#
#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           1.00448656080414      1.70746079557218     -1.45470183454814
  O           1.98485155666220      1.31817558391260     -0.55367376653904
  C          -0.16404467910035      2.07703263278070     -0.67860125606617
  C           0.73382839768798      0.62156126418585     -2.37902234739438
  H          -1.01337550447820      2.16411342387792     -1.37451111944829
  C           0.04238300474876      3.41764436615026      0.02227710825455
  H           1.65057690206860      0.40371339851943     -2.94933967654159
  H           0.41800475744970     -0.31017494873458     -1.86391964998723
  H          -0.05463006331587      0.91782373658007     -3.09044766317005
  H           0.23845702675337      4.20863847193365     -0.71974291331597
  H          -0.84804476474027      3.69665424153928      0.60781107981831
  H           0.90403323889135      3.35321036753002      0.70337861494328
  C           0.42820311006752      0.41325253495326      1.07086569527553
  C          -0.52546134184220      0.96952200523060      0.33551744690026
  O           1.27821393159044     -0.08255597113083      1.72628892769010
  Li          2.65084784932754     -0.24881294285616      0.02190569551707
  O           2.29823508436626     -2.06257250867263     -0.55332510359666
  O           4.51517122850401     -0.21286314393456      0.43808389599292
  C           1.15788229121091     -2.83355739993175     -0.21878511342458
  H           0.32474534931761     -2.63381058145352     -0.91685631006690
  H           1.39787447759827     -3.91128301598895     -0.24419986707870
  H           0.85606625875086     -2.55966925930198      0.80054437106681
  C           2.87522015623552     -2.41504631778526     -1.79819379164948
  H           2.13860676767033     -2.32557104307060     -2.61610362024203
  H           3.71243253071104     -1.72864042815696     -1.99063051656565
  H           3.25815458748716     -3.45083399853156     -1.77009684630475
  C           5.35629172861306     -1.31297892102486      0.72396007171142
  H           5.87036197369861     -1.17333069078138      1.69197665171154
  H           4.72675760266894     -2.21197018809269      0.77537121788278
  H           6.11459300650678     -1.44461130198313     -0.06932545333796
  C           5.19115809113578      1.03014940778948      0.34742727966595
  H           5.96509677114600      0.99635147112591     -0.44071193272799
  H           4.43719567158941      1.78694050851553      0.08886991645970
  H           5.66813367354851      1.28651068897534      1.31042901831888
  C          -1.93006338585642      0.54412776486291      0.56069772775554
  C          -3.00776180410299      1.37771567269617      0.21340986383574
  C          -2.22985141879228     -0.71006326467199      1.12880797551407
  C          -4.32892864111086      0.98081037278213      0.42478504151645
  H          -2.82508505172558      2.36351454793592     -0.21993723261318
  C          -3.54316817501356     -1.11324947940905      1.35432369639471
  H          -1.41966953800735     -1.39826140537642      1.38926212404462
  C          -4.58978018771166     -0.26220826731491      0.99702920391683
  H          -3.75549578959005     -2.09005488532684      1.79549071760155
  H          -5.15466013090852      1.64177982728978      0.15054298549874
  Cl         -6.23790893051458     -0.76240848120841      1.26562529733142
*

