#
#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                  1.08981130    2.07175395   -0.79253115
 O                  1.49195789    1.12719188    0.20384217
 C                 -0.37421401    2.21737322   -0.57346889
 C                  1.41085364    1.47843052   -2.08490838
 H                 -0.83523053    2.37689386   -1.56267667
 C                 -0.65923119    3.42768951    0.31481496
 H                  2.49390941    1.29586346   -2.13754172
 H                  0.87130362    0.52981526   -2.26731095
 H                  1.14261361    2.20365323   -2.86726108
 H                 -0.32402400    4.36097327   -0.16693064
 H                 -1.73804427    3.51000545    0.52160923
 H                 -0.13568851    3.32187617    1.27878217
 C                  0.37694495    0.31203375    0.53791712
 C                 -0.76806979    0.88882066    0.04291034
 O                  0.70067775   -0.72524526    1.17212884
 Li                 2.52129419   -0.64263059    0.48942068
 O                  2.68209932   -1.64996985   -1.11879350
 O                  4.22076338   -0.37234781    1.28467679
 C                  1.60216288   -2.40897791   -1.63884301
 H                  1.26258108   -1.99301262   -2.60381973
 H                  1.90295274   -3.46147580   -1.78700779
 H                  0.78140396   -2.36019298   -0.91078348
 C                  3.79242326   -1.56197777   -1.99315421
 H                  3.48981419   -1.14082955   -2.96822600
 H                  4.53722930   -0.89953515   -1.53061652
 H                  4.24286323   -2.55738422   -2.15604932
 C                  5.22854258   -1.36484020    1.37691532
 H                  5.41120642   -1.63816760    2.43112631
 H                  4.88114662   -2.25259868    0.82994309
 H                  6.17154393   -1.00636941    0.92754382
 C                  4.54121559    0.83592962    1.95697232
 H                  5.45952998    1.28167151    1.53559611
 H                  3.70149484    1.52946020    1.81272516
 H                  4.68703933    0.65432913    3.03634518
 C                 -2.11555352    0.35620820    0.12901315
 C                 -3.20933508    1.03788478   -0.45246273
 C                 -2.39574892   -0.86812680    0.78398488
 C                 -4.50685777    0.53140447   -0.38971569
 H                 -3.04583827    1.98726942   -0.96900126
 C                 -3.68877012   -1.37986277    0.84931433
 H                 -1.57420824   -1.41911931    1.24650555
 C                 -4.74306345   -0.67814488    0.26168957
 H                 -3.88255953   -2.32705103    1.35978942
 H                 -5.33615541    1.07675168   -0.84782647
 C                 -6.17400473   -1.24256862    0.33539787
 C                 -7.29013892   -1.68281914    0.39289036
 H                 -8.28436435   -2.07498369    0.44410327
*

