#
#Opt
#
! opt freq wb97x-d3bj def2-svp def2/J tightscf tightopt
%pal nprocs 8 end
%maxcore 8000
%basis newgto O "ma-def2-svp" end end
%geom constraints {A 13 12 14 C} end end
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
 N                  1.30503622    1.56536629   -1.46295442
 O                  2.41485899    0.93652115   -0.91675615
 C                  0.52290544    2.17795689   -0.39999833
 C                  0.53472514    0.61085139   -2.23713577
 H                 -0.35418741    2.64575709   -0.87334060
 C                  1.33458668    3.25556770    0.31071076
 H                  1.13502039    0.27816741   -3.09897514
 H                  0.25567700   -0.28781865   -1.65003226
 H                 -0.38577348    1.08468670   -2.61802929
 H                  1.70447581    3.99032984   -0.42209438
 H                  0.71768372    3.77915535    1.05788711
 H                  2.20712833    2.81502195    0.81585244
 C                  0.85606478    0.51518364    1.33628677
 C                 -0.04020673    1.12199701    0.59068146
 O                  1.66222762   -0.03062240    2.00693098
 Li                 2.86174217   -0.39473241    0.16622577
 O                  2.23545976   -2.18953433   -0.10817655
 O                  4.78446193   -0.29535493    0.54343541
 C                  1.70828599   -3.12029768    0.81645384
 H                  0.67144789   -3.39371831    0.54953419
 H                  2.32341497   -4.03803165    0.84371109
 H                  1.71544620   -2.65089132    1.80895539
 C                  2.23936479   -2.64929201   -1.44672554
 H                  1.21388419   -2.88342962   -1.78441785
 H                  2.64887187   -1.84702280   -2.07572674
 H                  2.86597637   -3.55385210   -1.54908936
 C                  5.51334941   -0.84705993   -0.53966377
 H                  6.58974119   -0.90374703   -0.29769733
 H                  5.13453978   -1.86386537   -0.71603867
 H                  5.38073762   -0.24285998   -1.45497251
 C                  5.21345422    1.01300842    0.88564174
 H                  5.07746847    1.70531212    0.03733088
 H                  4.60382115    1.35475166    1.73367400
 H                  6.27598777    1.00389166    1.18826277
 C                 -1.45715180    0.67231790    0.50585879
 C                 -2.48034578    1.60600922    0.28422792
 C                 -1.83309697   -0.67846158    0.57406917
 C                 -3.80485749    1.21980837    0.10084074
 H                 -2.24133176    2.67300917    0.24979050
 C                 -3.15610334   -1.08401755    0.40408522
 H                 -1.06623439   -1.44288010    0.74103438
 C                 -4.17974430   -0.14437048    0.12963956
 H                 -3.38470691   -2.14917464    0.46053936
 H                 -4.55140635    1.99525750   -0.07410163
 N                 -5.48138269   -0.53481100   -0.10788623
 C                 -6.51130727    0.46705947   -0.28994813
 C                 -5.85424628   -1.92713787    0.02451734
 H                 -7.46729598   -0.03189238   -0.49530197
 H                 -6.64474533    1.10550163    0.60411642
 H                 -6.28939831    1.12905677   -1.14516281
 H                 -6.91284893   -2.04366174   -0.24191590
 H                 -5.26720397   -2.57225720   -0.65228616
 H                 -5.71711653   -2.30729918    1.05498106
*

