! 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    1.2347803500   0.2573168791   0.1694345641
O    1.6562358683   0.0690560268   1.5465289138
O    1.4795222066   1.5303716443  -0.4793877983
O    2.3512604245   0.4981326203  -3.2359301514
O    3.7606803764   2.1587866138  -2.7644449780
O   -0.8367827056   0.2449100147  -1.9996787824
O   -6.5487294447   0.0223892097   1.6480213520
O   -2.5670357577  -0.3170574655   4.0119180540
N   -0.4001947942  -0.0664863022   0.2108862330
N   -2.5784045501   0.0423509867  -0.5808385498
N   -4.5602710993   0.0232046862   0.5293291145
N   -2.5424642204  -0.1584295310   1.7346147441
C    1.9192757494  -1.0596701689  -0.8367858038
C    3.4096650425  -0.8958808109  -0.8988186703
C    4.0611004413   0.0686043755  -1.6827859894
C    4.1737009310  -1.7040203593  -0.0618266850
C    5.4470720032   0.1887926100  -1.6105592904
C    5.5548767237  -1.5968400212  -0.0181088155
C    6.1952318317  -0.6456205435  -0.7965256699
C    3.3749888437   1.0285031015  -2.5957632636
C   -1.2328550734   0.0917720246  -0.8653184560
C   -3.2455681240  -0.0363342646   0.6220530363
C   -5.2300863063  -0.0350047064   1.6712880737
C   -3.2257808450  -0.2084072048   2.8737003105
C   -4.6088598268  -0.1499741844   2.9099937128
C    1.5747048073   1.3599141667  -4.0689275158
C   -7.2107825654   0.1497502687   0.3924464542
C   -1.1421801987  -0.3519488247   3.9857563242
H    1.4260123263  -1.0274233196  -1.8040887732
H    1.6468068555  -1.9907363361  -0.3398623764
H    3.6772305933  -2.4366659526   0.5616598197
H   -0.8409469895  -0.1813584889   1.1359727520
H    5.9493698955   0.9374227379  -2.2089330049
H    6.1252018894  -2.2487646150   0.6303286584
H    7.2721871037  -0.5472561063  -0.7689191497
H   -3.1762582967   0.1280067314  -1.3929290897
H   -5.1654096377  -0.1888963530   3.8352250457
H    2.1711959884   1.7603507588  -4.8889813331
H    0.7770908475   0.7453128375  -4.4747956593
H    1.1427730053   2.1816656712  -3.4982022892
H   -6.9256274775   1.0667683549  -0.1239215532
H   -7.0142633131  -0.7040828518  -0.2566192731
H   -8.2724755712   0.1855199921   0.6228924504
H   -0.7693958585  -1.2215531024   3.4430373211
H   -0.7234369589   0.5610645125   3.5602888430
H   -0.8307570675  -0.4277369858   5.0242683641
*