! 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    0.0671993813   0.7975378190   1.2280841116
S    5.3554411592   2.7885847775   0.4668175640
O   -0.9536640090   1.8283105591   1.1794890879
O    0.9819025827   0.7537876919   2.3501074163
O   -1.4007381949   2.4712621418  -2.2191140824
O    4.6989893034   3.5018719261  -0.6215990913
O    6.7355214067   3.1186363906   0.8020923002
O   -1.7728356089   0.4136586279  -1.4259100416
O    1.0293153997  -1.9746171312   0.9693372977
O   -4.7507898221  -5.3378517223  -0.2238331316
O   -5.1416309023  -0.8222090665   0.7688864242
N    5.2465907595   1.1701409935   0.1377318426
N   -0.7857977765  -0.6251230920   1.1669325675
N   -1.0180337840  -2.8853672295   0.6978764575
N   -2.8751139888  -4.1146437831   0.2397095294
N   -3.0834391544  -1.8199418231   0.7497829024
C    1.0291034945   0.8840425999  -0.2626942854
C    3.2222079001   0.9344962330  -1.2442065861
C    4.7075646237   0.7322286560  -1.1401037918
C    2.3975925081   0.7209125712  -0.1459866792
C    0.4438982116   1.2611988643  -1.4726211001
C    2.6482780759   1.3221693925  -2.4447062871
C    1.2759309835   1.4828404788  -2.5601308709
C   -1.0306079118   1.3296493857  -1.6771796907
C    4.3869364400   2.9928235691   1.9365895366
C   -0.1764364872  -1.8296169036   0.9479920271
C   -2.3901989806  -2.9283863216   0.5576738636
C   -2.7878303432   2.6215084717  -2.5433816130
C   -4.1912796448  -4.1832593253   0.0963118273
C   -4.4012180555  -1.9038998385   0.5960917108
C   -5.0321212970  -3.0894076703   0.2632126193
C   -3.9229691998  -6.4825692574  -0.4141759212
C   -4.4995849225   0.4139631781   1.0754067882
H    5.2077621276   1.1908313519  -1.9951703811
H    4.9244733239  -0.3351024529  -1.1957891701
H    2.8343113818   0.4379890332   0.8012880565
H    3.2755525042   1.5105759979  -3.3063384235
H    0.8559555869   1.7782054148  -3.5118058481
H    6.0564401855   0.6525507926   0.4570258629
H   -1.8042808768  -0.5795892751   1.0119557538
H    3.3564670416   2.7033943762   1.7446485210
H    4.4239762911   4.0436786985   2.2201056376
H    4.8043426172   2.3825247663   2.7340277696
H   -3.1045728996   1.8806008271  -3.2761489743
H   -2.8871071358   3.6157507679  -2.9666688040
H   -3.4105476071   2.5447113694  -1.6527496348
H   -6.1026056815  -3.1585530916   0.1386439357
H   -3.3844840804  -6.7471290570   0.4952306333
H   -3.2112862466  -6.3359514063  -1.2259413111
H   -4.5996172802  -7.2912735598  -0.6757028360
H   -3.9555704790   0.3644446399   2.0187311787
H   -3.8280167566   0.7228173434   0.2745072015
H   -5.2979072124   1.1447199753   1.1678820000
H   -0.5447589281  -3.7655222357   0.5422790959
*