! 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   -1.3734082129   0.0017009546  -1.7454300747
O   -1.1964810893  -1.4323507724  -1.8727173253
O   -1.8322586796   0.7735969644  -2.8793121326
O   -2.0146225178  -2.7926279322   1.1363210549
O   -0.4560488461   2.7630128789  -1.1510715362
O   -0.2758531733  -1.3926882267   1.0192352330
N    0.1094410583   0.5595616547  -1.2616142550
N    1.5980224603   2.1372976288  -0.4528013527
N    3.6644605000   1.8665171090   0.4723420334
N    2.4416864597  -0.0193992822  -0.2469866833
C   -2.4673051710   0.3061964075  -0.3823690059
C   -2.4816381440  -0.5503792862   0.7203397202
C   -3.3759380228   1.3457358973  -0.4948350592
C   -3.4360257155  -0.3452384760   1.7070120134
C   -4.3063159046   1.5513048873   0.5134154064
C   -4.3376065232   0.7056459282   1.6086392305
C    0.3513790827   1.8768815979  -0.9715516647
C   -1.4557880482  -1.6143199323   0.9469496641
C    2.6064042365   1.2768318818  -0.0652222423
C    4.6485519653   1.0716160886   0.8738354994
C    3.4140119380  -0.8334310541   0.1673161524
C    4.5589356609  -0.3126753002   0.7399110614
C    5.8554188944   1.7060380511   1.4778077646
C    3.1810274851  -2.2958330957   0.0092630587
C   -1.1440421831  -3.8799929196   1.4628922334
H   -3.3745113078   1.9899066306  -1.3619217715
H   -3.4706601811  -0.9972985670   2.5696475593
H   -5.0117571571   2.3664562677   0.4303544632
H   -5.0677262613   0.8567660670   2.3921369908
H    1.7758411234   3.1154812585  -0.2671081306
H    5.3601898260  -0.9567780658   1.0743467279
H    5.7521574739   2.7878168850   1.5208673441
H    6.0222768741   1.3308568837   2.4885834949
H    6.7470681451   1.4636939851   0.8976726989
H    4.1085287609  -2.8610503547   0.0659847926
H    2.5205449808  -2.6496549022   0.8030774467
H    2.6894007330  -2.5128420829  -0.9380736310
H   -0.4167568868  -4.0564618133   0.6708356370
H   -1.7835952093  -4.7517329709   1.5656046750
H   -0.6225529937  -3.7009415292   2.4028922567
H    0.8226919981  -0.1273165107  -0.9545477280
*