#
#Opt TS slowconv
#
! optts freq wb97x-d3bj def2-svp tightscf tightopt slowconv
%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     0.902395303935      1.246461447246     -1.570152959600
O     2.169193910409      0.921670489898     -1.233603082685
C     0.174725041653      1.978459633264     -0.720869425533
C     0.251853034968      0.290412152777     -2.439675331292
H    -0.822537550964      2.219279538687     -1.103790693861
C     0.872196221834      3.055155376347      0.064781629032
H     0.866286137233      0.144313769832     -3.341311963011
H     0.142044560891     -0.682558839595     -1.924406222349
H    -0.743101318675      0.657603347452     -2.732304203683
H     1.297773080811      3.793479752220     -0.636541829656
H     0.162183091541      3.566297372032      0.729984001859
H     1.700084834290      2.649420333893      0.661396477577
C     0.497288771584      0.343537991001      1.367025660111
C    -0.522518414305      0.727536900257      0.703993835398
O     1.550173722368      0.122169645000      1.910623150690
Li    2.733328210596     -0.055982556005      0.228755518564
O     2.769822787897     -1.956754871238     -0.108260831971
O     4.538189277741      0.442802813928      0.780892060801
C     2.987219681968     -2.928009359655      0.895493108919
H     2.187883344172     -3.691992008423      0.883829101457
H     3.963493003008     -3.427633343480      0.755572944684
H     2.979748687752     -2.414368351430      1.867253033833
C     2.758962897863     -2.475644664168     -1.424682544861
H     1.913861987056     -3.175210778197     -1.564542564287
H     2.647519351345     -1.624951109575     -2.110458761772
H     3.702280138338     -3.007947491575     -1.646314177097
C     5.511491404907      0.144621303051     -0.203682423877
H     6.528554428819      0.188982356105      0.225550745677
H     5.317877223200     -0.875390141118     -0.564949550133
H     5.446615831598      0.849613235527     -1.051998428358
C     4.674541143669      1.743106262497      1.326308958466
H     4.574596948243      2.514981156781      0.542047633696
H     3.881070086060      1.876558626931      2.074562789866
H     5.656796913278      1.857872125874      1.819331070113
C    -1.879128846336      0.244065348667      0.478534465625
C    -2.921909263839      1.150637125824      0.206609269803
C    -2.171559202043     -1.136978660433      0.499896693090
C    -4.206214376113      0.678999799051     -0.033261714167
H    -2.749801957363      2.231218456794      0.199235795722
C    -3.464694257663     -1.576615630619      0.264208561707
H    -1.390148990895     -1.876311820625      0.693755440706
C    -4.499825354563     -0.682892982602     -0.010533654974
F    -3.750892363781     -2.886108807051      0.285227833222
F    -5.740956962116     -1.123846002725     -0.242924078101
F    -5.203537921080      1.536127216692     -0.288183296455
*

