! 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   -2.4533563289   0.7806428260  -1.0587367097
O    4.6593100029  -0.5524468286  -0.9369777976
O   -2.8005179079   0.4834969503  -2.4293537194
O   -2.9974088212   1.9539334005  -0.4047906583
O    1.3204103441   2.4120729011  -0.0219004905
O   -0.2514470709  -1.0399503907  -1.8228882342
O   -3.3129189672   1.0795197804   2.9175991144
O   -1.2875759985   1.1171822771   1.9718596537
N    3.2522361717   1.1615394357  -0.3463139634
N    1.3991961330   0.2985742742  -1.0226408578
N   -0.7989508958   0.9882742478  -0.9550708671
N    2.3709159072  -0.6296483955  -1.3167950743
C   -2.8169131409  -0.6432173773  -0.0668713170
C    3.4488233391  -0.0737472989  -0.8959049374
C   -2.8575322515  -0.5518430924   1.3260181992
C    1.9159773411   1.4260808736  -0.4103290330
C    0.0748810140   0.0009789474  -1.3152827551
C    4.8280627856  -1.8818894942  -1.4698765356
C   -3.1765337801  -1.8106232643  -0.7206631053
C    6.2825391744  -2.2587675512  -1.3293411430
C    4.2604123571   2.0259417072   0.2245782360
C   -3.2677547599  -1.6620706628   2.0508335999
C   -3.5634161520  -2.9164702981   0.0213505163
C   -3.6087424396  -2.8411247635   1.4026015560
C   -2.3911042794   0.6497234416   2.0822338760
C    6.7723401495  -2.3034312888   0.1100724237
C   -2.9625829307   2.1709376373   3.7745304644
H   -0.4674878358   1.8037919555  -0.4363074511
H    4.5166078820  -1.8887127450  -2.5166767121
H    4.1860549817  -2.5721377686  -0.9164429021
H   -3.1652579417  -1.8663433932  -1.7993092536
H    6.3881644620  -3.2451050149  -1.7875947532
H    6.8987103477  -1.5790317875  -1.9234785760
H    3.7845542196   2.9497970387   0.5399983785
H    4.7228658950   1.5576140430   1.0908004342
H    5.0224818831   2.2621300289  -0.5143722727
H   -3.3067943954  -1.6171464223   3.1309228929
H   -3.8363971307  -3.8305451007  -0.4873905510
H   -3.9158479873  -3.6994019448   1.9845456068
H    6.1641981064  -2.9775416919   0.7164901681
H    7.8012997248  -2.6610681347   0.1553503913
H    6.7506757533  -1.3207476222   0.5821216404
H   -2.7158742098   3.0625430482   3.1986469681
H   -2.1257089484   1.9120891721   4.4228902435
H   -3.8423819570   2.3652659477   4.3807594297
*