! 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    1.7608067870  -1.1598369505   1.4436436078
O    1.7500488113  -0.1537298549   2.4788604916
O    2.1647073935  -2.5084315392   1.7633229979
O    2.2475528990   2.8711079198  -0.9052308049
O    0.8668739355   1.7423585064   0.4510776532
O    0.6908542297  -2.6312688982  -0.8470795909
O   -3.0131645323   1.4882124908   2.1138230283
O   -5.5064931359   0.0399671784  -1.5227901382
N    3.7144127367  -1.3107235285  -0.5023505429
N    0.2293979269  -1.1633504523   0.8209496455
N    4.3278135871  -0.6078244319  -1.4427505991
N   -1.3597976149  -1.6905606248  -0.7865585800
N   -2.1635063652  -0.0869657704   0.6931485096
N   -3.4340370815  -0.8375386551  -1.1465296656
C    2.7502584895  -0.5895031679   0.0978205678
C    2.7457866430   0.6644327779  -0.4989338820
C    3.7632280777   0.5804732947  -1.4560655894
C    4.1451201542  -2.6808617884  -0.2849056232
C    1.8469872641   1.7943286415  -0.2497199486
C   -0.0910940150  -1.8829160184  -0.3008510562
C    1.4459085765   4.0623377454  -0.8177618863
C   -2.3580251284  -0.8284407129  -0.3830416876
C    0.2376907826   4.0084583032  -1.7232953959
C   -3.1490990638   0.7360274894   1.0391626871
C   -4.4055075017  -0.0068547922  -0.7960119846
C   -4.3241542107   0.8293218846   0.3115347629
C   -1.8219739467   1.3813626181   2.8914301739
C   -5.6185522241  -0.8136875551  -2.6581904810
H    4.0927756843   1.3341948695  -2.1534495336
H   -0.4478208947  -0.4622197091   1.1547849241
H    3.3120738830  -3.3677931956  -0.3911789209
H    4.6004737495  -2.7969595180   0.6946365882
H    4.8853059771  -2.8952159831  -1.0482157402
H    2.1190702900   4.8612052329  -1.1243950471
H    1.1604231661   4.2455396696   0.2193658543
H    0.5243456065   3.8201383436  -2.7585989697
H   -0.4796252157   3.2481651052  -1.4151746143
H   -0.2690910238   4.9740680255  -1.6907555262
H   -5.1243950449   1.4990155373   0.5912637437
H   -1.6667157142   0.3655551657   3.2572171789
H   -0.9477130379   1.7141576826   2.3324923220
H   -1.9686810127   2.0417371685   3.7423211401
H   -5.5872710423  -1.8663809210  -2.3761900010
H   -6.5872773191  -0.5905540962  -3.0976805236
H   -4.8377559773  -0.6155852202  -3.3926555092
H   -1.5719628319  -2.2289783399  -1.6164477118
*