! 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   -2.8773256647   0.0778927929   0.8741028938
O   -0.6641760508   0.6661229352  -2.1189448449
N   -1.9190662947  -0.3191368252  -0.4665145410
C    1.5811617522  -1.5698696323  -0.4102166993
C    0.5596617090  -1.5566261914   0.7210622118
C    2.8683553988  -0.8168687828  -0.0869630447
C   -0.7238433684  -2.3156476720   0.4063276576
C    2.6663997084   0.6812146046   0.1249465901
C   -1.5660497699  -1.7076358622  -0.7096090150
C    3.9677827695   1.4757312462   0.1833852192
C    4.8679071038   1.0965900205   1.3512623181
C   -1.3933339418   0.7594570753  -1.1336942540
C   -1.8652915643   1.9777567812  -0.4956328766
C   -2.6486932693   1.7474178514   0.5691311025
H    1.1457477426  -1.1418246368  -1.3166079202
H    1.8241595417  -2.6094225181  -0.6505860665
H    0.3128736688  -0.5274443078   0.9996054006
H    1.0129631196  -2.0003782697   1.6123761554
H    3.5748376848  -0.9632095949  -0.9108183570
H    3.3378030250  -1.2631008345   0.7955069675
H   -1.3302120454  -2.4002412602   1.3129821923
H   -0.4907176217  -3.3417842310   0.1092267843
H    2.1020784596   0.8581397474   1.0459137316
H    2.0433895173   1.0711377375  -0.6871659853
H   -2.4792043382  -2.2885712576  -0.8481803227
H   -1.0387691224  -1.7275771217  -1.6614206514
H    4.5142321851   1.3438711847  -0.7556634895
H    3.7304558318   2.5409327355   0.2478261554
H    5.2141485497   0.0642875158   1.2843675894
H    5.7545205371   1.7311356692   1.3900491108
H    4.3456246031   1.2058649827   2.3042233944
H   -1.5976271023   2.9581153202  -0.8593554564
H   -3.1281457361   2.4739205117   1.2085948489
*