#
#Opt slowconv
#
! opt freq wb97x-d3bj def2-svp def2/J tightscf tightopt slowconv
%pal nprocs 8 end
%maxcore 8000
%basis newgto O "ma-def2-svp" end end
%scf guess moread
moinp "temp.gbw" end
%geom constraints {A 13 12 14 C} end
calc_hess true end
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
 N                  1.36229421    1.86739999   -1.23870484
 O                  2.14319250    1.35327993   -0.21614648
 C                  0.04394803    2.06714031   -0.67058771
 C                  1.35091801    0.94070561   -2.35702283
 H                 -0.66185789    2.21337604   -1.50327698
 C                  0.01356439    3.29801831    0.23289701
 H                  2.37921983    0.82676759   -2.73518358
 H                  0.97410171   -0.06477901   -2.07543807
 H                  0.72424535    1.33966179   -3.17131112
 H                  0.26811249    4.20053949   -0.34592505
 H                 -0.98392742    3.43671226    0.67904354
 H                  0.74693448    3.18033900    1.04437058
 C                  0.46697234    0.11174824    0.83683429
 C                 -0.40453461    0.80726093    0.10066174
 O                  1.23610635   -0.50206581    1.48653211
 Li                 3.00542748   -0.19149471    0.09573360
 O                  3.15869471   -1.81844077   -0.90543299
 O                  4.59411627   -0.02782436    1.14141271
 C                  2.07643845   -2.67049818   -1.23667873
 H                  1.80243838   -2.56357565   -2.30274388
 H                  2.33768208   -3.72554384   -1.03434925
 H                  1.21897317   -2.38409762   -0.61131863
 C                  4.32258799   -2.04968657   -1.68163883
 H                  4.11220125   -1.90058728   -2.75684427
 H                  5.09193971   -1.33201957   -1.36253921
 H                  4.69962681   -3.07659049   -1.52547060
 C                  5.41969635   -1.06233400    1.64171922
 H                  5.41528350   -1.06763246    2.74740451
 H                  5.02082233   -2.01889379    1.27611532
 H                  6.46002154   -0.94256144    1.28658682
 C                  4.98063320    1.27385172    1.55191003
 H                  5.99763736    1.51070167    1.18948023
 H                  4.25615243    1.97585146    1.11485733
 H                  4.96113596    1.35719916    2.65395848
 C                 -1.81782778    0.38769550    0.13537879
 C                 -2.84187843    1.23493705   -0.34313651
 C                 -2.19737223   -0.87616887    0.65013956
 C                 -4.17681606    0.84777414   -0.30696494
 H                 -2.60235652    2.22270127   -0.74077874
 C                 -3.52537718   -1.27017922    0.69961200
 H                 -1.43515262   -1.57679923    1.00897105
 C                 -4.50964328   -0.40104888    0.21707202
 H                 -3.80053729   -2.24763776    1.09957839
 H                 -4.95767329    1.51536818   -0.67691272
 N                 -5.91221228   -0.81101408    0.25996761
 O                 -6.18197356   -1.89139117    0.75662503
 O                 -6.75010308   -0.05530951   -0.20242603
*

