#
#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                  0.13214500    1.31243900   -1.66517500
 O                  1.31551000    1.04229700   -0.99628900
 C                 -0.83226200    1.86471100   -0.72658500
 C                 -0.35196100    0.10614100   -2.31005500
 H                 -1.76606400    2.03772900   -1.28272400
 C                 -0.33493300    3.19138400   -0.16282800
 H                  0.36056600   -0.19408500   -3.09528200
 H                 -0.45560100   -0.74240100   -1.60258300
 H                 -1.33026800    0.29556100   -2.78350000
 H                 -0.10773000    3.88716800   -0.98628900
 H                 -1.09648300    3.64841800    0.48838200
 H                  0.58794300    3.04365200    0.41792500
 C                 -0.19408000    0.56361300    1.22248200
 C                 -1.17779000    0.84956000    0.39544000
 O                  0.68762569    0.30731684    1.96376514
 Li                 2.03777400    0.00498000    0.23828200
 O                  1.84970100   -1.90147900    0.18930300
 O                  3.85057000    0.60794600    0.66360600
 C                  1.50557100   -2.81334600    1.21369800
 H                  0.58504000   -3.36611100    0.95315700
 H                  2.32132100   -3.53926200    1.38385300
 H                  1.33535100   -2.23875300    2.13368300
 C                  2.04471100   -2.50486200   -1.07631100
 H                  1.12601100   -3.01801300   -1.41249100
 H                  2.29320900   -1.70973000   -1.79271800
 H                  2.87126300   -3.23734700   -1.03836300
 C                  4.76273200    0.08920900   -0.28964000
 H                  5.80322100    0.32393200   -0.00249400
 H                  4.63827500   -1.00272700   -0.31368300
 H                  4.56433200    0.50298900   -1.29471000
 C                  3.94619800    2.01634800    0.80947500
 H                  3.70114600    2.52715100   -0.13747900
 H                  3.22751900    2.32277300    1.58217500
 H                  4.96337900    2.30233700    1.13167900
 C                 -2.44181100    0.06839600    0.38020500
 C                 -3.63993500    0.68174000   -0.02279400
 C                 -2.47240400   -1.29604200    0.72009400
 C                 -4.82727500   -0.04824100   -0.09697900
 H                 -3.64629500    1.74456200   -0.27878700
 C                 -3.66279000   -2.02186700    0.65429800
 H                 -1.54573900   -1.79926300    1.01558000
 C                 -4.84538600   -1.40399900    0.23816500
 H                 -5.74713100    0.45049900   -0.41719100
 H                 -3.66202200   -3.08420700    0.91661900
 H                 -5.77533500   -1.97657800    0.17519400
*

