#
#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
%geom constraints {A 13 12 14 C} end end
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
 N                  1.03542379    1.88450982   -1.21727977
 O                  1.90985839    1.40897905   -0.25097510
 C                 -0.23647699    2.12062945   -0.56085261
 C                  0.93028864    0.91924261   -2.29617173
 H                 -0.99405030    2.27372675   -1.34563305
 C                 -0.17765370    3.36535650    0.32134754
 H                  1.92018576    0.80053184   -2.76431574
 H                  0.59200960   -0.07882180   -1.94596827
 H                  0.22607237    1.28331782   -3.06239158
 H                  0.07661374    4.24980576   -0.28512420
 H                 -1.14599838    3.54344819    0.81546301
 H                  0.59303238    3.23693387    1.09597179
 C                  0.20056489    0.26260135    1.03171835
 C                 -0.67546268    0.88315586    0.25252874
 O                  0.98137718   -0.29050504    1.72621785
 Li                 2.56411973   -0.20072479    0.20847182
 O                  2.36474925   -1.93449001   -0.62774560
 O                  4.35770156   -0.16922711    0.86594459
 C                  1.22524325   -2.77180069   -0.54303375
 H                  0.47918169   -2.50630150   -1.31389151
 H                  1.51231889   -3.83067566   -0.66994334
 H                  0.78568592   -2.63884331    0.45408806
 C                  3.10886014   -2.10919808   -1.82048349
 H                  2.47830437   -1.93512039   -2.71024637
 H                  3.93359557   -1.38194573   -1.81548628
 H                  3.52905278   -3.12958128   -1.87088800
 C                  5.20217904   -1.27432877    1.12103618
 H                  5.58343689   -1.24635763    2.15770682
 H                  4.61015623   -2.18878977    0.97816670
 H                  6.05952315   -1.28317464    0.42351725
 C                  4.98603031    1.09255281    1.01882192
 H                  5.85404498    1.18045365    0.34050726
 H                  4.23914152    1.85607936    0.75953763
 H                  5.32617469    1.23589785    2.06014472
 C                 -2.07780259    0.39550725    0.23786811
 C                 -3.13760967    1.23799942   -0.14150958
 C                 -2.39311606   -0.92860983    0.60243450
 C                 -4.45673203    0.78256505   -0.15532326
 H                 -2.94392295    2.27567319   -0.42200650
 C                 -3.70597620   -1.39187596    0.60277981
 H                 -1.59367800   -1.62289281    0.87941401
 C                 -4.73445575   -0.52997814    0.21977963
 H                 -3.93042072   -2.42241784    0.88820624
 H                 -5.26867688    1.45120987   -0.45126492
 C                 -6.18858783   -1.03689767    0.20826891
 N                 -7.28390809   -1.41873316    0.19959851
*

