! 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   -2.3072748766  -1.6418340494  -0.2798811855
O   -1.4476347112   0.6157140739   1.3429146843
O   -2.0967380756  -2.2624041053   1.0144607071
O   -2.9725269328  -2.3997432071  -1.3194099938
O    0.9786161318   2.3134806974   0.6933419751
O   -1.3977006670  -0.1511349385  -2.6692932145
O    2.8173072950  -1.7299816397   1.7009551755
O    5.1385076492   0.6676141146  -1.3142008030
N   -0.7692495469  -1.2546325198  -0.7867066737
N    0.7722547942  -0.0640312429  -2.0556975334
N    2.9851706063   0.3170486652  -1.6859859572
N    1.7431475015  -0.9456598468  -0.1403099433
N    4.0324000136  -0.5817447312   0.2341076463
C   -3.1377557886  -0.1004024275  -0.1000700889
C   -2.6195964883   0.8815135880   0.7570173448
C   -4.3371551512   0.0849374647  -0.7742717911
C   -3.3520383611   2.0549253405   0.9259361565
C   -0.8387224254   1.5931684753   2.1844598898
C   -5.0538980750   1.2535747744  -0.5939923325
C   -4.5551804835   2.2265104401   0.2597095057
C   -0.1625539042   2.7112239681   1.4153677332
C   -0.5353147801  -0.4737773135  -1.8809453855
C    1.8677077090  -0.2360301533  -1.2573829378
C    2.1260414316   2.1632499269   1.4957915257
C    2.8501034264  -1.0722546037   0.5681745147
C    4.0305994840   0.1082889498  -0.8924569752
C    1.5720781230  -2.2773364925   2.1439326682
C    6.3237322264   0.5477827374  -0.5261802153
H   -4.7127580804  -0.6812225079  -1.4371579173
H   -3.0041032280   2.8463939297   1.5736452185
H    0.0043025819  -1.3754034175  -0.1195956226
H   -0.1194446773   1.0389344036   2.7880126093
H   -1.5678460173   2.0129013177   2.8816496240
H   -5.9886136234   1.4011728576  -1.1153209286
H   -5.1044761190   3.1457451929   0.4117300925
H   -0.8499075350   3.1577001153   0.6934524292
H    0.0866733373   3.4960792530   2.1416495328
H    0.9270658224   0.4915313851  -2.8873578661
H    2.1098266930   1.2556876634   2.1088095189
H    2.9941297002   2.1244610460   0.8391536851
H    2.2644391924   3.0142969778   2.1719266480
H    1.1971727625  -3.0259320260   1.4469876592
H    0.8242359683  -1.4983550620   2.2949692147
H    1.7837940955  -2.7520354889   3.0968867659
H    6.1903669829   0.9847443270   0.4624830052
H    7.0868002217   1.1025873321  -1.0634977348
H    6.6344351859  -0.4909158963  -0.4272383299
*