#
#Single Point
#
! wb97x-d3bj def2-tzvppd def2/J tightscf defgrid3
%pal nprocs 4 end
%maxcore 8000
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
  N           0.11429047315886      1.48815702091703     -1.64611932944945
  O           1.14819590701641      1.42574333587248     -0.72190229678712
  C          -1.11100347822809      1.72172898208381     -0.90377861156577
  C           0.06951992770105      0.25416105483973     -2.40896434229782
  H          -1.95427091606801      1.55116219002301     -1.59145219459933
  C          -1.17626807216016      3.15733000839111     -0.38820152439689
  H           1.01496555080436      0.14426595589867     -2.96344252055774
  H          -0.05945836765148     -0.64180023200532     -1.76563380326285
  H          -0.75755090032087      0.28878650355434     -3.13723512357278
  H          -1.13285340868038      3.86678742247040     -1.23058230483853
  H          -2.10901640209543      3.33153553269912      0.17139495935944
  H          -0.32409937021234      3.35289946940294      0.27971666026221
  C          -0.22884852656331      0.45637677025567      1.04254449271096
  C          -1.26214706194464      0.70734325168695      0.25098760028625
  O           0.69294298099983      0.23249289142634      1.74868169745735
  Li          2.08962707958752      0.10021221109711      0.04800893851312
  O           2.09684200317649     -1.80869702362884     -0.26734511972433
  O           3.90689599532262      0.54335338137991      0.43927977054778
  C           1.12545136510455     -2.73197823745780      0.19160810717584
  H           0.28517782135375     -2.81146100948482     -0.52170674324495
  H           1.57549611514416     -3.73106573069843      0.33005292312769
  H           0.75233407481312     -2.37189978871998      1.15915752231775
  C           2.75408904385088     -2.22037879031398     -1.45268714641243
  H           2.02876794214492     -2.40235054458955     -2.26532796941507
  H           3.44108321572223     -1.41728369770722     -1.75621673844790
  H           3.33494950425678     -3.14310096440182     -1.27522671810537
  C           4.93773755727418     -0.33231114495755      0.85135829985404
  H           5.39450105756567      0.01518261159025      1.79551982723362
  H           4.49186896280254     -1.32396199004043      1.00904186232244
  H           5.72352718190021     -0.40564576936772      0.07754230964362
  C           4.33155940266159      1.87583583995896      0.20695126926215
  H           5.11556477113396      1.90521862413784     -0.57139709019057
  H           3.45171511385304      2.43732476895699     -0.13743789640249
  H           4.72725051379590      2.32692401788593      1.13463798546302
  C          -2.55520765554274      0.03123343507995      0.53612368360379
  C          -3.77297478526413      0.57994859996048      0.09671971197130
  C          -2.60023456587427     -1.18171137955875      1.25214890292172
  C          -4.98574197612790     -0.06038815022999      0.36332912255369
  H          -3.78156463222853      1.52518914432167     -0.45121184813660
  C          -3.81222157878511     -1.81322438514673      1.52580823843497
  H          -1.66783713688008     -1.64775305733673      1.58716985264761
  C          -5.01533253725270     -1.25796949286990      1.07971001760028
  H          -5.91842368109430      0.38962425048605      0.00934770722827
  H          -3.81503596374992     -2.75462043455569      2.08375460097839
  H          -5.96644385442024     -1.75667661130554      1.28738339793070
*

