#
#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           1.07926875505181      2.08175177859913     -0.80461594315807
  O           1.48494450276578      1.14304612408918      0.19649901186806
  C          -0.38491337225965      2.22331493650816     -0.58522414104320
  C           1.40306800505224      1.48384728686591     -2.09404569569435
  H          -0.84660692209854      2.37876392426022     -1.57459863549983
  C          -0.67387141414583      3.43415434800521      0.30089723851460
  H           2.48685015610062      1.30598985893834     -2.14558876578868
  H           0.86748858173691      0.53234032720897     -2.27300561457974
  H           1.13207414980173      2.20473187317312     -2.87937905371056
  H          -0.34237723135515      4.36773112300604     -0.18271527634327
  H          -1.75289523057785      3.51211343164085      0.50772738033070
  H          -0.14974383019553      3.33270657026944      1.26501582486824
  C           0.37598765472219      0.32504664773366      0.53431697919124
  C          -0.77433639159625      0.89514003628256      0.03505883895756
  O           0.70284736305836     -0.70621700215127      1.17252404315143
  Li          2.52597592142891     -0.62041321854846      0.48488840515837
  O           2.67775906611114     -1.64024526945010     -1.11417946080079
  O           4.21983136485340     -0.37169088510202      1.29428537088960
  C           1.60101652705729     -2.42067090011159     -1.60898395879892
  H           1.23537700859962     -2.01637593790786     -2.56947341064116
  H           1.91715216981070     -3.46865082447339     -1.75701135784450
  H           0.79365691774485     -2.38217815603200     -0.86541867280346
  C           3.77568931388069     -1.55188207999864     -2.00415828350754
  H           3.45622621100953     -1.14667318299663     -2.98054862995426
  H           4.52007421000968     -0.87611584421806     -1.56049375132572
  H           4.23407260070028     -2.54470419836148     -2.16031022048573
  C           5.22109776139651     -1.37325938498462      1.35872704677959
  H           5.40480013893464     -1.67392271558171      2.40525562895190
  H           4.86552250086759     -2.24459336753983      0.79106094746762
  H           6.16517194896682     -1.01041699110302      0.91518758256682
  C           4.54902049407653      0.81565014774011      1.99879582394333
  H           5.46943905625915      1.26716366936099      1.58832273704609
  H           3.71380952268784      1.51874102274874      1.87582123138013
  H           4.69533688678030      0.60356892986996      3.07251793082302
  C          -2.11434638871103      0.35783651115982      0.12238294603948
  C          -3.21316524156161      1.03667641159689     -0.45900723435338
  C          -2.39074392498464     -0.86938783747399      0.77830074091141
  C          -4.50371854001268      0.52438306373427     -0.39222939693809
  H          -3.05113959047710      1.98631924528190     -0.97539851425021
  C          -3.68014086420472     -1.37974752629829      0.84319072046001
  H          -1.56607006861242     -1.41662948027974      1.23926550298497
  C          -4.76313815691642     -0.69391785408170      0.26010172784374
  H          -3.86146550745615     -2.32879694406620      1.35629155319899
  H          -5.33003517703837      1.07418963096836     -0.85209937903702
  C          -6.10170839286407     -1.22473300341270      0.33281326971476
  C          -7.22847902284983     -1.67121900144678      0.39538672467462
  H          -8.23038514154726     -2.06771373342178      0.45087900884220
*

