! 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    1.4220274222  -1.7180408088  -0.4942846467
O    0.9062662928  -1.3543556760  -1.8031793643
O    1.6329406534  -3.1132365648  -0.1641584500
O    2.0125670574   0.8564266550  -3.8398279892
O    3.6166598194  -0.4657609615  -3.0339728583
O    1.2356848438  -1.7306695557   2.5060700730
O   -3.4309557402   0.6452855185  -0.9549560365
O   -5.1982361602   0.2667680693   3.3212120320
N    0.3116539331  -1.0385702779   0.5476841202
N   -0.8631428741  -0.9013493519   2.5433446115
N   -2.1354459185  -0.1192651788   0.7622538914
N   -3.0233891334  -0.3082767468   2.9376243017
C    2.9437726566  -0.8294071645  -0.1681207637
C    2.7876627581   0.6435398906  -0.3755373095
C    2.6834963564   1.2349644954  -1.6414607425
C    2.6915794704   1.4509892904   0.7521335416
C    2.4973950274   2.6106273550  -1.7454571156
C    2.5287537643   2.8231299266   0.6421314283
C    2.4327246624   3.4047292187  -0.6113363711
C    2.8242398200   0.4328010452  -2.8888202760
C    0.2968184414  -1.2643457451   1.8972527550
C   -2.0559009883  -0.4207806277   2.0471301071
C   -3.3045999209   0.3339787448   0.3211946785
C   -4.1847266571   0.1423476577   2.4849148856
C   -4.3979674263   0.4912994409   1.1556826603
C    2.0669948482   0.1801851719  -5.0951942656
C   -2.3125658746   0.4749457190  -1.8223133903
C   -5.0164314001  -0.0996560616   4.6862681189
H    3.6829630204  -1.2901897993  -0.8233057916
H    3.2202721282  -1.0639259070   0.8599364972
H    2.7568921101   0.9986252999   1.7339105134
H   -0.5324413344  -0.6178244392   0.1333025618
H    2.4224374140   3.0771155261  -2.7183720941
H    2.4741910155   3.4322339146   1.5345578576
H    2.3071097834   4.4745807309  -0.7107616505
H   -0.8538338330  -1.0718805495   3.5404871453
H   -5.3502685988   0.8555292294   0.7988544439
H    1.3201050669   0.6579221730  -5.7231594258
H    3.0463371557   0.2790373619  -5.5636310854
H    1.8217765120  -0.8764484313  -4.9876297818
H   -2.6524946884   0.7917966447  -2.8047419652
H   -1.4704681906   1.1006360622  -1.5236644448
H   -1.9997244525  -0.5682372286  -1.8787171110
H   -5.9777216179   0.0692363536   5.1644609629
H   -4.7442443834  -1.1501525287   4.7902299701
H   -4.2606957637   0.5169704568   5.1731215504
*