! 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   -1.7120647298  -1.7558108276  -0.0271324615
S   -3.5987114809   2.0840833562   0.0500963192
O   -2.3013373128  -2.7365943978   0.8569449543
O   -1.5286003074  -2.0772457480  -1.4242430247
O   -1.3249956374   2.6648729548  -1.4936293613
O   -0.8600857480  -0.7581838988   2.6140671813
O   -0.3737371852   0.6411795982  -1.5862910314
O    3.4278061690  -0.9722116662  -1.9966758715
N   -0.1971113641  -1.3521801825   0.5253675576
N    1.2702564000  -0.3236934748   2.0089555784
N    3.3748067612   0.4812806081   1.6796441127
N    2.2956670985  -0.6976065527  -0.0429301869
N    4.4542860392   0.1636576496  -0.3848381396
C   -2.6618765462  -0.2756451735   0.1624932030
C   -2.3898758285   0.9543831378  -0.3883445063
C   -3.8463301224  -0.2968594845   0.9319459800
C   -4.4560312912   0.9212093596   0.9459905623
C    0.0032604902  -0.8197716499   1.7695893551
C   -1.2530304731   1.3757466641  -1.2183088419
C    2.3470216180  -0.1814501103   1.1769223621
C    4.4072561058   0.6303180137   0.8543270463
C    3.3764672414  -0.4964650270  -0.7784237050
C    5.5989490839   1.3531027113   1.3719271455
C   -0.2690154942   3.2272434469  -2.2768188356
C    2.3246216314  -1.7302566229  -2.4958361431
H   -4.2284076439  -1.1632338092   1.4487444622
H    0.5656902739  -1.2844727886  -0.1596389821
H   -5.3722636041   1.1850085837   1.4522981417
H    6.2295555047   0.6575222221   1.9307375101
H    6.1942518583   1.7632871624   0.5597193411
H    5.3088871773   2.1486107353   2.0554913514
H   -0.2200087091   2.7675873835  -3.2637372243
H   -0.5059620858   4.2818025286  -2.3807891079
H    0.6931602229   3.1199403018  -1.7759241120
H    2.1424642995  -2.6167171689  -1.8881729950
H    2.6125170129  -2.0401335164  -3.4964228786
H    1.4194470439  -1.1268593387  -2.5566540399
H    1.3886825024   0.0793199244   2.9301326731
*