! 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   -0.0224555905  -3.0435952557  -0.1612833639
O   -0.7343074150  -3.4430088236  -1.3731377330
O   -1.2529728052  -2.2609683505   0.7006550531
O   -0.4973049069   1.4164698350   0.9244966659
O    2.3050222508  -1.7650921075   1.1138643215
O   -0.8015800632   1.1933761613  -3.4311262415
O    1.9908321659   4.4180736820  -1.5938620890
N   -2.5583717298   0.5426616739   0.5919289160
N    0.8370044512  -1.6792086366  -0.6178400301
N   -0.5006419354  -2.7147736846   2.8086929022
N    2.2577849993   0.0980187333  -0.1683904841
N    0.7427205540   0.6188691927  -1.8531251998
N    2.1505589922   2.2501508976  -0.9008983043
C   -0.9173348369  -1.8171299571   1.9453461436
C   -1.0307353586  -0.4560179657   2.2159089223
C   -1.3520341395   0.5750086768   1.1763012615
C   -0.6670775133  -0.0422011248   3.4910173064
C   -0.2402492261  -0.9781511293   4.4175106650
C   -0.1661741198  -2.3038632088   4.0246053035
C   -3.6383387263  -0.3413774272   0.9696247716
C   -2.8857422890   1.4814485016  -0.4593597406
C    1.8271956951  -1.1616310224   0.1765152557
C    1.6847573145   1.0217784940  -1.0175405915
C    0.1708844617   1.5474817245  -2.6086256221
C    1.5808433723   3.1650167590  -1.6704851210
C    0.5534093292   2.8766614762  -2.5630409653
C   -1.2119331925  -0.1699544555  -3.4642388106
C    3.0225734168   4.7483580652  -0.6692193440
H   -0.7199350168   1.0060609040   3.7552748687
H    0.4588204472  -1.0609946648  -1.3547944482
H    0.1758657330  -3.0663790744   4.7135950281
H   -3.8248535164  -1.0963093710   0.2043127365
H   -3.4441454225  -0.8405103789   1.9145310291
H   -4.5512931973   0.2423189966   1.0972914374
H   -3.6595150967   2.1762661319  -0.1258801243
H   -3.2685967454   0.9495887697  -1.3321103137
H   -2.0146418443   2.0587112141  -0.7500058381
H    2.9788027946   0.4709984859   0.4348848482
H    0.0882477236   3.6356703605  -3.1749840750
H   -2.0271563142  -0.2157396726  -4.1814346001
H   -1.5830596561  -0.5107624965  -2.4960563702
H   -0.4087827741  -0.8271660785  -3.7997653894
H    3.9544047415   4.2325479566  -0.9019892267
H    2.7340643888   4.5214985362   0.3573291906
H    3.1736110038   5.8201881721  -0.7693050880
H    0.0419882974  -0.6862880997   5.4189044986
*