#
#Opt
#
! opt freq wb97x-d3bj def2-svp def2/J verytightscf tightopt
%pal nprocs 8 end
%maxcore 8000
%basis newgto O "ma-def2-svp" end end
%scf guess moread
moinp "TS19b_temp.gbw" end
%geom constraints {A 13 12 14 C} end
inhess read
inhessname "TS19b_temp.hess"
trust 0.3 end
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
  N           1.97866382241787      2.18852824285985     -0.74119506308210
  O           2.69484245378296      1.40391937356127      0.17036693372352
  C           0.62540827506659      2.24730717590318     -0.10687278577998
  C           1.94659474805097      1.59519202710819     -2.01771905289650
  H          -0.07107494497280      2.60213725759532     -0.88249322142842
  C           0.58050512348623      3.20306995351326      1.08342654417523
  H           2.98061776182219      1.56602053781779     -2.39563546245233
  H           1.54762560020057      0.55949726392270     -2.02098044406984
  H           1.34440317908724      2.21163744847677     -2.70448118328886
  H           0.83679343833602      4.22449313636406      0.75971226817588
  H          -0.42301919123084      3.22045398117258      1.53757908641369
  H           1.30457349561658      2.88041786753778      1.84599340043395
  C           1.06242186098646     -0.03061260259127      0.85490703100375
  C           0.18452185351409      0.82850236599466      0.31527376606783
  O           1.83339115868928     -0.78435204652273      1.32955731351500
  Li          3.65568366902981     -0.18560455111617      0.02825530551862
  O           3.63474600537768     -1.47472388186907     -1.36786466606006
  O           5.20055745595924     -0.29574865326085      1.01561320466906
  C           2.54314827647584     -2.24586014021610     -1.83841953961260
  H           2.16055558391824     -1.84487609650001     -2.79369471065619
  H           2.84632417354972     -3.29772993880810     -1.98552058335912
  H           1.74709109675209     -2.20426361275096     -1.08277844576489
  C           4.72444333107402     -1.42426299189275     -2.27282060989916
  H           4.40983150767291     -0.99710105665343     -3.27151367719013
  H           5.50173087967311     -0.78366670607811     -1.83264725139574
  H           5.14003537094850     -2.43357625481088     -2.44136713027889
  C           6.06903884619692     -1.40873468658007      1.11272083902883
  H           6.15984041704836     -1.74389138344236      2.16140307769341
  H           5.64247289637786     -2.22318009109113      0.51110313576117
  H           7.07334104259179     -1.15777825051348      0.72636026245407
  C           5.60985242568298      0.82816589963506      1.77840226271693
  H           6.59924163058816      1.18777856930874      1.44305575966533
  H           4.85807951727785      1.61452711818406      1.62267232234074
  H           5.66333886025467      0.57146969161862      2.85151149471556
  C          -1.22041341802448      0.41347225586975      0.24486698314417
  C          -2.24110364511661      1.33265478240278     -0.06547728531427
  C          -1.61059140973258     -0.92223491931897      0.48387952302951
  C          -3.58101228232582      0.94305596386856     -0.14374787862304
  H          -2.00932323526648      2.38307011153020     -0.23915791842803
  C          -2.94458671256223     -1.32134121102595      0.43485320127225
  H          -0.86191470522197     -1.68587882260142      0.70717059775400
  C          -3.94043778388587     -0.38607859865072      0.11182848626476
  N          -5.34271016204370     -0.79867679701602      0.04297438181879
  O          -5.72530055582287     -1.61680367798690      0.81805692225694
  O          -6.14867380153155     -0.25884120142061     -0.78522876377225
  C          -4.55389738549041      1.97349402448150     -0.43404059238945
  N          -5.27112486725599      2.85366228263784     -0.65163418122089
  C          -3.22954855189223     -2.72008986141860      0.66697737118344
  N          -3.37450100619840     -3.85310978889385      0.84519173943032
*

