! 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   -2.0785497803   0.8617046027  -1.3374243803
O   -2.7613730750   2.0605666583  -1.7613019065
O   -1.9802449934  -0.2661309161  -2.2354250201
O   -1.0569222564   2.8202053506   0.5850341000
O    5.3885519199   0.8538458688   1.2638401110
O    2.9745893354  -1.1390921036  -2.1624196799
N   -3.8155113656   0.9074984317   0.8154475937
N   -0.5143028450   1.2181443174  -0.9292778691
N   -4.1858628860   0.2147345504   1.8761468596
N   -1.4735394523  -3.0343304041   1.2187999553
N   -0.3681388682  -1.6746077807  -0.1071510383
N   -0.3601207333  -3.5528143811   0.7781359941
N    1.0930013261   2.1440770245   0.4695241706
N    0.3123942085  -2.7674966665  -0.0104467476
N    3.2416141113   1.5120512572   0.8572663141
N    2.0189758750   0.4977853611  -0.8854549748
C   -2.7945046291   0.3035067364   0.1694753664
C   -2.4920215605  -0.8545847604   0.8701817744
C   -3.4059119542  -0.8453686676   1.9297710076
C   -1.4623128157  -1.8447465605   0.6482863892
C   -4.5147213185   2.1440453429   0.5178026361
C   -0.2194948948   2.1115028658   0.0690755957
C    2.1606507668   1.3425911429   0.1192808281
C    0.0779126896  -4.8857545761   1.1201882009
C    4.2758951998   0.7377097086   0.5621603720
C    3.0616022444  -0.2760945869  -1.1686098466
C    4.2497764042  -0.2042546768  -0.4596842533
C    5.4345390631   1.7989642071   2.3288635759
C    1.8017873299  -1.1528014807  -2.9732316139
H   -3.5080002169  -1.5667354365   2.7253149330
H    0.2216258631   0.5533340467  -1.2097755480
H   -5.0681239411   2.0660231514  -0.4138540145
H   -3.8210806935   2.9773620620   0.4682533823
H   -5.2130095076   2.3084535204   1.3313972420
H   -0.6300317694  -5.6143984655   0.7334876317
H    0.1484904364  -4.9797882351   2.2004981808
H    1.0530504264  -5.0483126341   0.6731958714
H    5.0989921812  -0.8303699300  -0.6915160016
H    6.4290416175   1.7082538292   2.7580315340
H    4.6919153064   1.5794614259   3.0962261449
H    5.2902225179   2.8188576442   1.9718028523
H    1.6370294909  -0.1888047764  -3.4561058934
H    0.9155810156  -1.4360795863  -2.4065173644
H    1.9847369376  -1.9026703068  -3.7385440353
H    1.2778452800   2.7894902851   1.2264846959
*