%mem=104GB
%nprocshared=24
%chk=BS1-Ni_0_dtbbpy_PhCl-TSclev.chk
#P UB3LYP/GenECP SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ Stable=Opt

[Ni0(dtbbpy)(PhCl)] Optimization of TS for Ph-Cl bond clevage 

0 1
 Ni                -1.81309687   -0.22393879   -0.18986667
 C                  0.52167495    1.39071778    0.10337090
 C                 -1.36532478    2.73335963    0.02658526
 C                  1.33736363    2.50927019    0.24014536
 C                 -0.60384711    3.89053953    0.16424855
 H                 -2.44459703    2.77905270   -0.07132314
 C                  0.78745515    3.79940143    0.27645351
 H                  2.40939792    2.38182749    0.31790254
 H                 -1.11264817    4.84584459    0.17940475
 C                  1.02787530   -0.00241807    0.05944452
 C                  2.37245224   -0.34219737    0.17166792
 C                  2.78085267   -1.68350221    0.12437022
 H                  3.11154895    0.43855000    0.29913010
 C                  0.44508194   -2.23521277   -0.14078770
 C                  1.77305956   -2.63990009   -0.03655195
 H                 -0.35304037   -2.96005517   -0.26135726
 H                  1.99725271   -3.69793066   -0.08206194
 N                 -0.82776634    1.50716166   -0.00184766
 N                  0.06770800   -0.95121124   -0.09709741
 C                  1.70255996    5.01718222    0.42126586
 C                  4.26419131   -2.03630511    0.25137752
 C                  2.53779684    4.87468542    1.71189663
 H                  1.89037621    4.81039005    2.59389853
 H                  3.17412799    3.98370223    1.69183383
 H                  3.19000244    5.74764596    1.83018797
 C                  2.64699582    5.07625571   -0.79913977
 H                  3.26605387    4.17620761   -0.87744990
 H                  2.07824969    5.17887606   -1.73033247
 H                  3.31711856    5.93929127   -0.71088642
 C                  0.90870490    6.33031253    0.49405357
 H                  0.32150406    6.50220276   -0.41490708
 H                  0.22794859    6.34610786    1.35271892
 H                  1.60331068    7.17002538    0.60403265
 C                  4.78208923   -1.53468776    1.61692226
 H                  4.67356610   -0.44988636    1.71993090
 H                  4.23814386   -2.00996180    2.44118349
 H                  5.84554467   -1.77782628    1.72406986
 C                  5.04603578   -1.34009654   -0.88348549
 H                  4.69100478   -1.67224398   -1.86574449
 H                  4.94787362   -0.25039025   -0.83797016
 H                  6.11172333   -1.58417500   -0.80492770
 C                  4.50798332   -3.55009228    0.15841910
 H                  3.99775287   -4.09480228    0.96076205
 H                  4.17309966   -3.95726858   -0.80226736
 H                  5.58057549   -3.75218698    0.24976458
 C                 -4.17392616    0.22484766    1.09263729
 C                 -4.48810216   -0.76576634    1.98746729
 C                 -4.37217016   -2.14877334    1.63938829
 C                 -3.90676716   -2.50494734    0.39954429
 C                 -3.44983316   -1.51818434   -0.54506771
 C                 -3.60876416   -0.09939534   -0.19810771
 H                 -4.33274416    1.27013566    1.34547129
 H                 -4.86081116   -0.49485334    2.97285829
 H                 -4.69777716   -2.90651834    2.34715129
 H                 -3.90347116   -3.55120734    0.09785429
 H                 -3.43536216   -1.80949634   -1.59599971
 Cl                -4.37163469    1.35420918   -1.87964345

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

Ni 0
SDD

--link1--
%mem=104GB
%nprocshared=24
%chk=BS1-Ni_0_dtbbpy_PhCl-TSclev.chk
#P UB3LYP/GenECP OPT=(TS,CalcFC,NoEigen,MaxCycle=100) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ Geom=Check Guess=Read

[Ni0(dtbbpy)(PhCl)] Optimization of TS for Ph-Cl bond clevage

0 1

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

Ni 0
SDD


