#
#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          -2.08951012362394     -0.29724176480527     -1.11338719025060
  O          -0.86058470855166      0.28359120967267     -0.84018856644257
  C          -2.99022085616185      0.03941819366041     -0.02357494419056
  C          -1.92178457290411     -1.72798325354691     -1.27535700899266
  H          -3.89094902279387     -0.58828561467303     -0.12516089589937
  C          -3.40855111513932      1.50722055183792     -0.09948639115810
  H          -1.28665736754584     -1.91630698636571     -2.15547926039466
  H          -1.43771804499182     -2.20248160056531     -0.39425670326980
  H          -2.89966612990815     -2.20818447329241     -1.44662672853644
  H          -3.90556666176252      1.71166489967376     -1.06205060636823
  H          -4.10441496189611      1.76087178559731      0.71618805466377
  H          -2.52089461775356      2.15226165666728     -0.01811900729787
  C          -1.10228412715666     -0.09534273324162      1.64173580290037
  C          -2.36901468626931     -0.28022955721981      1.34630842074056
  H          -3.00522971727176     -0.64880002110068      2.15720426697119
  O           0.03979336322805      0.07135010325661      1.90809162753914
  Li          0.76466334328889      0.04916478551704     -0.18605586996760
  O           2.00337409139139     -1.42418124116101     -0.18865426218847
  O           1.93312717727747      1.60608959840922     -0.15598741153371
  C           2.93979483003662     -1.48769088996676      0.87208077111044
  H           2.58379457445778     -2.16255531718124      1.67082647431767
  H           3.91915374513809     -1.84436280691580      0.50592104674008
  H           3.05386690329171     -0.47426464537192      1.28058542673628
  C           1.77675247521707     -2.67009273094273     -0.82205833879410
  H           1.33983299624057     -3.39880760382999     -0.11557554142766
  H           1.07617623075664     -2.50329531828151     -1.65101348120028
  H           2.72139056498873     -3.07924848348438     -1.22277010269344
  C           3.00970989701340      1.68571734743673     -1.07154132364565
  H           3.77588832205740      2.39626881972201     -0.71313542021344
  H           3.45520040108195      0.68464152307825     -1.15305095153654
  H           2.65815873939011      2.00861840001983     -2.06843774522395
  C           1.27230589624801      2.84285681960618      0.04819600525516
  H           0.82416143696939      3.21066223854617     -0.89200385527891
  H           0.47602016040114      2.67841044765962      0.78643117817581
  H           1.97706531525608      3.60012167158507      0.43578025135414
*

