! 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    0.0634958067  -2.8305192664  -0.0912682678
O   -0.5493023438  -3.3361491445  -1.3202217396
O   -1.2342163458  -1.9408881833   0.5304246554
O   -2.9688944128   1.2591589693   0.5766084209
O    2.7966911985  -2.1155267581   0.7062694986
O   -0.4623585563   1.9128253619  -2.8482353032
O    3.4808301902   4.1446382907  -1.8476882691
N   -4.0672784684  -0.7069713709   0.8301511425
N    0.9882898330  -1.5052111603  -0.5295140030
N   -0.0284421864  -1.6033151767   2.4486801114
N    2.7920981548  -0.0717880152  -0.2515751050
N    1.1314246009   0.9057647357  -1.5539478210
N    3.1392011735   2.0329805899  -1.0398805756
C   -1.0580269017  -1.2814355227   1.7036090998
C   -1.9887499215  -0.2953858163   2.0245451173
C   -3.0605875199   0.1393314123   1.0742982051
C   -1.7822911056   0.3888362664   3.2111993574
C   -0.7100853552   0.0482090090   4.0244122819
C    0.1411430213  -0.9514738448   3.5973001258
C   -4.2248913060  -2.0016283465   1.4587032002
C   -5.0739798093  -0.3923525878  -0.1630213990
C    2.2195180056  -1.2913887234   0.0269323101
C    2.3213670395   0.9980645254  -0.9843952884
C    0.7207735126   1.9555037032  -2.2586803506
C    2.7151833838   3.0716479512  -1.7463252216
C    1.4884348493   3.0973376904  -2.3995425709
C   -1.2789090670   0.7566714317  -2.6791794607
C    4.7409954220   4.1651640738  -1.1807634789
H   -2.4609656702   1.1793218817   3.5041505413
H    0.5945007169  -0.7486200240  -1.1112133896
H    1.0001751467  -1.2400029950   4.1891236338
H   -3.9986049615  -2.8121401981   0.7645429055
H   -3.5954052384  -2.1051739950   2.3379587312
H   -5.2586067489  -2.1156192745   1.7858845823
H   -4.8432142786   0.5390659937  -0.6691925125
H   -6.0562889919  -0.3033116329   0.3033930919
H   -5.1213952431  -1.1894633657  -0.9069034382
H    3.7142425366   0.0537510143   0.1447469698
H    1.1551229467   3.9507889853  -2.9713651607
H   -0.7966210722  -0.1416767843  -3.0651141323
H   -2.1795917425   0.9448205939  -3.2565769908
H   -1.5572972970   0.6129284490  -1.6345988288
H    4.6276496938   4.0680398949  -0.1014484828
H    5.1748434634   5.1348749234  -1.4082981373
H    5.4039080080   3.3819662177  -1.5469942272
H   -0.5339046266   0.5567934774   4.9607605712
*