! 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    1.8332984806  -2.0763058295   0.4037280078
O    1.6683222239  -2.1510175526   1.8375862852
O    2.4502627540  -3.1776394868  -0.2979326674
O    0.8652514723   2.4933535646   0.5197498692
O    0.3769089183   0.5766716044   1.5635897763
O    1.0137884505  -1.5070006273  -2.3494039281
O   -3.0747617130  -0.7868830340   2.3567439546
O   -4.5179733005   2.1150627513  -0.9641991255
N    3.8824678681  -0.5537677382  -0.6473334442
N    0.3200687969  -1.7949713889  -0.2048168689
N    4.2764057264   0.6940474081  -0.8610921911
N   -1.0128220103  -0.6984254045  -1.7647329960
N   -2.0610963029  -0.7944958194   0.3051445313
N   -2.7715141800   0.6977350833  -1.3800659207
C    2.6963134758  -0.5918589877  -0.0147571775
C    2.2992780243   0.7233334926   0.1900660556
C    3.3349671715   1.4745808274  -0.3749537221
C    4.7251749348  -1.6352701642  -1.1301710077
C    1.0866139206   1.2308020292   0.8371835218
C    0.1603465323  -1.3547079310  -1.5004275391
C   -0.3084382018   3.1271351506   1.0635835280
C   -1.9903596387  -0.2482828537  -0.8946200773
C   -0.3714700229   4.5275370773   0.5133748059
C   -2.9786247251  -0.3014431976   1.1318940215
C   -3.7006460940   1.1610970164  -0.5533837219
C   -3.8536863473   0.7007373404   0.7489829783
C   -2.1598514169  -1.7963950807   2.7800275125
C   -4.3566822275   2.6521672259  -2.2757552934
H    3.4326326661   2.5465637299  -0.4283791891
H   -0.4393606501  -1.5814264573   0.4590208251
H    4.2390460679  -2.1692733150  -1.9406807074
H    4.9779450186  -2.3214173277  -0.3283659075
H    5.6349565347  -1.1781943027  -1.5017190475
H   -0.2507443427   3.1324437552   2.1530339052
H   -1.1947672986   2.5555614930   0.7776039406
H    0.4909629728   5.1196228716   0.8179653720
H   -0.4326342837   4.5312600028  -0.5746740074
H   -1.2652421249   5.0170070470   0.8988191343
H   -4.6034027511   1.0980534563   1.4169373302
H   -2.4529292960  -2.0506776101   3.7945970356
H   -2.2238073987  -2.6888203773   2.1578744713
H   -1.1347036401  -1.4261032831   2.7939358547
H   -4.5070690214   1.8948063119  -3.0440166765
H   -5.1216746565   3.4170249652  -2.3732576828
H   -3.3758768411   3.1087572063  -2.4057589846
H   -1.0726642146  -0.3283654471  -2.7052680081
*