! 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   -1.3545588480   1.3645940865  -1.0717964143
O   -3.1654778944  -1.3478259955   0.8003234847
N   -1.8684350660  -0.2012181199  -0.6904317383
C    0.9145306687  -0.8233041394   0.8359067333
C    0.9022973898  -1.6418328272  -0.4546795748
C    2.3193829578  -0.4963939601   1.3352944105
C   -0.4421150253  -2.2655454655  -0.8252408389
C    3.1590552620   0.3278222055   0.3656582275
C   -1.4593639155  -1.3466483549  -1.4876247887
C    4.5180079326   0.7128575993   0.9376570813
C    5.3747085057   1.5019961926  -0.0406729719
C   -2.6891053116  -0.2904676593   0.4039711845
C   -2.8739637597   1.0441364477   0.9548006721
C   -2.2226436263   1.9938270298   0.2650605774
H    0.3874704679  -1.3842711703   1.6143600870
H    0.3610229240   0.1104262313   0.7092578386
H    1.6225173191  -2.4588658679  -0.3396832927
H    1.2707809357  -1.0422983460  -1.2934290674
H    2.8472641715  -1.4285159176   1.5667657031
H    2.2368875031   0.0458553939   2.2829726936
H   -0.8884125005  -2.7389870258   0.0522300291
H   -0.2701887529  -3.0706846307  -1.5449071128
H    2.6092203292   1.2342553994   0.0863430403
H    3.3129323310  -0.2298353941  -0.5637274903
H   -2.3568022087  -1.9143521257  -1.7400846542
H   -1.0609230135  -0.9696631203  -2.4311301873
H    4.3756495389   1.2962863807   1.8527532425
H    5.0524067655  -0.1940901947   1.2380773124
H    6.3419356643   1.7624892315   0.3924200028
H    5.5680770094   0.9300508413  -0.9507653145
H    4.8878940959   2.4334088379  -0.3374431414
H   -3.4855501858   1.2277200107   1.8254544073
H   -2.2009167143   3.0564917333   0.4592942917
*