! 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    1.7007104471  -0.3798271746   1.6348224895
O    1.7538756614   0.9891531700   2.0941390251
O    1.8810569805  -1.4482067033   2.5912015091
O    1.4058256641   1.7892437544  -0.6325749752
O    2.8411236115   1.9193016815  -2.3449220999
O    0.6434848820  -2.6043627808   0.0656591709
O   -3.1053294054   2.2628273284   1.3392182186
O   -5.6838743972  -0.5453872963  -1.3070068299
N    3.7584018407  -1.6103637793   0.2868513447
N    0.2346664776  -0.5321325374   0.8872519190
N    4.5493060634  -1.5111368331  -0.7717908185
N   -1.3917524126  -1.6947314321  -0.2928689804
N   -2.2208158411   0.3146570638   0.5313746545
N   -3.5305722558  -1.1242189440  -0.8048219910
C    2.8592020764  -0.6070417830   0.3241561032
C    3.0935390060   0.1917228414  -0.7893823395
C    4.1659842558  -0.4379172228  -1.4273690386
C    3.9501683293  -2.7488984067   1.1711935267
C    2.4412838927   1.3854263440  -1.3349780711
C   -0.1216100938  -1.6744981517   0.2210957007
C    0.6524366099   2.9229377097  -1.1000483479
C   -2.4210465554  -0.7832633114  -0.1783063414
C   -0.4173619573   2.5057195441  -2.0796434913
C   -3.2456848643   1.1580966547   0.6265227739
C   -4.5398171044  -0.2696541363  -0.7068885399
C   -4.4602197354   0.9191376130   0.0095475814
C   -1.8823790100   2.4878026011   2.0345853490
C   -5.8088278825  -1.7634697392  -2.0391546430
H    4.6607350169  -0.1443112667  -2.3387553105
H   -0.4640341786   0.2192623382   0.9769729060
H    4.7266744162  -3.3577865338   0.7226303130
H    3.0408458370  -3.3349382476   1.2488195747
H    4.2765250597  -2.4306297860   2.1562410297
H    1.3191991221   3.6701782780  -1.5291237009
H    0.2159659782   3.3538226099  -0.2014915894
H   -1.0857728900   1.7594932667  -1.6492415495
H   -1.0176303161   3.3769353168  -2.3414083736
H    0.0035676175   2.1021013879  -2.9997859748
H   -5.2917403113   1.6037612855   0.0874652010
H   -1.6625515136   1.6876849124   2.7411748392
H   -1.0451740283   2.6123805801   1.3475188615
H   -2.0195461395   3.4159896411   2.5814151489
H   -6.8235420240  -1.7677365958  -2.4267224993
H   -5.1075104373  -1.8067441252  -2.8715207351
H   -5.6660022926  -2.6337364718  -1.3997609895
H   -1.6136728456  -2.5307411462  -0.8178420595
*