! 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   -2.9874161924  -1.2953775580  -0.1942168470
O   -2.5308821317   2.4255236215  -0.4895168638
N   -2.3819614319   0.2421982554   0.1676430405
C    1.9858677422  -0.5799442924  -0.4217859366
C    0.5526641790  -0.7031404877   0.0873727743
C    3.0324812667  -0.3475162753   0.6614900862
C    0.0222172744   0.5609203192   0.7503416760
C    4.4534337432  -0.3379761496   0.1119495076
C   -1.4162811496   0.4511487250   1.2347964890
C    5.5175452572  -0.1013338419   1.1756201155
C    6.9289379279  -0.1009406375   0.6084844638
C   -2.8667800484   1.2542013721  -0.6214321493
C   -3.8096878753   0.6889460993  -1.5743313717
C   -3.9537927500  -0.6394927447  -1.4477969270
H    2.0387571697   0.2297812625  -1.1579703107
H    2.2388118529  -1.4956048481  -0.9658460638
H    0.4868780248  -1.5405010741   0.7914211922
H   -0.0861415392  -0.9673530471  -0.7599563807
H    2.9427197698  -1.1274366806   1.4265206131
H    2.8429548561   0.6017201156   1.1727932832
H    0.1099267820   1.4094032806   0.0658437449
H    0.6251758857   0.8122331190   1.6269157505
H    4.5374437588   0.4353307935  -0.6600784007
H    4.6529765925  -1.2899062326  -0.3931060532
H   -1.7063400753   1.3598232616   1.7635605928
H   -1.5172381189  -0.3664469190   1.9512823522
H    5.3255682345   0.8528665446   1.6765493205
H    5.4354370954  -0.8707271296   1.9499269392
H    7.1685318240  -1.0564048129   0.1367811862
H    7.0533308091   0.6768271763  -0.1481970325
H    7.6754927174   0.0762817040   1.3844413696
H   -4.3295414674   1.2966596828  -2.2996574447
H   -4.5853016763  -1.2963776615  -2.0281985533
*