! 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    1.5001548070   0.1932945588   2.0301245678
O    1.3619704725   1.4484669838   2.7335087783
O    1.7365123852  -1.0394016725   2.7407893519
O    2.4580461613   1.4327951290  -1.6495864479
O    0.4450887509  -1.9419894677   0.2417647322
O   -5.8920582606   0.2102610624  -0.9124816490
O   -3.2033492290   2.9560940052   1.6894676003
N    2.6988916248   0.4014518028   0.9358955030
N    1.4903350163  -0.2061629198  -2.8524873013
N    0.0608538322   0.0843857705   1.1919399638
N   -1.5654254414  -0.9702482759  -0.0840946642
N   -3.7212838049  -0.3838506280  -0.5091203527
N   -2.3599872004   1.0207218539   0.8114644359
C    3.3150782960  -0.6570395120   0.2239623483
C    3.1649965570  -0.7623492656  -1.1637548786
C    2.3294147213   0.2305237305  -1.9052695786
C    4.1372280522  -1.5437711608   0.9046836855
C    3.8925623046  -1.7323603092  -1.8467127825
C    4.8217421016  -2.5299509102   0.2129386941
C    4.7139242086  -2.6166097417  -1.1667590012
C    0.7644902265   0.7647638685  -3.6508563261
C    1.0611052979  -1.5809372874  -3.0312808888
C   -0.2966828608  -1.0044166001   0.4470860920
C   -2.5888597774  -0.0613015536   0.0875623272
C   -4.7242736249   0.4683663405  -0.3487704215
C   -3.3768466061   1.8635467045   0.9659540072
C   -4.6169516112   1.6371088250   0.3959025006
C   -6.0459820248  -0.9836209041  -1.6768793466
C   -1.9332036838   3.1898839331   2.2951842172
H    2.5795273951   1.2503432566   0.3848249424
H    4.2677558397  -1.4462672013   1.9728274105
H    3.8229796032  -1.7987376894  -2.9244878417
H    5.4626380401  -3.2129893332   0.7536807502
H    5.2718626425  -3.3634564195  -1.7144773459
H   -0.6437972907   0.8239871495   1.3241902388
H    1.3613046382   1.6531248956  -3.8323656581
H   -0.1689296161   1.0628948214  -3.1699019327
H    0.5238371303   0.3169412845  -4.6125998742
H    1.4209976462  -2.2248893119  -2.2382057977
H   -0.0288280464  -1.6198624086  -3.0188700528
H    1.3994544023  -1.9777566232  -3.9887785449
H   -5.4440979865   2.3197837373   0.5224063050
H   -5.8797141981  -1.8741035547  -1.0717747479
H   -5.3774493534  -1.0008824562  -2.5368116535
H   -7.0748879699  -0.9762452791  -2.0252496736
H   -1.1449400388   3.2953972670   1.5497016644
H   -1.6745792134   2.4026908262   3.0036334167
H   -2.0335756585   4.1273916797   2.8344788665
H   -1.8015242374  -1.7819521217  -0.6396684943
*