! 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   -1.6620105374   0.0475558524  -1.7768583776
O   -0.9000842278   1.6626183348   0.5030297936
O   -2.4163738449  -0.8370645214  -2.6403898639
O   -0.9713295519   1.1780763374  -2.3633626151
O   -1.9203092091   4.3335748325  -0.2071857396
O   -1.8237753027  -2.3776954218  -0.1161395610
O    4.6108200670  -3.2942040171   1.7971541996
O    3.8157200020   0.1132228185  -1.0155187714
N   -0.4471013241  -0.8219290174  -1.0257642460
N    0.3725707681  -2.4951952461   0.3728140373
N    2.1047167897  -1.1279897285  -0.3490973985
N    2.4727291110  -2.9340762233   1.1148624252
N    4.2825305123  -1.6007837885   0.4056188851
C   -2.7125594035   0.5586208581  -0.4591978287
C   -2.2113367330   1.4022379211   0.5387317563
C   -4.0367545245   0.1383381331  -0.4586579553
C   -3.0821309843   1.8275989783   1.5393466296
C   -0.3779424893   2.8853548820   1.0114035608
C   -4.8915701274   0.5774015638   0.5342827137
C   -4.4049568186   1.4207641158   1.5255160376
C   -0.5705914588   4.0166294985   0.0233679575
C   -0.7131340858  -1.9189345248  -0.2620190812
C    1.6949596391  -2.1580685984   0.3676134503
C   -2.4882222689   5.1717540771   0.7691415206
C    3.7483897975  -2.6039505045   1.0939141536
C    3.4157188069  -0.9015530158  -0.2923708428
C    4.1407404754  -4.3899363593   2.5822119907
C    5.2075916081   0.4313016895  -1.0406149305
H   -4.3984014537  -0.5246075897  -1.2318697908
H   -2.7367507098   2.4618865012   2.3432974772
H    0.5140538980  -0.4643678858  -1.0701727661
H    0.6902251164   2.7121032293   1.1450447551
H   -0.7846774691   3.1194163381   1.9987036310
H   -5.9243183474   0.2583165858   0.5403831545
H   -5.0639503923   1.7619231075   2.3131351215
H   -0.0031412168   4.8857946544   0.3842415798
H   -0.1411585193   3.7256761310  -0.9381628742
H    0.1379033976  -3.2991922737   0.9409006904
H   -2.4143220244   4.7704037023   1.7863415372
H   -2.0255089075   6.1659369874   0.7702195839
H   -3.5465854071   5.2865278894   0.5350222601
H    3.4241109284  -4.0638761265   3.3354594510
H    5.0208403191  -4.7948544093   3.0739290979
H    3.6871230124  -5.1615901147   1.9608598639
H    5.2991431332   1.2841609023  -1.7073112742
H    5.7993669304  -0.3967824612  -1.4295057580
H    5.5728518168   0.7041687331  -0.0510357578
*