#
#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           1.03562486255419      1.61495017376436     -1.57417875978098
  O           1.61051896881870      1.12567961381354     -0.35894616236508
  C          -0.39455446383705      1.83253718081588     -1.22804820620936
  C           1.22167170130564      0.57106184511759     -2.57469039092651
  H          -0.98495083824082      1.59966409005061     -2.13011103313291
  C          -0.62901000088393      3.29096960545942     -0.83669931475527
  H           2.29753714577731      0.38301096300982     -2.70220986036108
  H           0.71477878630565     -0.37523290846798     -2.30665749105731
  H           0.81821744445736      0.94008253810249     -3.52916660227466
  H          -0.40778735073459      3.96793944155575     -1.67826549163947
  H          -1.67580464726462      3.44565544707194     -0.53064261220135
  H           0.01725735417788      3.56378232330625      0.01326417569745
  C           0.59188532718250      0.50054809923591      0.40977925761730
  C          -0.63572658933428      0.84226156054428     -0.10497748627538
  O           1.04820708215517     -0.21345307419505      1.33980504262633
  Li          2.76071422284836     -0.39810207960055      0.43383381832102
  O           2.77015572230087     -1.94565387561962     -0.67609312279999
  O           4.53032205233220      0.15798160360541      0.82490884294853
  C           1.67513344725242     -2.84689781693292     -0.71473285641851
  H           1.19439995555126     -2.83360024609860     -1.70883620226460
  H           2.01049030902848     -3.87539689835222     -0.49133960443488
  H           0.95172956213214     -2.52283387200344      0.04537584178388
  C           3.75455562253712     -2.19941086432318     -1.66180745180672
  H           3.30888949536846     -2.18517926527631     -2.67219462517433
  H           4.51549880542931     -1.40963951270909     -1.59300304961676
  H           4.23323114066466     -3.18075094509142     -1.49415792347275
  C           5.59319650918569     -0.72232130543950      1.14822396586882
  H           5.92218421012595     -0.56975658960077      2.19126082558943
  H           5.22723113069735     -1.75228902407414      1.03327381292676
  H           6.45122891148552     -0.56325432209255      0.47134459619004
  C           4.86835767937147      1.53200098441650      0.93629953582036
  H           5.70082339534551      1.78238181200653      0.25523027963655
  H           3.98132067135924      2.11640447417609      0.65601264135862
  H           5.15914425137937      1.77889752003731      1.97253037225080
  C          -1.93110164866437      0.38263668133726      0.36144569237648
  C          -3.12451213536029      0.78802903256966     -0.27932236469746
  C          -2.06036805849825     -0.49651522145771      1.46456659859402
  C          -4.37475172126842      0.34359799993776      0.14893769689306
  H          -3.07863573935191      1.46638914592172     -1.13524137291260
  C          -3.30554136956611     -0.94480430540795      1.89656865613929
  H          -1.15865213355230     -0.82710460882551      1.98424558042796
  C          -4.46168632146194     -0.52324166004668      1.23713021418271
  H          -3.38230797434663     -1.62348520423270      2.75026876320116
  H          -5.28329141801495      0.67066304847124     -0.36349544911058
  Cl         -6.02536364424522     -1.08362875316658      1.78031047441341
*

