%mem=104GB
%nprocshared=24
%chk=BS1-Ni_III_dtbbpy_Ph_Cl_THF_Pl-TS-C2.chk
#P UB3LYP/GenECP OPT=(TS,CalcFC,NoEigen,MaxCycle=100,MaxStep=10) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

Ni(II)(dtbbpy)(Ph)(Cl)(THF): CH activation of TS

1 2
 Ni                 1.49110400   -0.48733700    0.58577200
 C                 -0.92683200    1.00901100    0.16401400
 C                  0.84517900    2.49966500    0.20588200
 C                 -1.82298000    2.04728800   -0.05610600
 C                 -0.00023400    3.58210500   -0.00851200
 H                  1.90656500    2.64875500    0.33275900
 C                 -1.37503500    3.37388800   -0.15486700
 H                 -2.87963300    1.82883200   -0.14305200
 H                  0.43125400    4.57337100   -0.05312300
 C                 -1.33620600   -0.40221600    0.32063500
 C                 -2.64170200   -0.86067200    0.19748300
 C                 -2.94462000   -2.21885800    0.38282100
 H                 -3.43176700   -0.16300600   -0.04596900
 C                 -0.58905000   -2.55538800    0.78956800
 C                 -1.87627000   -3.06911700    0.69091800
 H                  0.26136000   -3.19163300    1.00533900
 H                 -2.02190500   -4.12932000    0.85025900
 C                  1.90840700   -1.45032600   -1.01636000
 C                  2.59903900   -2.65536000   -0.97716800
 C                  1.37015700   -0.94323600   -2.19474900
 C                  2.74838600   -3.38046100   -2.16793200
 C                  1.52815700   -1.67752100   -3.37562800
 C                  2.21573600   -2.89360600   -3.36196100
 H                  3.28787100   -4.32353400   -2.15133300
 H                  1.11043400   -1.29338200   -4.30231900
 N                  0.40768800    1.23716200    0.27784400
 N                 -0.32733000   -1.25467600    0.61567400
 H                  0.83980800    0.00415400   -2.21038400
 H                  2.33790700   -3.45825900   -4.28162400
 H                  3.01990700   -3.04075700   -0.05391100
 C                 -2.37430400    4.50400600   -0.39446100
 C                 -4.38711800   -2.70246400    0.23901500
 C                 -3.12312700    4.23639100   -1.71841200
 H                 -2.42788100    4.20433300   -2.56484000
 H                 -3.67346400    3.29036600   -1.69118900
 H                 -3.84559600    5.03968300   -1.90038100
 C                 -3.38452200    4.52793700    0.77372600
 H                 -3.94287100    3.58897300    0.84788600
 H                 -2.87710900    4.70071800    1.72946100
 H                 -4.10669700    5.33725800    0.61857700
 C                 -1.68474200    5.87328700   -0.48209000
 H                 -1.16160100    6.12522000    0.44703600
 H                 -0.96466900    5.91395400   -1.30711300
 H                 -2.43847100    6.64734500   -0.65920000
 C                 -4.86860200   -2.40163900   -1.19782800
 H                 -4.84030600   -1.32969600   -1.42006100
 H                 -4.24836900   -2.92064800   -1.93733300
 H                 -5.90263500   -2.74332600   -1.31825400
 C                 -5.27403500   -1.94227500    1.24967600
 H                 -4.94065300   -2.11986700    2.27824600
 H                 -5.26578800   -0.86241400    1.06826400
 H                 -6.30965800   -2.28884300    1.16138400
 C                 -4.51953700   -4.20980900    0.50160500
 H                 -3.92888700   -4.80100800   -0.20714700
 H                 -4.20698700   -4.47388900    1.51809000
 H                 -5.56756900   -4.50572400    0.38828300
 O                  3.52770100    1.09013600    1.55500700
 C                  3.47486100    0.12866500    0.51961800
 C                  3.77136000    0.87249700   -0.79316800
 C                  4.78259600    1.92538000   -0.30551700
 C                  4.33843300    2.22189600    1.13409400
 H                  4.28760400   -0.61619400    0.63529900
 H                  2.87734000    1.34307900   -1.20810100
 H                  4.18027900    0.20083200   -1.54868600
 H                  4.78013700    2.82346800   -0.92895600
 H                  5.79354000    1.50660800   -0.31167100
 H                  3.72942200    3.12746400    1.21923600
 H                  5.17979100    2.30545300    1.82859700
 H                  2.97036900   -1.00369200    1.42114100
 Cl                 2.51373600   -1.97247800    2.58898300

H C N O Cl 0
6-31G*
****
Ni 0
SDD
****

Ni 0
SDD


