#
#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           1.95147872764239      2.18855162852977     -0.69036122547185
  O           2.69641344780753      1.40189126870605      0.17033115933616
  C           0.62814714193322      2.24786510888309     -0.10634183128669
  C           1.94915021352416      1.59706453934788     -2.01770338793840
  H          -0.06786652030894      2.60433048537322     -0.88163159103577
  C           0.58389097673414      3.20201042275678      1.08526169558986
  H           2.98326753307058      1.56720640873217     -2.39525991287572
  H           1.54890221374862      0.56188603106452     -2.02252766112270
  H           1.34795046848351      2.21522155697392     -2.70377759895505
  H           0.84093268175811      4.22369582883527      0.76300291124983
  H          -0.41962888661751      3.21947554767861      1.53940486494163
  H           1.30769607740737      2.87774025850059      1.84737938379226
  C           1.06314546076719     -0.03191878238897      0.85192061502398
  C           0.18599609817036      0.82892296296129      0.31387166898082
  O           1.83351732630516     -0.78722603281059      1.32521851590426
  Li          3.57410664148899     -0.16930764275947      0.02689171056259
  O           3.63221727655357     -1.47506185253174     -1.37209864113781
  O           5.19949275624619     -0.30216721360682      1.01260783087699
  C           2.54009270783472     -2.24389601014027     -1.84508918328624
  H           2.15749391018027     -1.83929862128247     -2.79882857805341
  H           2.84262563129964     -3.29540966239254     -1.99598595967338
  H           1.74426548210231     -2.20449374692935     -1.08909128154395
  C           4.72177727517834     -1.42222579571506     -2.27708104009155
  H           4.40714529601616     -0.99207517519281     -3.24445507327908
  H           5.49934176189916     -0.78320259916958     -1.83511919411076
  H           5.13700853595241     -2.43118841761793     -2.44869753867904
  C           6.06700073143001     -1.41608042600705      1.10752332207781
  H           6.15722328704258     -1.75360746194634      2.15548761267378
  H           5.63990560989539     -2.22883076627514      0.50397084541127
  H           7.07163396513663     -1.16512799940736      0.72199082483116
  C           5.60945679082410      0.81982323795648      1.77785589765563
  H           6.59935487619749      1.17915282552827      1.44372929129134
  H           4.85850513577135      1.60719825510438      1.62329901556041
  H           5.66216881796590      0.56090914840763      2.85045935248302
  C          -1.21942540604631      0.41563917715765      0.24359815010594
  C          -2.23918172825194      1.33643576061483     -0.06494917387735
  C          -1.61096667112807     -0.91990732212722      0.48117830883068
  C          -3.57960897099536      0.94855564286015     -0.14256017766570
  H          -2.00625524239405      2.38675595276272     -0.23759328608680
  C          -2.94546519272257     -1.31732092282503      0.43282103974371
  H          -0.86299987095396     -1.68469536686048      0.70288285727265
  C          -3.94040656836378     -0.38040471073421      0.11182756748216
  N          -5.34325212485656     -0.79117140598711      0.04387866134809
  O          -5.71641855665079     -1.64880245930907      0.81922398429233
  O          -6.04906205922461     -0.25041443777525     -0.78384447079725
  C          -4.55155595328763      1.98045005575444     -0.43073934485252
  N          -5.26808801867141      2.86160469731280     -0.64663496045261
  C          -3.23207841376186     -2.71597598305101      0.66334634427552
  N          -3.37856257320029     -3.84906647862556      0.83983044794379
*

