! 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   -1.2304903883   1.5636332362  -0.7543593338
O   -0.8667437854   1.2508039150  -2.1241498187
O   -1.5567816173   2.9241325659  -0.3882664545
O   -0.5813134062  -1.5194725864  -1.1484013468
O   -0.8648314056   1.3974311196   2.1730867925
O   -2.0584983492  -1.8863807131  -2.7861845098
N    0.0736925666   1.0506131862   0.1362163324
N    1.2204398363   0.5365050779   2.0820762087
N    2.5502511790   0.1508903775   0.2060586147
N    3.3378255356  -0.2287758435   2.4005836362
C   -2.5959798768   0.5294010412  -0.2820224478
C   -2.7565628768  -0.7474235260  -0.8234735146
C   -3.5716084071   1.0889277782   0.5290526421
C   -3.9192706512  -1.4497455589  -0.5356644593
C   -4.7145058012   0.3631313323   0.8256852474
C   -4.8874059462  -0.9035540240   0.2937408130
C    0.0764937697   1.0300713241   1.5026272216
C   -1.7673799505  -1.4250131094  -1.7141861443
C    2.4173497599   0.1367207734   1.5225919526
C    3.7348756723  -0.2038757643  -0.2951574223
C    4.5169758287  -0.5995410366   1.9145924371
C    4.7645874169  -0.5878322754   0.5456117629
C    3.8957612875  -0.1805573030  -1.7775806378
C    5.5679556494  -1.0211181105   2.8850905042
C    0.4621614191  -2.1330167026  -1.9078189323
H   -3.4545029554   2.0880101664   0.9223759529
H   -4.0654922919  -2.4372071019  -0.9530078678
H   -5.4725990638   0.7984916678   1.4620824940
H   -5.7821218518  -1.4694221261   0.5149810306
H    1.1989395427   0.5132778626   3.0929838970
H    5.7295376188  -0.8745493533   0.1503593893
H    3.0549991219   0.3126615804  -2.2609621947
H    4.8119089900   0.3393224309  -2.0590744031
H    3.9728816755  -1.1955637969  -2.1714648428
H    6.4194912176  -0.3395177655   2.8479561303
H    5.1815351135  -1.0355590135   3.9017270644
H    5.9447884732  -2.0147557004   2.6394195329
H    0.6844009320  -1.5615632413  -2.8088596481
H    0.2045311566  -3.1557094072  -2.1816940241
H    1.3321808452  -2.1492070847  -1.2584685380
H    0.9090923348   0.7001579239  -0.3560003374
*