! 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    0.9802621775   0.2489780948   1.9998996207
O    1.8887449869  -0.8988201130   1.9921365603
O   -0.5838411151  -0.4038513691   1.8417480580
O   -4.2458818836  -0.9665189026   1.5511362748
O    0.0447950278   2.7653841004   0.9579201841
O    1.8768422410   2.6036883639  -5.5768211745
O    2.6122738353  -1.2649065704  -3.1200507081
N   -2.6550827205  -2.3242533669   0.6838240767
N    1.0068081877   0.7918903669   0.4174789852
N   -0.4704657008  -0.6470300434   4.1035011849
N    0.7057936969   2.4551467978  -1.1795310849
N    1.2892852851   2.5294740933  -3.3735098672
N    1.6652790138   0.5617878741  -2.1290634368
C   -1.1464413218  -0.8287003741   2.9946140985
C   -2.4043081009  -1.4271821124   2.9283308321
C   -3.1769344366  -1.5555653331   1.6523908193
C   -2.9763533726  -1.7924053593   4.1359175986
C   -2.2749285739  -1.6058416607   5.3199249417
C   -1.0200694584  -1.0329851121   5.2511341664
C   -1.4941839459  -3.1720547781   0.8377036062
C   -3.2879129758  -2.3959046120  -0.6153894227
C    0.5511478775   2.0444500634   0.1229781539
C    1.2476045205   1.8085524436  -2.2683569983
C    1.8043748665   1.9362337301  -4.4402859412
C    2.1806753777  -0.0199664212  -3.2070460394
C    2.2811657115   0.6301178208  -4.4251582302
C    1.4044462724   3.9474185141  -5.6173638178
C    2.4901350729  -1.9554757034  -1.8810676566
H   -3.9621407747  -2.2392817030   4.1509329377
H    1.3828886890   0.2066853929  -0.3391172547
H   -0.4301531163  -0.8715708369   6.1447435624
H   -0.6303142249  -2.7781012977   0.2990249136
H   -1.2232462437  -3.3059750143   1.8810485115
H   -1.7178335800  -4.1610846222   0.4355318161
H   -4.0480456361  -1.6293747191  -0.7216700586
H   -3.7534564634  -3.3712516959  -0.7699093299
H   -2.5404711123  -2.2496503343  -1.3964931290
H    0.3775109732   3.3945777072  -1.3612899365
H    2.6991117726   0.1557914831  -5.3010750948
H    1.9560408812   4.5906366569  -4.9315603430
H    0.3402552836   4.0087788096  -5.3892394254
H    1.5713394820   4.2857590870  -6.6367003221
H    2.9098263528  -2.9433057222  -2.0517212414
H    1.4460745453  -2.0666994012  -1.5835743449
H    3.0530771119  -1.4683826241  -1.0833540966
H   -2.6935694844  -1.8997988930   6.2714825423
*