#
#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           1.94394213318016      0.95316459805585     -1.76439682449546
  O           3.14533830468161      0.54150959263827     -1.47787855886848
  C           1.57319908148281      2.17882857593682     -1.60651244728101
  C           1.03555591457350     -0.07911962553495     -2.27013039365051
  H           0.54117991171446      2.41274411630197     -1.87659494394173
  C           2.50878744199938      3.19460160408884     -1.06233005304064
  H           1.48967430461463     -0.52156280510098     -3.16695766122797
  H           0.93366099525778     -0.84726023293699     -1.49202837153605
  H           0.05765218373517      0.35715845776804     -2.50735830989650
  H           3.44736827073580      3.20248700824750     -1.63993373838151
  H           2.05151919076473      4.19243503617012     -1.08189110288047
  H           2.77193660381958      2.93506383738661     -0.02282270048545
  C           1.15781176406987      0.72242744169405      1.37567498323369
  C          -0.05133925242699      0.53182369731612      1.18578625417215
  O           2.35751916104795      0.91384424509785      1.55956254324014
  Li          3.53158434426903      0.00299778857456      0.31291393303383
  O           3.08866375343135     -1.87895231876426      0.49935187994241
  O           5.45036542183259      0.21649533029928      0.56068690185901
  C           2.54580357285098     -2.44857674012072      1.67544733694468
  H           1.49988855672308     -2.76542678287840      1.51242341743400
  H           3.14035683634033     -3.32247154736633      1.99776422186423
  H           2.57194874189075     -1.68229162582326      2.46169400290861
  C           3.13919890812289     -2.76958858982361     -0.59801995145266
  H           2.12946195759991     -3.14188855134791     -0.85032139511030
  H           3.54491005879429     -2.21885534727202     -1.45748890968635
  H           3.78928206195881     -3.63472779601339     -0.37351780240875
  C           6.28065996729890     -0.82160676139663      0.07186851433635
  H           7.29929253075441     -0.73652050652661      0.49069638983497
  H           5.84155035938147     -1.77779200526002      0.38746026844446
  H           6.34259489379273     -0.79311786458200     -1.03133691845309
  C           5.93893857052561      1.51249350596994      0.26136492350391
  H           6.02439258752069      1.66158582459381     -0.82954747050068
  H           5.22889765968868      2.24261096919652      0.67390487772188
  H           6.92844575274215      1.67151418036162      0.72607516178897
  C          -1.40243556007417      0.28456016332612      0.86141558746861
  C          -2.42810933391245      1.20342867444103      1.19099626316205
  C          -1.79053597860807     -0.89442505351951      0.17905515321459
  C          -3.76165359191724      0.96109152679234      0.86579703531440
  H          -2.17119803346878      2.12896374920476      1.70904545252034
  C          -3.11717719397012     -1.13732207519414     -0.17117513838866
  H          -1.03350336968533     -1.63646624924212     -0.07918335708189
  C          -4.11627942806959     -0.21097732217067      0.17508267266382
  N          -5.50812301677350     -0.46399235812886     -0.18035706301371
  O          -5.72738686224229     -1.11837293225100     -1.18217174991514
  O          -6.37121626957120     -0.00651515307705      0.54416235168017
  C          -4.71878981125572      1.98612453289035      1.22082697700158
  N          -5.40808941094962      2.86406760534415      1.52275187570338
  C          -3.39698731279802     -2.38739022713172     -0.84362780096224
  N          -3.52630719147322     -3.41395345023335     -1.35996824633296
*

