! 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   -2.0906833844   1.8065463890   0.1956205787
O   -1.8696385033   2.0881660268   1.5943167522
O   -2.7879630049   2.7656636849  -0.6270818322
O   -1.3138227136   0.9980847228  -2.5170875664
O    4.9448006771  -1.3166736419  -1.4259144875
O    3.0233615419   1.1126740214   2.0281420878
N   -4.0941933756   0.0611974812  -0.5448970444
N   -0.5874034138   1.5054347580  -0.4246437806
N   -4.4316337648  -1.2155106411  -0.5531121066
N   -0.6824829273  -2.6214492747   0.9278931543
N   -0.3576523492  -0.6052341260   1.7400744070
N    0.4319843448  -2.5215881780   1.5987558110
N    0.8457722755   0.5830648534  -2.0021636527
N    0.6475670244  -1.3380969482   2.0898836918
N    2.9016117088  -0.3459990136  -1.7230699230
N    1.9247319048   0.8844420236   0.0357845043
C   -2.8846341582   0.2442258597   0.0260529501
C   -2.4185186194  -1.0047049386   0.4103243618
C   -3.4395830338  -1.8738841531   0.0083406171
C   -1.1698477502  -1.3980936479   1.0260101948
C   -5.0080164124   1.0217017952  -1.1361826866
C   -0.4163012291   1.0375843186  -1.7058022630
C    1.9375570610   0.3745056031  -1.1830758970
C    1.3378591280  -3.6289786121   1.7999987400
C    3.9482778416  -0.5947367554  -0.9484610335
C    2.9793209854   0.6254706721   0.8049648531
C    4.0485839431  -0.1345497453   0.3591364547
C    4.8553824309  -1.8152052923  -2.7578972798
C    1.9776701692   1.9702827472   2.4809771012
H   -3.4817024377  -2.9458220104   0.1206691944
H    0.2132991041   1.4440303091   0.2224631526
H   -4.5806424822   1.4613032691  -2.0332355489
H   -5.2664815602   1.8033152582  -0.4279714741
H   -5.9058136134   0.4733708480  -1.4001124770
H    0.9051453669  -4.3371139099   2.5033487210
H    2.2701847570  -3.2401194371   2.1969642301
H    1.5190552721  -4.1210295551   0.8487734732
H    4.9057525481  -0.3439082133   0.9823833498
H    5.7666089277  -2.3853470496  -2.9189284647
H    4.8042658273  -1.0077595424  -3.4886064371
H    3.9941262008  -2.4709014349  -2.8869531256
H    1.0145443403   1.4610671549   2.5123137395
H    1.9016299793   2.8677398492   1.8655286503
H    2.2552360806   2.2597197893   3.4911852572
H    0.9407265318   0.2066122431  -2.9366463973
*