! 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   -2.7926341600  -0.6229144599  -1.4758700631
O   -2.4588839056   1.5654397526   1.5636621206
N   -2.3307357196  -0.1751922070   0.0884067308
C    2.0809558375  -0.4856305575  -0.4229682549
C    0.6326187811  -0.9636466744  -0.3911143418
C    3.0011790403  -1.1878265389   0.5698298124
C   -0.0592969801  -0.7335848055   0.9463314618
C    4.4742024024  -0.8231438676   0.4068399739
C   -1.5467838709  -1.0573229615   0.9389985336
C    4.7913146981   0.6450592135   0.6688852105
C    6.2771074342   0.9525901094   0.5619884585
C   -2.7152899711   1.0869186805   0.4649475531
C   -3.4473951313   1.6965775767  -0.6342906297
C   -3.5514904535   0.8955169497  -1.7061551547
H    2.0951648413   0.5946222729  -0.2481920913
H    2.4746350584  -0.6316321577  -1.4344016039
H    0.5890592612  -2.0288153420  -0.6437598231
H    0.0887299744  -0.4412204849  -1.1829782782
H    2.8892258603  -2.2711596810   0.4527352063
H    2.6908078037  -0.9626635539   1.5954507747
H    0.0814062961   0.3013507499   1.2709455131
H    0.3948736042  -1.3591567811   1.7191487217
H    4.8040122058  -1.0898208879  -0.6038679320
H    5.0691243146  -1.4393759311   1.0889369286
H   -1.9546048190  -0.9831044079   1.9475850825
H   -1.7153755567  -2.0855111310   0.6132863698
H    4.2450274896   1.2790078189  -0.0349113485
H    4.4305351605   0.9201060040   1.6656110018
H    6.6597347022   0.7192404161  -0.4339590242
H    6.4833025543   2.0072567686   0.7516366714
H    6.8586186662   0.3707478142   1.2803201956
H   -3.8558239632   2.6938964621  -0.5705746160
H   -4.0392311870   1.1071148272  -2.6465775468
*