! 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
S   -3.0580179973   0.6440551183   1.0407532704
O   -2.9048578180  -0.1748631769  -2.6308209608
N   -2.5089522161  -0.1054488958  -0.3750029501
C    2.4749133583  -0.4116859456   0.1092673166
C    1.1606386187  -1.1465643326  -0.1222232700
C    3.6843007994  -1.3393031892   0.0987550933
C   -0.0440191411  -0.2154289375  -0.1115254780
C    5.0268149838  -0.6235685630   0.2182242126
C   -1.3446245087  -0.9713411037  -0.3385859468
C    5.2545673405   0.0787917488   1.5519535241
C    6.6385622161   0.7010423055   1.6576875915
C   -3.1817062842   0.2533319696  -1.5170627332
C   -4.2383268421   1.1875771237  -1.1564191251
C   -4.2670812761   1.4727206849   0.1543760747
H    2.4194009014   0.1257252901   1.0612321724
H    2.6013353924   0.3544754855  -0.6640675782
H    1.0339168832  -1.9177039541   0.6456017907
H    1.2032144287  -1.6758242620  -1.0802432294
H    3.6764240412  -1.9186410574  -0.8303272284
H    3.5898042329  -2.0713631619   0.9088816855
H    0.0672019582   0.5478816253  -0.8870885481
H   -0.0842609693   0.3146666355   0.8456455147
H    5.1223926393   0.1038780031  -0.5961058852
H    5.8292560350  -1.3524724838   0.0635157287
H   -1.4918634012  -1.7313038740   0.4326907914
H   -1.3199226499  -1.4944642691  -1.2945837768
H    4.5011676753   0.8570618996   1.7025682195
H    5.1149405211  -0.6395816217   2.3665140144
H    7.4233425131  -0.0515922777   1.5554332603
H    6.8002110013   1.4492884479   0.8786063902
H    6.7838574687   1.1958862882   2.6194822902
H   -4.9142381536   1.6012555700  -1.8893077691
H   -4.9455968224   2.1332636458   0.6746477786
*