! 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   -1.8782810950   0.1845086688  -1.5974485570
O   -1.1450896748   0.7384796931   2.0551438162
N   -1.7664720538  -0.1883886127   0.0508959218
C    1.2955010231  -1.2979638263  -0.1850089308
C    0.4656360626  -2.3053778897   0.6054469727
C    2.6634324050  -1.0524565386   0.4382398014
C   -0.9435672402  -2.5577039716   0.0687785330
C    3.5023788193  -0.0078089740  -0.2939221751
C   -2.0006205064  -1.5488840060   0.5006674602
C    2.8816090832   1.3865218911  -0.3738301627
C    2.5437331038   1.9945184926   0.9799384625
C   -1.3155283030   0.8378070510   0.8464201037
C   -1.0873409538   2.0062133989   0.0070779107
C   -1.3400430351   1.7824330194  -1.2912770956
H    0.7643739369  -0.3491960117  -0.2671037869
H    1.4197704299  -1.6585836982  -1.2121802142
H    0.4008796395  -1.9868723979   1.6512858222
H    1.0052236647  -3.2571814725   0.6178767256
H    3.2214291568  -1.9941278098   0.4672287277
H    2.5350417264  -0.7553970933   1.4842190062
H   -1.2988124900  -3.5263599726   0.4297743649
H   -0.9235780097  -2.6428266461  -1.0228652877
H    3.7105360462  -0.3608442131  -1.3093261370
H    4.4759067535   0.0686346100   0.2015108461
H   -2.0547483219  -1.5045157485   1.5881268590
H   -2.9847788424  -1.8677030029   0.1506451589
H    3.5820995154   2.0441842745  -0.8963441950
H    1.9812618910   1.3645889243  -0.9949765175
H    1.7415770739   1.4574586947   1.4894439954
H    3.4113144732   1.9936515434   1.6444441614
H    2.2173846147   3.0305952856   0.8747363566
H   -0.7390981795   2.9442809554   0.4121069867
H   -1.2491605440   2.4772928361  -2.1138416436
*