! 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    1.9096724972  -0.6202887159  -1.3768827022
O    2.3484674519  -1.7420050248  -2.1731264321
O    1.9771528501   0.7158932249  -1.9229933970
O    0.9051676403   1.5644311123   0.6873477511
O    2.3415458068   2.3368363575   2.2216491684
O    0.6703961105  -2.7343257558   0.2320234940
O   -2.9368604983   1.9093748200  -1.9693830410
O   -5.5850604152  -0.2678155589   1.1607197937
N    3.6969417422  -1.5895977536   0.4812489410
N    0.3274394029  -0.8266389464  -0.9411614235
N    4.2752804259  -1.3166524509   1.6401224559
N   -1.3759615186  -1.7816248370   0.3094984159
N   -2.1263573488   0.0979963369  -0.8378985443
N   -3.4783107958  -1.0289304509   0.7302420708
C    2.7849463461  -0.6528269863   0.1545132134
C    2.7862683682   0.2895103079   1.1750437534
C    3.7466382539  -0.1917709822   2.0703182949
C    4.1073653210  -2.7973102168  -0.2143396405
C    2.0056243872   1.5085815070   1.4101447798
C   -0.0752508293  -1.8469273591  -0.1217323365
C    0.0716233348   2.7304829066   0.7885819673
C   -2.3632796773  -0.8552802092   0.0479762585
C    0.5982827266   3.8782914629  -0.0395645365
C   -3.1174732474   0.9520723906  -1.0781453373
C   -4.4504246015  -0.1583405131   0.4971607935
C   -4.3348577730   0.8771360733  -0.4242727833
C   -1.7352774146   1.9302601655  -2.7334779497
C   -5.7171625695  -1.3033242257   2.1319719510
H    4.0526269898   0.2386478897   3.0108675787
H   -0.3553620122  -0.0914902102  -1.1696718403
H    3.2536151138  -3.4384540257  -0.4095303412
H    4.7971533975  -3.3117135407   0.4464817121
H    4.6163118457  -2.5599135855  -1.1446334201
H   -0.0542141380   3.0154101987   1.8342633787
H   -0.8992839929   2.4008713132   0.4227806330
H    1.5287757290   4.2819726605   0.3584455909
H    0.7691978164   3.5816025065  -1.0754330792
H   -0.1397868918   4.6819517720  -0.0392804168
H   -5.1379098896   1.5733226346  -0.6169762854
H   -0.8550319579   2.1060051983  -2.1128091059
H   -1.6011787380   1.0094197051  -3.3020838972
H   -1.8395023177   2.7622420967  -3.4245738118
H   -5.6299349945  -2.2922957650   1.6821588091
H   -4.9794598775  -1.2042282984   2.9284266234
H   -6.7133870815  -1.1862651562   2.5501792222
H   -1.6378283549  -2.5131113044   0.9580108767
*