! 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    1.3690295712  -0.5064473445   0.1166491705
O    2.1130563827  -1.3926753245   0.9878773704
O    1.5795718952   0.9291547623   0.2074906833
O    1.8333892119   1.5936875174  -2.7750918815
O    3.5857982947   2.6461132085  -1.8905849274
O   -0.3361593547  -2.9577387103   0.2868139311
O   -2.7453577967   2.6534732007   1.7621808785
O   -5.9414024253  -0.4202371521   3.1353930890
N   -0.2680892858  -0.6861594369   0.3756005840
N   -2.1367216413  -1.8645653643   1.0917730932
N   -2.4215826656   0.4212899610   1.4055227789
N   -4.0383888669  -1.1449032004   2.1068114895
C    1.6066390369  -1.0358530726  -1.5796864441
C    3.0633139459  -0.9148385615  -1.9193138761
C    3.7100125453   0.2982686873  -2.1982807530
C    3.8244019303  -2.0786654928  -1.8594336667
C    5.0850589776   0.3060117583  -2.4228219902
C    5.1871291309  -2.0646857552  -2.1067121628
C    5.8206910658  -0.8660946898  -2.3926317981
C    3.0429763480   1.6305298549  -2.2489270017
C   -0.8658969020  -1.9048294987   0.5676120274
C   -2.8899851197  -0.8062938101   1.5518654251
C   -3.1752258240   1.4108165706   1.8751840696
C   -4.7826908293  -0.1488519374   2.5653040392
C   -4.3995422034   1.1852394209   2.4806799420
C    1.0962338426   2.8152091475  -2.8087155475
C   -1.4765545263   2.8933437172   1.1602002239
C   -6.3515271443  -1.7802982281   3.2486033793
H    0.9428815198  -0.4410331827  -2.2016574061
H    1.2835068922  -2.0756463009  -1.6281143564
H    3.3376727199  -3.0155819223  -1.6204129998
H   -0.8053412105   0.1509707855   0.6427536304
H    5.5859397730   1.2410929418  -2.6345539851
H    5.7506689697  -2.9872429279  -2.0670221265
H    6.8846563673  -0.8394561195  -2.5856038570
H   -2.5631756436  -2.7741877519   1.2116322818
H   -5.0120475992   1.9886748159   2.8631233508
H    0.9692723933   3.2329840171  -1.8100339677
H    1.5790131621   3.5528620669  -3.4495523687
H    0.1232050082   2.5648436206  -3.2216749672
H   -0.6685062980   2.4094971753   1.7100205878
H   -1.4600079154   2.5743670270   0.1171333112
H   -1.3305722587   3.9695658479   1.1996911893
H   -5.6544173520  -2.3631208114   3.8509061566
H   -7.3179546590  -1.7539982290   3.7452271887
H   -6.4629030220  -2.2514065973   2.2719412999
*