! 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   -2.7178129178   0.8231235589  -1.0498626580
O    4.3573167155  -0.4015811379  -0.3119500041
O   -3.0065173683   0.4716846051  -2.4235537384
O   -3.3558581228   1.9873418939  -0.4737657282
O    0.9790720734   2.6387197703   0.0513084464
O   -0.4434043899  -0.9316144633  -1.6246001421
O   -2.0912787935   1.3485849884   2.1205055460
O   -0.2931454069   0.0156686189   2.0968004188
N    2.9152506511   1.3520076843   0.0298546982
N    1.1474485075   0.4825698551  -0.8392315107
N   -1.0781752347   1.1123403671  -0.8679645426
N    2.1338435457  -0.4682220687  -0.9759503823
C   -2.9622676981  -0.6204785351  -0.0448169192
C    3.1596583525   0.0928157270  -0.4435936150
C   -2.3443900640  -0.7752321079   1.1972971107
C    1.6039174112   1.6269917631  -0.2095457259
C   -0.1546816724   0.1408178993  -1.1590717662
C    4.5641515670  -1.7560434329  -0.7666775341
C   -3.7594025885  -1.6217614305  -0.5767031400
C    5.9704050708  -2.1636257357  -0.3993123647
C    3.8620635950   2.2301302085   0.6839606038
C   -2.5222767846  -1.9683481802   1.8830773819
C   -3.9623116824  -2.7887839764   0.1440692066
C   -3.3383557316  -2.9645968595   1.3671407620
C   -1.4502525569   0.2378253879   1.8374639887
C    6.2420473799  -3.5920145169  -0.8475806065
C   -1.3640963748   2.3900247469   2.7860727135
H   -0.7857889062   2.0313599772  -0.5291455528
H    4.4089405226  -1.7944886261  -1.8471264542
H    3.8296085599  -2.4078720908  -0.2885738159
H   -4.2162257732  -1.5123406859  -1.5497206244
H    6.6865855916  -1.4849857061  -0.8676721104
H    6.1038522062  -2.0830371217   0.6816803750
H    4.7070157741   2.4310384171   0.0307924086
H    3.3647873763   3.1685754616   0.9076633641
H    4.2120705857   1.7888657132   1.6136150035
H   -2.0302996676  -2.1173031895   2.8348190178
H   -4.5910197376  -3.5654698357  -0.2675540907
H   -3.4742622406  -3.8828258607   1.9211552773
H    5.5527195438  -4.2962682895  -0.3794843509
H    6.1430551410  -3.6987407233  -1.9287788050
H    7.2532936945  -3.8947934433  -0.5786826695
H   -1.0176337448   2.0583482802   3.7636006897
H   -2.0671842286   3.2074204156   2.9080433272
H   -0.5157723537   2.7251159186   2.1920432144
*