! 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   -2.4519376678   0.7911791559  -1.0503848476
O    4.6929603097  -0.2754376833  -1.0703504775
O   -2.8900730926   0.5402484285  -2.4044319573
O   -3.0163111555   1.8909337574  -0.2933475036
O    1.2750764044   2.5937582330  -0.1406163841
O   -0.2039718837  -0.8883649381  -1.9654137578
O   -2.9141670705   0.8147593339   3.0167055470
O   -1.0149262237   1.0244989490   1.8575023655
N    3.2374551072   1.3913763631  -0.4642956877
N    1.4098420281   0.4952926861  -1.1665114394
N   -0.8109680586   1.1079931952  -1.0660885802
N    2.4052469891  -0.4056531816  -1.4646513148
C   -2.6468473197  -0.7023889459  -0.1133466315
C    3.4673886485   0.1680278850  -1.0282423167
C   -2.5587036814  -0.6917673453   1.2805440825
C    1.8956629555   1.6264681418  -0.5357502849
C    0.0933504980   0.1558251627  -1.4467311582
C    4.9065084396  -1.6236142534  -1.5427399186
C   -3.0139744306  -1.8483564021  -0.7998721728
C    4.5426269944  -2.6651219474  -0.5062699072
C    4.2195128289   2.2713451654   0.1281477936
C   -2.8483271488  -1.8600965773   1.9716812375
C   -3.2805523918  -3.0115100264  -0.0936362615
C   -3.1986947563  -3.0159610514   1.2879444939
C   -2.0728778635   0.4867813088   2.0595194785
C    5.2800662215  -2.5014492646   0.8136144726
C   -2.5298989142   1.8857180953   3.8855131300
H   -0.4991769756   1.9240166204  -0.5360165970
H    5.9713941090  -1.6560269075  -1.7679827806
H    4.3572297523  -1.7747413395  -2.4739961088
H   -3.1010644621  -1.8445029193  -1.8764128161
H    3.4630824073  -2.6778944585  -0.3425437890
H    4.7915204725  -3.6320262636  -0.9518534098
H    4.6964354872   1.7955491466   0.9824597863
H    4.9739784452   2.5501916058  -0.6036753883
H    3.7156347464   3.1713888089   0.4679021299
H   -2.7859924438  -1.8781083578   3.0514294512
H   -3.5590005976  -3.9082632549  -0.6294833901
H   -3.4113980529  -3.9197643667   1.8424355076
H    5.0389831443  -3.3201094634   1.4921883868
H    6.3624567627  -2.5021096343   0.6707728834
H    5.0133722989  -1.5746359411   1.3232052431
H   -1.6251792398   1.6387501492   4.4406900190
H   -3.3554957216   2.0148070353   4.5789470764
H   -2.3760032778   2.8101680998   3.3297114865
*