! 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   -2.4771076072   0.4407641247  -1.7252379105
O   -2.7633037388  -0.0470165900   1.9930827232
N   -2.3096193150  -0.3313841327  -0.2285833736
C    2.1846143207  -0.9039479916  -0.4024510475
C    0.6943748257  -0.8528262642  -0.7313552962
C    2.5749951340  -0.1273977964   0.8508341877
C   -0.1934884774  -1.5367175220   0.3007799601
C    4.0706146750  -0.1475255394   1.1580188037
C   -1.6568132781  -1.6256242583  -0.1067500048
C    4.9431907485   0.5505835708   0.1206371945
C    6.4125020392   0.5765502723   0.5139726256
C   -2.8094906013   0.3671936824   0.8404737222
C   -3.3783269555   1.6152430284   0.3545071710
C   -3.2633057552   1.7642367754  -0.9745142287
H    2.7336244704  -0.5119294228  -1.2628192810
H    2.4980755933  -1.9486151846  -0.2952158893
H    0.5354116651  -1.3284096138  -1.7049320929
H    0.3949084965   0.1932756733  -0.8513561577
H    2.0413176403  -0.5330300725   1.7150401598
H    2.2401370549   0.9116213737   0.7513081758
H   -0.1256924295  -1.0372978602   1.2697620354
H    0.1559452841  -2.5618770199   0.4592182740
H    4.4040410051  -1.1852057192   1.2735874542
H    4.2343721312   0.3286122100   2.1303294877
H   -2.2195789792  -2.2044826824   0.6263152183
H   -1.7585113435  -2.1495551301  -1.0591024470
H    4.8432526507   0.0582486810  -0.8504570426
H    4.5847861041   1.5754844424  -0.0211098751
H    7.0204727794   1.0816843443  -0.2383601616
H    6.5629324006   1.0989920286   1.4610979235
H    6.8108125350  -0.4335169791   0.6312075854
H   -3.8411626230   2.3330036136   1.0146252958
H   -3.5985948416   2.5944464162  -1.5791232043
*