#
#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
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
  N           1.23308790621188      1.78689415795058     -1.24275853542847
  O           1.73499784177395      1.19267269001197     -0.04176185289964
  C          -0.17219455933415      2.12097440724366     -0.89058135477863
  C           1.32131055161271      0.76586874050010     -2.28045684949411
  H          -0.77083933242158      2.03801217347391     -1.81382637401031
  C          -0.25070244601624      3.55161289869845     -0.36074152124204
  H           2.37523797302888      0.47495807367508     -2.40723288816664
  H           0.71700343842123     -0.13335182874032     -2.04963844982540
  H           0.96707654407370      1.20556238530569     -3.22503880177829
  H           0.06077222016792      4.27835150735319     -1.12922322972261
  H          -1.27841671491189      3.79095709862616     -0.04742040296230
  H           0.40568909259006      3.66472140906926      0.51533600184376
  C           0.65077682541104      0.58406942770276      0.64898351345244
  C          -0.53206061226523      1.04920336794074      0.12166861503233
  O           1.02687512025616     -0.22346620317827      1.53473467714492
  Li          2.76741855131797     -0.47358685904061      0.67057062245416
  O           2.65991992803415     -2.23149537705706     -0.08204346169379
  O           4.56699272778752      0.19827724345321      0.73292303116908
  C           1.88478084508607     -3.18138213797832      0.63474010119769
  H           0.88240922117423     -3.28601086506231      0.18400005941162
  H           2.38848144388109     -4.16408909879297      0.63848805174323
  H           1.77680110147923     -2.81995587887795      1.66539468118574
  C           2.89402772834469     -2.59831870519237     -1.42997991215574
  H           1.94063707193236     -2.72963397355069     -1.97171414504763
  H           3.47232302972954     -1.79563961695439     -1.90721907957524
  H           3.47062740550348     -3.53883812337817     -1.48267133850450
  C           5.55384311021851     -0.32396474889146     -0.14172816181430
  H           6.56496685403729     -0.14193260648078      0.26263872690827
  H           5.39257310536124     -1.40753388464108     -0.22388225936736
  H           5.47800498549401      0.13948806665140     -1.14193024484322
  C           4.72661156811550      1.58594878679968      0.99156722978314
  H           4.63486527600307      2.17234553582341      0.06088950619641
  H           3.93568450114185      1.89194775798057      1.68903147438131
  H           5.71238696306470      1.77880705588864      1.44970422624093
  C          -1.84666977682777      0.45384588445237      0.27465845437404
  C          -2.98545286247018      1.05394273737921     -0.30901619086981
  C          -2.03338817354178     -0.79592379822959      0.91454716689938
  C          -4.22543192066095      0.41694175567140     -0.31915425273501
  H          -2.89708978087729      2.03238218932070     -0.78857810763760
  C          -3.26714694014131     -1.44033810662608      0.90297100969822
  H          -1.17683222778823     -1.28033273891179      1.38982277951525
  C          -4.35647763742234     -0.84064254163332      0.26662845256153
  H          -3.38244490853721     -2.42169109457702      1.37097702697959
  H          -5.08712614948628      0.88957098607335     -0.79774414923552
  Cl         -5.88364917604741     -1.68465531793808      0.17386540679054
*

