! 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   -1.7335200115  -0.4308351297  -1.9725926585
S   -3.6871089081   1.3485330920   1.3916193017
O   -2.4120443901  -1.5816768447  -2.5267483132
O   -1.3624790545   0.6645762571  -2.8393176622
O   -1.2134363271   2.6545057476   1.4983387693
O   -1.2710291673  -2.4674775665   0.1071775269
O   -0.2484873198   1.8598806567  -0.3615940384
O    5.1397783467  -1.0706285740   1.8260250830
N   -0.3176097168  -0.9170738991  -1.2537833642
N    0.9036249338  -1.9585770365   0.4293853484
N    2.1904141439  -0.3800427193  -0.6890733640
N    3.0199302346  -1.5577899608   1.1659048171
N    4.3624735261   0.0455271739   0.0722487762
C   -2.7340411208   0.1438134437  -0.6322363587
C   -2.4061516060   1.1193067653   0.2790866789
C   -4.0189273822  -0.4065231785  -0.4284373651
C   -4.6477248430   0.1689510647   0.6341161188
C   -0.3032774176  -1.8256018948  -0.2309499268
C   -1.1691232514   1.9032154193   0.4122695686
C    2.0744397761  -1.2673392358   0.2829575736
C    3.3591315195   0.2603263693  -0.7541845513
C    4.1347705514  -0.8720741453   1.0099523227
C    3.5156232056   1.2609064078  -1.8408748955
C   -0.0755501510   3.4726396357   1.7826200716
C    4.9939612987  -2.0168897146   2.8843921280
H   -4.4562617938  -1.1871855766  -1.0307391514
H    0.5328723471  -0.3528091988  -1.4093420565
H   -5.6346437721  -0.0574217020   1.0088805207
H    3.5766463174   0.7496013644  -2.8038410682
H    2.6462900652   1.9168538020  -1.8829604532
H    4.4156720397   1.8547620423  -1.7069129908
H   -0.3023812093   3.9793913445   2.7162495862
H    0.8242258384   2.8688497752   1.9078472368
H    0.0870453551   4.2118955930   0.9976329747
H    4.1940041643  -1.7314474586   3.5671049028
H    5.9412427486  -2.0077792608   3.4161802933
H    4.8033786351  -3.0195138391   2.5027588526
H    0.8889193602  -2.6308068928   1.1861546425
*