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

* xyz 0 1
  N          -1.74476821063598     -0.40407192912010     -1.25713076815738
  O          -0.56651965772108      0.23393705496591     -1.16013291232670
  C          -2.74553428540541     -0.08297615661698     -0.43814517871569
  C          -1.65900282593825     -1.74275515734833     -1.81711917668311
  H          -3.66064297128253     -0.63980433063802     -0.62594777098127
  C          -2.88039684650900      1.34341821623366     -0.00393385768950
  H          -1.17896171738017     -1.68936852940421     -2.79936661688285
  H          -1.05160098767563     -2.38354112002636     -1.15995030218345
  H          -2.65881735982164     -2.17432010425780     -1.92345348718123
  H          -3.03013995283602      1.98538502199860     -0.88315837353988
  H          -3.74131492590809      1.45068114629760      0.65972864605255
  H          -1.98544585709519      1.69419110316776      0.51504575608072
  C          -1.27506607614503     -0.57596038736889      1.88715743565349
  C          -2.36348334949334     -1.01056439291826      1.41026563926867
  H          -3.00232992042624     -1.86086998883274      1.55972175410096
  O          -0.24282356713404      0.00358716623534      2.17622351086099
  Li          0.54057576051909      0.16872240854140      0.34904194254080
  O           1.79335555099038     -1.32052398475583      0.19295007398281
  O           1.63399693352130      1.81476542197016      0.23864781106412
  C           2.64866885387945     -1.77854348195092      1.23945079575377
  H           2.56204293821393     -2.86727457154445      1.36559529019529
  H           3.69738144089764     -1.52379092245052      1.02792924200496
  H           2.33203787933445     -1.28284724958676      2.16035084068152
  C           2.10981630772175     -1.91485326139634     -1.06585984417464
  H           1.92881683851058     -2.99922520879528     -1.03990606259540
  H           1.45880870937641     -1.45153612783747     -1.81122977651925
  H           3.16234195637898     -1.73721919814194     -1.33125597790940
  C           2.43303808408508      1.80472198086814     -0.94813687880169
  H           3.07373954616667      2.69683825147612     -0.98907701136020
  H           3.06374267382707      0.91287299831870     -0.90863129068048
  H           1.80142914031515      1.76989355776481     -1.84760057534048
  C           0.82114481074111      2.99109510776906      0.30765330148647
  H           0.13371682302608      3.04369381907009     -0.54824407444620
  H           0.24870782166560      2.93696674410526      1.23731701540030
  H           1.45093444223689      3.89189910420860      0.32507888104139
*

