#
#Opt
#
! opt freq wb97x-d3bj def2-svp def2/J tightscf tightopt
%pal nprocs 8 end
%maxcore 8000
%scf guess moread
moinp "temp.gbw" end
%basis newgto O "ma-def2-svp" end end
%geom calc_hess true end
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
  N           1.10238147249659      1.23828741974096     -1.59165657943478
  O           2.35763223394653      0.96465483053055     -1.37791156222228
  C           0.55895309611885      2.34690197677649     -1.21801824959805
  C           0.34067601759205      0.18505848515576     -2.26712035640276
  H          -0.50298041692190      2.46764819314699     -1.44257702555986
  C           1.34619960962257      3.37419988877761     -0.49181713969165
  H           0.83820624784137     -0.03668264563459     -3.22086067156881
  H           0.35863083067048     -0.70572508219407     -1.62503469295156
  H          -0.69291130541865      0.51104325111492     -2.43571645080255
  H           2.26070951537131      3.62808583693289     -1.05210008193327
  H           0.74637843707151      4.27918997792162     -0.32888641467453
  H           1.66550763236024      2.96542674010264      0.48222119702735
  C           0.39143177800435      0.40567364024733      1.47485580274918
  C          -0.77868585536066      0.08911415875476      1.24109109538208
  O           1.57258463726263      0.71953439677099      1.70090356409868
  Li          2.80603002545775      0.20249913962436      0.32845548714057
  O           2.64419548873132     -1.73078562342315      0.16911844311022
  O           4.69043645812733      0.62560352139065      0.62522589003094
  C           2.18747080624043     -2.55062599313279      1.22792198209458
  H           1.19847991348559     -2.98322017903415      0.99227412363636
  H           2.90182079426690     -3.37097285257685      1.42389179035184
  H           2.10052681469819     -1.92071630628776      2.12313523209234
  C           2.81311701293555     -2.41633173814070     -1.05499870732483
  H           1.86483923545969     -2.88099039601061     -1.38204337508830
  H           3.13233007173958     -1.68263953628768     -1.80758285656086
  H           3.57989393391463     -3.20723333514647     -0.96159325330197
  C           5.64494660949969     -0.17377667760993     -0.04800099530044
  H           6.65240441532637     -0.02312846660054      0.37978520374400
  H           5.35303680653405     -1.22468921792984      0.08260803835462
  H           5.67445669158522      0.06658480322578     -1.12653802237687
  C           4.98047860577223      2.01088483890528      0.56870946251077
  H           5.01566711023201      2.36634369755385     -0.47637648992185
  H           4.18379601482173      2.54266467942023      1.10709282582308
  H           5.94871934988826      2.22595612692969      1.05557531121754
  C          -2.12565761661434     -0.24302760760235      0.87948310154552
  C          -3.20387799673736      0.62155170436306      1.17595057052408
  C          -2.42931770126588     -1.44352315776142      0.19723882061446
  C          -4.51208290537155      0.31019000282069      0.81089261638259
  H          -3.00438884712026      1.55805167076876      1.70396488507789
  C          -3.73402147142218     -1.76420193682422     -0.17253675115180
  H          -1.61980857505704     -2.13843290053859     -0.04365758085267
  C          -4.77087285994864     -0.88323465310116      0.13630114585434
  H          -3.94861257865116     -2.69773045806613     -0.69920040507579
  H          -5.33208301818596      0.99280734560038      1.04867668804864
  Cl         -6.40713574871867     -1.27855091039722     -0.32547739446917
*

