! 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   -2.0748316669  -1.3336125644  -0.0324460151
O   -2.0808496108   1.4566372466  -1.0008039655
O   -2.4415511524  -2.5213580829   0.7121864248
O   -2.0106066675  -1.4006844024  -1.4784645615
O    0.3457534577   2.9505781263  -2.2287388384
O   -0.9280543652  -0.6214557300   2.6228895998
O    3.0302262520  -1.6047863543  -2.1546265568
O    5.6748040074  -0.1967552603   1.1142749819
N   -0.5289101267  -0.8682364430   0.4018701394
N    1.2031001570  -0.4515870142   1.8984016495
N    3.4495606314  -0.3211788687   1.5639716572
N    2.0455835297  -0.9967482829  -0.1956162428
N    4.3699293192  -0.8981941972  -0.5321170373
C   -3.1102477860  -0.0153145346   0.5045577883
C   -3.0244749044   1.2578442997  -0.0804002839
C   -4.0503786198  -0.2922293998   1.4888082282
C   -3.9209049402   2.2372066803   0.3462797017
C   -2.0462897503   2.7068169137  -1.6854402197
C   -4.9326053308   0.6893228951   1.9006295391
C   -4.8606402283   1.9474009376   1.3222891409
C   -0.9454269059   2.7040549612  -2.7219661208
C   -0.1518008575  -0.6637304948   1.6973607461
C    2.2624508722  -0.5988967327   1.0508840659
C    0.9399391037   1.8762083941  -1.5438537901
C    3.1408004208  -1.1557120038  -0.9293284655
C    4.4578847282  -0.4740480567   0.7199920633
C    1.7500982981  -2.0104129276  -2.6399115199
C    5.8817935500   0.2826024370   2.4429548007
H   -4.0963597085  -1.2758318853   1.9334900541
H   -3.8976164441   3.2327028101  -0.0730968832
H    0.2059626246  -0.9682383595  -0.3063553626
H   -1.8907966485   3.5301266098  -0.9808424583
H   -2.9999850557   2.8705272243  -2.1976378810
H   -5.6653709366   0.4723926789   2.6649166753
H   -5.5448370631   2.7257239131   1.6337514630
H   -0.9851025141   1.7721812582  -3.3032485187
H   -1.1666067503   3.5205362244  -3.4128974013
H    1.4454011712  -0.1983685093   2.8482886035
H    0.8469724173   0.9415435125  -2.1079499731
H    2.0008943911   2.1032787554  -1.4336857393
H    0.5190818227   1.7235295336  -0.5460878490
H    1.9301996771  -2.4211039418  -3.6292553926
H    1.0664300150  -1.1663324108  -2.7328078083
H    1.3056436792  -2.7793383170  -2.0084602640
H    5.5716007332  -0.4509394742   3.1864233713
H    5.3546100493   1.2201813571   2.6164399108
H    6.9517762905   0.4504829207   2.5278769648
*