! 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   -2.5450451949   0.7440859527  -0.9521650554
O    4.6027550592  -0.3394869770  -0.7073384589
O   -2.8815666758   0.4436684756  -2.3262488482
O   -3.1404968992   1.8946019056  -0.2996035886
O    1.1577858170   2.5482255068   0.0477520401
O   -0.2732737087  -0.9890203091  -1.6959240791
O   -1.5321317587   1.1046405617   2.0313686688
O   -3.5378369476   1.0430638124   3.0188918974
N    3.1337087803   1.3491767654  -0.2041428699
N    1.3219538719   0.4117503191  -0.8916253970
N   -0.9002199600   1.0269011845  -0.8554864732
N    2.3260870931  -0.4960098627  -1.1414072000
C   -2.8528182341  -0.7000094963   0.0283898970
C    3.3780283117   0.1039359694  -0.7124450900
C   -2.9792641952  -0.6172267620   1.4174453235
C    1.7942279485   1.5696273898  -0.3014069718
C    0.0128405807   0.0681506496  -1.1937439899
C    4.8225774190  -1.6864745562  -1.1758180923
C   -3.0935539757  -1.8894277661  -0.6425941712
C    6.2858990619  -2.0083600840  -0.9902956129
C    4.1058558702   2.2593808623   0.3627548194
C   -3.3576502882  -1.7543903277   2.1171044212
C   -3.4411491768  -3.0220263356   0.0772813810
C   -3.5744311697  -2.9534474173   1.4535292438
C   -2.7373030836   0.6135555792   2.2275165748
C    6.5818585538  -3.4299857140  -1.4441443953
C   -1.1785483090   2.2944378276   2.7471204980
H   -0.5980211814   1.8763622806  -0.3751002294
H    4.5321142044  -1.7504364604  -2.2268015360
H    4.1928521430  -2.3696655213  -0.6013780088
H   -3.0227096168  -1.9438054507  -1.7185970823
H    6.8934169275  -1.3023383304  -1.5606434506
H    6.5547494873  -1.8926418130   0.0620773700
H    4.8716322037   2.5004756776  -0.3698134113
H    3.5966784643   3.1747056412   0.6471371759
H    4.5658045210   1.8252286240   1.2468802917
H   -3.4690671089  -1.7091248884   3.1920724939
H   -3.6194710325  -3.9507729183  -0.4459644742
H   -3.8558338041  -3.8316245018   2.0174818884
H    6.0084799766  -4.1603623279  -0.8714457795
H    6.3433384162  -3.5730478180  -2.4991356004
H    7.6374754847  -3.6641478262  -1.3113066040
H   -1.2069275756   2.1278192350   3.8229167765
H   -1.8386723497   3.1209035068   2.4857357683
H   -0.1631856146   2.5321078095   2.4465039944
*