%mem=98GB
%nprocshared=24
%chk=BS1-Ni_III_dtbbpy_Ph_rTHF-REts-N1.chk
#P UB3LYP/GenECP OPT=(TS,CalcFC,NoEigen,MaxCycle=100) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ SCF=XQC

[NiIII(dtbbpy)(Ph)Cl(rTHF)] TS Optimization for reductive elimination

1 2
 Ni                 1.41918500   -0.27768600   -0.18428300
 C                 -1.22559400    0.76451800   -0.08584700
 C                  0.34562000    2.46413000   -0.22128600
 C                 -2.25581300    1.69749300   -0.00629200
 C                 -0.63947200    3.44304700   -0.14712700
 H                  1.39640700    2.72328600   -0.31328100
 C                 -1.98535400    3.07311900   -0.03410100
 H                 -3.27899200    1.35390400    0.08223200
 H                 -0.33881300    4.48267500   -0.18001600
 C                 -1.43389900   -0.70226900   -0.05493200
 C                 -2.68692800   -1.31083200   -0.02729900
 C                 -2.80413300   -2.70780800    0.01159900
 H                 -3.57963300   -0.69779500   -0.03724700
 C                 -0.39073300   -2.76720700   -0.01518700
 C                 -1.60966300   -3.43837800    0.02015200
 H                  0.55011700   -3.31052400   -0.00663900
 H                 -1.60754500   -4.52045000    0.05556400
 C                  3.29908512    0.56905038   -0.05767585
 C                  3.78584212    1.43043838   -1.10219485
 C                  3.75500312    0.89228638    1.26456315
 C                  4.58611012    2.53325938   -0.83248685
 C                  4.54251812    2.01234838    1.51839915
 C                  4.97011512    2.85171438    0.48128015
 H                  4.90995512    3.16762538   -1.65672685
 H                  4.83761912    2.23059138    2.54412015
 N                  0.07437800    1.15099900   -0.19314400
 N                 -0.29143200   -1.43363300   -0.05262200
 H                  3.47834112    0.23305538    2.08268115
 H                  5.59393712    3.71768738    0.68455315
 H                  3.50462012    1.21900638   -2.13235885
 C                 -3.13211200    4.08266100    0.05663400
 C                 -4.18879600   -3.35998400    0.03993400
 C                 -4.09021400    3.86325300   -1.13406300
 H                 -3.57043400    4.00986500   -2.08784100
 H                 -4.51703700    2.85464800   -1.13226800
 H                 -4.91947400    4.57857300   -1.08372100
 C                 -3.89747500    3.86170700    1.37927900
 H                 -4.32673900    2.85600600    1.43919200
 H                 -3.23645400    4.00029800    2.24243800
 H                 -4.71984800    4.58221900    1.45968900
 C                 -2.62753900    5.53325900    0.01941600
 H                 -1.95635700    5.75164600    0.85759100
 H                 -2.09716100    5.75558100   -0.91333700
 H                 -3.47991500    6.21785500    0.08838400
 C                 -4.96562200   -2.94514600   -1.22838900
 H                 -5.09610400   -1.85962700   -1.28961100
 H                 -4.44320500   -3.27529800   -2.13361700
 H                 -5.96162700   -3.40307000   -1.22273200
 C                 -4.94937300   -2.87298000    1.29216100
 H                 -4.41485700   -3.15017800    2.20797200
 H                 -5.08011300   -1.78580600    1.29212900
 H                 -5.94492400   -3.33065600    1.32583900
 C                 -4.10519500   -4.89351600    0.08344900
 H                 -3.59428400   -5.29827400   -0.79749200
 H                 -3.58122200   -5.24703400    0.97864400
 H                 -5.11691200   -5.31291700    0.10297300
 C                  3.26510486   -1.44722923   -0.40169673
 O                  3.23259386   -2.24121623    0.79799127
 C                  4.39214886   -3.09517523    0.86151727
 C                  4.99560186   -3.08130223   -0.54161173
 C                  4.66859286   -1.65316123   -0.99167473
 H                  2.55522786   -1.88169423   -1.14300573
 H                  5.09721586   -2.69059023    1.60139827
 H                  4.07102586   -4.08857923    1.19336127
 H                  6.06864186   -3.29612323   -0.53783473
 H                  4.49585686   -3.81679223   -1.18312573
 H                  5.37843486   -0.94670423   -0.54592173
 H                  4.68150286   -1.51454023   -2.07563673

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

Ni 0
SDD


