! 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   -0.5337218474   1.8854058265   1.2584534540
S    5.1783794398  -0.1563155657  -0.4892067364
O   -1.7168715763   2.6294401435   0.8675412064
O    0.0912714749   2.1414028927   2.5373537737
O   -1.6163810988   1.0721308930  -1.6434433526
O    5.9529485265  -1.0989822285   0.3016841301
O    5.6929972622   0.3287778745  -1.7610926477
O   -1.5262123191   3.1193280615  -2.5370155547
O    1.0245902615  -0.6216402174   1.5565296778
O   -3.6565990017  -5.3149213562   0.0861656237
O   -5.1869827268  -0.9755655913   0.6894568048
N    4.9551158901   1.1642761510   0.4607177266
N   -1.0163478469   0.2990052896   1.1866907961
N   -0.7107610310  -1.9960164526   1.1075391188
N   -2.1800251391  -3.6533424438   0.5997132355
N   -2.9573948536  -1.4431622150   0.8689516144
C    0.7018052027   2.0775272231  -0.0032966963
C    3.0289533918   2.4041622222  -0.5193420514
C    4.4692842026   2.4237341145  -0.0766446316
C    2.0218162285   2.1445484021   0.4043799857
C    0.3466297282   2.2941782824  -1.3367651881
C    2.6810108110   2.6274766060  -1.8424848062
C    1.3534222628   2.5892153191  -2.2435691992
C   -1.0417160213   2.2333509894  -1.8839972456
C    3.5969244992  -0.9080171955  -0.7954009321
C   -0.1549989419  -0.7549432862   1.3119629040
C   -2.0116569917  -2.3680536258   0.8453353464
C   -2.9290625451   0.8736154461  -2.1733342400
C   -3.4219131878  -4.0446210179   0.3528305040
C   -4.2023896958  -1.8540398824   0.6432464963
C   -4.5072307731  -3.1748294673   0.3648983173
C   -2.5620070933  -6.2273093927   0.0580576912
C   -4.9185506910   0.3478850887   1.1427656828
H    4.6056917534   3.1618961683   0.7138817536
H    5.1127051460   2.7318069195  -0.8991051444
H    2.2761833868   2.0029410752   1.4460567789
H    3.4484693571   2.8402873903  -2.5758952520
H    1.1052644344   2.7715972272  -3.2806499646
H    4.7066493071   0.9515030650   1.4192180203
H   -2.0039251984   0.0922360125   0.9858988970
H    3.1174255916  -1.1579305781   0.1479910566
H    3.7739009934  -1.8185899782  -1.3676419741
H    2.9639524866  -0.2396262590  -1.3739854471
H   -2.9247696087   0.9266681618  -3.2619915377
H   -3.6353781850   1.6058221278  -1.7829098512
H   -3.2264574328  -0.1265386376  -1.8716000242
H   -5.5180036899  -3.5078181926   0.1796388575
H   -2.0655724730  -6.2926791089   1.0262692586
H   -1.8306864814  -5.9562057788  -0.7035287193
H   -2.9933553256  -7.1938501084  -0.1888686747
H   -4.2688471013   0.8954167638   0.4587254175
H   -5.8822494665   0.8489991633   1.1757759144
H   -4.4808505969   0.3522139615   2.1415028274
H   -0.0490556400  -2.7602964748   1.1440946309
*