! 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    2.0104051938  -1.7854068419   1.3347096158
F    1.5677561915   2.7647326281   2.0475073558
O    0.9580093380   2.1059919834  -0.6087029138
O    2.1124524252  -0.8810412787   2.4660284809
O    2.5085435850  -3.1365152607   1.4651709045
O   -1.4073371249   2.0893691709  -3.2823224424
O   -0.1216055412   0.3716642350  -1.5160011764
O    0.5537208672  -3.1206707772  -0.8549181218
O   -2.4575010092   1.0036879139   2.8056603174
O   -5.3826032349   0.0860809509  -0.6743790208
N    3.0876541952   0.7512971192  -1.5932786157
N    0.3868519963  -1.8102524196   0.9915766257
N   -1.4489675560  -2.1915526487  -0.3725315624
N   -1.9207455254  -0.5849141554   1.2459368741
N   -3.4276981042  -1.0842843392  -0.5001812017
C    1.6606292679   1.2417436336   0.2701603164
C    2.5287164727   0.2664778712  -0.4970720585
C    2.4844021573   2.1133327395   1.2148599771
C    2.7507210469  -1.0576216819  -0.1044799138
C    3.3696369101   3.1460387443   0.5669465773
C    3.5678232912  -1.8719220317  -0.8756523159
C    4.1478655707  -1.3428305077  -2.0117938911
C    3.8710005532  -0.0259277583  -2.3289901033
C    0.0816442703   1.5551272876  -1.4453442404
C   -0.1167481087  -2.4148486995  -0.1321088957
C   -0.6001979851   2.6185459543  -2.2744407123
C   -2.2924002985  -1.2359093838   0.1547724563
C   -2.6727171180   1.6292705612  -2.8493316815
C   -2.7668643695   0.3299625392   1.7116874164
C   -4.2489130892  -0.1517450427  -0.0373295208
C   -3.9734003981   0.6069574972   1.0928937628
C   -1.2082595745   0.7674693653   3.4482459671
C   -5.6855881722  -0.6583435332  -1.8525921931
H    0.9309489424   0.7071945697   0.8787410294
H    3.0795801788   1.4519372428   1.8454408087
H    4.1430702412   2.6687412610  -0.0309468851
H    2.8148786498   3.8306242360  -0.0728629475
H    3.8708832586   3.7267485769   1.3407016366
H    3.7497362200  -2.9010042594  -0.6024594905
H    4.7904689965  -1.9414000767  -2.6400986964
H   -0.2485725160  -1.1912808655   1.5183911846
H    4.2971521887   0.4263988773  -3.2156194862
H    0.1699091940   3.2336885568  -2.7469829039
H   -1.1559462074   3.2801602098  -1.5955213568
H   -3.2874747938   1.4872108878  -3.7372271504
H   -2.6076469505   0.6763892463  -2.3218616796
H   -3.1721275556   2.3588146066  -2.2024630047
H   -4.6521044538   1.3601001770   1.4648215762
H   -1.2371887376   1.3445762886   4.3680073404
H   -1.0658181874  -0.2835672316   3.6971894385
H   -0.3756884519   1.1281290011   2.8435747337
H   -6.6352821723  -0.2689844256  -2.2077567716
H   -4.9307349492  -0.5196452271  -2.6265074124
H   -5.7906540514  -1.7217311693  -1.6409239339
H   -1.7941111538  -2.6416126655  -1.2098374386
*