! 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   -2.4790961387   0.7985870628  -1.0534986495
O    4.6615035051  -0.2765471491  -1.0592770636
O   -2.9278049737   0.5658735849  -2.4083129302
O   -3.0419596194   1.8912720090  -0.2826319138
O    1.2432544153   2.5838732429  -0.1102667449
O   -0.2398122955  -0.8717931676  -1.9771847674
O   -2.8740941392   0.8359826297   2.9636345348
O   -0.9386101539   0.9656699677   1.8489653018
N    3.2035567129   1.3771176247  -0.4321087770
N    1.3756316480   0.4856693937  -1.1386633667
N   -0.8398795949   1.1260258135  -1.0788840663
N    2.3703259892  -0.4153370825  -1.4437068560
C   -2.6595785796  -0.7031739205  -0.1309780411
C    3.4335545125   0.1571415023  -1.0050674008
C   -2.5242437097  -0.7066463657   1.2587470283
C    1.8641892937   1.6138883030  -0.5037273740
C    0.0624530918   0.1659862995  -1.4440998746
C    4.8862472976  -1.6217386427  -1.5379490288
C   -3.0541154349  -1.8403967989  -0.8169990487
C    4.5469839457  -2.6664007839  -0.4972253090
C    4.1918422403   2.2613963519   0.1474455612
C   -2.7902370627  -1.8809376798   1.9482265956
C   -3.2998421331  -3.0094604981  -0.1131052021
C   -3.1666387160  -3.0289325095   1.2645721542
C   -2.0202627285   0.4667930249   2.0333356634
C    5.3023624719  -2.4925242273   0.8110381215
C   -2.4813698936   1.9125817282   3.8248939319
H   -0.5278119203   1.9310537586  -0.5317893784
H    5.9486368735  -1.6409317998  -1.7735730338
H    4.3295292326  -1.7767243166  -2.4633613733
H   -3.1784825042  -1.8262304951  -1.8895616726
H    3.4707702904  -2.6893397549  -0.3159150497
H    4.7988954948  -3.6303958974  -0.9461086478
H    4.9339595433   2.5412844754  -0.5954847867
H    3.6905221837   3.1596261256   0.4936703769
H    4.6810615966   1.7869502909   0.9944914207
H   -2.6882627335  -1.9097362386   3.0244847740
H   -3.6012349946  -3.8993123650  -0.6471888570
H   -3.3597628598  -3.9381592803   1.8165173994
H    5.0826905886  -3.3136519709   1.4931142256
H    6.3816411093  -2.4784344715   0.6494568460
H    5.0301010037  -1.5684629727   1.3222791063
H   -3.3136324116   2.0654175729   4.5043156210
H   -2.3044723756   2.8247679321   3.2567134972
H   -1.5892737032   1.6559762795   4.3945117057
*