#
#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           0.17654626136954      1.40700198753963     -1.67027933881435
  O           0.84172082412234      1.09305886053874     -0.44400369072336
  C          -1.25117741139375      1.53900007601660     -1.27559009176045
  C           0.41007300043762      0.28660624068333     -2.57302794928836
  H          -1.85546777952307      1.17077094524577     -2.12158824014954
  C          -1.59506380700842      3.00483392182306     -1.01334686025257
  H           1.49176845193986      0.17505362330320     -2.73557177599802
  H          -0.00245643529999     -0.66572093307338     -2.18948957543024
  H          -0.06294418419868      0.52365101553680     -3.53747665628009
  H          -1.46540481298009      3.61223514184072     -1.92430158970516
  H          -2.63860678556107      3.10245261599053     -0.67441166365701
  H          -0.94207128244044      3.41143727066459     -0.22412567142816
  C          -0.08781597433614      0.46474635935681      0.43242209916826
  C          -1.35958626871684      0.64849739917182     -0.05251087877075
  O           0.47047864435458     -0.11107264548033      1.40286749364505
  Li          2.14523769526999     -0.24371831879078      0.42376246916286
  O           2.23900949894910     -1.89207037957714     -0.52930504639758
  O           3.88583573713362      0.45519968481242      0.69603905139655
  C           1.22840485923202     -2.88037159736447     -0.40843649605138
  H           0.68732395884321     -3.00379185611896     -1.36320231623853
  H           1.66738674483053     -3.85091486939120     -0.11590395384863
  H           0.52752567168345     -2.54464256367295      0.36753902429484
  C           3.18132646848572     -2.16018955309328     -1.55139074118215
  H           2.67771556735099     -2.27747005521394     -2.52727172995772
  H           3.87575371718666     -1.31023806197885     -1.60473769414748
  H           3.75022883328718     -3.08049139161529     -1.32843434873761
  C           5.01487519422474     -0.33282115740580      1.03290552211065
  H           5.36583564814142     -0.09549285477245      2.05267719898253
  H           4.71460284902118     -1.38922386169809      0.99207732254140
  H           5.83844114439120     -0.16069607278633      0.31743985615966
  C           4.13360918032092      1.85235957222925      0.71549560128072
  H           4.92718814934310      2.11520253183226     -0.00611729922605
  H           3.20150128827279      2.35963092953329      0.43095182779579
  H           4.43680042231489      2.18052237967752      1.72532797950739
  C          -2.59414675096902      0.13142558242076      0.51593955746990
  C          -3.83959337135940      0.36507441365524     -0.11159652594549
  C          -2.60598375798636     -0.63461620118850      1.70722596723419
  C          -5.02723693102129     -0.14063022657658      0.41913904961454
  H          -3.87913069767620      0.95194239744254     -1.03359041623804
  C          -3.79633975578127     -1.13639818504779      2.23033822912819
  H          -1.65877161228301     -0.82892668013611      2.21529488365317
  C          -5.01958071915927     -0.89649446077483      1.59429641344392
  H          -5.97257897333641      0.06031306428063     -0.09571554790681
  H          -3.76861439920340     -1.72529506148470      3.15333153433640
  H          -5.95142958534305     -1.29128121888649      2.00982137512001
*

