! 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    0.4809868948  -0.6463608771  -1.2276817994
O    0.3589864948   0.7378737139  -1.6540711279
O    0.0429485023  -1.7054237086  -2.1131386732
O    3.1181230874   1.7617965497  -0.7802143482
O    2.8906427609   2.5841883277  -2.8379279507
O   -0.1057633141  -2.9130772529   0.6343960865
O   -2.9463360891   2.6336178453   1.4311761091
O   -5.1583324030  -0.2690711766   4.3001336835
N   -0.3764695345  -0.6971910760   0.2011559123
N   -1.6424074969  -1.7693029666   1.8248969684
N   -2.2675176294   0.4609286909   1.6162666666
N   -3.3913055400  -1.0192009597   3.0673187513
C    2.1754957501  -0.9709443707  -0.7386657901
C    3.0427759480  -0.9057154388  -1.9616916407
C    3.4341348595   0.2883503631  -2.5857108282
C    3.3919271633  -2.1153855859  -2.5547999241
C    4.1679654665   0.2343652403  -3.7688891106
C    4.1423892259  -2.1592274090  -3.7183553710
C    4.5335690794  -0.9781264933  -4.3280928452
C    3.0998408157   1.6566781617  -2.0964791062
C   -0.6688582553  -1.8636645217   0.8582535139
C   -2.4642592966  -0.7200650933   2.1773662739
C   -3.0952301157   1.4389560530   1.9716278894
C   -4.2058724112  -0.0340307151   3.4172139882
C   -4.1120764013   1.2501057825   2.8921251856
C    2.7513036770   3.0205131157  -0.2167753760
C   -1.9176798351   2.8327643866   0.4651836528
C   -5.2804788641  -1.5786120392   4.8486775778
H    2.1868581606  -1.9711301472  -0.3063884047
H    2.4318943946  -0.2575241456   0.0399207465
H    3.0738963061  -3.0408708005  -2.0919053399
H   -0.9094626755   0.1422834890   0.4699035332
H    4.4659308467   1.1541488643  -4.2540614338
H    4.4114503692  -3.1144034104  -4.1492712975
H    5.1166971152  -0.9972990344  -5.2390425601
H   -1.8307956859  -2.6375112633   2.3088061601
H   -4.7857317379   2.0439282142   3.1802808138
H    2.7783056837   2.8833408095   0.8606765886
H    3.4566043857   3.8026471114  -0.4970599627
H    1.7461835153   3.3160267477  -0.5180935762
H   -2.0551700059   2.1966589073  -0.4100185661
H   -1.9995502943   3.8722299803   0.1587469376
H   -0.9275284569   2.6691518652   0.8927286290
H   -5.4999258933  -2.3197942176   4.0798481350
H   -4.3814022695  -1.8764303938   5.3883372540
H   -6.1141770305  -1.5281049799   5.5443090420
*