! 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   -1.6868332901   1.9540513558   0.5143274226
O   -4.0843761020  -1.0830507223  -0.3226490364
O   -2.4673406257   2.0100608651   1.7263486553
O   -1.1833545745   3.1727035502  -0.0789927170
O   -1.3304657022  -0.8735265125   1.3679153116
O    3.7014909578   2.7450441029   0.3900293584
O    5.4311418950  -1.3077742654   1.8496752940
N   -2.6019497330   1.1155028504  -0.5591692911
N   -0.3080950806   1.0510096202   0.7235319364
N    0.9266034114  -0.7909049426   1.4013239045
N    2.3045456021   1.0057556465   0.8753879009
N    3.1748629147  -1.0535759479   1.6224888883
C   -3.0992716175  -3.1224653244  -0.9353106504
C   -4.3346022934  -3.9548697486  -0.6686359376
C   -3.3444898916  -3.7690681625   0.4104248495
C   -3.2510227460  -1.6567236033  -1.0095068958
C   -2.3614867734  -0.8885154577  -1.9199384930
C   -2.0558897568   0.4660104860  -1.6779638678
C   -1.8344075475  -1.4956338420  -3.0604605205
C   -1.2160287093   1.1519888666  -2.5488052531
C   -1.0105569361  -0.8064988478  -3.9315218693
C   -0.6934110686   0.5160419816  -3.6623868086
C   -0.3152532428  -0.2399593676   1.1805550332
C    2.1868140743  -0.2443597580   1.2903113127
C    3.5359708546   1.4995761027   0.7934978157
C    4.3978885524  -0.5505186770   1.5322042287
C    4.6549081226   0.7514378429   1.1165804991
C    2.5537486304   3.5230274404   0.0595616153
C    5.1987280228  -2.6457240683   2.2809970238
H   -2.3291825645  -3.5781866591  -1.5403297077
H   -5.2764921761  -3.4258973750  -0.5991425793
H   -4.3846991538  -4.9099316295  -1.1744128695
H   -2.6902984480  -4.5924776812   0.6642996615
H   -3.5921926038  -3.1112542083   1.2328624443
H   -2.0856809244  -2.5226860094  -3.2869797935
H   -0.9886509049   2.1948548495  -2.3797223263
H   -3.3570404883   0.5890878968  -0.1149882663
H   -0.6227496219  -1.2976067200  -4.8133796554
H   -0.0490306868   1.0692337101  -4.3327039353
H    0.9045440420  -1.7497836179   1.7232159507
H    5.6562597537   1.1512581665   1.0508142681
H    1.8874350541   3.6445522972   0.9144540421
H    2.0064712049   3.0969142920  -0.7824148175
H    2.9336746847   4.4994630176  -0.2292006549
H    6.1816711171  -3.0623641683   2.4850424706
H    4.7110683072  -3.2403430640   1.5082696945
H    4.5997842571  -2.6786636079   3.1912990543
H    0.6070376477   1.5088423299   0.6054019209
*