! 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    1.8489749843   0.7753284206   1.8705966020
O    1.9749864162   2.1554728663   1.4635448973
O    2.1604919305   0.3589839207   3.2162022366
O   -0.0410889428  -1.1311471076  -1.2849065615
O    0.4016844961  -1.7562635728   2.1592250841
O   -5.5017461600  -0.4233989104  -0.8736357501
O   -2.5335076411   3.1226427515  -0.4574828962
N    2.7737853374  -0.1365062978   0.8713799762
N    1.5206036492  -2.7244985984  -0.8854025840
N    0.2534785485   0.4242607812   1.5551403648
N   -1.5700085088  -1.0005223170   1.3611129186
N   -3.5239590833  -0.7235916847   0.2330663856
N   -2.0270064853   1.0869297652   0.4498297604
C    2.9131120728   0.1990872302  -0.5029288484
C    2.1979370199  -0.4675448701  -1.4961851430
C    1.1322152405  -1.4790834490  -1.1915185784
C    3.8164772581   1.1975397323  -0.8470440690
C    2.3970592926  -0.1187754534  -2.8280490496
C    4.0052319284   1.5398911417  -2.1752720176
C    3.2978488551   0.8770956266  -3.1683336735
C    0.5473359057  -3.7346558817  -0.5227945552
C    2.8997205216  -3.1429631599  -0.7500010953
C   -0.2544068814  -0.8354385123   1.7123877177
C   -2.3987583745  -0.1670620426   0.6418973932
C   -4.3537191089   0.0656627826  -0.4345689788
C   -2.8647169935   1.8622938450  -0.2296706919
C   -4.0791384978   1.4007547118  -0.7064161333
C   -5.8093571031  -1.7940595676  -0.6291450828
C   -1.2729358386   3.5993890760   0.0085636707
H    2.8385927252  -1.1109708488   1.1464334800
H    4.3821891257   1.6939707789  -0.0709273453
H    1.8464364376  -0.6347778734  -3.6040702736
H    4.7124695209   2.3158257268  -2.4341126267
H    3.4473953372   1.1336675239  -4.2082288737
H   -0.3432867018   1.1252471237   1.0943483689
H   -0.4630838064  -3.3632634137  -0.6539879108
H    0.6785112807  -4.0347777555   0.5170081819
H    0.6774194145  -4.6162466343  -1.1513172350
H    3.0548174164  -4.0719878574  -1.2986760456
H    3.5898582946  -2.4086981804  -1.1546659689
H    3.1559478945  -3.3314878312   0.2951633118
H   -4.7628722958   2.0324564473  -1.2538602313
H   -5.8650007612  -2.0115224369   0.4368500611
H   -5.0836548226  -2.4590117428  -1.0960318563
H   -6.7847912642  -1.9588205637  -1.0780847158
H   -1.1864819560   3.5227644936   1.0923551690
H   -1.2318308950   4.6472930207  -0.2743558589
H   -0.4445895818   3.0752532033  -0.4694900024
H   -1.8978976649  -1.9533488320   1.4472193242
*