#
#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                  2.03333163    2.33058244   -0.20470736
 O                  2.40537241    1.12026417    0.46924904
 C                  0.57879071    2.46134907    0.07744181
 C                  2.32340301    2.12297788   -1.61862644
 H                  0.11539036    2.91856548   -0.81197448
 C                  0.35152379    3.36259177    1.28941870
 H                  3.39834642    1.92738410   -1.73930749
 H                  1.74692584    1.28653922   -2.05705468
 H                  2.07697684    3.05232601   -2.15244932
 H                  0.72658182    4.38105839    1.09832883
 H                 -0.72214801    3.42404935    1.52718858
 H                  0.87297975    2.95485504    2.17032217
 C                  1.28061421    0.28785285    0.57677851
 C                  0.13958073    1.02560088    0.28636877
 O                  1.55049794   -0.89187390    0.88195598
 Li                 3.40096997   -0.71033532    0.25276870
 O                  3.52135038   -1.19157719   -1.57746174
 O                  5.07696860   -0.74390404    1.12099654
 C                  2.43678164   -1.77040877   -2.28680491
 H                  2.08820504   -1.09293564   -3.08615481
 H                  2.73699402   -2.73352393   -2.73613840
 H                  1.62167618   -1.93885738   -1.57030579
 C                  4.63003081   -0.86444062   -2.39706538
 H                  4.32661709   -0.17966603   -3.20843607
 H                  5.38270840   -0.36782665   -1.76902581
 H                  5.07029211   -1.77506249   -2.84062318
 C                  6.07975512   -1.71528741    0.86987492
 H                  6.27128796   -2.31914360    1.77412296
 H                  5.72026615   -2.37379716    0.06668923
 H                  7.01975065   -1.23146361    0.55101705
 C                  5.41116868    0.17234590    2.15301920
 H                  6.33032718    0.72730824    1.89531885
 H                  4.57682035    0.87994595    2.25417541
 H                  5.56139858   -0.35758509    3.10983530
 C                 -1.19319267    0.52228152    0.23184624
 C                 -2.27938150    1.37540113   -0.10531849
 C                 -1.48901500   -0.84449328    0.49704702
 C                 -3.56535048    0.88582455   -0.16702285
 H                 -2.12738443    2.43110831   -0.33511808
 C                 -2.78011964   -1.30956912    0.40903383
 H                 -0.69947507   -1.54056222    0.78084621
 C                 -3.86535282   -0.46899165    0.08040830
 N                 -5.21362798   -0.97121315    0.00007943
 O                 -5.38179303   -2.11243394   -0.39962622
 O                 -6.12646239   -0.23267510    0.33433017
 C                 -4.62208344    1.78676145   -0.54811097
 N                 -5.46350705    2.50413246   -0.85155239
 C                 -3.02991616   -2.69448067    0.71435613
 N                 -3.22881663   -3.79721649    0.95746901
*

