! 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   -1.8832326828   0.8136039483   0.7277338333
O   -2.8972931660  -3.0668398744  -0.6710399438
O   -2.0038834431  -0.5596154009   1.1568977824
O   -2.5575193614   1.8814987952   1.4237521890
O   -0.2665844248   3.1517437532  -0.1200902330
O    2.5860765286  -1.9783486422   2.0714526277
O    6.0485149217   0.9835981607   1.1936561961
N   -2.3551546386   0.9204482631  -0.8461868735
N   -0.2373572188   1.0584371972   0.7587246485
N    1.7313962698   2.2198627721   0.3755436326
N    2.1382676368   0.0975296879   1.2265654257
N    3.8890937137   1.6139750857   0.7795289533
C   -4.3960396962  -1.2629701770  -0.9318506574
C   -5.0975768069  -1.3795248710   0.4003797021
C   -5.6271402078  -2.1227366534  -0.7625169943
C   -3.0954303741  -1.9431190030  -1.0932591331
C   -2.0318060928  -1.2658958855  -1.8979085150
C   -1.7197141304   0.0923814800  -1.8075773819
C   -1.3357849511  -2.0483281573  -2.8186746420
C   -0.7663910864   0.6520097077  -2.6499341931
C   -0.3991718920  -1.4876149646  -3.6702967824
C   -0.1221132228  -0.1303168215  -3.5934401494
C    0.3592334768   2.2040448983   0.3139362807
C    2.6184828869   1.2592636618   0.8180069467
C    3.0198696747  -0.8031454728   1.6490806501
C    4.7568314020   0.7040151834   1.2016246813
C    4.3797540203  -0.5524041277   1.6620900564
C    1.1846488106  -2.2430872623   2.0558203504
C    6.4842692309   2.2588940980   0.7294788748
H   -4.5227974279  -0.3321885912  -1.4653091402
H   -4.5841259464  -1.9354847665   1.1734597136
H   -5.6208823735  -0.4982273275   0.7456430182
H   -6.5268103117  -1.7628013640  -1.2431850581
H   -5.4928101469  -3.1960786569  -0.7918344178
H   -1.5587625695  -3.1042733431  -2.8928118044
H   -0.5314255920   1.7058695594  -2.5691341697
H   -2.4804110539   1.8867631313  -1.1349653158
H    0.1092580602  -2.1078726301  -4.3955584050
H    0.6053194219   0.3195863728  -4.2550908823
H    2.1527284924   3.0835700281   0.0598728017
H    5.0990446984  -1.2813964065   2.0048872373
H    1.0715259220  -3.2531998432   2.4387464541
H    0.7792974500  -2.2042681284   1.0443804086
H    0.6383028997  -1.5583112341   2.7046184079
H    6.0761518595   3.0692656048   1.3322687427
H    6.2223730099   2.4180930111  -0.3159250450
H    7.5660492888   2.2507343048   0.8284751717
H    0.3790079437   0.2892144726   1.0605094094
*