! 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    2.6910826275   0.6142252866  -1.2342717387
O    2.7925045928   0.5763782478   0.3812302910
O    0.7957687533  -0.8418357046   1.4410078892
O    2.4650993850   1.9712244873  -1.6593599313
O    3.8298807495  -0.1395786798  -1.6653921282
O   -2.3205256081   2.1585721828  -0.6756619551
O   -4.4991579492  -1.8313806164   0.2588986465
O    1.9770071276  -2.3394301523  -1.3912549810
N    1.2808901740  -0.1633668107  -1.5606829771
N   -0.2349290235  -1.8994847695  -1.3376921163
N   -1.2769302843   0.1617367773  -1.0600466489
N   -2.3740823415  -1.8666209989  -0.5682150952
C    1.8029741432   1.2405526700   1.0982327938
C    0.7639872519   0.4815373297   1.6480381477
C    1.8836364379   2.6068045426   1.2883650254
C   -0.2234060983   1.1493395590   2.3691497642
C    0.8992329416   3.2568216576   2.0188377247
C   -0.1544142606   2.5246321883   2.5423336274
C   -0.0167276662  -1.6772767310   2.2658556006
C    1.0881682919  -1.5261536161  -1.4130778877
C   -1.3425805178  -1.1564000653  -0.9820815982
C    0.3802577853  -3.1123982874   2.0354909608
C   -2.3436451734   0.8411640473  -0.6460236793
C   -3.4378066827  -1.1793930631  -0.1750929740
C   -3.4849574365   0.2101082594  -0.1797472648
C   -1.1477145577   2.8231796244  -1.1374714040
C   -4.4484085651  -3.2538883033   0.3343238785
H    2.7179926117   3.1592865476   0.8775150920
H   -1.0540071967   0.6063937649   2.7991072053
H    0.9569346740   4.3258351476   2.1694250213
H   -0.9349291998   3.0216879449   3.1029339045
H   -1.0762108172  -1.5307066720   2.0339174971
H    0.1309982343  -1.4089156410   3.3165662177
H    0.4222355236   0.4136632537  -1.5332296812
H   -0.3727754295  -2.9006534585  -1.2939432564
H    1.4341712174  -3.2763697748   2.2593976854
H   -0.2056394254  -3.7501657032   2.6977033709
H    0.1882350215  -3.4380699840   1.0142051690
H   -4.3496764419   0.7612865516   0.1597593694
H   -0.2835405178   2.6023942068  -0.5111923221
H   -0.9269731097   2.5762918132  -2.1766580440
H   -1.3648451434   3.8855640428  -1.0660397709
H   -3.6558306722  -3.5932681334   1.0017916188
H   -5.4102765971  -3.5600235183   0.7369559571
H   -4.3089825006  -3.7071917606  -0.6470319910
*