%mem=104GB
%nprocshared=24
%chk=NiIII_dtbbpyPhCl_rTHF2-TS-2-reFQ-GFR.chk
#p opt=(TS,CalcFC,NoEigen,MaxCycle=100,MaxStep=10) Freq=NoRaman ub3lyp/genecp
empiricaldispersion=gd3bj scrf=(smd,solvent=thf) Geom=Connectivity

Optimization after 25% displacement along imaginary Frequency

0 2
 Ni                -1.39360600   -1.11780100    0.53553800
 C                  0.47262800    1.03259200    0.38698000
 C                 -1.67433200    1.89888900    0.33878600
 C                  1.01018200    2.29543900    0.14766500
 C                 -1.19658800    3.18235400    0.10205700
 H                 -2.73594000    1.70337600    0.41985400
 C                  0.17771200    3.41129000   -0.00265400
 H                  2.08312300    2.40803200    0.06200400
 H                 -1.91725400    3.98617400    0.00033300
 C                  1.30017700   -0.18326000    0.52562300
 C                  2.69222700   -0.17998800    0.54285900
 C                  3.41274500   -1.37777100    0.65659200
 H                  3.22037300    0.76018900    0.46699000
 C                  1.27347000   -2.49316400    0.74486100
 C                  2.66282000   -2.55489500    0.76370800
 H                  0.65822900   -3.38377800    0.81616700
 H                  3.13681800   -3.52343900    0.85873700
 C                 -3.26291000   -0.68701700    0.60222800
 C                 -3.78501400   -0.26195900    1.83942700
 C                 -4.14831600   -0.72000400   -0.48811300
 C                 -5.12084700    0.12797100    1.97989700
 C                 -5.48662600   -0.32648400   -0.35767700
 C                 -5.97984900    0.10145500    0.87769700
 H                 -5.49163400    0.45194900    2.94905200
 H                 -6.14446800   -0.35764000   -1.22524800
 Cl                -1.99684300   -3.33717900    0.51737800
 N                 -0.86971300    0.83829500    0.47955300
 N                  0.60182900   -1.34232900    0.62435100
 H                 -3.80119600   -1.06088300   -1.45859800
 H                 -7.01693500    0.40615500    0.97987400
 H                 -3.13573600   -0.21620700    2.71233000
 C                  0.78384100    4.78932100   -0.27513900
 C                  4.94244600   -1.35404200    0.64783700
 C                  1.75373900    5.15148900    0.86967200
 H                  1.23219600    5.18080700    1.83314500
 H                  2.57675400    4.43314000    0.95154900
 H                  2.19062200    6.14180500    0.68926400
 C                  1.56062900    4.73422400   -1.60993800
 H                  2.37212400    3.99649200   -1.57854000
 H                  0.89577300    4.47411500   -2.44023500
 H                  2.00602800    5.71456800   -1.82156000
 C                 -0.28922800    5.88190000   -0.37523600
 H                 -0.98962100    5.69252500   -1.19472700
 H                 -0.86320900    5.97351700    0.55529000
 H                  0.19160500    6.84868100   -0.56547700
 C                  5.44165200   -0.46993300    1.81260400
 H                  5.09235800    0.56429800    1.72114200
 H                  5.10015400   -0.86165000    2.77731500
 H                  6.53757200   -0.45325900    1.81916900
 C                  5.42035200   -0.75723800   -0.69397200
 H                  5.07214000   -1.36582200   -1.53908800
 H                  5.05714000    0.26390400   -0.83879000
 H                  6.51579700   -0.73253500   -0.72110200
 C                  5.54198700   -2.75787100    0.80627500
 H                  5.24607700   -3.22277800    1.75292300
 H                  5.23998500   -3.42457400   -0.01329900
 H                  6.63504900   -2.69064300    0.79552400
 O                  0.14883900   -0.29250100   -2.29509000
 C                 -1.13412200   -0.73351700   -2.09918800
 C                 -1.33261500   -2.06269200   -2.76229700
 C                  0.08982000   -2.64834400   -2.68597800
 C                  0.97908600   -1.40025400   -2.74109600
 H                 -1.86107100    0.07200700   -2.11903200
 H                 -1.64957700   -1.93740900   -3.81158400
 H                 -2.07023400   -2.68653600   -2.25435600
 H                  0.31507900   -3.34459700   -3.49958000
 H                  0.21715700   -3.17229300   -1.73556200
 H                  1.30985600   -1.16662200   -3.75820300
 H                  1.85375500   -1.45082400   -2.08616900

 1 18 1.0 27 1.0 28 1.0 26 1.0 59 1.0
 2 4 1.5 10 1.0 27 1.5
 3 5 1.5 6 1.0 27 1.5
 4 7 1.5 8 1.0
 5 7 1.5 9 1.0
 6
 7 32 1.0
 8
 9
 10 11 1.5 28 1.5
 11 12 1.5 13 1.0
 12 15 1.5 33 1.0
 13
 14 15 1.5 16 1.0 28 1.5
 15 17 1.0
 16
 17
 18 19 1.5 20 1.5
 19 21 1.5 31 1.0
 20 22 1.5 29 1.0
 21 23 1.5 24 1.0
 22 23 1.5 25 1.0
 23 30 1.0
 24
 25
 26
 27
 28
 29
 30
 31
 32 34 1.0 38 1.0 42 1.0
 33 46 1.0 50 1.0 54 1.0
 34 35 1.0 36 1.0 37 1.0
 35
 36
 37
 38 39 1.0 40 1.0 41 1.0
 39
 40
 41
 42 43 1.0 44 1.0 45 1.0
 43
 44
 45
 46 47 1.0 48 1.0 49 1.0
 47
 48
 49
 50 51 1.0 52 1.0 53 1.0
 51
 52
 53
 54 55 1.0 56 1.0 57 1.0
 55
 56
 57
 58 59 1.0 62 1.0
 59 60 1.0 63 1.0
 60 61 1.0 64 1.0 65 1.0
 61 62 1.0 66 1.0 67 1.0
 62 68 1.0 69 1.0
 63
 64
 65
 66
 67
 68
 69

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

Ni 0
SDD


