! 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   -1.7027448950  -1.7487055657  -0.0077136365
S   -3.6066357118   2.0632063084   0.3378625781
O   -1.4449618893  -2.1902752001   1.3453432545
O   -2.3285704315  -2.6618390848  -0.9401324129
O   -1.2753009994   2.5249926690   1.8277248194
O   -1.0289491701  -0.5161387103  -2.5801172654
O   -0.3427229846   0.4894481780   1.7554903618
O    3.5964300174  -1.1380702991   1.6498734396
N   -0.2208364044  -1.2861048810  -0.6045277159
N    1.1373165118  -0.1178432212  -2.0953492797
N    3.2833332902   0.6128428283  -1.8829403286
N    2.3149244835  -0.6801359404  -0.1742371444
N    4.5232963130   0.0936757219   0.0480283788
C   -2.6712366848  -0.2709184701  -0.0188955955
C   -2.3798764715   0.9072361953   0.6284900051
C   -3.8878506053  -0.2325895286  -0.7354932994
C   -4.5022186851   0.9774470846  -0.6131447267
C   -0.1046831869  -0.6406354396  -1.8066133979
C   -1.2206788269   1.2584382808   1.4601258597
C    2.2834538628  -0.0660656205  -1.3476182584
C    4.3862265132   0.6663700329  -1.1399165295
C    3.4599524507  -0.5674647220   0.4777718400
C    5.5512683051   1.3995864332  -1.6964134892
C   -0.2029958568   3.0252275622   2.6337184517
C    2.4961556642  -1.8627824755   2.2041613979
H   -4.2914813204  -1.0503046275  -1.3110009118
H    0.5770998022  -1.2576716157   0.0416142921
H   -5.4411659892   1.2777956113  -1.0523485456
H    5.2325978663   2.2490184818  -2.2962524672
H    6.2199841443   1.7365277242  -0.9087148032
H    6.1158715040   0.7308113782  -2.3502770183
H    0.7491943043   2.9506780225   2.1097495058
H   -0.4345908045   4.0697342303   2.8175576853
H   -0.1435702759   2.4944686115   3.5832265617
H    2.8520204389  -2.2524865514   3.1532729309
H    2.2024523070  -2.6945758641   1.5642849891
H    1.6434100330  -1.2091879553   2.3837554086
H    1.1858240128   0.3577445341  -2.9877523554
*