! 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   -1.9954055249   0.3190984521   1.7924707923
O    4.6345125227  -0.2961603111  -1.0136581278
O   -2.7055879107   1.5801867710   1.7108849749
O   -1.9505801081  -0.4099717680   3.0392399888
O    1.3249700903   2.5296540963   0.3437532153
O    0.3001096127  -1.4454393080   1.2299563732
O   -3.8716034853   1.7381957885  -1.5381173029
O   -1.6695440568   1.6356030630  -1.1726987848
N    3.1964659363   1.3998182047  -0.4455882103
N    1.6407414429   0.2142401057   0.4543921799
N   -0.4335049733   0.7018952119   1.3359227634
N    2.6122857810  -0.6783297197   0.0666530171
C   -2.6135759304  -0.7645121812   0.5314409453
C    3.5093159808   0.0699421273  -0.4652786537
C   -3.0268757173  -0.2610080861  -0.7032079862
C    1.9714718354   1.5204279505   0.1424607151
C    0.4774764334  -0.2715392222   1.0345605126
C    4.9118177465  -1.7091183747  -1.1021975291
C   -2.7913930459  -2.0988140035   0.8586874358
C    5.4503833648  -2.2810502260   0.1920050200
C    3.9866508245   2.4857207630  -0.9808393036
C   -3.6267347373  -1.1289348264  -1.6050703875
C   -3.3729660636  -2.9555126613  -0.0632569855
C   -3.7903334481  -2.4706576216  -1.2902293573
C   -2.7674645132   1.1443625811  -1.1383963831
C    5.7931695383  -3.7531652973   0.0134520075
C   -3.7491170581   3.0694304811  -2.0492973276
H   -0.2635106271   1.6680321490   1.0498963189
H    5.6531982906  -1.7852206276  -1.8962956495
H    4.0111386923  -2.2342968298  -1.4283093045
H   -2.4893111318  -2.4764249515   1.8242664148
H    6.3412821550  -1.7243854188   0.4918144561
H    4.7144185290  -2.1714325489   0.9907272760
H    4.0948873999   2.3876181948  -2.0587275504
H    3.4784822332   3.4208292725  -0.7645013094
H    4.9684377414   2.5080339422  -0.5140758830
H   -3.9556694566  -0.7638517899  -2.5684168977
H   -3.5052094195  -3.9987223519   0.1877481111
H   -4.2503901610  -3.1349356049  -2.0089525471
H    6.5426091950  -3.9017523129  -0.7660133691
H    6.1941966387  -4.1705500869   0.9366194409
H    4.9132945254  -4.3399488368  -0.2555383345
H   -4.7591776774   3.3895077869  -2.2870337093
H   -3.1396156809   3.0914035531  -2.9525493941
H   -3.3225241868   3.7414368006  -1.3051733877
*