%mem=100GB
%nprocshared=24
#P B3LYP/Def2TZVPP SCRF(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

opt of Geom

0,3 
Ni    1.6306886781    -1.4389890627    0.2047356343
C    -0.166545406    0.7542031574    -0.4316575174
C    2.0293034023    1.4803861158    -0.5639698776
C    -0.622904955    2.0000998984    -0.8606982752
C    1.6384909083    2.740468569    -1.0008496505
H    3.0767749668    1.238319077    -0.4234193813
C    0.2764804479    3.0303732981    -1.1610118052
H    -1.6868530886    2.1720047246    -0.9613284712
H    2.4032373112    3.4786750142    -1.2057396357
C    -1.0555396223    -0.3821303394    -0.1149191255
C    -2.443154995    -0.3464076296    -0.2508867343
C    -3.2236969737    -1.4678042478    0.0556314206
H    -2.9214885016    0.559230048    -0.6019421114
C    -1.1537026211    -2.5836027167    0.6034001559
C    -2.5385241644    -2.6098009806    0.4945954646
H    -0.6024753004    -3.4584242203    0.9349737646
H    -3.0629758422    -3.5205622597    0.7538274709
C    3.4184448243    -1.6623984892    1.0578987324
C    4.6161815282    -1.0137015771    0.6815275648
C    3.5622123802    -2.6319230124    2.0803032156
C    5.8545330686    -1.2983147497    1.2669185465
C    4.7916281374    -2.9332673738    2.6780184555
C    5.9489950118    -2.2648331937    2.2717020717
H    6.7474866598    -0.7696821465    0.936976764
H    4.8470283156    -3.6895249791    3.4593355729
N    1.1592035312    0.5009918348    -0.2851106297
N    -0.4182887959    -1.5014754031    0.3124879282
H    2.6854380897    -3.1832478146    2.4238750432
H    4.5944401102    -0.2634181238    -0.1085904689
C    -0.244973761    4.3920065303    -1.6265892928
C    -4.7449875083    -1.4092502392    -0.1017631497
C    -1.1051532543    4.2003750014    -2.8942823054
H    -0.5182098584    3.7498833739    -3.7028779875
H    -1.9729631417    3.5593237843    -2.7067458345
H    -1.4764791961    5.1712727488    -3.2421692856
C    -1.1118234974    5.0033306685    -0.5043814781
H    -1.9655682724    4.3635200373    -0.2572232998
H    -0.5237186946    5.1515463336    0.4084887601
H    -1.5016616393    5.9775342106    -0.8217989556
C    0.8969366024    5.36660862    -1.9527794663
H    1.5231158697    5.5681535411    -1.0765030438
H    1.5388946028    4.9859259913    -2.7552632203
H    0.4767752025    6.3213516938    -2.2869488756
C    -5.0844342401    -1.1124154517    -1.578606703
H    -4.6649451363    -0.1559659011    -1.9079157743
H    -4.6944690636    -1.8980415912    -2.2358234039
H    -6.1717970586    -1.0656810467    -1.7097446157
C    -5.3016484978    -0.2795756755    0.7913517379
H    -5.0667963068    -0.4617108082    1.8463074454
H    -4.890705004    0.697503288    0.5163629744
H    -6.3916631653    -0.2257556029    0.6884848323
C    -5.4187429787    -2.7297231865    0.3013481474
H    -5.0824087892    -3.5655893465    -0.3223327975
H    -5.2240490612    -2.981705866    1.349914663
H    -6.5031203489    -2.6379977198    0.1770135281
H    6.9085312462    -2.4930684989    2.7299211911
C    1.7628162763    -2.273222517    -1.6207324237
O    1.9900763824    -3.68971035    -1.394252842
C    3.354180953    -3.9722322223    -1.69977243
C    3.6804739575    -3.0666175169    -2.8868350069
C    2.9206435636    -1.7786051707    -2.5076390626
H    0.792057634    -2.2056316897    -2.1327038837
H    3.9983488244    -3.7350619311    -0.839553535
H    3.4353802166    -5.0427406986    -1.9164333491
H    4.7563710552    -2.9125685437    -3.0201559012
H    3.2753556449    -3.5016931981    -3.808433687
H    3.5899531245    -1.1072212666    -1.9578579686
H    2.5614274526    -1.2289396915    -3.386032092



