! 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   -1.8602552709  -1.1896734811  -1.0722848701
O   -0.4158761266  -1.0812551338  -0.2890138163
O   -1.8749640324  -2.5828761942  -1.4367746489
O   -1.9201562618  -0.1578369519  -2.0738828328
N    1.9413681974   2.1896821045  -0.2708072311
N   -0.1942526905   1.1898798355  -0.0831070963
N   -3.0085022640  -0.9437496516   0.0461402858
N    0.0851393031   3.4703402657   0.0732951593
C    2.3053377474  -1.5518654320  -0.7232186318
C    2.3807153215  -2.4129663972   0.5419042722
C    1.7331277731  -0.1798797847  -0.5038298151
C    3.2869714855  -1.8554465094   1.6305398276
C    2.4896510044   0.9999260593  -0.4667920057
C    0.3759704021   0.0327837846  -0.3025507441
C    3.2829217522  -2.7187312130   2.8833155262
C    0.6186035605   2.2487025573  -0.0927799990
C    3.9711712498   0.9834368385  -0.6753279477
C   -1.3028932526   3.7381201602   0.3632612625
C   -3.3725201027   0.4202763171   0.4071877109
C   -3.0861868468  -1.9074532252   1.1390735229
C   -1.6388619843   3.6741154892   1.8447310834
H    3.3041813936  -1.4670029506  -1.1552923821
H    1.7083497720  -2.0805100107  -1.4706553147
H    2.7359484070  -3.4074707813   0.2547272518
H    1.3755259975  -2.5592201432   0.9470349103
H    4.3092550158  -1.7731369933   1.2481614339
H    2.9740339248  -0.8401705141   1.8925050985
H    2.2821230826  -2.7835499897   3.3155815421
H    3.6122919653  -3.7372272956   2.6671660918
H    3.9453479458  -2.3163902310   3.6512650725
H    4.2277984471   0.5960879916  -1.6629529170
H    4.4744573620   0.3502199677   0.0560801035
H    4.3739287851   1.9902737029  -0.5910614185
H    0.7423569977   4.2303346807   0.1363268680
H   -1.5295128897   4.7315977205  -0.0251075489
H   -1.9207541538   3.0365111162  -0.1960919391
H   -4.3727228298   0.3830417811   0.8355053309
H   -3.4113094278   1.0582300405  -0.4699503108
H   -2.6906138398   0.8538047371   1.1397856556
H   -2.9426559710  -2.9229355178   0.7809812206
H   -2.3604007201  -1.6981172291   1.9284162103
H   -4.0862408570  -1.8477681320   1.5641868066
H   -1.4237625022   2.6889260020   2.2602221109
H   -2.6979555814   3.8820309015   2.0047490817
H   -1.0660915743   4.4107353517   2.4104938575
*