#
#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           0.15945808499318      1.05541704587000     -1.47912924601260
  O           1.43329685859367      0.91216751239155     -1.25100117078062
  C          -0.50732237990088      2.08384135599949     -1.07846558169111
  C          -0.47569427386872     -0.05342427249260     -2.19424395774724
  H          -1.57293378162968      2.09609410923626     -1.31696198301758
  C           0.15172922457095      3.16440522991905     -0.30305891272873
  H           0.07628046285683     -0.21578363424413     -3.12970851470283
  H          -0.40137212120163     -0.94773014809743     -1.56080117445489
  H          -1.52759768291312      0.17820315225096     -2.40040065178919
  H           1.01785830922069      3.56305603961464     -0.85637813129280
  H          -0.55643973559733      3.97600759775573     -0.09058795558064
  H           0.53626795627042      2.75472742552607      0.64660036731983
  C          -0.25293551883403      0.20651162720398      1.62259042611513
  C          -1.39984163351188     -0.14021618786574      1.32448734008782
  O           0.91157793699670      0.53691548057231      1.90925105173969
  Li          2.07770828761239      0.20133670273852      0.41376555294630
  O           2.16029822862974     -1.73890209371658      0.23973370860205
  O           3.91200391958135      0.86302468570514      0.56029286526664
  C           1.74978215510940     -2.61122889374764      1.27530410140092
  H           0.76532654753570     -3.05763422524316      1.04590947288788
  H           2.48749280746551     -3.42139760246925      1.42052239932475
  H           1.67038628561805     -2.01881538906259      2.19632518927736
  C           2.31701902254473     -2.37284059081156     -1.01340284218674
  H           1.37746116564070     -2.86203489298561     -1.32934053761233
  H           2.58372495459618     -1.60198962300339     -1.74898163102947
  H           3.11629537061183     -3.13538842719138     -0.97151396565372
  C           4.91966518881658      0.18158427588277     -0.16269222622964
  H           5.92296089111450      0.46342483887291      0.20465837323160
  H           4.77080327789773     -0.89592366488051     -0.00904201689590
  H           4.85721907533926      0.40994176393286     -1.24248170300291
  C           4.01695896880008      2.27268013131431      0.47480922082442
  H           3.94413860168783      2.61279074264015     -0.57338393937614
  H           3.19107749423677      2.70617562355466      1.05567280380914
  H           4.97630460929726      2.61808026170918      0.90074733924358
  C          -2.71420558448972     -0.40373179636758      0.80935523136716
  C          -3.69032755362344      0.61651980102068      0.73799284934963
  C          -3.07490795707894     -1.68171057982925      0.32534832739295
  C          -4.95654173986822      0.37058321918834      0.20661593524454
  H          -3.43841733590834      1.61477902858082      1.10804560148475
  C          -4.34200947911959     -1.92293969242629     -0.20577373939564
  H          -2.33933845699179     -2.49040192927413      0.36943097378807
  C          -5.29285635972047     -0.89991824402309     -0.27002030698820
  H          -5.68990794198574      1.18237900042177      0.16444877190133
  H          -4.58995252241232     -2.92355401265815     -0.57437505408940
  H          -6.28608262698239     -1.09113175151213     -0.68687866034723
*

