! 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   -1.4095965809   0.8334946460  -1.5677492507
O   -2.0414950300   0.0102665967   2.0489390256
N   -1.7072615711  -0.1343348627  -0.2082668943
C    2.1493931015  -2.2189314621  -0.2226879171
C    0.7706391159  -1.9077297416  -0.7996131046
C    2.5021840745  -1.4421312192   1.0485284766
C   -0.3888548113  -2.2095321810   0.1437626924
C    2.2628334558   0.0646707747   0.9823513550
C   -1.7099908465  -1.5884880564  -0.2914387056
C    3.0293700720   0.7914291493  -0.1156388782
C    2.7498328036   2.2872091008  -0.1182946018
C   -1.8294567036   0.5547689334   0.9720274765
C   -1.6724539980   1.9759283670   0.6996923689
C   -1.4453614778   2.2426208615  -0.5961368467
H    2.8962062101  -2.0152750082  -0.9952396820
H    2.2274721665  -3.2899390599  -0.0111324277
H    0.6336486226  -2.4756680632  -1.7247595830
H    0.7496293709  -0.8562951903  -1.0975310921
H    3.5540798884  -1.6288223908   1.2865186159
H    1.9365587746  -1.8440398198   1.8939480929
H   -0.1690298958  -1.8737178123   1.1591748728
H   -0.5371529684  -3.2909936128   0.2104487327
H    2.5338380368   0.4999309628   1.9495591719
H    1.1926444030   0.2676811913   0.8632317465
H   -2.5253245154  -1.9496704665   0.3360278991
H   -1.9573487421  -1.8711678020  -1.3161776278
H    4.1025503335   0.6161486782   0.0100920299
H    2.7689132635   0.3800319402  -1.0951329859
H    3.0373383620   2.7488506150   0.8285621178
H    3.2957384163   2.7985825982  -0.9125377850
H    1.6863581439   2.4873830813  -0.2697759146
H   -1.7335350183   2.7222233200   1.4769908520
H   -1.2984187466   3.2092075163  -1.0556936073
*