! 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    1.9038546878  -0.9256937181  -1.5009068623
O    2.3661125529  -2.1914398686  -2.0203569461
O    1.9892841179   0.2527024102  -2.3320579025
O    2.0653920863   2.6368032115   1.5268015608
O    0.8209053566   1.7183109589  -0.0946518726
O    0.6378354556  -2.8228839653   0.3085858238
O   -2.8193317544   1.8985325793  -1.9937581940
O   -5.5243453838  -0.1346344906   1.1794510872
N    3.6603345459  -1.4113915961   0.5774420987
N    0.3114457955  -1.0492640742  -1.0698412629
N    4.1551699789  -0.8827540527   1.6874913426
N   -1.3925508182  -1.8426101847   0.2989523770
N   -2.0802029344   0.0411286736  -0.8784381754
N   -3.4570150850  -1.0013637709   0.7313936912
C    2.7327325906  -0.6083408155   0.0243428353
C    2.6315564065   0.5166845439   0.8319476340
C    3.5520113312   0.2751772093   1.8558282287
C    4.1535703082  -2.7116041134   0.1562819613
C    1.7378986763   1.6677254656   0.6874109147
C   -0.0976724413  -1.9618819647  -0.1299316449
C    1.2516630281   3.8253261266   1.5411304441
C   -2.3471457347  -0.8823408472   0.0275795782
C   -0.0092851364   3.6412652897   2.3519092056
C   -3.0254841814   0.9511576091  -1.0960672422
C   -4.3882024833  -0.0850826333   0.5052700684
C   -4.2307551803   0.9432417796  -0.4154348725
C   -1.5877800235   1.9201227161  -2.7143897529
C   -5.7167404846  -1.1729102135   2.1378939377
H    3.7864353759   0.8937102160   2.7066905346
H   -0.3235934327  -0.2663672412  -1.2829065857
H    4.6826051399  -2.6424259210  -0.7891015276
H    3.3408177132  -3.4253026987   0.0765320897
H    4.8438179955  -3.0442810348   0.9228564048
H    1.0278685297   4.1351043984   0.5200844440
H    1.8903494979   4.5836138673   1.9888849100
H   -0.5408974046   4.5922761800   2.3934703873
H   -0.6808816501   2.9053046176   1.9114959344
H    0.2156804610   3.3419681175   3.3754808087
H   -4.9972894313   1.6831824840  -0.5923475051
H   -1.6680143999   2.7547629487  -3.4049092930
H   -0.7411230687   2.0892652485  -2.0513719923
H   -1.4374444174   1.0036314286  -3.2850944840
H   -5.6926287681  -2.1585482298   1.6745785583
H   -4.9741707297  -1.1294938455   2.9337463209
H   -6.7027552476  -1.0013234908   2.5601436763
H   -1.6591417914  -2.5231249257   0.9983868558
*