#
#Opt
#
! opt freq wb97x-d3bj def2-svp def2/J verytightscf tightopt
%pal nprocs 12 end
%maxcore 8000
%basis newgto O "ma-def2-svp" end end
%scf guess moread
moinp "tempfinal.gbw" end
%geom constraints {A 13 12 14 C} end
inhess read
inhessname "tempfinal.hess"
trust 0.1 end
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
N     1.781632000000      2.097458000000     -0.882289000000
O     2.505121000000      1.424387000000      0.087302000000
C     0.437078000000      2.207343000000     -0.354282000000
C     1.828074000000      1.356596000000     -2.131428000000
H    -0.235107000000      2.453110000000     -1.190637000000
C     0.337391000000      3.305441000000      0.702126000000
H     2.875443000000      1.288846000000     -2.464922000000
H     1.428310000000      0.325846000000     -2.032853000000
H     1.252285000000      1.889088000000     -2.905629000000
H     0.595318000000      4.281566000000      0.260857000000
H    -0.683392000000      3.364429000000      1.112082000000
H     1.034755000000      3.094402000000      1.526498000000
C     0.859274000000      0.077072000000      0.900023000000
C    -0.006293000000      0.849686000000      0.229749000000
O     1.621231000000     -0.603054000000      1.490060000000
Li    3.353519000000     -0.169748000000      0.161172000000
O     3.397220000000     -1.624964000000     -1.089235000000
O     5.000684000000     -0.207105000000      1.122793000000
C     2.299036000000     -2.438819000000     -1.462066000000
H     1.910191000000     -2.145317000000     -2.453420000000
H     2.597191000000     -3.501851000000     -1.493108000000
H     1.508581000000     -2.308477000000     -0.710578000000
C     4.470548000000     -1.667186000000     -2.013183000000
H     4.136961000000     -1.346628000000     -3.016224000000
H     5.252516000000     -0.981433000000     -1.657678000000
H     4.888298000000     -2.687318000000     -2.081165000000
C     5.852119000000     -1.317263000000      1.333823000000
H     5.964423000000     -1.524882000000      2.413104000000
H     5.395995000000     -2.189285000000      0.845329000000
H     6.850586000000     -1.135273000000      0.896833000000
C     5.454321000000      0.994453000000      1.724604000000
H     6.438798000000      1.287011000000      1.317114000000
H     4.712770000000      1.771578000000      1.492567000000
H     5.537479000000      0.874467000000      2.819636000000
C    -1.405860000000      0.406207000000      0.172010000000
C    -2.410030000000      1.238594000000     -0.362197000000
C    -1.786771000000     -0.870156000000      0.648889000000
C    -3.722034000000      0.802084000000     -0.425194000000
H    -2.202000000000      2.244645000000     -0.725502000000
C    -3.103349000000     -1.277058000000      0.595550000000
H    -1.061004000000     -1.575646000000      1.060384000000
C    -4.105243000000     -0.457393000000      0.051238000000
N    -5.486354000000     -0.900985000000     -0.014431000000
O    -5.933550000000     -1.508380000000      0.940478000000
O    -6.119530000000     -0.641651000000     -1.020762000000
F    -4.645770000000      1.624552000000     -0.915860000000
F    -3.419703000000     -2.494397000000      1.030519000000
*

