! 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   -2.0607799221   1.5556942050  -1.1721046434
O   -2.6366294328   2.8755175101  -1.0597660331
O   -1.9934937898   0.9189797624  -2.4676400348
O   -1.0460768475   2.4042308870   1.4291656745
O    2.7936965656  -0.5914736136  -2.5328724047
O    4.7225575119  -1.1036840215   1.6552702530
N   -4.0177363629   0.7533344912   0.6057517240
N   -0.5017059910   1.5603453443  -0.6069960415
N   -4.3271785263  -0.2007917482   1.4658488385
N   -0.4852560145  -2.1285787336   1.0498597995
N   -0.6480438176  -1.5733036736  -1.0730503158
N    0.4662390503  -2.6431130314   0.3188030833
N    0.9973945425   1.4817725764   1.1725426665
N    0.3933252380  -2.3263172288  -0.9403331291
N    1.8927660033   0.4706351952  -0.7176386333
N    2.8655608087   0.2074216359   1.4170281149
C   -2.8508890295   0.4886804038  -0.0171588985
C   -2.3849787637  -0.7206343581   0.4732490841
C   -3.3573996313  -1.0916466977   1.4068102732
C   -1.1794721379  -1.4549723781   0.1526181581
C   -4.8978240166   1.9012327287   0.4825340126
C   -0.2357512359   1.8602486414   0.7095105086
C    1.9582656331   0.6812204470   0.5848793128
C    1.5086475600  -3.4915063127   0.8526376294
C    2.8160240611  -0.3340799041  -1.2389553468
C    3.7867347596  -0.5828780341   0.8811217629
C    3.8145787962  -0.9067317717  -0.4698037239
C    1.7887469468   0.0103077501  -3.3473625312
C    4.7137636078  -0.8066693432   3.0506536466
H   -3.3850529312  -1.9793687036   2.0177413591
H    0.2255773502   1.0606727974  -1.1403918712
H   -4.4341656062   2.7906497353   0.8995158087
H   -5.7955814130   1.6723896681   1.0453358729
H   -5.1695530870   2.0748528990  -0.5537836020
H    1.0737718843  -4.4141320589   1.2273958288
H    2.0222071219  -2.9821131706   1.6630210984
H    2.2071943579  -3.7165533837   0.0546056502
H    4.5645253450  -1.5591724633  -0.8918618754
H    0.7880383307  -0.3134711493  -3.0614439118
H    1.9902782239  -0.3297034911  -4.3590517218
H    1.8476109179   1.0981681528  -3.3203869879
H    3.8006208854  -1.1570908840   3.5310056932
H    4.8334588067   0.2598407513   3.2367189758
H    5.5632214853  -1.3400157084   3.4674007161
H    1.1377987547   1.6632226127   2.1581749267
*