! 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    2.6773421401   1.1619614807   0.5523251830
O    2.6816441104   0.0564720625  -0.6278332244
O    0.4124264636  -1.4325845725  -0.3094537982
O    3.8219889912   0.8174462910   1.3429693163
O    2.5229642611   2.4691825460  -0.0318854069
O   -2.2719470595   2.2448190300  -0.7822289952
O   -4.5340129910  -1.4211036324   0.9393562331
O    1.9055958127  -0.9171771678   2.6173773406
N    1.2750065534   0.8934654184   1.3652148589
N   -0.2975760009  -0.4855971327   2.3656761584
N   -1.2896734427   0.9358320957   0.8182017500
N   -2.4212263008  -0.9478884738   1.6759427871
C    1.6711817122   0.1247891080  -1.5835140795
C    0.5434644439  -0.6763788815  -1.4200904151
C    1.8181548289   0.9497503700  -2.6865038335
C   -0.4541233456  -0.6283572470  -2.3876689402
C    0.8197450031   0.9805265853  -3.6471079657
C   -0.3173593863   0.1977854503  -3.4913013346
C    0.5306737074  -2.8509293439  -0.4683591960
C    1.0339918625  -0.2361319166   2.1310472122
C   -1.3797846958  -0.1459854275   1.5734220493
C    1.9722813232  -3.2954700542  -0.5392016709
C   -2.3253535213   1.2016335578   0.0279382928
C   -3.4578971482  -0.6539289206   0.9028762320
C   -3.4703142480   0.4250496568   0.0272746912
C   -1.0664145616   3.0003041061  -0.8608613562
C   -4.5349262949  -2.5768024140   1.7741097121
H    2.7110527480   1.5494903495  -2.8006952057
H   -1.3444166356  -1.2316693961  -2.2609309461
H    0.9279892686   1.6209854103  -4.5111278985
H   -1.1042826892   0.2304805118  -4.2323568013
H   -0.0227193591  -3.1758915856  -1.3541423454
H    0.0361209225  -3.2816566967   0.4016044819
H    0.4282595925   1.3506157762   0.9797371032
H   -0.4517633784  -1.2979577652   2.9488601302
H    2.0109726472  -4.3837626997  -0.5943254490
H    2.4787200248  -2.9052627091  -1.4229820177
H    2.5254867190  -2.9833840620   0.3465363772
H   -4.3133623301   0.6401237523  -0.6125634499
H   -0.2442459693   2.4002975894  -1.2526789642
H   -1.2693049652   3.8079149356  -1.5584033318
H   -0.7902793689   3.4281354507   0.1025939974
H   -4.4440020228  -2.3146245981   2.8274796366
H   -5.4952837352  -3.0564145140   1.6072581982
H   -3.7381118430  -3.2688487163   1.5035971534
*