#
#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          -1.78172032498868     -0.48122029858684     -1.29924720210083
  O          -0.59273598640487      0.14452272245151     -1.21892579500113
  C          -2.76997736753113     -0.11883403962669     -0.48768336337258
  C          -1.71504216182138     -1.83130084853420     -1.81330724116913
  H          -3.70052549730863     -0.66857908808822     -0.65576790479173
  C          -2.88882022466354      1.32644128065963     -0.09673608195146
  H          -1.21032879216472     -1.82213349243408     -2.79073731504228
  H          -1.13684154907729     -2.47054661997929     -1.11989467881218
  H          -2.72711343379223     -2.24542833736264     -1.92881873443322
  H          -3.07931993204536      1.92923082397552     -1.00167817363517
  H          -3.72325171067489      1.46540769355056      0.60393155293410
  H          -1.96266297031558      1.69649663260695      0.36264216371819
  C          -1.33476679563081     -0.54051756783726      1.80918421538545
  C          -2.42284519033508     -1.00788209350682      1.35768281428792
  H          -3.10710826245506     -1.81884631795052      1.57915395064121
  O          -0.29730458839886      0.03055712220930      2.08290849199148
  Li          0.54532822633166      0.14568393513811      0.25186694058184
  O           1.82699641690856     -1.30317302442741      0.15872415701384
  O           1.63884724900587      1.77583434067606      0.20963266186826
  C           2.73459651553190     -1.59738232108709      1.20042615648107
  H           2.68624620797002     -2.66674086898399      1.47593025298287
  H           3.77053238949003     -1.35096682508897      0.90296749943675
  H           2.45370985979665     -0.98900075702308      2.07113030008994
  C           2.06173501191680     -2.02244531416716     -1.03537022139566
  H           1.89657243375999     -3.10478787553913     -0.88185988414493
  H           1.35396858622869     -1.64710774543748     -1.78636517672142
  H           3.09654622219225     -1.86802318010658     -1.39270338269041
  C           2.40031166415416      1.86762906053458     -0.98014764388859
  H           3.17743936830058      2.64777090034757     -0.88862464927349
  H           2.88497593633061      0.89452383585075     -1.14115795571911
  H           1.75534655349744      2.09926111156302     -1.84656700684885
  C           0.95527252255075      2.97402993865162      0.52784838785061
  H           0.26121769704694      3.26266346329992     -0.28202510003661
  H           0.38692279760188      2.79845154362754      1.45149351793812
  H           1.67124712899330      3.79903521062480      0.69597244782716
*

