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

Ni(II)(dtbbpy)(Ph)(H2PO4)2 - THF: CH activation TS

0 3
 Ni                -1.52221300   -0.84691300   -0.18909400
 C                  1.05519900    0.95750600    0.59369200
 C                 -0.19932800    2.23198200    2.13457200
 C                  1.55607900    2.17857200    0.04502500
 C                  0.25958200    3.43175000    1.63318000
 H                 -0.89885500    2.20236900    2.96694500
 C                  1.18010200    3.41060400    0.53432800
 H                  2.21838800    2.12111700   -0.80801000
 H                 -0.08409300    4.36348100    2.06714900
 C                  1.41524100   -0.33336100    0.07961600
 C                  2.78181500   -0.69915500   -0.11721600
 C                  3.15405500   -1.94503700   -0.57225600
 H                  3.54118200    0.02601200    0.14078100
 C                  0.79732500   -2.47668100   -0.65206600
 C                  2.10548000   -2.87376700   -0.84291100
 H                 -0.02003800   -3.15573700   -0.87506200
 H                  2.31097200   -3.87663800   -1.19887400
 C                 -3.38728201   -0.31352778   -0.37469971
 C                 -4.26143501   -1.22685878   -0.99081571
 C                 -3.55573401    1.04503822   -0.70337671
 C                 -5.25573301   -0.81003978   -1.88365271
 C                 -4.55305801    1.47491422   -1.58692771
 C                 -5.41096101    0.54658322   -2.18300771
 H                 -5.91376301   -1.54589778   -2.34357071
 H                 -4.65779201    2.53511022   -1.81214171
 N                  0.17372500    1.03419100    1.65723200
 N                  0.42537900   -1.25975200   -0.21643700
 H                 -2.89808301    1.78996122   -0.25785371
 H                 -6.18604601    0.87452322   -2.87197971
 H                 -4.17613601   -2.28506778   -0.75515171
 C                  1.67985700    4.73145200   -0.05518500
 C                  4.61215500   -2.36390500   -0.77283900
 C                  0.47357600    5.54578100   -0.57166100
 H                 -0.05583000    4.99878300   -1.36050600
 H                 -0.24353500    5.75982200    0.22768500
 H                  0.81000700    6.50396700   -0.98697700
 C                  2.40153300    5.53696700    1.04726800
 H                  1.74083100    5.74688200    1.89491100
 H                  3.27099500    4.98691100    1.42635800
 H                  2.75247000    6.49734100    0.64960800
 C                  2.65822000    4.52363200   -1.22157700
 H                  3.54753700    3.96361200   -0.91029300
 H                  2.18931000    3.98602900   -2.05343700
 H                  2.99241000    5.49636900   -1.60050500
 C                  4.92256400   -3.57233200    0.13690300
 H                  4.78748000   -3.31001200    1.19293300
 H                  4.27013300   -4.42355500   -0.08396300
 H                  5.96051400   -3.89904700   -0.00337300
 C                  5.60027000   -1.23640800   -0.43664200
 H                  5.43819400   -0.35465600   -1.06704200
 H                  5.52179400   -0.92645400    0.61171200
 H                  6.62658000   -1.58273800   -0.60476000
 C                  4.82172700   -2.77116300   -2.24760400
 H                  4.16804800   -3.60083400   -2.53599500
 H                  4.61187700   -1.92964000   -2.91808900
 H                  5.85931700   -3.08798400   -2.41133500
 O                 -0.65674700   -1.40320400    2.14838200
 C                 -2.01392000   -0.99707000    1.87818700
 C                 -2.92428200   -2.06189500    2.54229700
 C                 -1.95315700   -2.93312000    3.37192200
 C                 -0.67873200   -2.08883000    3.40159600
 H                 -2.16299600   -0.02129900    2.36850300
 H                 -3.44705200   -2.66636600    1.79819600
 H                 -3.67701300   -1.57734400    3.17285700
 H                 -1.76062300   -3.87766200    2.85531200
 H                 -2.32790200   -3.15704800    4.37581000
 H                  0.24510200   -2.67006100    3.47850500
 H                 -0.70856800   -1.36089700    4.23053600
 H                 -2.75528832   -0.63439434    0.89274672
 Cl                -1.44511400   -1.09901700   -2.42808800

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

Ni 0
SDD


