! 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   -2.2172219553  -1.5526543463  -0.2795996556
O   -1.0355738402   0.9097601500   0.7278120115
O   -1.9287653306  -1.9483196006   1.0850035161
O   -3.0142586036  -2.4202110008  -1.1203570078
O   -0.0377585974   1.0481922259   3.4139305814
O   -1.3762063064  -0.6755604946  -3.0138784433
O    2.9239855451  -1.1725027307   1.5414090084
O    5.1536239943   0.5258731009  -1.9695941720
N   -0.7047278548  -1.3682825030  -0.9550808007
N    0.8119929508  -0.4980283180  -2.4827103073
N    3.0168854641   0.0082278384  -2.2365946229
N    1.8151762611  -0.8757072111  -0.4202676428
N    4.0819687274  -0.3272362229  -0.1554469228
C   -2.9419887982   0.0554751888  -0.3027830996
C   -2.2730925649   1.1403006443   0.2853517343
C   -4.2127902076   0.1965722913  -0.8421087128
C   -2.9271368961   2.3691133504   0.3309064125
C   -0.2324737569   1.9652197332   1.2406457952
C   -4.8496002825   1.4240004398  -0.7914893475
C   -4.2014394715   2.4977525526  -0.2003848267
C   -0.4459691992   2.1931962183   2.7156136290
C   -0.4998042621  -0.8430108752  -2.1980553270
C    1.9173047677  -0.4591560840  -1.6796584114
C   -0.2146814216   1.1630404171   4.8025449103
C    2.9260624169  -0.7881957364   0.2916434302
C    4.0637125479   0.0514041490  -1.4201857868
C    1.7257344759  -1.7194742312   2.1003966343
C    6.3359580551   0.6320552734  -1.1764231887
H   -4.7052395851  -0.6495232758  -1.3005917104
H   -2.4624940660   3.2363829371   0.7781517077
H    0.0930339688  -1.3645917674  -0.3065766874
H   -0.3880272627   2.8926868243   0.6850128757
H    0.7980142410   1.6575997927   1.0603116873
H   -5.8406953413   1.5375419537  -1.2074047804
H   -4.6900050647   3.4618973349  -0.1494801772
H    0.1462449376   3.0739639336   3.0037549726
H   -1.4964888942   2.4368420774   2.9306376084
H    0.9568395318  -0.1503514176  -3.4224550516
H   -1.2691544605   1.2878951306   5.0771517402
H    0.1513623690   0.2456396363   5.2633422617
H    0.3462378113   2.0060563963   5.2243828903
H    1.4409955230  -2.6413009159   1.5935609454
H    0.9035287195  -1.0060234058   2.0750343170
H    1.9662002352  -1.9436092207   3.1358133203
H    7.0918754040   1.0498570432  -1.8354436298
H    6.6666495513  -0.3422110660  -0.8181047333
H    6.1886269303   1.2987959919  -0.3273570689
*