! 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    4.1824385157   0.9725555233   0.4507040127
S    1.7272594495  -0.5506917035   0.8173791364
O    4.7207060774   0.0894251133   1.4636654404
O    4.9826268215   1.2797428110  -0.7185922292
O    1.9412122386  -0.0538588150   2.1522953951
O    1.7980689859  -1.9642486351   0.5314467213
O    0.3803373468   2.1167518941   0.6965528657
O   -5.9436587408   0.2194293899  -0.8833878174
O   -2.7329396647  -3.1283771615  -0.7643112544
N    2.7459063479   0.2962647617  -0.1905242246
N    0.2408930517  -0.1135932620   0.2500129149
N   -1.6074210172   1.2671215334   0.0433095781
N   -3.7709932048   0.7494327611  -0.4295526695
N   -2.1449222581  -0.9560426870  -0.3741694213
C    2.7245982254  -0.0662429173  -1.6127833825
C    3.6450812133   2.4839768215   1.1900331815
C   -0.2743676234   1.1569326680   0.3624684964
C   -2.5415019525   0.3012843607  -0.2679910576
C   -4.6918975434  -0.1606614869  -0.7149379452
C   -3.0786176457  -1.8601851931  -0.6571996265
C   -4.4060514377  -1.5152925769  -0.8433896412
C   -6.2715109254   1.5995957213  -0.7478640396
C   -1.3693782252  -3.4942408212  -0.5676748802
H    3.0450942734   0.7835370605  -2.2055851637
H    1.6996502740  -0.2840595466  -1.9042322198
H    3.3481637715  -0.9302098439  -1.8318979916
H    4.5429127932   2.9812537291   1.5572306419
H    3.1631343852   3.0996641299   0.4360272352
H    2.9718941848   2.2869833580   2.0177239641
H   -1.9740510698   2.2080775680   0.1087897051
H   -5.1665036905  -2.2478638258  -1.0709473484
H   -5.7608689669   2.2104612875  -1.4924059119
H   -7.3444274168   1.6621785924  -0.9094976127
H   -6.0366056810   1.9750408012   0.2480319709
H   -1.3331217053  -4.5727076099  -0.6956355936
H   -0.7172143537  -3.0312214800  -1.3091446873
H   -1.0263801232  -3.2494067630   0.4381554401
H   -0.4218585259  -0.8631045780  -0.0139737619
*