! 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   -2.5895942540   0.1627519281   0.8889490993
O   -0.3197039864   0.8881532592  -2.0279739410
N   -1.6560895391  -0.1612983601  -0.4876777538
C    1.6166588557  -1.8522859919  -0.3156898389
C    0.4713595684  -1.9240199368   0.6885409261
C    2.9502203304  -1.4545203960   0.3177099243
C   -0.8460569291  -2.4309042347   0.1131018027
C    3.0128050449  -0.0312887966   0.8700680949
C   -1.4783592662  -1.5292130633  -0.9414018881
C    2.9649355505   1.0549422417  -0.1980994800
C    3.0057608562   2.4586138442   0.3869652852
C   -1.0281155933   0.9339349853  -1.0291278165
C   -1.3583105838   2.1020126411  -0.2254541486
C   -2.1704265655   1.8221817137   0.8045796278
H    1.3699742687  -1.1633740362  -1.1281646984
H    1.7338293400  -2.8350475860  -0.7840769299
H    0.3125857927  -0.9466195422   1.1543868647
H    0.7618168144  -2.5919929973   1.5055340369
H    3.7478386691  -1.5797139890  -0.4219095757
H    3.1777056484  -2.1600667044   1.1236422110
H   -1.5577355117  -2.5938811270   0.9284482985
H   -0.7009377707  -3.4112624474  -0.3495913219
H    3.9391349538   0.0810341712   1.4429681872
H    2.2032315185   0.1290521825   1.5898924078
H   -2.4425005060  -1.9365018611  -1.2532170855
H   -0.8573797009  -1.4728001793  -1.8338159955
H    3.8082841954   0.9197026488  -0.8833910909
H    2.0624720692   0.9513245974  -0.8048190175
H    3.0008725165   3.2190393696  -0.3958185127
H    2.1411547541   2.6460966738   1.0276714791
H    3.9017651107   2.6170167792   0.9914338768
H   -0.9780072915   3.0851428193  -0.4578121817
H   -2.5646035872   2.5060384512   1.5425107743
*