#
#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          -1.95946962880685     -0.44025998892625     -0.79956226382146
  O          -0.99997340504232      0.37583262074476     -0.12796703343567
  C          -2.99545414681013     -0.71248730050880      0.23910235812233
  C          -1.25764614173416     -1.64565293508000     -1.22223691396450
  H          -3.36484914115985     -1.73784889943964      0.06167284911948
  C          -4.16487656443158      0.26096305313187      0.09120988966688
  H          -0.44296579913564     -1.36619915666381     -1.90615180029010
  H          -0.83837534476571     -2.21679552081714     -0.37196740637275
  H          -1.96771537879087     -2.28206889001433     -1.77131191638727
  H          -4.65739799736125      0.14995103082845     -0.88961164056261
  H          -4.91433763030955      0.08064752060502      0.87930012806724
  H          -3.80988460076156      1.29976815793836      0.19143461037232
  C          -1.07967559665417      0.11029768790311      1.28396200209498
  C          -2.22504357645673     -0.57664929824265      1.53268579475445
  H          -2.56302036076618     -0.90289555374920      2.51514991902482
  O          -0.07565798418884      0.56100903689103      1.90903787763230
  Li          0.98134017478077      0.59782673005667      0.28164150679538
  O           1.98829653461041     -1.00736719670712      0.05351804616131
  O           1.78761443679947      1.99023670481835     -0.73358161901992
  C           1.96225110273682     -2.02413590718407      1.04148501509011
  H           1.44135833403611     -2.92216906405385      0.66421464866118
  H           2.98885157829464     -2.30332612589704      1.33950111867952
  H           1.42152293970968     -1.62547351201503      1.91041436581573
  C           2.60298655449018     -1.40187336592726     -1.15828905519148
  H           2.10985412260028     -2.29847429571259     -1.57435546403411
  H           2.50605355723900     -0.57363910525683     -1.87396701477368
  H           3.67419583665070     -1.62223989340319     -1.00126955016178
  C           3.18400292292505      2.19320429531414     -0.85949523307907
  H           3.48460092594637      3.14546866476218     -0.38766944956391
  H           3.69411895119831      1.36293075790121     -0.35130447175628
  H           3.48273758389942      2.20758127961322     -1.92285946251985
  C           1.00290651319135      2.99965995986054     -1.34841108385286
  H           1.21841873015442      3.05327756762944     -2.43033491530863
  H          -0.05296692567447      2.73463901062336     -1.20092515747296
  H           1.20329742358688      3.98378993097710     -0.88901367848912
*

