! 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   -1.7440348122   0.5285734181   1.2478548002
O   -1.7551205714   0.4299092922  -2.5177986979
N   -1.8005930160  -0.1576269869  -0.3027445529
C    2.1824997867  -2.0510103399  -0.4590317997
C    0.7987055671  -1.5878764036  -0.9088485908
C    2.5720841068  -1.6437470048   0.9643400446
C   -0.3440781509  -2.1546832248  -0.0769758922
C    2.3896886267  -0.1630350722   1.2910257398
C   -1.7109618748  -1.5990188550  -0.4578397133
C    3.1547126528   0.7941920586   0.3847767017
C    2.9047973074   2.2518748155   0.7439369223
C   -1.7549726721   0.7477858179  -1.3353391959
C   -1.7063386479   2.0904800058  -0.7719230344
C   -1.6885524048   2.1017871389   0.5691138090
H    2.9215652982  -1.6620456061  -1.1646652510
H    2.2454425320  -3.1408921395  -0.5397356570
H    0.6525348895  -1.8716882316  -1.9552697071
H    0.7654797645  -0.4946879694  -0.8907350082
H    3.6177135509  -1.9232170410   1.1278687559
H    1.9969961580  -2.2308323397   1.6864803507
H   -0.1700254117  -1.9781673522   0.9887367507
H   -0.3871679278  -3.2408755257  -0.1965215520
H    2.7033418058   0.0048162538   2.3266160176
H    1.3250155079   0.0941601186   1.2650120266
H   -2.4933205974  -2.0683860470   0.1414900594
H   -1.9406674841  -1.8119550958  -1.5014151556
H    4.2258947761   0.5769780719   0.4450648782
H    2.8723610170   0.6347422800  -0.6595978406
H    1.8457540247   2.5044043898   0.6491456080
H    3.2017101669   2.4673637444   1.7723979299
H    3.4609241778   2.9282829065   0.0930450049
H   -1.6790586292   2.9729583096  -1.3929418809
H   -1.6546099318   2.9605494747   1.2236281851
*