#
#Opt
#
! opt freq wb97x-d3bj def2-svp def2/J tightscf tightopt
%pal nprocs 12 end
%maxcore 8000
%basis newgto O "ma-def2-svp" end end
%scf guess moread
moinp "LQA_TS19b.gbw" end
%geom constraints {A 13 12 14 C} end
inhess read
inhessname "LQA_TS19b.hess"
trust 0.3 end
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
 N                  1.66928205    1.71978173   -1.33760151
 O                  2.85709057    1.08373837   -1.02568944
 C                  1.00732575    2.26702210   -0.19743568
 C                  0.84801053    0.93230786   -2.22566733
 H                  0.11982205    2.80820596   -0.55903350
 C                  1.92630536    3.23225279    0.54894792
 H                  1.39692851    0.76055560   -3.16571108
 H                  0.57667136   -0.05990549   -1.80451197
 H                 -0.07977590    1.48011808   -2.46191937
 H                  2.32444905    3.97521784   -0.15890154
 H                  1.37821936    3.75657326    1.34669777
 H                  2.78456137    2.70516160    0.99057615
 C                  1.32915138    0.51477961    1.48602068
 C                  0.38415871    1.13190905    0.80906422
 O                  2.17467531   -0.03739156    2.09172155
 Li                 3.26898077   -0.25625974    0.08715089
 O                  2.50745757   -1.97945142   -0.31669755
 O                  5.17708102   -0.32654513    0.42486883
 C                  2.08307474   -2.99888739    0.56632770
 H                  1.05826795   -3.33101566    0.31967188
 H                  2.76067214   -3.87042097    0.51641263
 H                  2.09807901   -2.59279120    1.58664621
 C                  2.50300398   -2.36634453   -1.67964119
 H                  1.48384845   -2.64253357   -2.00438723
 H                  2.85002372   -1.50738852   -2.26953418
 H                  3.17554770   -3.22761753   -1.84395503
 C                  5.89188736   -0.82748794   -0.69227505
 H                  6.94707431   -1.01674069   -0.42631627
 H                  5.42432777   -1.77604264   -0.99196054
 H                  5.85357705   -0.11790759   -1.53795420
 C                  5.70687676    0.89065660    0.92387719
 H                  5.66548717    1.68342470    0.15680407
 H                  5.10036747    1.19057831    1.78993830
 H                  6.75297962    0.75246136    1.25067154
 C                 -1.01287238    0.64608094    0.66463886
 C                 -2.04573074    1.56146039    0.40158812
 C                 -1.35626487   -0.72115468    0.68895641
 C                 -3.35647938    1.14417389    0.13429298
 H                 -1.83685029    2.63249192    0.38888547
 C                 -2.65821201   -1.16069465    0.40888381
 H                 -0.59142503   -1.47391228    0.89300490
 C                 -3.66215413   -0.22247071    0.12354685
 N                 -5.02972587   -0.66920273   -0.18812395
 O                 -5.15492131   -1.71191044   -0.79653004
 O                 -5.94752119    0.03324246    0.18237519
 C                 -4.33061566    2.16863730   -0.17339961
 N                 -5.04294207    3.04290021   -0.42816289
 C                 -2.90928394   -2.58641302    0.44313396
 N                 -3.03229693   -3.73464453    0.50501348
*

