#
#Single Point
#
! wb97x-d3bj def2-tzvppd def2/J tightscf defgrid3
%pal nprocs 8 end
%maxcore 8000
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
  N           0.99520483771515      1.16078193069705     -1.45390785697310
  O           2.21918708431608      0.76522477527446     -1.25128215601843
  C           0.53977962692121      2.27481066055862     -0.99002917197461
  C           0.15943580430642      0.23717748811426     -2.22408114638440
  H          -0.50378775609011      2.50454348146568     -1.21551593277884
  C           1.39785172375509      3.16336090485599     -0.16716438848683
  H           0.65617602074032      0.04829161579897     -3.18521593498427
  H           0.08568585864556     -0.69986231332755     -1.65605560151339
  H          -0.83738361837724      0.66701500776299     -2.37988484212131
  H           2.32844576799943      3.40760615878260     -0.70515450440525
  H           0.86506510170393      4.08801382984457      0.09043697975230
  H           1.68956119151209      2.63796267054221      0.75828738378550
  C           0.23642414759819      0.16868980132366      1.55002815309147
  C          -0.96743338657354      0.07676686026074      1.28466420741225
  O           1.44568033574716      0.25640303652051      1.80151132888125
  Li          2.60400928264702     -0.22667111978342      0.34239192941344
  O           2.23532719033207     -2.10513305858241     -0.01089269077154
  O           4.51964982070185      0.00222211440696      0.63519994252986
  C           1.61380379858361     -2.96357022613358      0.92678680452087
  H           0.58396883109192     -3.21024550995625      0.61118457199549
  H           2.18927166968723     -3.90001049185800      1.04174321963459
  H           1.57913825870876     -2.43632053255125      1.88928908858805
  C           2.37773088274857     -2.67062304263597     -1.29852995190827
  H           1.39610037660318     -2.96810218143479     -1.71052897917561
  H           2.82480064831781     -1.90913122316012     -1.95193072412004
  H           3.03232873450129     -3.56076158379640     -1.26766770062543
  C           5.40641782832366     -0.81611632743700     -0.10446730564881
  H           6.41960033730522     -0.79155698768442      0.33546404630902
  H           5.02401554090167     -1.84528238756926     -0.06565496964225
  H           5.46570970132637     -0.48653340319495     -1.15789167088581
  C           4.92821547435422      1.35710563042025      0.69907085965764
  H           4.99780283028958      1.79818085920149     -0.31096245763876
  H           4.17768133542316      1.90647144421584      1.28401980549909
  H           5.90911018614495      1.44412725856619      1.20013901455825
  C          -2.33404448035090      0.05047705089950      0.87898193123222
  C          -3.26466567641246      1.00187529762478      1.36564844253694
  C          -2.81071755117445     -0.91830425833108     -0.03920839908726
  C          -4.59087925969864      0.99181030794639      0.95654038365747
  H          -2.92440501794736      1.75905037305254      2.07653195732952
  C          -4.13574498083421     -0.93359472682484     -0.45258925290478
  H          -2.11615322185966     -1.66736148229554     -0.42772626465377
  C          -5.03902733553886      0.02356337455051      0.04131735801091
  H          -4.48152843958147     -1.68967975131680     -1.16257900502342
  H          -5.29041758795091      1.73724407110275      1.34394256411949
  C          -6.41346947043295      0.01213696185247     -0.38777379442895
  N          -7.51955834613047      0.00299535223172     -0.73495432036042
*

