! 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   -2.7657976856   0.7654365017  -0.0905339436
O    3.1069181272  -1.9902369520   1.0464006149
N    1.0147327437  -2.2656781666   0.2929920797
C   -2.1086215427   1.8374056210   0.5967596937
C   -2.1320059504  -0.3982372180  -0.3233352443
C   -0.2654655067  -1.9169495599  -0.1648021589
C    2.0051362706  -0.0242516035   0.3394091067
C   -0.8770582101  -0.7157745805   0.1878269785
C    1.8867573922   0.5086730313  -0.9472629243
C   -2.7706499798   3.1157144527   0.1265805612
C   -2.2127096955   1.6631232887   2.1006633722
C    2.0920120439  -1.4944526669   0.5842578063
C   -2.8084481476  -1.3180039725  -1.1269830909
C   -0.9384527615  -2.8350886368  -0.9633411221
C    2.0770899419   0.8075850504   1.4529242995
C   -2.2112372583  -2.5292878585  -1.4225191941
C    1.7991367032   1.8936549762  -1.0696801625
C    1.8367081360  -0.3562327315  -2.1714188467
C    1.9659849286   2.1810044405   1.3103066513
C    1.8203077589   2.7231370875   0.0414490798
H   -1.0543170572   1.8666601837   0.2968995396
H   -0.3746693155  -0.0437371518   0.8631582173
H    1.1868650531  -3.2595508455   0.3778204299
H   -2.3004435927   3.9739220152   0.6075962688
H   -2.6681801449   3.2437395745  -0.9515219463
H   -3.8324188442   3.1331369965   0.3782681328
H   -1.6866503501   2.4749784228   2.6046103778
H   -1.7733748083   0.7277429876   2.4490710814
H   -3.2544875729   1.6862785006   2.4248667302
H   -3.7910668560  -1.0775712771  -1.5120072943
H   -0.4718782142  -3.7749966787  -1.2297051240
H    2.1858225558   0.3767869111   2.4406364149
H   -2.7379296997  -3.2445955251  -2.0407450353
H    1.7096208212   2.3306455100  -2.0570263201
H    0.8260359376  -0.7272300047  -2.3577503426
H    2.1366317864   0.2083906161  -3.0537586732
H    2.4955837263  -1.2216793415  -2.1004429517
H    1.9959058811   2.8206272493   2.1823555691
H    1.7328454089   3.7943713330  -0.0860935229
*