#
#Single Point
#
! wb97x-d3bj def2-tzvppd def2/J tightscf defgrid3
%pal nprocs 8 end
%maxcore 8000
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
  N           1.32691860677258      1.28489541780328     -1.50880306694841
  O           2.54703473833200      0.85370435840025     -1.36144314064283
  C           0.93557697334828      2.43063277376393     -1.06310983434284
  C           0.41918239291175      0.36489339816924     -2.19971232747974
  H          -0.11139306989985      2.68747219112452     -1.23815664822182
  C           1.86805738643036      3.32051299270322     -0.32677162057860
  H           0.84961286752297      0.13669533029845     -3.18459892349005
  H           0.35746451452853     -0.55454133821729     -1.60310059606575
  H          -0.57381534246125      0.81868887411799     -2.30541988764735
  H           2.77912362596440      3.50014454872344     -0.92067611663914
  H           1.38492901622065      4.27715863681528     -0.08853190989494
  H           2.18501331449930      2.82793487869128      0.60848742568430
  C           0.65351269031488      0.37881768388498      1.52785879114371
  C          -0.55778943105092      0.23618324797776      1.32704110180387
  O           1.86706516181171      0.50560534250250      1.71633798633390
  Li          2.96967200222010     -0.08394392200775      0.25229318092157
  O           2.53011228933865     -1.96080016709798     -0.00553382095056
  O           4.89978285640782      0.09269200868346      0.47076451594473
  C           1.93706943405092     -2.76913505745230      0.99399092512790
  H           0.88580307199306     -2.99661400770864      0.74180468268041
  H           2.49294294489749     -3.71588150361876      1.11248196977888
  H           1.96696922028437     -2.20980201493379      1.93792233105221
  C           2.59200213129906     -2.57382198279868     -1.27767661005484
  H           1.58343323980485     -2.85697716045598     -1.62879319350926
  H           3.02534027296445     -1.84795585709167     -1.97956078753972
  H           3.22328492577542     -3.47965192411238     -1.24734768218896
  C           5.72955464130410     -0.78039314114759     -0.27292741088876
  H           6.75859743864238     -0.77854952343150      0.12891081667153
  H           5.31287341457492     -1.79324224663711     -0.18652585180299
  H           5.76056868949361     -0.48658406903227     -1.33816396388453
  C           5.35790361482084      1.43326473170253      0.47538111180746
  H           5.40949391391015      1.83819797977947     -0.55085293643827
  H           4.64744355345011      2.02872216539042      1.06547189363631
  H           6.35758547365687      1.50044642789282      0.94109205263044
  C          -1.92282857792872      0.06977565312954      0.97357253591778
  C          -2.93162181330742      0.94529035091222      1.46344884792402
  C          -2.32485492237451     -0.97600616891996      0.10058894447187
  C          -4.26072481974844      0.79104497667472      1.10011903252833
  H          -2.64894844904949      1.75794694020169      2.13883945166938
  C          -3.64994211648858     -1.13944656831466     -0.26766100895600
  H          -1.56813585776482     -1.66706312292081     -0.28637537258098
  C          -4.61303564760312     -0.25179572320869      0.23382309814267
  H          -3.94626097058179     -1.94799371102429     -0.93973581863847
  H          -5.02749860361123      1.47192971539789      1.48139398491591
  N          -6.00745356699314     -0.41795724156942     -0.15495845151445
  O          -6.29023002280477     -1.33339068454083     -0.91552304463312
  O          -6.83509220587902      0.36523451150146      0.29403834474524
*

