! 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   -3.5026713474  -0.5810012705   0.0375365702
O   -0.9149425009   1.9412062567  -1.0152628951
N   -1.9958046469  -0.0038620839  -0.4801764929
C    2.1863051380  -1.3540809586   0.1331747978
C    1.0386072063  -1.7692656334   1.0535613251
C    2.6288657742   0.0945279327   0.3045359142
C   -0.2077885146  -0.8929575108   0.9821563994
C    3.8381048715   0.4776498077  -0.5465805457
C   -0.8195701006  -0.8531003320  -0.4099562373
C    5.1193143718  -0.3024923420  -0.2587405026
C    5.5991740827  -0.1892071720   1.1812207121
C   -1.9455683120   1.3480022988  -0.7030803481
C   -3.2752690528   1.9026438777  -0.5101862035
C   -4.1737121644   0.9884526145  -0.1102469921
H    1.9162815453  -1.5269468604  -0.9140214728
H    3.0267712516  -2.0246622215   0.3311218498
H    1.3949840468  -1.7680780061   2.0873212852
H    0.7620483187  -2.8043481423   0.8316187766
H    2.8381591641   0.2887046541   1.3618366569
H    1.8050345216   0.7641298021   0.0385998151
H    0.0241171553   0.1259409254   1.3018855128
H   -0.9501192785  -1.2743676351   1.6885792766
H    4.0388694616   1.5444472005  -0.4062161825
H    3.5801712506   0.3573767857  -1.6036082290
H   -1.0947013844  -1.8554746403  -0.7430346299
H   -0.1149107243  -0.4669020652  -1.1455756238
H    4.9855467471  -1.3570211662  -0.5152331364
H    5.9031170165   0.0652889825  -0.9263057819
H    5.7406488667   0.8540632843   1.4715980523
H    4.8921877616  -0.6315588065   1.8849994027
H    6.5527801260  -0.7004311669   1.3199264374
H   -3.4928210476   2.9483528171  -0.6652784963
H   -5.2213278015   1.1395379759   0.1047723192
*