#
#Opt
#
! opt freq wb97x-d3bj def2-svp def2/J tightscf tightopt
%pal nprocs 8 end
%maxcore 8000
%basis newgto O "ma-def2-svp" end end
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
 N                  1.93318544    2.16359900   -0.55774091
 O                  2.26054157    1.10962911    0.35685961
 C                  0.47943927    2.38087764   -0.33521546
 C                  2.23796854    1.66844309   -1.89352845
 H                  0.03973500    2.67489187   -1.30163837
 C                  0.26766492    3.50084776    0.68256869
 H                  3.31026907    1.43734081   -1.95672246
 H                  1.65320682    0.76918968   -2.16504854
 H                  2.01574999    2.47312772   -2.60816391
 H                  0.66337515    4.45717308    0.30431032
 H                 -0.80506860    3.62759670    0.90124099
 H                  0.78014729    3.25787347    1.62792018
 C                  1.10682080    0.34610897    0.61859561
 C                 -0.00307714    1.02071143    0.13016325
 O                  1.34385438   -0.72754829    1.21167412
 Li                 3.19914616   -0.74925139    0.56881650
 O                  3.10020224   -1.85706802   -0.97841880
 O                  4.99210994   -0.46979517    1.12917714
 C                  2.02707253   -2.78631833   -1.08479924
 H                  1.22001393   -2.38322445   -1.72582119
 H                  2.38648445   -3.74107307   -1.50466927
 H                  1.63160738   -2.95757463   -0.07518330
 C                  3.79442017   -1.63786346   -2.19777042
 H                  3.09604414   -1.30702110   -2.99127568
 H                  4.54905443   -0.85473405   -2.03237701
 H                  4.30258711   -2.56216881   -2.52391286
 C                  6.07835117   -1.23775358    0.63550719
 H                  6.82828445   -1.40286951    1.42836268
 H                  5.68412142   -2.20493177    0.29898212
 H                  6.56060506   -0.72853178   -0.21509352
 C                  5.37748271    0.80428097    1.61903205
 H                  5.79015432    1.42394981    0.80253842
 H                  4.48071677    1.28983889    2.02691756
 H                  6.13526046    0.69946429    2.41818761
 C                 -1.35153948    0.54044473    0.11732795
 C                 -2.42308913    1.37359835   -0.31202791
 C                 -1.67940434   -0.79078501    0.50972882
 C                 -3.73451510    0.92763214   -0.31060554
 H                 -2.21589268    2.39568253   -0.63845566
 C                 -2.98732209   -1.24113696    0.50933708
 H                 -0.87199654   -1.46405242    0.80634470
 C                 -4.01953694   -0.37854172    0.10861296
 N                 -5.38897232   -0.84069125    0.12883576
 O                 -5.61613592   -1.98644886    0.49874458
 O                 -6.27196132   -0.06870223   -0.22039157
 F                 -3.27828890   -2.50363000    0.88874404
 F                 -4.73667689    1.74181269   -0.70466362
*

