! 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   -2.2623190770  -1.4785734425  -0.3217349044
O   -1.6696850735   0.8875508410   1.2751297834
O   -2.1179449446  -2.0534257681   1.0031032827
O   -2.7971452430  -2.3028293177  -1.3877282442
O    1.0709420046   1.7438359568   1.6341019669
O   -1.2542580622   0.0944845746  -2.6185299940
O    2.9280757549  -2.0123899668   1.5750749231
O    5.3733815398   0.4451394251  -1.1920174107
N   -0.7115534380  -1.0152570867  -0.7164484928
N    0.8935366337   0.1516994689  -1.9267779983
N    3.1338000000   0.3543487037  -1.5902192137
N    1.8501369660  -0.9704703524  -0.1340071795
N    4.1748971206  -0.8108765176   0.1824915883
C   -3.1967489197   0.0091092718  -0.2556916502
C   -2.8139176360   1.0447915728   0.6091464690
C   -4.3491214142   0.0987888768  -1.0241942453
C   -3.6341569176   2.1675928027   0.6960367289
C   -1.2464592113   1.9130636787   2.1680445666
C   -5.1517241713   1.2215722339  -0.9314978775
C   -4.7881222752   2.2445604457  -0.0680541573
C    0.1316186081   1.5894326436   2.6697607693
C   -0.4249048249  -0.2451163477  -1.8024801795
C    1.9896350786  -0.1694158561  -1.1787873123
C    2.3922099632   1.6824076764   2.1114727442
C    2.9741035163  -1.2440197517   0.5125597518
C    4.1850652657  -0.0073107387  -0.8720967368
C    1.6599207673  -2.4903117515   2.0286853481
C    5.5076842761   1.3298824667  -2.3060582251
H   -4.6236440709  -0.7041711133  -1.6929385581
H   -3.3871028225   2.9876852859   1.3546947589
H    0.0400468217  -1.2076256813  -0.0444656098
H   -1.9308969035   1.9747554964   3.0182872522
H   -1.2375813190   2.8839992234   1.6645495997
H   -6.0506869784   1.2943499564  -1.5263965057
H   -5.4094561098   3.1258811069   0.0166540987
H    0.3395925941   2.2816352932   3.4965172564
H    0.1605664244   0.5753446839   3.0924873770
H    1.0738195397   0.7390326924  -2.7313786192
H    2.6254157181   0.7199584760   2.5814174136
H    3.0666360380   1.8392377050   1.2702330395
H    2.5956649484   2.4647453162   2.8525554398
H    1.1808870413  -3.1234893475   1.2829683139
H    0.9973160766  -1.6679287517   2.3008327508
H    1.8702686180  -3.0807208354   2.9149744022
H    6.5674965911   1.5575549765  -2.3694193074
H    4.9496666753   2.2520391434  -2.1514372384
H    5.1841466431   0.8575546436  -3.2320678741
*