! 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 "WATER"
end
*xyz 0 1
S   -2.4580989797   0.7191383891  -0.9061091820
O    4.7363778946  -0.1014578856  -1.1392376772
O   -2.8002816220   0.4803348365  -2.2905597393
O   -3.0704625241   1.8244380469  -0.1943936207
O    1.2347091988   2.4892578234   0.2036719223
O   -0.1676039320  -0.8766308118  -1.8717811236
O   -1.4937038106   0.9938122421   2.1042584256
O   -3.5226823416   0.8346826423   3.0323374180
N    3.2337936409   1.4142883274  -0.3019601718
N    1.4188373250   0.4968705780  -1.0075537008
N   -0.8173785570   1.0236514046  -0.8064303399
N    2.4384914164  -0.3240465484  -1.4316160477
C   -2.7266590235  -0.7753836718   0.0070502413
C    3.4936942216   0.2618024453  -0.9910153643
C   -2.8640644512  -0.7549022485   1.3971726111
C    1.8836180679   1.5891096812  -0.2990876580
C    0.1078110284   0.1353361454  -1.2791156032
C    5.0032906379  -1.3357388411  -1.8429254784
C   -2.9176402578  -1.9438414486  -0.7146620463
C    4.7598817147  -2.5584433794  -0.9858590257
C    4.2045700762   2.2953402419   0.3115742444
C   -3.2025392979  -1.9333282561   2.0468741257
C   -3.2247176173  -3.1177533935  -0.0439838999
C   -3.3679158615  -3.1114476837   1.3328346582
C   -2.6852397885   0.4554363139   2.2535701437
C    5.5788352239  -2.5794775647   0.2950297077
C   -1.2093719264   2.1854440328   2.8465051130
H   -0.5199094832   1.8317153833  -0.2567204277
H    6.0541227810  -1.2587490216  -2.1161292812
H    4.4138622804  -1.3625081472  -2.7608112717
H   -2.8410434546  -1.9502951977  -1.7915576821
H    3.6968161551  -2.6630610255  -0.7618332019
H    5.0237041455  -3.4166135124  -1.6091197698
H    4.7571847482   1.7737931543   1.0890043401
H    4.8945510182   2.6806944138  -0.4344271116
H    3.6764027807   3.1300475937   0.7612934736
H   -3.3247067536  -1.9362182420   3.1214605215
H   -3.3648109934  -4.0303910768  -0.6056612760
H   -3.6185719359  -4.0225846677   1.8577851764
H    5.3046040900  -1.7685785252   0.9707017256
H    5.4239835677  -3.5139411324   0.8340887671
H    6.6465962277  -2.4927938273   0.0865135910
H   -0.1983677411   2.4702291588   2.5744871065
H   -1.2565319446   2.0018993678   3.9187713317
H   -1.8974356268   2.9868370904   2.5806500782
*