! 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    1.7303067566  -0.9766621950  -1.2879183766
O    1.9294175754  -2.3232257994  -1.7699848910
O    1.8086102573   0.1298953943  -2.2120257011
O    1.4456463256   1.9063792448  -0.0211213841
O    2.8353415758   2.6373623103   1.5733161459
O    0.5655061444  -2.4764196018   0.9511308117
O   -5.7612225275  -0.0247844616   1.1949658581
O   -3.0258966079   1.6046124766  -2.1820724137
N    3.6919031242  -1.6478373960   0.5179620153
N    0.2379951336  -0.8405288183  -0.5838143444
N    4.4361536740  -1.1808084378   1.5082781914
N   -1.4649068834  -1.4936388864   0.8518491633
N   -3.6103741523  -0.7648462743   1.0211799019
N   -2.2127510977   0.0957914963  -0.6716551815
C    2.8389065099  -0.7103322378   0.0591917830
C    3.0538978709   0.4384857863   0.8124295495
C    4.0686471551   0.0662222226   1.7001470696
C    3.8957786861  -3.0306483269   0.1195243842
C    2.4402685085   1.7703000213   0.8305343303
C   -0.1695533127  -1.6655792290   0.4303658762
C    0.7864749078   3.1814828870  -0.1060910528
C   -2.4670371211  -0.6798904695   0.3694517179
C   -0.3429865479   3.2930728583   0.8887741917
C   -4.5951419533   0.0044416242   0.5794148371
C   -3.2179712494   0.8417900014  -1.1219996107
C   -4.4635289565   0.8477436529  -0.5187847908
C   -5.9235322063  -0.8791219534   2.3247481296
C   -1.7809538678   1.5351653632  -2.8700667466
H    4.5329465664   0.6667749281   2.4662031050
H   -0.4418485962  -0.1727241647  -0.9725393516
H    4.2788642120  -3.0943592319  -0.8947125221
H    2.9755533725  -3.5987506037   0.2068489998
H    4.6330653808  -3.4380632066   0.8027844963
H    0.4145695015   3.2328693782  -1.1280793543
H    1.5082027888   3.9889135742   0.0189565866
H   -1.0735255318   2.4947334382   0.7570705893
H    0.0128708364   3.2691702494   1.9185183518
H   -0.8590259536   4.2417088889   0.7369884227
H   -5.2774763944   1.4592112047  -0.8798819078
H   -6.9482936292  -0.7334379688   2.6560928413
H   -5.7764352595  -1.9269311210   2.0630712813
H   -5.2434319141  -0.6114642743   3.1334697254
H   -1.8817224819   2.1915825012  -3.7301137274
H   -0.9562456451   1.8968898066  -2.2548587810
H   -1.5642592145   0.5247857673  -3.2182440394
H   -1.7288678240  -2.0782314578   1.6346533167
*