! 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   -2.0540868062   2.3428155470  -0.3861608269
O   -2.1755957489  -1.2889169260   0.2522217608
O   -3.2029020677   2.8235461208   0.3352705411
O   -1.3313567769   3.1852126786  -1.3085787729
O   -2.2147093877   1.1353376481   2.4157345906
O    3.6808586353  -2.1246777444   2.4979806846
O    2.8991213858   0.6352445253  -1.1503659290
N   -2.5357606810   0.9882060063  -1.2038629519
N   -0.8807930649   1.8603515679   0.7028117370
N   -0.0573605952   0.4858941818   2.3830442529
N    1.8310529510  -0.7824848578   2.4709732932
N    1.4411792520   0.6173083077   0.6123539366
C   -0.1908748037  -2.5349653662   0.0756066044
C   -0.7502747247  -3.9361543763   0.2750162679
C   -0.3492385292  -3.1282182409   1.4463938045
C   -1.1575285524  -1.5169736401  -0.3849910702
C   -0.8950663172  -0.8164016538  -1.6719525951
C   -1.5892612649   0.3497448279  -2.0483323572
C    0.0182634696  -1.3599806068  -2.5782329081
C   -1.3641152473   0.9214414369  -3.2935156211
C    0.2489276257  -0.7774521365  -3.8118923437
C   -0.4472607255   0.3658364355  -4.1706509262
C   -1.1420926635   1.1536658851   1.8553144951
C    1.1224334765   0.0937382902   1.7845622743
C    2.9323423291  -1.2258003633   1.8822592830
C    2.5482507391   0.1616095392   0.0326698224
C    3.3500253354  -0.7969609081   0.6265747263
C    3.2696796158  -2.6166513557   3.7715622269
C    2.1033442665   1.6532727363  -1.7528735014
H    0.8155333874  -2.4837255923  -0.3165319949
H   -1.8059359231  -4.0724048696   0.0788842249
H   -0.1190021483  -4.7537178097  -0.0449835209
H    0.5692011946  -3.3900127473   1.9534692350
H   -1.1215323465  -2.7216944518   2.0853227344
H    0.5477396500  -2.2693360727  -2.3330177841
H   -1.9280437372   1.7962731577  -3.5839650207
H   -3.0320955800   0.3442167548  -0.5895340057
H    0.9598715071  -1.2242172909  -4.4926843338
H   -0.2883472289   0.8223746388  -5.1378514203
H   -0.2576897691   0.0204193067   3.2587477115
H    4.2452252391  -1.1743280244   0.1548789964
H    4.0190285926  -3.3495670566   4.0566292631
H    2.2954889567  -3.1027777286   3.7213976099
H    3.2394845058  -1.8253293060   4.5195875107
H    2.0969410475   2.5637730989  -1.1532610272
H    1.0815991962   1.3190905537  -1.9263660221
H    2.5686390041   1.8634379379  -2.7114602187
H    0.0618132636   1.7201849859   0.3064965524
*