! 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    0.0599125246  -2.8103640090  -0.0803432608
O   -0.5406856388  -3.3218407911  -1.3109103792
O   -1.2441221233  -1.9021797632   0.5184141833
O   -3.0429432737   1.2604216748   0.6205588181
O    2.7925843670  -2.0900497208   0.7349377610
O   -0.4421807256   1.9312305091  -2.8567366137
O    3.5194291026   4.1361203242  -1.8712128941
N   -4.0842269769  -0.7401932827   0.8223989951
N    0.9922293033  -1.4891785820  -0.5168984060
N   -0.0256387873  -1.5548869105   2.4202912450
N    2.8078094373  -0.0677926497  -0.2682518083
N    1.1494043873   0.9145637698  -1.5717152526
N    3.1638196587   2.0302379805  -1.0666742266
C   -1.0743191316  -1.2539246310   1.6939252756
C   -2.0252636328  -0.2953790836   2.0407324311
C   -3.1061832317   0.1328843547   1.0965950551
C   -1.8220152950   0.3721829714   3.2368902308
C   -0.7316457883   0.0462723946   4.0326307719
C    0.1430342639  -0.9206257292   3.5767780308
C   -4.2425815072  -2.0273424467   1.4613778932
C   -5.0899911846  -0.4270451117  -0.1695567771
C    2.2260773976  -1.2796954227   0.0355068619
C    2.3410166708   0.9996955734  -1.0038825646
C    0.7417727616   1.9666107492  -2.2744364191
C    2.7456676706   3.0712596233  -1.7717657367
C    1.5161513680   3.1046448437  -2.4199746448
C   -1.2746640130   0.7913120748  -2.6668217589
C    4.7745746744   4.1426554577  -1.1973421647
H   -2.5162521315   1.1412375329   3.5501176212
H    0.6081310750  -0.7448826323  -1.1191563365
H    1.0172052673  -1.1973580961   4.1529526330
H   -4.0251805506  -2.8438845902   0.7708762770
H   -3.6038213795  -2.1277240328   2.3340733667
H   -5.2734455373  -2.1369668297   1.8013589481
H   -4.8318308248   0.4763369212  -0.7125835726
H   -6.0661876999  -0.2852507495   0.2981578874
H   -5.1706931229  -1.2483231170  -0.8832538980
H    3.7300441370   0.0607237143   0.1272576345
H    1.1845229620   3.9601817857  -2.9898825342
H   -0.8120638993  -0.1206061285  -3.0468872255
H   -2.1777655128   0.9873224549  -3.2387968630
H   -1.5460627881   0.6642150351  -1.6177999546
H    5.2161999248   5.1123341503  -1.4120590685
H    5.4358870935   3.3582804682  -1.5657120251
H    4.6549257135   4.0346114310  -0.1191741523
H   -0.5591623996   0.5426188345   4.9765803417
*