! 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    1.7212642354  -0.8107107293   1.5544211425
O    1.7259636288   0.4372369520   2.2835693947
O    2.1297937252  -2.0252916593   2.2216592729
O    2.2859631246   2.5666424726  -1.6021126861
O    0.7514435067   1.6645015872  -0.2396501782
O    0.6221467902  -2.8344826779  -0.2401948013
O   -3.0582042833   1.9073963552   1.6093892587
O   -5.6642771385  -0.5227362771  -1.3632580963
N    3.6840286709  -1.4496828790  -0.2811111458
N    0.1790300806  -0.9797500470   0.9899839921
N    4.3173748403  -0.9894034671  -1.3501038482
N   -1.4351023682  -1.9186031858  -0.3902542108
N   -2.2234591071   0.0132824687   0.6343955059
N   -3.5465508797  -1.2313365291  -0.8727399084
C    2.7026516332  -0.6126039479   0.1041708090
C    2.7143619387   0.4630803966  -0.7729740007
C    3.7517478625   0.1589962908  -1.6589063436
C    4.1100948042  -2.7228511473   0.2757248385
C    1.8081699195   1.6134968926  -0.8202272868
C   -0.1572306680  -1.9674553674   0.1008723404
C    1.4934814454   3.7552479652  -1.7920222674
C   -2.4417600894  -0.9947549432  -0.1910645836
C    1.6143922477   4.7149642296  -0.6320881902
C   -3.2189949290   0.8808625083   0.7928229738
C   -4.5287302150  -0.3561984130  -0.7065993363
C   -4.4274977126   0.7475438273   0.1315184374
C   -1.8163867942   2.0610933459   2.2958206249
C   -5.8023339046  -1.6409611193  -2.2377521208
H    4.0945647049   0.7243754132  -2.5099848605
H   -0.4888667797  -0.2053816939   1.1202688440
H    4.8627999128  -3.1190550768  -0.3964311844
H    3.2775627689  -3.4161793619   0.3275779053
H    4.5484229302  -2.5906235769   1.2602198094
H    0.4543548848   3.4832159397  -1.9805692564
H    1.8931639602   4.2003391693  -2.7007373421
H    1.0782109128   5.6314030162  -0.8795531707
H    1.1827581454   4.3161427085   0.2846438407
H    2.6543246452   4.9807009546  -0.4424905706
H   -5.2357604712   1.4524529492   0.2586438265
H   -1.6016574381   1.2067753163   2.9379060774
H   -0.9929637304   2.2208048941   1.6007898908
H   -1.9322763482   2.9455465195   2.9156482003
H   -6.8010986867  -1.5612408401  -2.6575846248
H   -5.0715320900  -1.6139811724  -3.0452633553
H   -5.7138587557  -2.5852110877  -1.7016040873
H   -1.6572234962  -2.6636603013  -1.0375515981
*