! 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    1.4762532596   1.0273362601   1.9587392222
O    1.8166281128   2.4261920644   2.0595226173
O    1.2266861234   0.2604219057   3.1590333788
O    4.2910051986   0.9425329109  -1.0941094708
O    0.7946342444   1.7635145720  -0.8442543570
O   -5.6931981688  -0.2224910414  -1.2213454740
O   -3.5504712841  -0.8589300920   2.8459547644
N    2.6632210686   0.3420061156   1.0604525809
N    3.0699637741   0.5657097785  -2.9462631815
N    0.0828132798   0.7959551404   1.0848821426
N   -1.3324472281   1.0077776881  -0.7363467867
N   -3.5079872632   0.3907730293  -0.9829883627
N   -2.4244661150   0.0576313584   1.0835054966
C    2.4856064206  -0.8550377897   0.3429352001
C    2.8360730891  -0.9093167486  -1.0145714410
C    3.4371479099   0.2816687618  -1.6884449574
C    1.9737587057  -1.9857893964   0.9707460737
C    2.7265215861  -2.1220147285  -1.6893048354
C    1.8325540918  -3.1700075143   0.2663397463
C    2.2246571690  -3.2489579227  -1.0611240155
C    3.7705596927   1.6277862396  -3.6405597265
C    1.8268097842   0.1478418101  -3.5633420005
C   -0.0853756465   1.2354980595  -0.1996659954
C   -2.4662244727   0.4580915071  -0.1761162442
C   -4.6152342742  -0.1236780779  -0.4665491736
C   -3.5425608772  -0.4520454563   1.5909784202
C   -4.7037023324  -0.5713918261   0.8469352458
C   -5.6285795539   0.2124333496  -2.5766107047
C   -2.3596220306  -0.7412669106   3.6202310325
H    3.2726741028   1.0226642294   0.6106100385
H    1.7097111132  -1.9571390433   2.0185071012
H    3.0425587396  -2.1884761494  -2.7225075505
H    1.4363493575  -4.0415374866   0.7702618389
H    2.1448777241  -4.1810073640  -1.6038553842
H   -0.7352538906   0.3825667502   1.5560214985
H    3.6258852400   1.4998929004  -4.7109998350
H    4.8370867121   1.5918788866  -3.4389098071
H    3.3940030232   2.6130316932  -3.3584857245
H    1.2036385508  -0.4169305826  -2.8786723333
H    1.2615511980   1.0301484098  -3.8676787576
H    2.0096508542  -0.4601573762  -4.4505416789
H   -5.6128106610  -0.9859021019   1.2574389133
H   -5.3993988521   1.2755708797  -2.6498314098
H   -6.6174191523   0.0308024336  -2.9895271951
H   -4.8923217837  -0.3538886604  -3.1470591749
H   -2.6123314367  -1.1198563709   4.6069639346
H   -2.0389195492   0.2967432520   3.7146542174
H   -1.5502077099  -1.3462497312   3.2096416096
H   -1.4379263857   1.3158039814  -1.6939875870
*