%mem=104GB
%nprocshared=24
%chk=BS1-Ni_II_dtbbpy_Ph_THF2_Cl.chk
#P UB3LYP/GenECP SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ Stable=Opt

[NiII(dtbbpy)(Ph)Cl(THF)] Stability Check

0 1
 Ni                 0.22468700   -1.23345500    0.07583200
 C                 -2.19155100    0.23606800   -0.06833700
 C                 -2.68956300   -2.00643200    0.20846600
 C                 -3.54048000    0.56979400    0.01777500
 C                 -4.05255600   -1.75159000    0.30657600
 H                 -2.25512200   -2.99599500    0.29222900
 C                 -4.50735300   -0.43049600    0.20822300
 H                 -3.85188600    1.60318700   -0.05372400
 H                 -4.73316500   -2.57849200    0.46155100
 C                 -1.09718400    1.23464600   -0.24177400
 C                 -1.35881800    2.59362000   -0.37418200
 C                 -0.31729900    3.51014100   -0.57976200
 H                 -2.37867800    2.94993300   -0.32008300
 C                  1.15628200    1.60451800   -0.54229500
 C                  0.96808300    2.97425300   -0.68319000
 H                  2.13902200    1.16966800   -0.65279400
 H                  1.82989600    3.59660500   -0.88555700
 C                  0.36211400   -3.16201500   -0.03615100
 C                  0.32257900   -4.46265000    0.43790000
 C                  0.24838300   -3.01799900   -1.46393100
 C                  0.21821200   -5.58840400   -0.38597600
 C                  0.09215400   -4.12950700   -2.28359700
 C                  0.09945200   -5.42589500   -1.76413900
 H                  0.21243100   -6.58346700    0.05384200
 H                 -0.00178600   -4.00025500   -3.36002600
 N                 -1.79390500   -1.04325400    0.02312500
 N                  0.16995200    0.74472700   -0.27212000
 H                  0.22446800   -2.07017100   -2.03120300
 H                  0.00114400   -6.28493100   -2.42247200
 H                  0.36015100   -4.62249000    1.51473100
 C                 -5.98410700   -0.04417800    0.31342600
 C                 -0.62094200    5.00315900   -0.69260900
 C                 -6.16466800    0.90770900    1.51590600
 H                 -5.86120900    0.42079300    2.44948000
 H                 -5.57447500    1.82332200    1.40470700
 H                 -7.21845900    1.19542100    1.60628600
 C                 -6.40843100    0.67686700   -0.98409600
 H                 -5.82199000    1.58544400   -1.15659600
 H                 -6.28586700    0.02264500   -1.85493900
 H                 -7.46374000    0.96574700   -0.92008300
 C                 -6.88947500   -1.26848000    0.51465100
 H                 -6.81189700   -1.97348100   -0.32075200
 H                 -6.65060400   -1.80297200    1.44073300
 H                 -7.93293200   -0.94196100    0.57886900
 C                 -1.29850100    5.46992300    0.61385400
 H                 -2.23596800    4.93494900    0.79827700
 H                 -0.64138900    5.30919700    1.47586600
 H                 -1.52717000    6.53998900    0.55144000
 C                 -1.57856900    5.23384000   -1.88162900
 H                 -1.12442000    4.90108300   -2.82198500
 H                 -2.52543800    4.69910200   -1.75326200
 H                 -1.80642900    6.30209300   -1.97165300
 C                  0.65151900    5.83431500   -0.91325500
 H                  1.35920700    5.71911300   -0.08452800
 H                  1.16125100    5.56054300   -1.84388300
 H                  0.38666300    6.89494400   -0.97893100
 O                  1.99031700   -1.09849700   -0.72612800
 C                  2.31005000   -1.26498200    0.60342800
 C                  3.07378400   -2.55995400    0.78974500
 C                  3.52516500   -2.91101300   -0.64744900
 C                  3.01640500   -1.75704800   -1.52013400
 H                  1.70491800   -0.86545300    1.43177700
 H                  2.39337700   -3.33626100    1.13646500
 H                  3.91724800   -2.46164700    1.47620400
 H                  3.09833000   -3.86318600   -0.96551800
 H                  4.61246500   -2.97453400   -0.72583800
 H                  2.54917300   -2.09466400   -2.44323000
 H                  3.78908000   -1.01290800   -1.71584200
 H                  3.46653394   -0.52481602    0.98501576
 Cl                 4.90671009    0.27883299    1.43455919

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

Ni 0
SDD

--link1--
%mem=104GB
%nprocshared=24
%chk=BS1-Ni_II_dtbbpy_Ph_THF2_Cl.chk
#P UB3LYP/GenECP OPT=(TS,CalcFC,NoEigen,MaxCycle=100,MaxStep=10) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ Geom=Check Guess=Read

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

0 1

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

Ni 0
SDD


