#
#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
%geom constraints {A 13 12 14 C} end end
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
 N                  0.91133423    1.45490762   -1.50587566
 O                  2.06484359    0.94567714   -0.93016261
 C                  0.07187041    2.03479896   -0.47064432
 C                  0.23279394    0.40852032   -2.24707598
 H                 -0.83567821    2.41387131   -0.96500970
 C                  0.78413001    3.19429888    0.21672456
 H                  0.86758583    0.09420257   -3.09126185
 H                  0.02699390   -0.48718472   -1.62518240
 H                 -0.72129212    0.78707233   -2.65168478
 H                  1.10487315    3.93537879   -0.53284404
 H                  0.11579023    3.68764897    0.93985344
 H                  1.68109171    2.84064522    0.74650091
 C                  0.52427990    0.43729750    1.30228609
 C                 -0.41484637    0.96609537    0.54931546
 O                  1.36823554   -0.03791223    1.97895102
 Li                 2.64828346   -0.30335571    0.17512541
 O                  2.21236112   -2.15095779   -0.10864967
 O                  4.53115425    0.00213019    0.61333562
 C                  1.62518766   -3.09617033    0.76382111
 H                  0.61553490   -3.37788642    0.41399684
 H                  2.24659926   -4.00755966    0.83042889
 H                  1.55005370   -2.63711306    1.75831933
 C                  2.32788332   -2.60053413   -1.44595174
 H                  1.33761816   -2.86022666   -1.86089785
 H                  2.76057498   -1.78354847   -2.03965207
 H                  2.98613427   -3.48622267   -1.50543426
 C                  5.36400230   -0.49946062   -0.41816279
 H                  6.42768510   -0.43540030   -0.12701447
 H                  5.10216916   -1.55521634   -0.57737788
 H                  5.21344815    0.06172773   -1.35786177
 C                  4.80648566    1.35623865    0.93590775
 H                  4.63642696    2.01034188    0.06364972
 H                  4.12796959    1.65177604    1.74820860
 H                  5.84986635    1.46592183    1.28193941
 C                 -1.80590150    0.44068172    0.49492841
 C                 -2.87128974    1.31843335    0.26253397
 C                 -2.10268263   -0.93183250    0.60159304
 C                 -4.18282280    0.86150197    0.10464187
 H                 -2.68395509    2.39353860    0.19475908
 C                 -3.40432262   -1.40058888    0.45753519
 H                 -1.29255112   -1.64837651    0.77209595
 C                 -4.45444814   -0.50794385    0.18754330
 H                 -3.62346636   -2.46957456    0.52591196
 H                 -4.97624201    1.58534209   -0.08637527
 O                 -5.68947879   -1.04899702    0.01335418
 C                 -6.76185532   -0.18364009   -0.31976256
 H                 -6.56557052    0.35428184   -1.26309801
 H                 -7.64778221   -0.82008105   -0.44662181
 H                 -6.95577782    0.54665487    0.48437690
*

