! 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   -2.4663917472   0.7212174954  -0.8884750782
O    4.7316189929  -0.0554066086  -1.1117526698
O   -2.8512649034   0.5060666567  -2.2644323453
O   -3.0682329727   1.7957592435  -0.1244001962
O    1.2191219079   2.5909889859   0.0809189767
O   -0.1645965023  -0.8630927255  -1.8635215516
O   -1.3549297630   0.9097079510   2.0667664062
O   -3.3081949022   0.6822858854   3.1305192289
N    3.2222742754   1.5059007918  -0.3807682964
N    1.4126711209   0.5494106798  -1.0443106707
N   -0.8275838196   1.0522692749  -0.8359631930
N    2.4358050462  -0.2864329871  -1.4246306845
C   -2.6780410811  -0.8039373199  -0.0061574276
C    3.4875743634   0.3194191132  -1.0070003501
C   -2.7503662599  -0.8303848627   1.3885556381
C    1.8697525250   1.6740619136  -0.3852337971
C    0.1026971232   0.1657665649  -1.3004823956
C    5.0223198930  -1.3630709002  -1.6577107011
C   -2.9010904357  -1.9485964977  -0.7563278561
C    5.2816694002  -2.3692528803  -0.5588326073
C    4.1852146452   2.4140177384   0.2010206711
C   -3.0584530776  -2.0313860200   2.0128812275
C   -3.1759422607  -3.1450516059  -0.1127527501
C   -3.2561856763  -3.1851579877   1.2686732737
C   -2.5271728459   0.3480394746   2.2791712778
C    4.0894140593  -2.6720717111   0.3359941687
C   -1.0312640542   2.0686583932   2.8402875341
H   -0.5352348125   1.8844833525  -0.3212470763
H    5.9151756146  -1.2186609860  -2.2639383849
H    4.2130039104  -1.6808462780  -2.3164409627
H   -2.8719457552  -1.9172950566  -1.8353807642
H    5.6058493014  -3.2854851084  -1.0596859290
H    6.1310904739  -2.0367730135   0.0434220577
H    4.8920482349   2.7542369280  -0.5520289971
H    3.6530845287   3.2760379589   0.5922292292
H    4.7214821599   1.9347199352   1.0170049456
H   -3.1306123715  -2.0700678056   3.0916148419
H   -3.3397560962  -4.0393040069  -0.6979485809
H   -3.4811134564  -4.1145342389   1.7738341781
H    3.7864069399  -1.8096079467   0.9312208537
H    3.2243397492  -3.0010172196  -0.2410168266
H    4.3388637882  -3.4676468708   1.0390654599
H   -0.9961748254   1.8361806668   3.9041179103
H   -1.7460016716   2.8725404429   2.6656807508
H   -0.0462597194   2.3825662825   2.5091311349
*