%mem=104GB
%nprocshared=24
%chk=BS1-Ni_I_dtbbpy_Ph-THF-TS.chk
#P UB3LYP/GenECP SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ  Stable=Opt

Ni(I)(dtbbpy)(Ph) - THF: CH activation TS

0 2
 Ni                -1.44238500   -0.64196200   -0.08361800
 C                  0.77853700    1.09636000   -0.16761900
 C                 -1.17417300    2.33497200   -0.31635500
 C                  1.53183100    2.25412600   -0.01871900
 C                 -0.47301600    3.53060700   -0.19077000
 H                 -2.25152800    2.32425900   -0.42419300
 C                  0.91565400    3.51466700   -0.02727400
 H                  2.60352800    2.17526800    0.11234700
 H                 -1.03060300    4.45789700   -0.21511700
 C                  1.35329500   -0.26212700   -0.22128600
 C                  2.71177000   -0.52996000   -0.33460100
 C                  3.16832100   -1.84942000   -0.48015900
 H                  3.41722700    0.29151200   -0.33655500
 C                  0.84522500   -2.51702500   -0.40677400
 C                  2.19097500   -2.84836700   -0.53565000
 H                  0.06270700   -3.26673500   -0.46679700
 H                  2.45214300   -3.88871700   -0.67950200
 C                 -3.18843200   -0.02028000   -0.45210500
 C                 -4.06918400    0.55605100    0.47479900
 C                 -3.57197600   -0.03606100   -1.80381400
 C                 -5.28812400    1.11047000    0.06583000
 C                 -4.78865700    0.51673400   -2.21753500
 C                 -5.65164300    1.09447300   -1.28247700
 H                 -5.95250000    1.55619300    0.80330200
 H                 -5.06379500    0.49002100   -3.26969900
 N                 -0.57319000    1.13890000   -0.30471800
 N                  0.43108000   -1.25717100   -0.21899000
 H                 -2.91929300   -0.48868900   -2.54798800
 H                 -6.59851300    1.52281200   -1.60130900
 H                 -3.80025400    0.58675700    1.52757000
 C                  1.75950600    4.77851900    0.13887900
 C                  4.66636000   -2.13134600   -0.59741100
 C                  2.48899000    4.71486200    1.49838200
 H                  1.77283000    4.65959600    2.32611800
 H                  3.15314600    3.84661800    1.56377500
 H                  3.09908700    5.61511200    1.63393000
 C                  2.79877800    4.83953000   -1.00181200
 H                  3.47012200    3.97448500   -0.98789800
 H                  2.30644700    4.87316800   -1.98025700
 H                  3.41155500    5.74197800   -0.89629300
 C                  0.90408400    6.05340800    0.09681500
 H                  0.37758300    6.15843200   -0.85832600
 H                  0.16313400    6.07235000    0.90382800
 H                  1.55081100    6.92878500    0.21823500
 C                  5.37616200   -1.59033900    0.66259800
 H                  5.23569500   -0.51055500    0.77791900
 H                  4.99921100   -2.08159400    1.56696500
 H                  6.45275400   -1.78299300    0.59315600
 C                  5.21365500   -1.41024700   -1.84856800
 H                  4.71910800   -1.77226000   -2.75695600
 H                  5.06776000   -0.32642400   -1.79115100
 H                  6.28865500   -1.60046300   -1.94528400
 C                  4.96268800   -3.63312400   -0.72397400
 H                  4.60054300   -4.19323900    0.14547900
 H                  4.51014200   -4.06296100   -1.62438500
 H                  6.04515500   -3.78523500   -0.79132000
 O                 -1.83022200   -0.60512700    2.37056900
 C                 -2.09665900   -1.68884700    1.51810400
 C                 -1.31735000   -2.86828700    2.08889600
 C                 -0.11874200   -2.22873900    2.81672300
 C                 -0.54218300   -0.76231300    3.01277800
 H                 -3.17196800   -1.83128000    1.46433500
 H                 -1.04588600   -3.60503700    1.33527900
 H                 -1.97696300   -3.36788800    2.80923100
 H                  0.79235900   -2.29169200    2.21882100
 H                  0.07681900   -2.72016800    3.77321800
 H                  0.16524800   -0.05572200    2.56492500
 H                 -0.69010000   -0.48975600    4.06119900
 H                 -2.02087600   -2.03054400   -0.14047600

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

Ni 0
SDD

--link1--
%mem=104GB
%nprocshared=24
%chk=BS1-Ni_I_dtbbpy_Ph-THF-TS.chk
#P UB3LYP/GenECP OPT=(TS,CalcFC,NoEigen,MaxCycle=100) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ Geom=Check Guess=Read

Ni(I)(dtbbpy)(Ph) - THF: CH activation TS

0 2

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

Ni 0
SDD


