#
#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           1.13967917636922      1.24213112425776     -1.65798724089865
  O           2.39224787185204      0.98479690693239     -1.40917769388066
  C           0.57615386912870      2.35082036278703     -1.31622621603353
  C           0.40431939009971      0.16817071091453     -2.32958400334339
  H          -0.48114912854905      2.45677992797409     -1.56821026134287
  C           1.33446193709992      3.39786722330437     -0.58747270366724
  H           0.92898940402601     -0.07141159020504     -3.26423617153366
  H           0.41191878714979     -0.70739394375308     -1.66680562631727
  H          -0.62728453921331      0.48085833235818     -2.53221110850932
  H           2.25192259328499      3.66463026287587     -1.13700637649724
  H           0.71628110058718      4.29323393742405     -0.44079246340643
  H           1.64695259215003      3.00165728344932      0.39391969862604
  C           0.36424558359761      0.50231164622330      1.42128177849834
  C          -0.80337867825385      0.19435127667613      1.16891427471018
  O           1.54742727838779      0.80770101913906      1.66894432429523
  Li          2.79464460687455      0.26069225628660      0.32653100978414
  O           2.64024762939833     -1.67934563146132      0.20672897132405
  O           4.67613210718823      0.69890273089432      0.64362191397007
  C           2.13484844241431     -2.46790163215357      1.26703206256955
  H           1.14600451540157     -2.88770867854768      1.00840297943262
  H           2.82720657057554     -3.29651888666455      1.50316733797263
  H           2.03071448276769     -1.81694899324356      2.14514474961907
  C           2.83971842887004     -2.39486684458104     -0.99504833867352
  H           1.89605857949531     -2.85349167328824     -1.34339486432786
  H           3.19479488110285     -1.68383122948388     -1.75325499529952
  H           3.59102288867698     -3.19431453615296     -0.85839459136087
  C           5.64121834992442     -0.09900513218608     -0.01565288733518
  H           6.64504892165445      0.06467931041441      0.41620577583769
  H           5.35784868853467     -1.15106345827198      0.12446628618407
  H           5.67536336930385      0.13012114029980     -1.09653197779905
  C           4.95223756077879      2.08601701044931      0.56947991364908
  H           4.98667119956758      2.42787285741703     -0.48016692786535
  H           4.14845994970998      2.61664838159468      1.09833068567752
  H           5.91688389436053      2.31753733595633      1.05617110187072
  C          -2.14903947675992     -0.13819109263431      0.78222104808191
  C          -3.24731445723473      0.66258279161853      1.14642065248604
  C          -2.43133841011326     -1.28544185150564      0.00268433724225
  C          -4.55635655371748      0.35155844919545      0.76239592621970
  H          -3.07317696862020      1.55837437070090      1.74956217767981
  C          -3.72659115352079     -1.60471414997384     -0.38592075475464
  H          -1.60693884295555     -1.93750414638106     -0.30052179814475
  C          -4.80385670925243     -0.78817267053277     -0.00954102244728
  H          -3.92526183973952     -2.49559910727892     -0.98845979263529
  H          -5.36982183097761      1.00935809448957      1.07350503970327
  O          -6.04010085189732     -1.17618810966510     -0.43440755032585
  C          -7.15444086769926     -0.38397274077910     -0.06966101802974
  H          -7.07142892979857      0.64059410826109     -0.47218723724100
  H          -8.03892088245622     -0.86860445098753     -0.50489388489778
  H          -7.27419952957358     -0.33499230216286      1.02663946113397
*

