! 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   -0.6699643214   1.0622759344   0.6575994757
O   -3.3067252423  -0.2750031134  -1.6671328537
N   -1.6687680355  -0.0842966117  -0.0845007305
C    1.5757539722  -2.0235263784   0.3634503669
C    0.7406029467  -1.8068173544  -0.8951079284
C    3.0108250735  -1.5125451919   0.2336598416
C   -0.7066940823  -2.2732594400  -0.7761444775
C    3.1519081131   0.0094010770   0.2471342770
C   -1.5576867433  -1.5004039970   0.2245859343
C    2.9396908090   0.6375060481   1.6202153303
C    2.9856687497   2.1576261977   1.5844882799
C   -2.5247282256   0.4214305853  -1.0311706889
C   -2.3309747735   1.8618967698  -1.1084384518
C   -1.3819157844   2.3122377554  -0.2730760593
H    1.5955228271  -3.0948746404   0.5861467911
H    1.0980595493  -1.5558914268   1.2305804858
H    1.2073803486  -2.3539939872  -1.7196230729
H    0.7631522725  -0.7551083228  -1.1953656423
H    3.4405847990  -1.9090625723  -0.6917635799
H    3.6175032386  -1.9284634011   1.0444184115
H   -0.7334657743  -3.3256367754  -0.4777092054
H   -1.1889129777  -2.2227438251  -1.7551741149
H    2.4560133425   0.4586201808  -0.4692085146
H    4.1520299105   0.2782829245  -0.1069592302
H   -1.1683956743  -1.5993937108   1.2386608546
H   -2.5680329275  -1.9100334590   0.2472074068
H    1.9820360427   0.3182384950   2.0402217745
H    3.7054482644   0.2647414079   2.3078260226
H    3.9434047222   2.5199409946   1.2044742858
H    2.2066066600   2.5645205914   0.9350311248
H    2.8425349640   2.5889753083   2.5765589836
H   -2.9038583893   2.4839242452  -1.7797147171
H   -1.0455363993   3.3302925302  -0.1379392350
*