! 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    1.2665260580  -2.6860974947  -0.5167450617
O    0.1738774475  -3.2700166405  -1.2716791814
O    2.2064619940  -3.5404009474   0.1760342127
O    2.8884197305   1.0066553247  -0.4140046602
O    1.0500330565   2.1213700642   0.1636655992
O    2.2282434459  -1.2401539605   1.9918936759
O   -3.3047673585   0.0690114062  -0.6103047785
O   -2.9106358505   3.0585281550   2.9198307372
N    0.5011367628  -1.6724180009   0.5596412772
N    0.2835409599  -0.1282018996   2.2689985626
N   -1.5408517150  -0.0749261421   0.8317159554
N   -1.3195509013   1.4518146547   2.6124273874
C    2.1888519065  -1.5664681964  -1.5832858632
C    1.2719476595  -0.5805499778  -2.2425205778
C    0.9640230697   0.6899159287  -1.7296717176
C    0.6053290111  -1.0114284120  -3.3880235748
C   -0.0140510021   1.4646958274  -2.3530093574
C   -0.3368536644  -0.2188446138  -4.0213888157
C   -0.6582627780   1.0218852567  -3.4940571973
C    1.6173198336   1.3360992652  -0.5546467280
C    1.0926092543  -1.0403779478   1.6239940604
C   -0.9159535671   0.4311332171   1.8809693844
C   -2.6628489860   0.5249153390   0.4490659825
C   -2.4484958193   2.0313269865   2.2315338840
C   -3.1821733038   1.6151662362   1.1252197807
C    3.6221909262   1.6132291984   0.6526553632
C   -2.7930431763  -1.0774687121  -1.2844094351
C   -2.1651827015   3.5294995762   4.0387202297
H    2.6609449303  -2.2212014737  -2.3195488074
H    2.9789181871  -1.1363609599  -0.9745174583
H    0.8325926342  -1.9882756235  -3.7940308439
H   -0.4561623900  -1.3647564539   0.3225972580
H   -0.2598609203   2.4367191472  -1.9477202728
H   -0.8285245255  -0.5783925311  -4.9153596686
H   -1.4027676049   1.6461164844  -3.9692054008
H    0.7183665351   0.3170852142   3.0665495829
H   -4.0953443328   2.1043697079   0.8191749582
H    3.7363748168   2.6836216374   0.4840518033
H    3.1515641359   1.4468423365   1.6196295771
H    4.5997246395   1.1413552447   0.6433163113
H   -1.7838330667  -0.9119376158  -1.6602239100
H   -2.8083212870  -1.9596228186  -0.6430441199
H   -3.4564989011  -1.2443323809  -2.1289588040
H   -2.7317884463   4.3678414827   4.4353526473
H   -2.0668520888   2.7662918638   4.8105986800
H   -1.1731659847   3.8739326332   3.7460425615
*