! 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    2.1517037194  -0.1630703594  -1.4901492143
O    2.2930929863   1.2819464975  -1.5011453683
O    2.5437039490  -0.9287362314  -2.6543714194
O    3.2005580557   2.2534991648   1.4754985699
O    1.1781828070   1.3026712226   1.3467109099
O   -5.4807918805  -0.2963650272   0.5645250073
O    0.6462103262  -2.6804409651  -1.1346162340
N    0.5386133435  -0.4104796976  -1.1848460319
N   -1.3278911790  -1.6909454857  -0.6693063767
N   -1.8066062509   0.5759910014  -0.5959167095
N   -3.4218107444  -1.0487415019  -0.0561799619
N   -3.9785559927   1.2460335953   0.0547392049
N   -2.3739278620   2.7845563660  -0.4862828603
C    3.0085193235  -0.8043478449  -0.0791604240
C    3.1192860835  -0.0403399144   1.0830243510
C    3.6400153451  -2.0329003995  -0.1936824959
C    3.8813269995  -0.5318326632   2.1330571216
C    4.3766212241  -2.5208750275   0.8750941840
C    4.4980367772  -1.7712763613   2.0330872523
C    2.3798348458   1.2412104106   1.2911346071
C    0.0059273688  -1.6575118024  -1.0110695212
C   -2.2115242647  -0.6668421379  -0.4355779354
C   -2.7306879330   1.5156369967  -0.3380480561
C   -4.2506740731  -0.0382397089   0.1732508822
C   -5.9020857952  -1.6595058021   0.7396936423
C    2.6127747303   3.5311039958   1.7504559773
C   -7.3358185510  -1.6331991180   1.2030648967
C   -1.0572965972   3.2065327652  -0.9031311522
H    3.5723799050  -2.6093023047  -1.1043023410
H   -0.0677876905   0.4007650042  -0.9767372051
H    3.9822296379   0.0447473217   3.0426540508
H    4.8614556772  -3.4832676312   0.7924348732
H    5.0779223336  -2.1462028258   2.8649551346
H   -5.8079426255  -2.1987099636  -0.2038468770
H   -5.2646936472  -2.1502640220   1.4763590909
H   -3.0691961002   3.4846629972  -0.2877315250
H    1.9748054365   3.8543294585   0.9284989965
H    2.0376827241   3.5105638340   2.6750909017
H    3.4430652201   4.2223202212   1.8550964337
H   -7.4435558292  -1.1115743067   2.1540183004
H   -7.9897120617  -1.1623325970   0.4690349545
H   -7.6786691591  -2.6576935925   1.3450625751
H   -0.8015693775   2.8254666729  -1.8913891652
H   -0.2904612881   2.8938537053  -0.1958557093
H   -1.0509653485   4.2909115440  -0.9496101296
H   -1.6977544124  -2.6229430915  -0.5341040338
*