#
#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                  1.04927006    1.88383826   -1.21663459
 O                  1.92199793    1.40509303   -0.25037420
 C                 -0.22188306    2.12409919   -0.56026187
 C                  0.94096121    0.91921412   -2.29578773
 H                 -0.97886054    2.27996922   -1.34507145
 C                 -0.15891993    3.36838983    0.32226810
 H                  1.93049314    0.79726874   -2.76387241
 H                  0.59926702   -0.07778845   -1.94587532
 H                  0.23805427    1.28587505   -3.06197685
 H                  0.09840143    4.25212956   -0.28394986
 H                 -1.12670054    3.54963592    0.81634167
 H                  0.61125486    3.23715250    1.09692911
 C                  0.20870833    0.26418496    1.03186450
 C                 -0.66513790    0.88790976    0.25275681
 O                  0.98757637   -0.29174716    1.72629098
 Li                 2.57075402   -0.20694002    0.20871273
 O                  2.36558174   -1.93980132   -0.62797482
 O                  4.36437182   -0.18169656    0.86635723
 C                  1.22323482   -2.77326464   -0.54358516
 H                  0.47814895   -2.50503603   -1.31444170
 H                  1.50672940   -3.83307404   -0.67074461
 H                  0.78403914   -2.63907692    0.45353120
 C                  3.10920565   -2.11672143   -1.82069036
 H                  2.47932580   -1.94027456   -2.71046532
 H                  3.93640230   -1.39227163   -1.81542836
 H                  3.52593996   -3.13851066   -1.87132256
 C                  5.20507309   -1.28972225    1.12123772
 H                  5.58632816   -1.26331422    2.15795037
 H                  4.60996552   -2.20213295    0.97807586
 H                  6.06244648   -1.30129409    0.42379469
 C                  4.99696211    1.07790531    1.01962079
 H                  5.86533234    1.16303844    0.34140821
 H                  4.25269093    1.84402799    0.76046745
 H                  5.33749481    1.21982480    2.06101192
 C                 -2.06912221    0.40502375    0.23784119
 C                 -3.12603101    1.25120412   -0.14141349
 C                 -2.38895808   -0.91811122    0.60203363
 C                 -4.44668908    0.80024971   -0.15546618
 H                 -2.92880040    2.28828804   -0.42162223
 C                 -3.70338182   -1.37692227    0.60213845
 H                 -1.59190472   -1.61517356    0.87890503
 C                 -4.72889714   -0.51144167    0.21926920
 H                 -3.93134634   -2.40677131    0.88727575
 H                 -5.25633436    1.47172139   -0.45130756
 C                 -6.18473896   -1.01342366    0.20749374
 C                 -7.31443440   -1.40294864    0.19835630
 H                 -8.31745270   -1.74879468    0.19024347
*

