! 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    2.2459478973  -1.6628311656   0.6449972222
O    2.8616991774  -2.9336749868   0.9662337776
O    2.7629857329  -0.4452255925   1.2470954370
O    2.6319342095   2.5344953171  -0.0997019473
O    3.8098803421   1.0464164342  -1.2709620123
O    0.0564889706  -3.6818944315   0.2173071829
O   -5.0406023139   0.6670126913  -0.2601672269
O   -1.1546050154   2.3001000401   1.6760048268
N    0.6392844483  -1.6623113435   1.0992806543
N   -1.5743369238  -2.1707146536   0.6128109947
N   -3.3155735890  -0.7640102140   0.1953465260
N   -1.3449125417   0.0710647881   1.1902046312
C    2.1985460550  -1.4722034646  -1.1479275973
C    1.2198924474  -0.4101247371  -1.5451989098
C    1.4262817030   0.9598650393  -1.3262658934
C   -0.0021707987  -0.8272428731  -2.0621532916
C    0.3987262298   1.8619835512  -1.5924373691
C   -1.0109728151   0.0792860091  -2.3524469286
C   -0.8143595313   1.4272297537  -2.1040902654
C    2.7498137460   1.4884127973  -0.8948781364
C   -0.2617865665  -2.5788678371   0.6106916674
C   -2.0902958574  -0.8878415271   0.6684577947
C   -3.8207985038   0.4622133394   0.2081551199
C   -1.8611928778   1.2967907034   1.1855499684
C   -3.1259993559   1.5636397385   0.6917415093
C    3.8331159007   3.1616323903   0.3525427758
C   -5.7738129055  -0.4351423476  -0.7908668310
C    0.1030829635   2.0294998442   2.2901536830
H    1.9159642207  -2.4427508125  -1.5546585033
H    3.2297933974  -1.2760839176  -1.4387980834
H   -0.1670511575  -1.8811608686  -2.2489270094
H    0.2437657075  -0.7417870211   1.3464651231
H    0.5477611908   2.9196230234  -1.4259518503
H   -1.9451309979  -0.2718260459  -2.7685580332
H   -1.5965962169   2.1431471723  -2.3157907009
H   -2.2141123442  -2.8642590501   0.2467812483
H   -3.5459873732   2.5584461041   0.6918700771
H    4.4254484930   3.5392485815  -0.4799356445
H    3.5165765464   3.9932520226   0.9744656535
H    4.4354769518   2.4759856080   0.9474819824
H   -5.2662712372  -0.8823130141  -1.6450467957
H   -5.9546044976  -1.2004956714  -0.0368141597
H   -6.7246750585  -0.0227707457  -1.1165015973
H    0.4831899468   2.9925845716   2.6188580984
H   -0.0087083206   1.3765675946   3.1556864221
H    0.8137376891   1.5923776044   1.5915502637
*