! 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   -3.0753888640  -0.2383405021  -1.1016474349
O   -0.9589605387   1.2083571649   1.6582646505
N   -2.0564567463  -0.2342002651   0.2518610386
C    1.5256323045  -1.1754574155   0.3860146992
C    0.5047474436  -1.5534832079  -0.6801963378
C    2.7606990849  -0.4950059889  -0.1927765193
C   -0.7192049400  -2.2911340286  -0.1495847525
C    3.7595893756  -0.0786050460   0.8803651228
C   -1.5894598519  -1.4897206110   0.8112453279
C    5.0470668863   0.5394944868   0.3425864069
C    4.8440987415   1.8502423628  -0.4045687618
C   -1.6902909615   1.0136658430   0.6953316406
C   -2.3200260092   2.0106730040  -0.1591246943
C   -3.0696427184   1.4752662234  -1.1338763968
H    1.8281317176  -2.0755211253   0.9333308100
H    1.0709930163  -0.5075252629   1.1231862476
H    0.9876539615  -2.1930098793  -1.4253685900
H    0.1906984584  -0.6553733776  -1.2228736310
H    2.4440667533   0.3798657432  -0.7695178849
H    3.2509726996  -1.1683176423  -0.9052934139
H   -0.4084300986  -3.1963390759   0.3800678837
H   -1.3280635587  -2.6374678411  -0.9905774104
H    4.0155337176  -0.9553976283   1.4843884976
H    3.2781743239   0.6280940272   1.5656909363
H   -1.0453395640  -1.2346049251   1.7192029181
H   -2.4506244786  -2.0860656141   1.1209416735
H    5.7298227642   0.7109511548   1.1796491174
H    5.5493671442  -0.1801424680  -0.3120287698
H    4.2494648755   1.7220554032  -1.3103395517
H    4.3351150989   2.5877157087   0.2203373280
H    5.7991092165   2.2829868400  -0.7073835365
H   -2.1811263350   3.0695859815  -0.0021149818
H   -3.6377438422   1.9922524327  -1.8935846693
*