! 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   -0.8738262127   2.0573457483  -0.8103512838
O   -2.9463244739  -0.7999870752   0.6547549999
O   -0.8855833016   3.1865590772   0.0913667059
O   -0.4337510867   2.2106320530  -2.1759682024
O   -0.1090308978  -0.7358804953  -1.4925265342
O    2.8255723871   2.2589251807   3.1752930118
O    5.3966318049  -1.5248398367   2.3817807988
N   -2.3860488796   1.4209406640  -0.8225432338
N    0.1122563145   0.9691276739  -0.0110945807
N    1.5352098370  -0.8675380399   0.0463768929
N    2.1569598362   0.7193321249   1.6239426678
N    3.4561136196  -1.2080309189   1.2157784285
C   -2.4833266171  -2.8453172031  -0.4084918411
C   -2.9847911837  -3.7277351312   0.7144409198
C   -1.5645207014  -3.3247126043   0.6913597381
C   -2.8642088875  -1.4207027887  -0.3958111353
C   -3.1349614622  -0.7508221711  -1.6946621366
C   -2.8675880668   0.6140338428  -1.8812571032
C   -3.6687562608  -1.4777908076  -2.7565953842
C   -3.1131991057   1.2085858518  -3.1104508808
C   -3.9169855499  -0.8816399265  -3.9817063719
C   -3.6247716794   0.4616305152  -4.1599947743
C    0.4715360630  -0.2351513994  -0.5518153308
C    2.4173378619  -0.4206606013   1.0081513913
C    3.0361519923   1.1206682463   2.5369018570
C    4.3233257117  -0.7944463266   2.1294455918
C    4.1688605938   0.3876277945   2.8441332324
C    1.6733171307   3.0323323672   2.8442348022
C    5.6103942380  -2.7224546077   1.6382617442
H   -2.3533368438  -3.3128210535  -1.3737793365
H   -3.6367141412  -3.2668105506   1.4451453323
H   -3.2464738526  -4.7418063970   0.4450402026
H   -0.8195015125  -4.0528460851   0.4013072716
H   -1.2290926878  -2.5864092712   1.4080107881
H   -3.9095885779  -2.5241984535  -2.6256500717
H   -2.9246873540   2.2644440026  -3.2430262839
H   -2.6776510176   1.1061283784   0.1014281839
H   -4.3373609378  -1.4632511585  -4.7903192034
H   -3.8120789077   0.9389969307  -5.1122164571
H    1.7758450687  -1.7554866926  -0.3738076313
H    4.8859820648   0.7140921950   3.5826828048
H    1.6976459209   3.3642060198   1.8059984400
H    1.7093519064   3.9041855281   3.4910266117
H    0.7506457350   2.4856380967   3.0384883108
H    4.8180687642  -3.4504069821   1.8084633455
H    6.5510614058  -3.1275501013   2.0005045621
H    5.6947572331  -2.5241836586   0.5702641548
H    0.6807391191   1.3228843217   0.7718591158
*