! 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    1.9061198282   0.6556230639   1.3549630350
O    2.2025288236   0.7446293350   2.7677631751
O    1.9472548272   1.8502893260   0.5311988790
O    1.2054555571   0.0489443477  -1.6939944355
O    3.0867906504   0.8631535116  -2.5844439907
O   -2.9319612912   2.3791795984  -0.6933068288
O    0.6445657999  -1.8925386369   2.2256835816
N    0.3589544167   0.0867633950   1.1512047948
N   -1.3546878863  -1.4705324683   1.2633876206
N   -3.4508646227  -1.3982760529   0.3929128250
N   -2.0598318131   0.4938357210   0.2406416062
N   -4.2427581728   0.5916310806  -0.6267487354
N   -5.5453609049  -1.2689581477  -0.5432611971
C    2.9822479342  -0.5657589416   0.6461844369
C    3.2226460552  -0.6101135633  -0.7282562165
C    3.6866845427  -1.3790029509   1.5209172775
C    4.1922802519  -1.4829029240  -1.2044469309
C    4.6297039635  -2.2649001114   1.0239365282
C    4.8836442981  -2.3141699473  -0.3361329266
C    2.5118276503   0.2088704323  -1.7549638230
C   -0.0600363175  -1.1319670672   1.6003756498
C   -2.3231320872  -0.7584456148   0.6022338126
C   -4.3879424571  -0.6887479986  -0.2510022183
C   -3.0762241186   1.1190788502  -0.3479183033
C   -1.7427964061   3.0909473865  -0.3169975104
C    0.4162048607   0.7428390840  -2.6616041700
C   -1.9237331906   4.5284985245  -0.7291850646
C   -5.9246623893  -2.6223681312  -0.2256725365
H    3.5167275574  -1.3231518285   2.5859509211
H   -0.3159614278   0.6635325006   0.6282215320
H    4.3996580394  -1.5242641576  -2.2654045811
H    5.1724009880  -2.9041164631   1.7064786940
H    5.6265588512  -2.9957053286  -0.7275313696
H   -1.5902663946   3.0137983403   0.7613128209
H   -0.8731003695   2.6565542710  -0.8155674122
H   -6.2233271352  -0.6865879153  -1.0093936545
H    0.5573268203   1.8214823831  -2.5967453968
H    0.6527345379   0.4115287433  -3.6726502630
H   -0.6165668198   0.4904055438  -2.4409979896
H   -2.7725248601   4.9875880007  -0.2221112658
H   -1.0294838732   5.0888906229  -0.4567441630
H   -2.0633922988   4.6262093688  -1.8058961453
H   -6.6985484637  -2.6439644706   0.5428306403
H   -5.0659827501  -3.1795456258   0.1343686252
H   -6.3102868139  -3.1187865992  -1.1152739469
H   -1.6305332501  -2.4003164172   1.5524745720
*