! 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   -2.0786910381  -0.5023785832   0.0509276625
O   -0.5194180091  -0.6677346857   0.5664322465
O   -2.0297141134  -0.0708913233  -1.3223035245
O   -2.8052157953   0.2389076179   1.0472592368
N    2.0506169906   2.4319095216   0.3369308605
N   -0.1520143062   1.5766309989   0.3896591805
N   -2.5409830223  -2.0551461710   0.1074059910
N    0.2356692062   3.8268309977   0.2168465438
C    2.2111961287  -1.3398456160   0.6023746148
C    2.2369625355  -2.0235752665  -0.7662964636
C    1.7072401857   0.0717784535   0.5378909014
C    2.6813872242  -3.4777445131  -0.6899165616
C    2.5309207629   1.1998707070   0.4462760187
C    0.3537640429   0.3771837329   0.4920788991
C    2.6545599776  -4.1722206584  -2.0424228968
C    0.7239909655   2.5794376061   0.3127620280
C    4.0206015505   1.0648446378   0.4610033627
C   -1.1676982137   4.1314608877   0.0460153166
C   -2.7913634711  -2.6511592615   1.4146729615
C   -1.9744670531  -2.9727983282  -0.8735020512
C   -1.6903049485   3.8718103592  -1.3579308760
H    1.5925266438  -1.9272544652   1.2858783623
H    3.2148933105  -1.3556595059   1.0326286953
H    2.9020916357  -1.4703152881  -1.4375504064
H    1.2417651798  -1.9715521075  -1.2193608351
H    3.6906479405  -3.5289984194  -0.2699542230
H    2.0350061345  -4.0174878127   0.0095589957
H    1.6497056182  -4.1684398900  -2.4704550948
H    3.3163600958  -3.6795643328  -2.7576102098
H    2.9727574235  -5.2129789448  -1.9650553204
H    4.4899853781   2.0334484510   0.3038852538
H    4.3700114881   0.3841794634  -0.3167452311
H    4.3725895563   0.6677980833   1.4150906865
H    0.9096145129   4.5564044656   0.0536182092
H   -1.7479482752   3.5564225559   0.7683555773
H   -1.2959385274   5.1824045602   0.3043970136
H   -3.3084491303  -1.9586020671   2.0718667438
H   -1.8725245070  -2.9901938662   1.8989998187
H   -3.4411929337  -3.5116205254   1.2661800525
H   -2.6730057100  -3.7977256812  -1.0015727632
H   -1.8519827936  -2.4934880655  -1.8402600027
H   -1.0143453018  -3.3815163321  -0.5490431713
H   -2.7427487024   4.1520836796  -1.4252942564
H   -1.6124601180   2.8165094363  -1.6193180729
H   -1.1415616146   4.4540887145  -2.0996843320
*