! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
O   -0.8110044445  -2.7830139536  -0.3123651173
O    2.5964958484   2.3189324558   0.1680788786
O    0.5894363501   3.2842051008   0.3836006904
N   -0.9372050741  -0.5157777909  -0.2303922823
N    1.1080424679  -1.5884724140  -0.5293727779
N   -1.4898890120   1.5777254200   0.1088160681
N    0.8386901385   1.0235097062  -0.0485682991
C    2.9224328069  -2.7552232919   0.6724666420
C    2.0316098468  -2.7036286870  -0.5629990422
C   -2.3392347860  -0.4613445057  -0.1870699148
C    3.7721740699  -1.5074873415   0.9049686979
C   -2.6717483194   0.8748440034   0.0272159749
C   -0.4378597785   0.7601194146  -0.0497569112
C   -0.2010903704  -1.7320958518  -0.3551510541
C   -3.3361165724  -1.4146014063  -0.3305893653
C   -3.9788549510   1.3130780141   0.1167730215
C    4.7252248931  -1.1824633251  -0.2365639671
C   -4.6534815118  -0.9793165345  -0.2432421651
C   -4.9744063226   0.3569291531  -0.0211521051
C    1.2678773970   2.2900545799   0.1830234777
C    3.2212801048   3.5741760357   0.4063289892
H    3.5773566094  -3.6259004455   0.5700521361
H    2.2983583180  -2.9396800169   1.5513241632
H    1.4671066621  -3.6294666354  -0.6527424874
H    2.6355204394  -2.6218935711  -1.4692605739
H    3.1298778039  -0.6429477626   1.0997913828
H    4.3485143819  -1.6545896403   1.8218362730
H    1.4765768919  -0.6390269393  -0.4792762381
H   -3.1187362969  -2.4550920237  -0.5031583084
H   -4.2112867064   2.3559719517   0.2848207233
H    5.3675390494  -0.3385893726   0.0193026928
H    5.3742078789  -2.0299455968  -0.4685221918
H    4.1998412560  -0.9117227292  -1.1544402896
H   -5.4477906793  -1.7056013562  -0.3519459857
H   -6.0119354647   0.6561911917   0.0421250777
H    4.2913885466   3.3880657605   0.3593458814
H    2.9571805464   4.3117530273  -0.3526611898
H    2.9746331256   3.9709300106   1.3920693538
H   -1.3784942363   2.5711263706   0.2591141235
*