! 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    1.2700499477  -2.0150130859   0.8403361233
O    0.8100691413  -1.8497096845   2.1984963667
O    1.7206887362  -3.3107815429   0.3921699747
O    1.9670616709   2.5236996789   1.7688878795
O    0.3633028717   0.9819249710   1.5381286897
O    1.1696858960  -1.6373880453  -2.0621036920
O   -4.7266755099   1.6228338564  -2.8458261954
O   -3.7370053032   0.1199740692   1.4325091315
N    3.7376340062  -1.1375109867  -0.0378487805
N    0.0209687001  -1.4934604382  -0.1098129265
N    4.5246752352  -0.0733787354  -0.0899467020
N   -0.8907472637  -0.7145441424  -2.0953142643
N   -2.8111497553   0.4406038684  -2.4743626781
N   -2.3060089580  -0.3077392265  -0.2962662094
C    2.5505460944  -0.8418381987   0.5215453378
C    2.5788533098   0.5058124109   0.8538678197
C    3.8493351141   0.9230087627   0.4412071330
C    4.2415966784  -2.3879194960  -0.5762415153
C    1.5119954852   1.3323517166   1.4227180453
C    0.1689269296  -1.3118724274  -1.4595669766
C    1.0283253175   3.4710048480   2.3065005635
C   -2.0535432932  -0.1740626531  -1.5863325986
C    1.7897138610   4.7245313478   2.6522598742
C   -3.9273354932   0.9850401906  -2.0111330152
C   -3.4324222698   0.2361950953   0.1546346600
C   -4.3059290991   0.9191911885  -0.6751515637
C   -4.3643816553   1.7000376551  -4.2213772474
C   -2.8560657644  -0.5981439277   2.2944741533
H    4.2848957004   1.9076632204   0.5025313803
H   -0.8088906025  -1.0783549690   0.3407594238
H    5.2092301154  -2.1678802129  -1.0140331420
H    3.5798004058  -2.7702652918  -1.3465396078
H    4.3667737081  -3.1296149443   0.2075300482
H    0.5488431789   3.0490914361   3.1919554532
H    0.2517653712   3.6752894580   1.5663523465
H    2.2648170227   5.1646918686   1.7751111784
H    1.0956056245   5.4602859992   3.0586035730
H    2.5543126723   4.5367403440   3.4065550770
H   -5.2189218296   1.3662336413  -0.3097057009
H   -4.3174559105   0.7129580213  -4.6821252141
H   -5.1498974673   2.2799696898  -4.6988848051
H   -3.4094563141   2.2068775799  -4.3613500714
H   -2.7134399932  -1.6270949537   1.9622710193
H   -1.8913125757  -0.0999586585   2.3865079625
H   -3.3417529121  -0.6081771794   3.2666604844
H   -0.7615004572  -0.5850181575  -3.0904437173
*