! 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   -0.3513145065   1.5911752535   0.6131559916
O   -0.2381406208   2.7451479574  -0.2551239350
O   -0.0322766311   1.7242465011   2.0228485521
O   -2.9355494213   3.8955376368   0.6402704471
O   -0.1914138896   0.2493146504  -2.0084795662
O   -1.6329726768  -3.1180612903   1.8353524641
O    5.4067310433  -3.5387142815  -1.3006998598
O    4.0544833905  -1.0962859259   2.4084610294
N    0.6607337628   0.3816287181   0.0922647216
N   -2.9300668833   3.5432047644  -1.5968585254
N   -3.6525326521  -2.3353858861   1.0897956445
N    1.6579220885  -0.9527673421  -1.5254629164
N    3.5253335547  -2.2455625101  -1.4196104080
N    2.8424069948  -1.0117971035   0.4724485141
C   -1.9668188208   0.8882322089   0.4307145217
C   -3.0089350775   1.6590739237  -0.0615841118
C   -2.1296360175  -0.4289753000   0.8347991660
C   -3.3839289489  -1.0199889291   0.7253535072
C   -4.2566960760   1.0495439531  -0.1599595079
C   -2.9149089714   3.1364790696  -0.3225507525
C   -4.4423594777  -0.2630465192   0.2192250235
C   -2.5769100020   2.6800026808  -2.7057908213
C   -2.8450342033   4.9639321196  -1.8717732018
C    0.6538805931  -0.0744487401  -1.2009965877
C    2.7207682055  -1.4183560539  -0.7795428658
C   -2.8159612260  -3.2678821385   1.5956862324
C    4.5576776020  -2.7045312668  -0.7253365565
C    3.8846302938  -1.4775484381   1.1542648572
C    4.8019819956  -2.3502141222   0.5964068046
C    5.1870779033  -3.9282459549  -2.6548802782
C    3.1138917220  -0.1953026999   2.9897071504
H   -1.2916799565  -0.9939965702   1.2099192012
H   -5.1016144248   1.6102934449  -0.5362089947
H   -5.4250966235  -0.7072716473   0.1235702715
H   -4.6049851402  -2.6440499526   0.9560979983
H   -1.5656188089   2.8955354246  -3.0545035209
H   -3.2667539395   2.8392209874  -3.5337438454
H   -2.6205291426   1.6324855807  -2.4269919961
H   -3.2116670937   5.1490728130  -2.8795036017
H   -3.4575148519   5.5349122384  -1.1791853316
H   -1.8151115504   5.3230640243  -1.8090876204
H    1.6158082118  -1.2964357520  -2.4758580809
H   -3.3407938899  -4.2134655037   1.7768148031
H    5.6485493195  -2.7290788478   1.1493872729
H    5.2181112252  -3.0740300202  -3.3302658679
H    4.2384525579  -4.4503621407  -2.7749967842
H    6.0005123783  -4.6057418329  -2.8990158285
H    2.1150939729  -0.6302810326   3.0335687009
H    3.0843414091   0.7555615215   2.4573610900
H    3.4639540552  -0.0187874052   4.0027294173
H    1.4328921647   0.0761029206   0.7037571077
*