! 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    1.3593092312  -0.5461211091   0.0961765094
O    2.1612443848  -1.3521665963   0.9949401877
O    1.5146828339   0.8990816597   0.1038561681
O    2.9504256762   2.6894252329  -2.2211267322
O    1.3570628423   1.3997563639  -3.0959614471
O   -0.2658046879  -3.0445297734   0.3986711402
O   -2.7640314399   2.5553730194   1.7389543365
O   -5.8776302680  -0.5304063515   3.2700743621
N   -0.2612216344  -0.7701284293   0.4100717628
N   -2.0799365554  -1.9703901568   1.2040733460
N   -2.4055273458   0.3188602751   1.4511645342
N   -3.9799653688  -1.2535965430   2.2288654191
C    1.5821105798  -1.1528786885  -1.5781314691
C    2.9951481071  -0.8581455822  -1.9836372769
C    3.4174328217   0.4131948063  -2.3952777089
C    3.9397239092  -1.8679667574  -1.8393529208
C    4.7652148658   0.6358204584  -2.6655125604
C    5.2767250324  -1.6447878947  -2.1288639242
C    5.6901370420  -0.3891111920  -2.5432925234
C    2.4503435139   1.5277280257  -2.6016105435
C   -0.8183429245  -1.9969656108   0.6556738519
C   -2.8475790026  -0.9124496766   1.6434092559
C   -3.1693136158   1.3100333705   1.9011227110
C   -4.7343640557  -0.2562991368   2.6695377263
C   -4.3784264414   1.0814113030   2.5359556881
C    2.1355965797   3.8454083047  -2.4142254702
C   -1.5124394858   2.7972968881   1.1001143572
C   -6.2570082571  -1.8936528870   3.4395497088
H    0.8296130145  -0.6745609412  -2.2007811331
H    1.3884548628  -2.2250576505  -1.5546556329
H    3.6218504805  -2.8456113208  -1.5002243882
H   -0.8182905210   0.0594043539   0.6649252731
H    5.1007779379   1.6118483786  -2.9886333595
H    5.9926297159  -2.4488417312  -2.0214163562
H    6.7315891155  -0.2029255024  -2.7693412588
H   -2.4836035734  -2.8844781317   1.3631325940
H   -5.0002585002   1.8851969735   2.9031041919
H    2.7133050819   4.6836177457  -2.0350306749
H    1.9144487525   4.0084311493  -3.4691026386
H    1.2022314791   3.7713059411  -1.8558692959
H   -1.5070955259   2.4336192807   0.0714338954
H   -1.3918704828   3.8774261382   1.0904563668
H   -0.6832612387   2.3563217316   1.6550011705
H   -7.2115299577  -1.8695027332   3.9595262412
H   -6.3831878913  -2.4008366169   2.4824209691
H   -5.5333874152  -2.4421590176   4.0437239987
*