! 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   -3.2024282025  -0.1410688568   0.7024078600
O   -1.1086046407   1.7025437113  -1.8272240076
N   -2.0141837256   0.0815535207  -0.4863539439
C    2.1222720959  -2.4440496001   0.9385112925
C    0.9729182347  -2.2601731551  -0.0589545800
C    3.4213345595  -1.7339470545   0.5654303045
C    0.0218789730  -1.1173306682   0.2816087676
C    3.3336284495  -0.2176599957   0.4488939113
C   -1.0641409837  -0.9782386226  -0.7737569605
C    4.6829034118   0.4275375800   0.1578697030
C    4.6022780439   1.9422718032   0.0453339282
C   -1.9405844766   1.3522953543  -0.9929217878
C   -2.9875536626   2.1577221243  -0.3857075763
C   -3.7096300278   1.4846385089   0.5240323611
H    2.3434190984  -3.5098801529   1.0305201696
H    1.7995530178  -2.1217878240   1.9338904040
H    0.3857039278  -3.1812301368  -0.1085543719
H    1.3802606773  -2.1135388929  -1.0652432136
H    3.7880554054  -2.1432075940  -0.3821682655
H    4.1795019718  -1.9853802781   1.3141739814
H    0.5584302988  -0.1703743690   0.3708520986
H   -0.4345178359  -1.3107869915   1.2574248330
H    2.9242347697   0.1989694046   1.3759536023
H    2.6343156693   0.0591610374  -0.3462901039
H   -1.6129590828  -1.9149020443  -0.8887052157
H   -0.6267803778  -0.7523895386  -1.7460002058
H    5.3923469272   0.1561862635   0.9454969048
H    5.0876819655   0.0133561297  -0.7707008561
H    3.9218387008   2.2444934790  -0.7528852041
H    4.2390095611   2.3895554797   0.9724448148
H    5.5771244115   2.3811315133  -0.1707624537
H   -3.1457164358   3.1921047308  -0.6491019318
H   -4.5361250594   1.8516872142   1.1141676679
*