! 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    2.4580566045  -1.1862327622   1.2558511173
O    2.9936868186  -2.5187334261   1.4323207651
O    2.6134501867  -0.1970273494   2.3059492972
O    1.4140229334  -0.8089098595  -2.6918872484
O   -0.5943661975   0.0142753990  -2.1878741158
O    0.6864909779  -3.1230513087  -0.2786824154
O   -5.1592950259   0.2652038352  -0.2656639760
O   -1.5667226347   2.2788630427   1.8818970179
N    0.8109140725  -1.2489790764   1.0178937379
N   -1.2074978683  -1.9690159663   0.1451172724
N   -3.1911412979  -0.8671695140  -0.0422683572
N   -1.3865187755   0.1500692536   1.0800205634
C    3.0906972872  -0.5104465725  -0.2886711486
C    2.5056812838   0.8445986361  -0.5482446955
C    1.3346045537   1.0704921801  -1.2871220623
C    3.1078446138   1.9288537218   0.0865373752
C    0.7845722024   2.3507591297  -1.3365864755
C    2.5788322320   3.2054596471  -0.0029940790
C    1.4034061912   3.4162544110  -0.7070068913
C    0.6064248100   0.0383614140  -2.0787392778
C    0.1494391362  -2.1812961305   0.2609218304
C   -1.9544722560  -0.8418635831   0.4160926528
C   -3.9118464566   0.2252122269   0.1649684452
C   -2.1099911835   1.2492038793   1.2592746661
C   -3.4161059587   1.3525143261   0.8120912247
C    0.8210204094  -1.8180244296  -3.5132106198
C   -5.6862767548  -0.8657023106  -0.9533923655
C   -0.2330584750   2.1620062474   2.3711103145
H    2.9032959417  -1.2564970500  -1.0566930067
H    4.1716978476  -0.4548893175  -0.1407553464
H    4.0115887762   1.7693106176   0.6599705814
H    0.2461155609  -0.4586831019   1.3678147683
H   -0.1275626822   2.5175724393  -1.8934262459
H    3.0764883401   4.0296145330   0.4904940356
H    0.9705078181   4.4054855787  -0.7703467535
H   -1.6894760230  -2.6717713209  -0.3999245150
H   -4.0096135695   2.2428598236   0.9599777954
H    0.1458924669  -2.4575991960  -2.9471722125
H    0.2845148957  -1.3743014662  -4.3513467070
H    1.6472033758  -2.4135987793  -3.8896610700
H   -6.7063980782  -0.5987070842  -1.2171067744
H   -5.1261430719  -1.0824536726  -1.8631500396
H   -5.7006187261  -1.7534970522  -0.3209185403
H   -0.1603527553   1.4089270977   3.1568887037
H    0.4762487589   1.9352098870   1.5754453544
H    0.0135862109   3.1338185097   2.7905231733
*