! 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   -2.2420970290  -1.5904337888  -0.2741743599
O   -1.5812334247   0.6409532245   1.4589193429
O   -2.0135228542  -2.2189575800   1.0123942236
O   -2.8446662493  -2.3606318683  -1.3417933934
O    0.8299835082   2.2630452991   0.7381453429
O   -1.3405162734  -0.0438155343  -2.6578972713
O    2.9022641979  -1.6568298758   1.6834064490
O    5.2576598279   0.5217971638  -1.4642857907
N   -0.7223287701  -1.0970530604  -0.7425378717
N    0.8356241124   0.0136281739  -2.0592447813
N    3.0762658832   0.2820660602  -1.7642048270
N    1.8148057290  -0.8642649893  -0.1455987396
N    4.1268801553  -0.5963194128   0.1607466337
C   -3.1620477252  -0.1018644139  -0.0853630959
C   -2.7249685495   0.8820301985   0.8133527929
C   -4.3357552953   0.0486472718  -0.8099579995
C   -3.5052123721   2.0273029115   0.9618258036
C   -0.9894274128   1.6542484129   2.2646146364
C   -5.1055455589   1.1859896924  -0.6441048832
C   -4.6828726005   2.1642856275   0.2433309506
C   -0.2917046405   2.7237485132   1.4478118764
C   -0.4833217648  -0.3641309008  -1.8673520574
C    1.9432363571  -0.2016869715  -1.2921073707
C    1.9814458083   2.1258388424   1.5313732090
C    2.9344642462  -1.0296806065   0.5345481869
C    4.1320391582   0.0456607513  -0.9942572008
C    1.6529846491  -2.1637807182   2.1569068475
C    6.4540922661   0.3401342533  -0.7068980901
H   -4.6493208979  -0.7191520906  -1.5029622913
H   -3.2151350067   2.8203248237   1.6363112278
H    0.0541579954  -1.2311232930  -0.0835402361
H   -0.2849080515   1.1272316310   2.9086980906
H   -1.7274442180   2.1130907584   2.9279400708
H   -6.0217494411   1.3068916719  -1.2046180473
H   -5.2728186810   3.0613208725   0.3789570048
H   -0.9741799088   3.1546444243   0.7108140246
H   -0.0213568097   3.5360259236   2.1372774679
H    0.9974768531   0.5412647845  -2.9079593427
H    2.8342688437   1.9778596937   0.8692897883
H    2.1820437231   3.0285520723   2.1218026119
H    1.9346846765   1.2810058326   2.2285809543
H    0.9257509756  -1.3657236801   2.3123239994
H    1.8709018427  -2.6322918307   3.1123125577
H    1.2427594319  -2.9115717976   1.4782544835
H    6.6901840930  -0.7157360354  -0.5784331407
H    6.3849168550   0.8171659645   0.2703308418
H    7.2399183041   0.8172861730  -1.2857709225
*