! 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   -2.6932858190   0.5189474537   1.0875245764
O   -2.5205072944  -0.3260041619  -2.5790388112
N   -2.3075310164  -0.3802876293  -0.2958407602
C    2.0775521338   0.1990882501  -0.2032250632
C    0.6935344130  -0.2182326610  -0.6917941254
C    3.0755277854  -0.9491515413  -0.0953595207
C   -0.0167545326  -1.1826006244   0.2485706738
C    4.4989921174  -0.5034912961   0.2267204806
C   -1.4317163992  -1.5346694651  -0.1850082163
C    4.6609531673   0.1338957055   1.6020177005
C    6.1053313947   0.4972715585   1.9109033449
C   -2.7429072768   0.1672103578  -1.4751643158
C   -3.4880442017   1.3797265673  -1.1792041718
C   -3.5268641977   1.6684082038   0.1310074464
H    1.9725675360   0.6998360020   0.7642024489
H    2.4789764461   0.9511913202  -0.8899578308
H    0.7726290270  -0.6715503326  -1.6854730980
H    0.0868206775   0.6838578313  -0.8160632660
H    3.0813368856  -1.4998794130  -1.0416961440
H    2.7487707747  -1.6630184375   0.6674180850
H   -0.0285891861  -0.7702453594   1.2633124002
H    0.5293829928  -2.1263062963   0.3166044810
H    4.8429586438   0.1986568615  -0.5410302733
H    5.1642830281  -1.3705478353   0.1616129441
H   -1.8755552812  -2.2496098643   0.5097334975
H   -1.4248605532  -2.0093892948  -1.1653294745
H    4.0418254406   1.0319983297   1.6754106235
H    4.2856601885  -0.5561608742   2.3645190457
H    6.2034076976   0.9500922791   2.8984282500
H    6.7502646721  -0.3833342768   1.8876721478
H    6.4985231314   1.2098313750   1.1831477974
H   -3.9479078642   1.9761916205  -1.9520105350
H   -4.0097069163   2.5072074126   0.6102668734
*