! 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   -1.6548701559   0.6706418643   1.1792814996
O   -1.7099884959   0.2633933805  -2.5637977250
N   -1.7695005168  -0.1341188707  -0.3076150243
C    1.9549904895  -2.3177894143  -0.1314372877
C    0.6127978088  -2.0498270722  -0.8139084587
C    2.4238413574  -1.1734133786   0.7690967203
C   -0.5735577308  -2.2599369393   0.1234708507
C    2.9516974540   0.0268998701  -0.0115054357
C   -1.8579399749  -1.5833953329  -0.3361957065
C    3.3669218154   1.2114956040   0.8575422492
C    2.1990412330   1.9314068495   1.5183391291
C   -1.6675945318   0.6768847006  -1.4120931355
C   -1.5084140090   2.0528135842  -0.9619821573
C   -1.4820741207   2.1730545637   0.3734754155
H    2.7222602404  -2.5083479863  -0.8879715493
H    1.8783008750  -3.2395570185   0.4538374882
H    0.4967107236  -2.7055329623  -1.6809194389
H    0.6074117844  -1.0320586870  -1.2132007199
H    3.2185530712  -1.5358693762   1.4284183629
H    1.6069523483  -0.8670316587   1.4302967505
H   -0.3301039729  -1.9127655277   1.1329127326
H   -0.7768459712  -3.3292277762   0.2230499582
H    2.2030405300   0.3681075328  -0.7341697102
H    3.8122625629  -0.3006196198  -0.6036435338
H   -2.6988075107  -1.8976211462   0.2849416961
H   -2.1014096190  -1.8606297078  -1.3614124591
H    4.0740913544   0.8751399794   1.6225243886
H    3.9140016423   1.9275049953   0.2381992937
H    1.6374065579   1.2808601166   2.1897972614
H    2.5430214356   2.7836751196   2.1069703223
H    1.4999846052   2.3107164484   0.7699174744
H   -1.4159367143   2.8758836916  -1.6544391165
H   -1.3746924914   3.0765953447   0.9556793476
*