#
#Opt
#
! opt freq wb97x-d3bj def2-svp 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    -1.947646000000     -0.747309000000     -0.928806000000
O    -0.856557000000     -0.104636000000     -0.202518000000
C    -3.160168000000     -0.415776000000     -0.101055000000
C    -1.652952000000     -2.182935000000     -0.885224000000
H    -3.834715000000     -1.283067000000     -0.162821000000
C    -3.868615000000      0.801826000000     -0.696009000000
H    -0.701879000000     -2.367847000000     -1.394455000000
H    -1.600463000000     -2.580711000000      0.141836000000
H    -2.445006000000     -2.704987000000     -1.434202000000
H    -4.238117000000      0.598445000000     -1.709034000000
H    -4.721053000000      1.083834000000     -0.067178000000
H    -3.180162000000      1.654441000000     -0.735184000000
C    -1.263955000000      0.035683000000      1.184171000000
C    -2.598403000000     -0.192550000000      1.275817000000
H    -3.179223000000     -0.123910000000      2.185431000000
O    -0.295216000000      0.345851000000      1.936039000000
Li    1.042620000000      0.230742000000      0.585951000000
O     2.256891000000     -1.165828000000      0.092906000000
O     1.704713000000      1.909971000000     -0.090228000000
C     3.233452000000     -1.786868000000      0.932541000000
H     3.151203000000     -2.880846000000      0.876327000000
H     4.248713000000     -1.484547000000      0.640445000000
H     3.037817000000     -1.462519000000      1.957937000000
C     2.415666000000     -1.522260000000     -1.282711000000
H     2.281723000000     -2.604128000000     -1.418551000000
H     1.650638000000     -0.988719000000     -1.853012000000
H     3.410711000000     -1.234040000000     -1.649646000000
C     2.871951000000      2.051295000000     -0.903429000000
H     3.299787000000      3.056882000000     -0.789781000000
H     3.601319000000      1.312638000000     -0.561571000000
H     2.638807000000      1.877798000000     -1.963604000000
C     0.710823000000      2.894452000000     -0.399868000000
H     0.383201000000      2.804780000000     -1.444938000000
H    -0.138631000000      2.718539000000      0.264662000000
H     1.107824000000      3.903834000000     -0.226193000000
*

