#
#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           0.84273321079277      1.37132213248108     -1.47354004363536
  O           2.06638041975441      0.90501128189514     -1.14256854644987
  C           0.19710165671983      2.16165338231159     -0.61165026352546
  C           0.09267215711174      0.51119267395001     -2.36218043826138
  H          -0.76959065030859      2.50838625959439     -0.98931904502784
  C           0.99650130065677      3.15257193516662      0.18732798660634
  H           0.69447647018051      0.30715821094940     -3.26025938043909
  H          -0.13637638343691     -0.44884357891176     -1.86357820925316
  H          -0.84891644076969      0.99767937036365     -2.65660658253285
  H           1.47177385543618      3.86935937894288     -0.50362169485014
  H           0.34143721733105      3.70450023252689      0.87525542845052
  H           1.79540325852701      2.66138425699549      0.75857350229211
  C           0.38767682527777      0.49152481335242      1.46488618963496
  C          -0.60156572319817      0.95548608644303      0.80223694454564
  O           1.41771101670426      0.18314703735789      2.00581499085669
  Li          2.42535720400851     -0.26779048212906      0.24327969052804
  O           1.80708325139028     -2.07828225563861     -0.08100543775836
  O           4.34483699628595     -0.20901968673277      0.59170246069123
  C           1.34521388590583     -3.01214280916968      0.87534147234828
  H           0.35448578401376     -3.40905495183113      0.58875313115728
  H           2.05188041012426     -3.85631348091982      0.97438900821662
  H           1.26455022144289     -2.49327464782823      1.83973175508989
  C           1.91536953937446     -2.60549592956131     -1.38960736923386
  H           0.93313964225968     -2.95767813733288     -1.75331919836288
  H           2.27460785514608     -1.79972989458668     -2.04394676295289
  H           2.62759334067207     -3.45033296631004     -1.41639134156511
  C           5.11499699106091     -0.80144773318883     -0.43916217178810
  H           6.17938418970066     -0.85682084654831     -0.14871927663444
  H           4.73592793849843     -1.82076867544417     -0.59758117732782
  H           5.02699850675476     -0.22813026234515     -1.37955261647568
  C           4.77637180718954      1.09920473737173      0.92747625195027
  H           4.70928117184297      1.77346512990867      0.05576223508222
  H           4.12053050271260      1.47153915088054      1.72685514355711
  H           5.81787469613247      1.08182262162590      1.29569904594857
  C          -1.97182341430695      0.52367145291998      0.57144890596608
  C          -2.97019700019489      1.44165514897583      0.18714212519378
  C          -2.33869417173526     -0.83475363774791      0.70840315379328
  C          -4.27640411679419      1.02763627181194     -0.05275048464640
  H          -2.72011031368894      2.50112450228514      0.08995145854967
  C          -3.63986710976338     -1.25694605478713      0.47573062818813
  H          -1.57566230271018     -1.56323342085517      0.99703378575737
  C          -4.61962817544622     -0.32551395011667      0.08862272464978
  H          -3.90502623806954     -2.31142061216387      0.58704659973642
  H          -5.03847511496460      1.75418274276201     -0.34592857937199
  C          -5.97137051868303     -0.75955938862054     -0.16060012016172
  N          -7.05772788893795     -1.10969253810251     -0.36083747853590
*

