! 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   -2.1564208707  -0.3649430042  -1.9622887856
O   -1.2415272625   1.4984896544   0.1079898508
O   -2.9331758820  -1.4207471357  -2.5787828110
O   -1.6037608983   0.6869103487  -2.7939012437
O    1.5677776718   1.5899456260   1.1885127944
O   -1.9642840587  -2.3846734014   0.1961839098
O    4.4469906283  -1.3795585254   2.1502276716
O    3.1966896028   0.4792688535  -1.7416459388
N   -0.8211957908  -1.0248315833  -1.2183321171
N    0.2357706121  -2.0545394340   0.5752600731
N    1.7346351465  -0.7752167194  -0.6498494674
N    2.3316674688  -1.7516682389   1.4042710909
N    3.8981117924  -0.4526368575   0.2129257144
C   -3.1167925536   0.3333969608  -0.6592586739
C   -2.5520825665   1.2717258386   0.2181685085
C   -4.4609622482  -0.0015710575  -0.5875417239
C   -3.3833918041   1.8773136227   1.1577184916
C   -0.6540504142   2.5653787491   0.8464697628
C   -5.2749982597   0.6079295521   0.3509810164
C   -4.7285693463   1.5457209049   1.2130243830
C    0.8287164780   2.6006182338   0.5502334875
C   -0.9289005872  -1.8572489647  -0.1418019709
C    1.4745862597  -1.4970233458   0.4218866871
C    1.9131925923   1.8928344680   2.5161946613
C    3.5194830558  -1.2041736041   1.2394062514
C    2.9602725939  -0.2601020090  -0.6874641502
C    4.1428210962  -2.1645274112   3.3025400317
C    4.4894652373   1.0635590800  -1.8950314784
H   -4.8766902663  -0.7328896513  -1.2657446111
H   -2.9977416625   2.6090736770   1.8529510708
H    0.0914291235  -0.5817171328  -1.3943544974
H   -0.8330182778   2.4387001692   1.9188005815
H   -1.1028468054   3.5158756318   0.5414769683
H   -6.3236175309   0.3521356067   0.4052494247
H   -5.3548542557   2.0311619821   1.9497572252
H    0.9888170735   2.4974692759  -0.5261852279
H    1.1974159919   3.5956412946   0.8335502533
H    0.1255739100  -2.6440982638   1.3904738022
H    2.5343247116   1.0830115713   2.8978874698
H    2.4894854885   2.8229143423   2.5883425253
H    1.0447399468   1.9836629618   3.1788640582
H    3.8772443782  -3.1863331866   3.0335174960
H    3.3351268482  -1.7240420232   3.8866745408
H    5.0521472412  -2.1731429687   3.8969623204
H    4.4527607620   1.6097837843  -2.8335043043
H    5.2677658489   0.3030875950  -1.9501142044
H    4.7150653412   1.7541607075  -1.0830534609
*