%mem=104GB
%NProcShared=24
%chk=BS1-Ni_0_dtbbpy_PhTHF-T.chk
#P B3LYP/GenECP OPT=(MaxCycle=100) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

Geom Opt

0 3
 Ni                -0.92090700   -1.00695100   -0.73514500
 C                  1.82360400   -0.48586200   -0.20209300
 C                  1.49302400   -2.76607000   -0.41459900
 C                  3.17382300   -0.68574900    0.07060700
 C                  2.83356000   -3.03277400   -0.15191200
 H                  0.79142000   -3.57105700   -0.60602800
 C                  3.71752500   -1.97807300    0.10152100
 H                  3.80963200    0.16902900    0.26455100
 H                  3.16502800   -4.06340500   -0.14802000
 C                  1.18149100    0.84746200   -0.24974800
 C                  1.86788400    2.04172000   -0.05144000
 C                  1.20066400    3.27363300   -0.10757000
 H                  2.93136700    2.01724500    0.15045200
 C                 -0.79962600    1.99960600   -0.56463700
 C                 -0.17158700    3.22724100   -0.37514200
 H                 -1.86260900    1.94524400   -0.76946700
 H                 -0.76846600    4.12839500   -0.43696600
 C                 -3.67233800   -0.83670000    0.10968500
 C                 -2.83445100   -1.18343500   -1.02397900
 C                 -3.72886900   -1.65044000    1.21241300
 C                 -2.14277500   -2.48194900   -1.01065100
 C                 -3.04332600   -2.91116700    1.23364300
 C                 -2.32030800   -3.33048400    0.14816400
 H                 -1.91996400   -2.98373900   -1.95653700
 H                 -3.14504000   -3.55292000    2.10639200
 N                  0.98319700   -1.52665500   -0.44407700
 N                 -0.15448500    0.82549200   -0.50533100
 H                 -4.33208000   -1.34897100    2.06303700
 H                 -1.87147900   -4.32308900    0.14379900
 H                 -3.11681700   -0.74063600   -1.98369000
 C                  5.20556600   -2.17846000    0.39751800
 C                  1.97348500    4.57419400    0.12082700
 C                  6.03330900   -1.46258200   -0.69181800
 H                  5.81352400   -1.87256200   -1.68423400
 H                  5.82907900   -0.38695200   -0.71638400
 H                  7.10361600   -1.59674400   -0.49616700
 C                  5.53458700   -1.56838100    1.77699300
 H                  5.32259800   -0.49457800    1.80940800
 H                  4.95283800   -2.05323600    2.56924500
 H                  6.59868700   -1.70656700    2.00125500
 C                  5.59578200   -3.66427100    0.41340900
 H                  5.04947800   -4.21954000    1.18415000
 H                  5.41059300   -4.14419400   -0.55413500
 H                  6.66527200   -3.75775600    0.63094900
 C                  3.09146200    4.68781400   -0.93806300
 H                  3.79493400    3.85063200   -0.87762300
 H                  2.67259400    4.70667500   -1.95073700
 H                  3.65777200    5.61389500   -0.78530200
 C                  2.60221700    4.54201500    1.53073400
 H                  1.82949100    4.45225500    2.30272100
 H                  3.29638800    3.70300600    1.64677000
 H                  3.16068400    5.46777000    1.71196200
 C                  1.06768800    5.81023300    0.01490500
 H                  0.60980200    5.89488300   -0.97707200
 H                  0.26765600    5.79295600    0.76354500
 H                  1.66258600    6.71414200    0.18484800
 C                 -4.52238600    0.41353600   -0.00354900
 O                 -5.04537500    0.82831400    1.26930500
 C                 -6.46479000    0.62233000    1.31802600
 C                 -6.81289600   -0.25361600    0.11559800
 C                 -5.76191600    0.20212400   -0.90204300
 H                 -3.90533300    1.23598600   -0.38699500
 H                 -6.71897900    0.16282900    2.27998800
 H                 -6.97484500    1.59605100    1.25743800
 H                 -6.66895400   -1.31178200    0.35867300
 H                 -7.84218600   -0.11149200   -0.22676300
 H                 -5.58278600   -0.52111500   -1.70142700
 H                 -6.06049900    1.15422400   -1.35697200

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

Ni 0
SDD


