98003500
 C                  1.64629200    3.99336400   -2.66499900
 H                  1.92015300    4.42474800   -1.71503900
 C                  2.49660900    3.88685100   -3.80248500
 H                  3.52890900    4.20811700   -3.85101600
 C                  1.77446600    3.21137800   -4.83044800
 H                  2.15980200    2.92922500   -5.80170300
 C                  0.47323800    2.91317100   -4.33187100
 H                 -0.30218000    2.38123800   -4.86317600
 C                 -4.61958100    4.87630700    3.06012200
 C                 -5.63422800    5.02140900    4.01984800
 H                 -6.36834700    4.23118600    4.14986200
 C                 -5.71214200    6.17266200    4.80288800
 H                 -6.50156200    6.26988500    5.54407600
 C                 -4.78406100    7.20483300    4.62909300
 H                 -4.84878400    8.10339800    5.23725700
 C                 -3.77739700    7.07665200    3.67165200
 H                 -3.04960300    7.87184200    3.53131000
 C                 -3.69369000    5.91679600    2.89465200
 H                 -2.88784200    5.80625700    2.17542500
 C                 -6.11019600    3.68523500    1.00841800
 C                 -6.04994900    4.48710500   -0.14412500
 H                 -5.09983000    4.90794600   -0.46110900
 C                 -7.19184100    4.73441800   -0.90704200
 H                 -7.12161400    5.35664600   -1.79586500
 C                 -8.41558500    4.17050300   -0.53766400
 H                 -9.30455900    4.34959100   -1.13683400
 C                 -8.48862700    3.37585600    0.60859100
 H                 -9.43769200    2.93664100    0.90623800
 C                 -7.34794900    3.14154600    1.37947900
 H                 -7.42294300    2.51815800    2.26468900
 C                 -1.34844000   -1.35808700   -0.37218100
 C                 -1.66660600   -1.74261200   -1.68792300
 H                 -2.38064600   -1.16132800   -2.26036000
 C                 -1.10302000   -2.88433300   -2.25663300
 H                 -1.36700400   -3.16443500   -3.27358800
 C                 -0.21529400   -3.67113000   -1.51804200
 H                  0.22332500   -4.56286600   -1.95803300
 C                  0.09482100   -3.30663600   -0.20775600
 H                  0.78171000   -3.90658800    0.38138500
 C                 -0.46267700   -2.15928300    0.36165400
 H                 -0.20033200   -1.89327100    1.37925000
 C                 -3.75733800    0.12401300   -0.30137400
 C                 -4.46835900   -1.08927000   -0.30610100
 H                 -3.98018800   -2.00562700    0.00893300
 C                 -5.79335400   -1.13517900   -0.73528100
 H                 -6.33056900   -2.08038000   -0.72804300
 C                 -6.42561100    0.03090400   -1.18057000
 H                 -7.45842500   -0.00133900   -1.51736000
 C                 -5.72476500    1.23532300   -1.19454800
 H                 -6.20535400    2.14380700   -1.53839200
 C                 -4.39890300    1.28012300   -0.75291200
 H                 -3.85793600    2.21772300   -0.75682000
 C                  1.97894400   -0.06829300    1.22690000
 C                  1.53913800   -0.09545700    2.55885100
 H                  1.02055100    0.75983900    2.97538900
 C                  1.76326300   -1.21627100    3.35742400
 H                  1.40171500   -1.21807200    4.38053000
 C                  2.45173800   -2.31862900    2.84322200
 H                  2.62331300   -3.19404000    3.46443400
 C                  2.92388000   -2.28636800    1.52939400
 H                  3.46818200   -3.13556200    1.12342000
 C                  2.68401700   -1.17120100    0.72335900
 H                  3.03055000   -1.16954700   -0.30503100
 C                  2.85762500    2.59458500    0.73943300
 C                  2.60426500    3.97214000    0.70890200
 H                  1.62055400    4.32175600    0.41994200
 C                  3.58788100    4.88881700    1.08666100
 H                  3.36698700    5.95281500    1.06387000
 C                  4.84127300    4.43834300    1.50695900
 H                  5.60545700    5.14942400    1.80974700
 C                  5.10534200    3.06634500    1.54298600
 H                  6.07758100    2.70643500    1.87049700
 C                  4.12000600    2.15188900    1.16524000
 H                  4.33195700    1.08780100    1.21142400
 C                 -1.53221100    5.06024700   -1.69428800
 C                 -1.12411400    6.03920200   -2.61215300
 H                 -0.44225800    5.77929800   -3.41582900
 C                 -1.59737500    7.34898900   -2.50471500
 H                 -1.26999800    8.09964500   -3.21966400
 C                 -2.49556800    7.69100900   -1.49135800
 H                 -2.86798500    8.70917800   -1.41288800
 C                 -2.91235100    6.71979500   -0.57731900
 H                 -3.61003600    6.97709500    0.21508300
 C                 -2.42381600    5.41505600   -0.67093700
 H                 -2.72802700    4.66301300    0.05065000
 C                 -2.34063800    2.63392500   -2.96096200
 C                 -2.22259600    1.30526900   -3.39851600
 H                 -1.35276300    0.72737900   -3.10694300
 C                 -3.20326800    0.72481400   -4.20090900
 H                 -3.09039400   -0.30489600   -4.53135100
 C                 -4.33614600    1.45830200   -4.56272600
 H                 -5.11213300    1.00209200   -5.17111200
 C                 -4.46496600    2.77902500   -4.13166200
 H                 -5.34297800    3.35829200   -4.40611300
 C                 -3.47201400    3.36735800   -3.34391300
 H                 -3.58950900    4.39580400   -3.01942900
 C                 -1.13355600    4.04071100    4.18673700
 H                 -1.85643400    4.84822100    4.13623500
 H                 -1.58285800    3.07640400    4.41424000
 C                  0.16290600    4.37389200    4.88028300
 H                  0.67716300    5.16838400    4.32484200
 H                 -0.07633900    4.80633400    5.86879800
 C                  1.09459000    3.19904700    5.08677700
 C                  0.76082600    2.19467500    6.00773100
 C                  2.31049700    3.09843600    4.39989500
 C                  1.62727100    1.12864600    6.25358100
 H                 -0.18054200    2.26342000    6.55029900
 C                  3.18286000    2.03579700    4.64710000
 H                  2.57629600    3.85150100    3.66367100
 C                  2.84848400    1.05242500    5.57859100
 H                  1.35476200    0.36511700    6.97844800
 H                  4.11649700    1.97585200    4.09681500
 H                  3.52560300    0.22329800    5.76449700
 Br                -0.62948600    3.81094000    1.86286100
 
Ni Fe Br P C H 0
6-311+G(d,p)
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