#
#Single Point
#
! wb97x-d3bj def2-tzvppd def2/J tightscf defgrid3
%pal nprocs 4 end
%maxcore 8000
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
  N           1.20588017192127      1.41320463541592     -1.45210964613307
  O           2.41724839775250      0.91428238230076     -1.12483894713206
  C           0.57897166177797      2.20877572921084     -0.58075188957625
  C           0.43581118251681      0.57938180723933     -2.34868496101066
  H          -0.37896484023061      2.58284464859375     -0.95469488110889
  C           1.40161792239510      3.17352254687016      0.22691010524486
  H           1.03290411530316      0.36944930219595     -3.24850407162453
  H           0.18427805885577     -0.37966928010982     -1.85891514140936
  H          -0.49391877960477      1.09054415712907     -2.63895308673442
  H           1.88763107978577      3.88926594178261     -0.45757585236606
  H           0.76077137574929      3.72989311676837      0.92458700228400
  H           2.19338274309678      2.65958169931608      0.78804202198065
  C           0.74181958224177      0.50420396975844      1.47104623856676
  C          -0.23764561217018      1.00464435337529      0.81746211572526
  O           1.76096674681916      0.16233081246866      2.00822228150709
  Li          2.76218368066305     -0.28993837374759      0.23396537936841
  O           2.10449794868377     -2.08310483481648     -0.10286680598516
  O           4.68189867377586     -0.26927686276619      0.57855598934207
  C           1.62975941792885     -3.01764112951369      0.84682481202282
  H           0.62795438503807     -3.38879423533347      0.56436791359879
  H           2.31813865850363     -3.87841343725293      0.92970806101304
  H           1.56921767338391     -2.50877422657757      1.81798247404172
  C           2.19136157400775     -2.59851928495427     -1.41795819861319
  H           1.19830241902365     -2.92180763332206     -1.77897757032320
  H           2.56698422737282     -1.79527869956223     -2.06619864444297
  H           2.88193333222789     -3.46054817795113     -1.45836082802239
  C           5.44089773207248     -0.87223483787159     -0.45465492252780
  H           6.50314488676707     -0.95300801036813     -0.16237308447337
  H           5.03964326304302     -1.88186753064954     -0.62036326560255
  H           5.36786734505156     -0.29110915608038     -1.39153350713584
  C           5.13880080757212      1.02901212134406      0.91997048271843
  H           5.08055813646523      1.70914298178504      0.05223371372803
  H           4.49301212169282      1.40887209817629      1.72396408340431
  H           6.18110330406066      0.99025771723787      1.28415610801990
  C          -1.61299724917995      0.59722608265999      0.59035479946277
  C          -2.59722285386194      1.53385698556560      0.20902950583416
  C          -2.00258070567064     -0.75652759390467      0.72724571224284
  C          -3.91033299271964      1.14427000399573     -0.02865957611051
  H          -2.33054616249781      2.58901021763632      0.11294052409289
  C          -3.30965455243596     -1.15809622680851      0.49681231846809
  H          -1.25201588379497     -1.49848829588489      1.01310983589778
  C          -4.25434264125237     -0.20020986781590      0.11563679547147
  H          -3.60044958836316     -2.20408796044870      0.60427265271491
  H          -4.66582431145833      1.87614052571198     -0.31831367195992
  N          -5.63303127976343     -0.61712929347901     -0.13679895406607
  O          -5.91108409251882     -1.79773231878687     -0.01227703058820
  O          -6.44398582002713      0.23328630146758     -0.46151542980454
*

