#
#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          -1.65398067053313     -0.88948270795670     -1.27452319600880
  O          -0.39308213601561     -0.77096874406798     -1.58494048523691
  C          -2.46859305110443      0.11026413021728     -1.27940631345750
  C          -2.07421965028546     -2.23864598347785     -0.89091404657676
  H          -3.50212775142153     -0.10083533328475     -0.99792226843350
  C          -1.99831159938362      1.47478925176791     -1.62927654523451
  H          -3.14931140971974     -2.25556576569778     -0.67450344649859
  H          -1.83496118273804     -2.91856839354560     -1.71966902627361
  H          -1.49894956066476     -2.52132933638227      0.00107889012150
  H          -1.51540873248073      1.47465320144515     -2.62031982466957
  H          -2.83546399844421      2.18472585317352     -1.62429224708347
  H          -1.24049878732974      1.80520143425301     -0.90024525021196
  C          -1.36892644011879      0.35783093313817      1.82646695242573
  C          -2.27774413380105      1.13177433923256      2.13473423452499
  H          -3.07669742118278      1.78974593605725      2.42416707932271
  O          -0.44540133815539     -0.41759484771672      1.51046988067483
  Li          0.62437266255997     -0.25043205762426     -0.03764007009349
  O           2.21073293363534     -1.38438062537328      0.10072846941726
  O           1.24527639924015      1.58716737040650     -0.13499996412836
  C           3.05941502145290     -1.08259960063855      1.19217818087388
  H           2.62865587498456     -1.44577239226912      2.14268947626795
  H           4.05616898701872     -1.53854625452392      1.05175379611775
  H           3.16709180371731      0.01025435333184      1.23902791433045
  C           1.96609570552171     -2.76999879793958     -0.05631787286780
  H           1.48419422313612     -3.19185604647614      0.84466889113117
  H           1.29564357179169     -2.89036513456005     -0.91811274151724
  H           2.90862192439262     -3.31494827163213     -0.24594117855691
  C           1.67426709887961      2.14160641655150     -1.36196261000245
  H           2.72810409362587      2.46927977388836     -1.29841002992991
  H           1.58317119768925      1.36263588905892     -2.13167122281386
  H           1.04889062657282      3.00712507785807     -1.64733199104484
  C           1.26887253283438      2.49362552637594      0.95015620719485
  H           0.58796328020154      3.34492191535202      0.76793254342759
  H           0.93364910320687      1.95342544164997      1.84531388024020
  H           2.29039302440058      2.88248986701191      1.11515683215063
*

