! 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   -1.9779101933  -1.1456031862  -0.8220441293
O   -0.3388847271  -0.9932984378  -0.8517147206
O   -2.0855084003  -2.5411934055  -1.1725292311
O   -2.5824399724  -0.1499653145  -1.6690164944
N    1.7029281349   2.3144385642   0.2307610890
N   -0.3368864397   1.2247240189  -0.2642530946
N   -2.4555499228  -0.9486813465   0.7114061098
N   -0.2791367499   3.4361534850   0.3852610156
C    2.4413962714  -1.2954809769  -0.6070433090
C    2.4864607437  -2.1508393899   0.6604242511
C    1.7227201658   0.0046021896  -0.3967089008
C    3.2390030934  -3.4593300295   0.4631510621
C    2.3614810760   1.1881625722  -0.0114473879
C    0.3438946572   0.1330877938  -0.4904821770
C    3.2970395472  -4.2970140534   1.7309023867
C    0.3728330105   2.2948467811   0.1015865618
C    3.8473503371   1.2326463858   0.1454464290
C   -1.6668989553   3.7093651022   0.0838307680
C   -2.9618392844   0.3311046627   1.1936122029
C   -1.7787387395  -1.7536115970   1.7241070499
C   -1.8310255962   4.6996919274  -1.0552661250
H    3.4617089095  -1.0994937844  -0.9437192560
H    1.9716295900  -1.8649245093  -1.4118327632
H    1.4653359411  -2.3641815758   0.9928019865
H    2.9547828319  -1.5784129010   1.4677530582
H    2.7627672381  -4.0344994436  -0.3364457189
H    4.2552139139  -3.2436970706   0.1195749738
H    2.2960563357  -4.5540610388   2.0825281331
H    3.8380682888  -5.2303061324   1.5703968333
H    3.8000434621  -3.7600475385   2.5372910005
H    4.2006242190   0.4644733107   0.8345563880
H    4.1649325163   2.2020006240   0.5213134482
H    4.3467882504   1.0580023256  -0.8091746415
H    0.3104691585   4.2298371729   0.5803313010
H   -2.1542125428   2.7709322643  -0.1641745091
H   -2.1576558130   4.0928190797   0.9805480933
H   -3.7235482339   0.1165480559   1.9413243967
H   -3.4297993680   0.8949046496   0.3948241751
H   -2.1793514878   0.9341637550   1.6510599417
H   -2.4643581535  -1.8883139460   2.5579051620
H   -1.5233736305  -2.7406190528   1.3489341243
H   -0.8776590570  -1.2611164541   2.0959905114
H   -2.8886145169   4.8993197259  -1.2301022692
H   -1.4028687781   4.3128048412  -1.9805714252
H   -1.3483238930   5.6516147985  -0.8287421914
*