! 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   -2.3002492119  -1.5476509992  -0.0757153935
O   -1.4540533002   1.0972510211   0.9058605774
O   -2.0105217669  -1.9039895995   1.3014682943
O   -2.9633916078  -2.5167414418  -0.9258619444
O    0.7736316972   1.2206124513   2.7040780434
O   -1.5284291865  -0.3274583685  -2.6736349932
O    2.9407124014  -1.5802910399   1.5497837530
O    5.0512333338   0.6952888258  -1.7043184760
N   -0.8011703594  -1.2024092285  -0.7097835231
N    0.6646213644  -0.1402176652  -2.1671422434
N    2.8894388688   0.2889416784  -1.9423644063
N    1.7523289585  -0.9014918504  -0.2636863615
N    4.0463672271  -0.4640666228  -0.0229655367
C   -3.2106819192  -0.0442572344  -0.1432864283
C   -2.7000613557   1.1325582449   0.4242737316
C   -4.4778279875  -0.0803297689  -0.7091360797
C   -3.5094491466   2.2666420793   0.4237084080
C   -0.8751150066   2.3187158541   1.3600011268
C   -5.2686496829   1.0541541544  -0.7041790120
C   -4.7784991496   2.2173834084  -0.1306754334
C    0.5868802293   2.1185627778   1.6393207833
C   -0.6275737137  -0.5519878535  -1.8951115436
C    1.8072630308  -0.2578709779  -1.4256024442
C    2.0752319680   1.2926413965   3.2386824242
C    2.8967995308  -0.9684315624   0.3939229822
C    3.9769515368   0.1493562450  -1.1907298266
C    1.7322057124  -2.1219591123   2.0929129464
C    6.2823213943   0.6265321069  -0.9826081835
H   -4.8501167903  -0.9915165750  -1.1545276510
H   -3.1640662775   3.1950676417   0.8546589179
H    0.0102985152  -1.2754098259  -0.0822430463
H   -1.3908688245   2.6683759277   2.2586797086
H   -0.9645432469   3.0897269717   0.5903523573
H   -6.2554536632   1.0269492077  -1.1425178212
H   -5.3873541433   3.1110930111  -0.1157582578
H    1.1087006485   1.7798489447   0.7340658345
H    0.9902857829   3.1100985355   1.8808328566
H    0.7680933607   0.3450348119  -3.0494176963
H    2.8509578667   1.1429528153   2.4803950041
H    2.2621047215   2.2627334811   3.7130715594
H    2.1763584924   0.5148982276   3.9942081809
H    1.3446524534  -2.9257762727   1.4681058011
H    0.9763079848  -1.3495863733   2.2257432651
H    2.0050144990  -2.5247936669   3.0632215172
H    7.0100994623   1.1422524483  -1.6011905819
H    6.6002461183  -0.4038008875  -0.8342549089
H    6.2069234285   1.1285863970  -0.0197777310
*