! 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   -1.7285215941  -1.8006198032   0.0358895199
S   -3.4680991678   2.1051151833  -0.1067837768
O   -2.4065662852  -2.7321356818   0.9123345133
O   -1.4985117393  -2.1655758129  -1.3462826152
O   -1.0686043700   2.5947079921  -1.4572426424
O   -0.9436968952  -0.6594509005   2.6389177324
O   -0.1430413426   0.5558670661  -1.4033429648
O    3.3815463609  -1.2412652033  -1.8839801884
N   -0.2196757368  -1.4744246858   0.6480515366
N    1.1826285489  -0.2214129853   2.0188786327
N    3.2009283130   0.7273919618   1.5431874970
N    2.2582783600  -0.8230396480   0.0505413379
N    4.3053205567   0.2050924699  -0.4685491322
C   -2.6197154072  -0.2775027144   0.1346479282
C   -2.2607195935   0.9325176757  -0.4140884294
C   -3.8675805895  -0.2457207021   0.7955620157
C   -4.4370062746   0.9908439306   0.7315282084
C   -0.0585077752  -0.7875239616   1.8222232886
C   -1.0427157748   1.3132138879  -1.1434096398
C    2.2488164494  -0.1072796707   1.1645953069
C    4.2172050254   0.8432908573   0.6906832332
C    3.2978012070  -0.6107530942  -0.7376555797
C    5.3357081768   1.7388179708   1.0778525078
C    0.0768122514   3.1368165323  -2.1245765148
C    2.3204729185  -2.1152706563  -2.2770146269
H   -4.3260023459  -1.0863834843   1.2915623639
H    0.5628298025  -1.4536156222  -0.0191822988
H   -5.3859584088   1.2919243601   1.1476868445
H    6.0327337109   1.1850275440   1.7109914947
H    5.8831999413   2.0886986834   0.2068606488
H    4.9780005090   2.5889975698   1.6539297841
H    0.9615473814   3.0732834373  -1.4921829486
H    0.2628048989   2.6282582131  -3.0690928634
H   -0.1581959113   4.1793874457  -2.3138665775
H    2.2020938109  -2.9407682415  -1.5762170684
H    2.6114795957  -2.5096821610  -3.2455872590
H    1.3803006554  -1.5749861169  -2.3808793809
H    1.2616443533   0.3086845387   2.8776983214
*