#
#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     0.113003000000      0.791388000000     -1.701384000000
O     1.402028000000      0.675096000000     -1.333627000000
C    -0.702186000000      1.583109000000     -1.020065000000
C    -0.406575000000     -0.332689000000     -2.450029000000
H    -1.709846000000      1.650239000000     -1.440086000000
C    -0.140782000000      2.807198000000     -0.356902000000
H     0.234871000000     -0.515760000000     -3.324842000000
H    -0.406273000000     -1.237046000000     -1.814297000000
H    -1.433584000000     -0.128307000000     -2.785003000000
H     0.272470000000      3.478267000000     -1.129785000000
H    -0.931606000000      3.338893000000      0.189196000000
H     0.672337000000      2.553591000000      0.336038000000
C    -0.348546000000      0.245055000000      1.301822000000
C    -1.386062000000      0.512424000000      0.623781000000
O     0.731882000000      0.108230000000      1.838015000000
Li    1.979929000000     -0.096056000000      0.261516000000
O     2.309350000000     -2.001980000000      0.076697000000
O     3.722819000000      0.725033000000      0.710939000000
C     2.556926000000     -2.851874000000      1.176294000000
H     1.853583000000     -3.704682000000      1.183543000000
H     3.591210000000     -3.241915000000      1.149144000000
H     2.417251000000     -2.264770000000      2.094507000000
C     2.434216000000     -2.626302000000     -1.183741000000
H     1.680219000000     -3.425866000000     -1.305030000000
H     2.271902000000     -1.856561000000     -1.949931000000
H     3.441060000000     -3.065663000000     -1.309551000000
C     4.685620000000      0.566718000000     -0.312177000000
H     5.705951000000      0.732640000000      0.079032000000
H     4.610669000000     -0.462918000000     -0.689694000000
H     4.499628000000      1.270007000000     -1.143678000000
C     3.687457000000      2.033766000000      1.245073000000
H     3.453722000000      2.776496000000      0.460746000000
H     2.906552000000      2.062370000000      2.017507000000
H     4.657620000000      2.295358000000      1.705847000000
C    -2.775703000000      0.082086000000      0.495457000000
C    -3.782893000000      1.002441000000      0.147842000000
C    -3.149968000000     -1.262520000000      0.696156000000
C    -5.112903000000      0.596821000000      0.012382000000
H    -3.518249000000      2.052992000000     -0.003939000000
C    -4.478566000000     -1.664272000000      0.563423000000
H    -2.379240000000     -1.993759000000      0.957693000000
C    -5.468325000000     -0.737519000000      0.219232000000
H    -5.877675000000      1.333423000000     -0.252840000000
H    -4.743799000000     -2.713382000000      0.727847000000
H    -6.509941000000     -1.055134000000      0.113692000000
*

