! 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    3.2394739815   0.0360987944  -0.0942039251
O   -1.1590922446   2.0498295438   0.5608563312
N    0.8155117484   1.0152577500   0.2190900626
N   -0.4199283254  -1.2891267617  -0.3468662308
N    0.9241321433  -1.2333502975  -0.3637904206
N    1.5544625341   2.1537824044   0.4849791479
C   -2.6668313567  -0.4509505641  -0.0828679656
C   -1.1602445757  -0.2734083056  -0.0605267272
C   -3.0235635515  -1.8834857023  -0.4805666557
C   -3.2892612583   0.5038698558  -1.1114567735
C   -3.2484838766  -0.1772755487   1.3108889237
C   -0.5686412066   1.0295797546   0.2688029133
C    1.5040295557  -0.1131916157  -0.0880100261
C    3.6878249170  -1.6503029662  -0.5491743164
H   -2.6547454319  -2.1396078661  -1.4742055949
H   -4.1097615197  -1.9913260400  -0.4920048097
H   -2.6255763677  -2.6188999547   0.2191107488
H   -4.3641017362   0.3237779198  -1.1755005733
H   -2.8709331090   0.3426796950  -2.1070935375
H   -3.1501815356   1.5513998346  -0.8516821289
H   -2.8266593153  -0.8540795975   2.0566082316
H   -3.0780086522   0.8440892645   1.6460138946
H   -4.3281425911  -0.3390715093   1.2956485238
H    1.3683646622   2.8454705071  -0.2335161744
H    1.2612361554   2.5391371167   1.3758148715
H    4.7763821194  -1.6660751851  -0.5742683840
H    3.3089555008  -1.9165482698  -1.5330105837
H    3.3418405034  -2.3719782490   0.1864487818
*