! 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   -2.1095449029   0.5732559254   1.7694475693
O    4.7040465490  -0.5936981745  -0.3563505108
O   -2.7918089491   1.8130872626   1.4523946130
O   -2.1104357775   0.0797643887   3.1284347503
O    1.2795865210   2.3939269977  -0.0140449697
O    0.1686307306  -1.2843414492   1.6736006226
O   -3.8932335559   1.4135174266  -1.8062915942
O   -1.7025228274   1.3511776511  -1.3582653717
N    3.2121060270   1.1483289457  -0.3559231961
N    1.5791448411   0.1695909386   0.6499018108
N   -0.5277775451   0.8457720964   1.3015906168
N    2.5807718065  -0.7709871140   0.5674175312
C   -2.7203117623  -0.7054414814   0.7032504422
C    3.5256564818  -0.1430896075  -0.0355582330
C   -3.1047519668  -0.4177307612  -0.6083232117
C    1.9412651374   1.3762614167   0.0770250445
C    0.3777250517  -0.1766318085   1.2467293645
C    4.9947656646  -1.9727207661  -0.0442443179
C   -2.9249912354  -1.9605046510   1.2532694614
C    6.3982299987  -2.2721225059  -0.5098574501
C    4.0563046210   2.0974370667  -1.0493485510
C   -3.7041540291  -1.4198801762  -1.3580730887
C   -3.5049252157  -2.9560007265   0.4813004273
C   -3.8952290029  -2.6845592874  -0.8185500026
C   -2.8107444957   0.8845934059  -1.2759579053
C    6.5977635600  -2.1235817167  -2.0104256216
C   -3.7339544726   2.6305065152  -2.5448617152
H   -0.3357667547   1.7236056781   0.8147145340
H    4.2660197345  -2.6106447799  -0.5499682291
H    4.8977057868  -2.1220941279   1.0326510049
H   -2.6463335150  -2.1696489222   2.2753306468
H    7.1078409880  -1.6458043819   0.0359771999
H    6.6048597536  -3.3013798193  -0.2082058694
H    4.9801091610   2.2571463778  -0.4997253360
H    4.2818094269   1.7461130380  -2.0530996534
H    3.5270028129   3.0422356605  -1.1210627353
H   -4.0097960754  -1.2226736514  -2.3764103836
H   -3.6577283564  -3.9383826564   0.9051104627
H   -4.3550558322  -3.4561629830  -1.4201799712
H    5.8994821548  -2.7507508039  -2.5673426406
H    6.4592783116  -1.0946120776  -2.3425234898
H    7.6065605787  -2.4224749166  -2.2946995894
H   -3.3377379739   3.4246693220  -1.9136040443
H   -4.7282318748   2.9022578958  -2.8846685718
H   -3.0824126974   2.4866184974  -3.4055566480
*