! 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    1.8390663805  -0.8443662727  -1.4636497690
O    2.3357605288  -2.0571521969  -2.0695612278
O    1.8724494768   0.3947967925  -2.2047720209
O    2.0381028606   2.5631048190   1.7219324530
O    0.6795642555   1.6521375018   0.1908634430
O    0.6277943308  -2.8566334627   0.2896316775
O   -2.9083029467   1.8615669922  -1.8733092027
O   -5.6309059897  -0.3856758595   1.1391022207
N    3.6224381387  -1.4318923758   0.5631153270
N    0.2589855636  -1.0429319290  -1.0243792083
N    4.1403185289  -0.9547513661   1.6847428183
N   -1.4324078282  -1.9326422661   0.2916897404
N   -2.1484158369  -0.0186752162  -0.8192458660
N   -3.5320940439  -1.1686106895   0.7048963345
C    2.6816558325  -0.6069808413   0.0682193277
C    2.5924639777   0.4762947184   0.9320283778
C    3.5395485667   0.1918024528   1.9218229851
C    4.1168259953  -2.7059007974   0.0710596483
C    1.6660005638   1.6110866846   0.8837258249
C   -0.1274080176  -2.0041727937  -0.1260058780
C    1.2165543225   3.7398145110   1.8291787348
C   -2.4080804716  -0.9904443584   0.0376114383
C    1.4711864877   4.7192162466   0.7075390214
C   -3.1126322994   0.8742523639  -1.0230100616
C   -4.4840142879  -0.2699593323   0.4959197192
C   -4.3347402316   0.8032818539  -0.3748448972
C   -1.6627308542   1.9386457670  -2.5644097948
C   -5.8095803971  -1.4790508120   2.0353730384
H    3.7900151456   0.7694211131   2.7974830228
H   -0.4057717210  -0.2802787994  -1.2224141962
H    3.3012704022  -3.4069528668  -0.0705688481
H    4.7895958103  -3.0887381653   0.8307298860
H    4.6645256650  -2.5800792539  -0.8588185589
H    1.4952079445   4.1740173521   2.7877091462
H    0.1640751719   3.4576320948   1.8823724065
H    1.1530770218   4.3338629285  -0.2608025099
H    0.9067061453   5.6321551237   0.9028588599
H    2.5258279293   4.9892111222   0.6471224899
H   -5.1185858558   1.5285349118  -0.5392519298
H   -1.7479633911   2.7974443302  -3.2253627953
H   -0.8322248636   2.1020204257  -1.8777860584
H   -1.4788515623   1.0480932378  -3.1670406651
H   -6.8078517874  -1.3586807567   2.4482183855
H   -5.7482137367  -2.4376054450   1.5194905902
H   -5.0814042955  -1.4609218826   2.8465378845
H   -1.6943081588  -2.6475775733   0.9579714377
*