%mem=18GB
%nprocshared=12
%chk=BS1-Ni_III_dtbbpy_Ph_Cl-RE1ts-t4.chk
#P UB3LYP/GenECP OPT=(TS,CalcFC,NoEigen,MaxCycle=100,MaxStep=10) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ SCF=XQC

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

1 2
Ni     1.797880    -0.794002    -1.084033
 C    -0.392931     0.876123    -0.466101
 C     1.476750     2.170904    -0.944498
 C    -1.130525     2.017567    -0.173540
 C     0.789833     3.347694    -0.669129
 H     2.519615     2.186081    -1.243859
 C    -0.549747     3.292129    -0.268519
 H    -2.163776     1.923282     0.135210
 H     1.313630     4.289121    -0.769332
 C    -0.933378    -0.502634    -0.376759
 C    -2.244744    -0.797234    -0.021743
 C    -2.688122    -2.127584     0.043614
 H    -2.930004     0.008152     0.206841
 C    -0.452509    -2.762058    -0.609166
 C    -1.751218    -3.120495    -0.263341
 H     0.293423    -3.513129    -0.847259
 H    -2.010625    -4.170749    -0.239235
 C     3.147546    -1.223435     0.330777
 C     4.149391    -0.251538     0.285632
 C     2.559899    -1.671422     1.515652
 C     4.474032     0.393813     1.482588
 C     2.912480    -1.012548     2.693578
 C     3.857745     0.019968     2.678747
 H     5.225946     1.177500     1.473363
 H     2.446414    -1.314060     3.627136
Cl     3.195170    -2.564515    -1.254117
 N     0.905831     0.964059    -0.850570
 N    -0.047957    -1.488376    -0.664437
 H     1.829733    -2.472477     1.510317
 H     4.128845     0.516934     3.604877
 H     4.643879     0.005618    -0.645024
 C    -1.376537     4.533858     0.065149
 C    -4.133873    -2.433107     0.435625
 C    -2.594987     4.592120    -0.881581
 H    -2.276703     4.654161    -1.928336
 H    -3.239804     3.713978    -0.772233
 H    -3.195812     5.479703    -0.653975
 C    -1.863140     4.430780     1.527165
 H    -2.488330     3.546289     1.687652
 H    -1.015964     4.380394     2.220557
 H    -2.459755     5.314266     1.780304
 C    -0.564545     5.827584    -0.094943
 H     0.302221     5.849345     0.575081
 H    -0.210394     5.961271    -1.123195
 H    -1.197825     6.685665     0.153142
 C    -5.081787    -1.744689    -0.570493
 H    -4.948649    -0.657836    -0.579953
 H    -4.913765    -2.117931    -1.587027
 H    -6.122504    -1.952754    -0.298003
 C    -4.393919    -1.879358     1.853643
 H    -3.723700    -2.343975     2.585716
 H    -4.252099    -0.794606     1.901852
 H    -5.426304    -2.096041     2.150220
 C    -4.424600    -3.941220     0.434257
 H    -4.273949    -4.383499    -0.556888
 H    -3.795183    -4.478019     1.152898
 H    -5.468898    -4.108961     0.717428

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

Ni 0
SDD


