#
#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                  0.84932514    0.97949034   -1.63456718
 O                  2.12494678    0.73718643   -1.28181694
 C                  0.09600144    1.77732813   -0.89193060
 C                  0.24644851   -0.04137803   -2.46423415
 H                 -0.90275843    1.95316561   -1.30164104
 C                  0.74841099    2.90091001   -0.14008016
 H                  0.87358700   -0.20611393   -3.35295522
 H                  0.17620016   -0.98874715   -1.89892559
 H                 -0.76123356    0.26593635   -2.77865710
 H                  1.21335493    3.59507691   -0.86148045
 H                 -0.00031335    3.44863817    0.44790872
 H                  1.53839257    2.53386964    0.52839222
 C                  0.34164964    0.24370340    1.32036712
 C                 -0.67103955    0.64048844    0.66868661
 O                  1.40740121   -0.01581810    1.84033909
 Li                 2.63902924   -0.19485236    0.24793765
 O                  2.82163010   -2.10086575   -0.08220236
 O                  4.43892732    0.45377846    0.75140432
 C                  3.00124234   -3.04825390    0.94877891
 H                  2.23454520   -3.84274369    0.89412663
 H                  4.00261008   -3.51320855    0.88801438
 H                  2.90530611   -2.52358491    1.90942142
 C                  2.90058218   -2.63541871   -1.38684527
 H                  2.08770326   -3.36333510   -1.56542493
 H                  2.79921292   -1.79956166   -2.09180018
 H                  3.87099109   -3.13981265   -1.54961621
 C                  5.38864800    0.30029005   -0.28459166
 H                  6.41797115    0.35736135    0.11401424
 H                  5.23564201   -0.68893381   -0.73880786
 H                  5.25869476    1.07685561   -1.05961453
 C                  4.50306237    1.71703292    1.38339050
 H                  4.32844450    2.53288609    0.65858643
 H                  3.72521795    1.74666169    2.15886796
 H                  5.48957442    1.86777861    1.85881557
 C                 -2.08935439    0.32888326    0.51362161
 C                 -3.02233421    1.34743431    0.24081465
 C                 -2.56602612   -0.99443721    0.61325437
 C                 -4.37928460    1.05637552    0.08027178
 H                 -2.67760652    2.38310113    0.16809338
 C                 -3.92127705   -1.28196579    0.45571836
 H                 -1.85414529   -1.80032195    0.81551462
 C                 -4.83639285   -0.25864965    0.18674142
 H                 -4.25876513   -2.29390727    0.53924223
 H                 -5.06905295    1.84930316   -0.12068939
 Cl                -6.54595295   -0.62532610   -0.01463540
*

