! 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   -2.1448854902  -0.7801360555  -1.2656433079
O    4.2033833919   0.0053544016  -0.1471303820
O   -2.1109225086  -2.1933612932  -0.9467459168
O   -2.7455648078  -0.3269734130  -2.4986400592
O    1.4431897460   3.5162290246  -1.0650681257
O   -0.9371547052   1.9151043026  -1.5319485009
O   -2.3321146916  -2.3431192343   2.4985425381
O   -0.5769272389  -1.3626846235   1.5218580936
N    3.1047163558   1.9840545202  -0.5338922218
N    1.1629508386   1.1863667396  -1.0177639241
N   -0.5408121290  -0.3122948816  -1.2533750479
N    1.9627348913   0.0993724916  -0.7357577540
C   -2.8968634401   0.0945052433   0.0813418634
C    3.1031170236   0.6243396658  -0.4628584274
C   -2.7196637273  -0.3319247387   1.3993069245
C    1.8416519160   2.3910541347  -0.8971243709
C   -0.1788905058   1.0102046201  -1.2950802854
C    4.1707080989  -1.4373521468  -0.1362781645
C   -3.7449410304   1.1461198861  -0.2256608713
C    5.5733605619  -1.9346922708   0.1120129474
C    4.2248870527   2.8593937256  -0.2774300800
C   -3.4142063357   0.3234344552   2.4065035199
C   -4.4146362099   1.8021308073   0.7960458879
C   -4.2486453411   1.3915844326   2.1073291412
C   -1.7505896515  -1.4010521879   1.7874217904
C    6.5660890636  -1.5467072677  -0.9731441397
C   -1.5015289921  -3.4015049009   2.9866841211
H    0.1329147413  -0.9951305425  -0.9149897468
H    3.7916630793  -1.7933859213  -1.0977769178
H    3.4867716178  -1.7711102297   0.6471660605
H   -3.8939749036   1.4557653661  -1.2495961925
H    5.9194298502  -1.5912124228   1.0901923316
H    5.5037441118  -3.0231637863   0.1783946587
H    4.6064230646   2.7078171319   0.7298394514
H    5.0210828794   2.6912960108  -0.9995815701
H    3.8842514864   3.8867273790  -0.3674179887
H   -3.2937270726   0.0133550261   3.4358720775
H   -5.0699878120   2.6286495198   0.5588144986
H   -4.7726844983   1.8986796176   2.9059985109
H    7.5407699025  -1.9957510233  -0.7806497984
H    6.2355815640  -1.8897625494  -1.9555170389
H    6.7129089047  -0.4677462164  -1.0297004013
H   -2.1652612466  -4.0769636968   3.5181011500
H   -0.7424243464  -3.0254722031   3.6720986063
H   -1.0216115069  -3.9365197699   2.1676968419
*