! 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   -1.5822655142  -1.3169296508   0.1688625889
O   -0.4946142721  -0.7823631391  -0.9389217945
O   -1.3124221881  -0.6474037479   1.4181649085
O   -1.4636179716  -2.7503688133   0.0698713841
N    1.8618029167   2.4288442296  -0.2420515644
N   -0.2720228406   1.4551052095  -0.5383443354
N   -3.0499174135  -0.8855330090  -0.3881724657
N   -0.0379443383   3.7103912546  -0.1526050015
C    2.2940510781  -1.2899997731  -0.7457622892
C    2.3483959288  -2.0317910112   0.5914453719
C    1.6842036001   0.0749871698  -0.6280760524
C    2.9411914335  -3.4274873298   0.4613265380
C    2.4296628238   1.2433735040  -0.4057782916
C    0.3204247967   0.2974218671  -0.6731760922
C    2.9676577485  -4.1775752397   1.7838930249
C    0.5273734013   2.4947485924  -0.3035218592
C    3.9209425114   1.1911784023  -0.3329888887
C   -1.4438808691   3.8842931606   0.1509651851
C   -3.4225649456   0.5252960196  -0.2961041592
C   -3.4644838658  -1.5090734923  -1.6456831966
C   -1.8229924679   3.4620473877   1.5607787013
H    3.3040832933  -1.2087495590  -1.1527003452
H    1.7344151918  -1.8899204075  -1.4664620696
H    1.3410749681  -2.1063888745   1.0123249070
H    2.9318804338  -1.4481879980   1.3110684041
H    2.3617347380  -3.9981445885  -0.2708014768
H    3.9555216677  -3.3556349972   0.0576773427
H    1.9621830667  -4.2929853412   2.1930870387
H    3.3915223867  -5.1759618123   1.6694449421
H    3.5660423176  -3.6494589407   2.5286880976
H    4.3472507363   0.8700491367  -1.2849491416
H    4.2583889338   0.4796768774   0.4220857558
H    4.3289237384   2.1686899627  -0.0890358449
H    0.5863865579   4.4283272577   0.1793591669
H   -1.6728235033   4.9389621317   0.0048264822
H   -2.0362666801   3.3363370779  -0.5805913026
H   -4.5063683784   0.5757342651  -0.3710728751
H   -2.9851501913   1.1210184671  -1.0969500302
H   -3.1359964499   0.9449684559   0.6620268012
H   -4.5347639820  -1.3486782274  -1.7503226332
H   -2.9639928680  -1.0703130670  -2.5111547133
H   -3.2925285681  -2.5803969877  -1.6303310210
H   -1.5965288477   2.4102079298   1.7370359829
H   -2.8914445327   3.6074432244   1.7250393324
H   -1.2880104897   4.0527087414   2.3055479797
*