! 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   -2.1049155691  -0.5202414880   0.0528661630
O   -0.5730938721  -0.6437063146   0.6351428730
O   -2.0166344360  -0.0837580060  -1.3186142735
O   -2.8986995801   0.2089643317   1.0084455856
N    2.0307625357   2.4248591805   0.3384474012
N   -0.1833762697   1.6005353360   0.4492253642
N   -2.5339506526  -2.0896768381   0.0935545447
N    0.2368042811   3.8499588166   0.2739317512
C    2.1492000653  -1.3468135115   0.6040781411
C    2.1814096318  -2.0154501419  -0.7714265040
C    1.6586704456   0.0696768603   0.5491343226
C    2.6140069381  -3.4732455687  -0.7028674268
C    2.4963617547   1.1862335447   0.4395645419
C    0.3118832756   0.3946560913   0.5337740503
C    2.6293383022  -4.1456870731  -2.0664985420
C    0.7046615170   2.5904540660   0.3456137785
C    3.9815989476   1.0202895592   0.4228626925
C   -1.1555465806   4.1710670323   0.0413570301
C   -2.7476573132  -2.6794705786   1.4150432911
C   -1.8317138649  -2.9823490025  -0.8276503274
C   -1.6309389929   3.8968908252  -1.3755824965
H    1.5211228288  -1.9361606096   1.2762899024
H    3.1495332730  -1.3747400830   1.0408599161
H    2.8582885354  -1.4616200368  -1.4301272535
H    1.1915363688  -1.9511897673  -1.2343501084
H    3.6080598308  -3.5356414584  -0.2502725057
H    1.9409711473  -4.0185033943  -0.0336631524
H    1.6385258598  -4.1344478582  -2.5249893374
H    3.3128295805  -3.6399476772  -2.7510460987
H    2.9461302077  -5.1869459396  -1.9960784503
H    4.4732323592   1.9738424618   0.2475553670
H    4.2962752887   0.3232096356  -0.3547919163
H    4.3418419760   0.6211814438   1.3727640685
H    0.9188549302   4.5565517124   0.0521110672
H   -1.7712819641   3.6220410560   0.7527236589
H   -1.2772404396   5.2275771499   0.2760261164
H   -3.3400636047  -2.0262467804   2.0475308366
H   -1.8099618774  -2.9209464691   1.9193079444
H   -3.3099701640  -3.5996021658   1.2751863157
H   -2.4354255008  -3.8796291718  -0.9410970311
H   -1.7249731463  -2.5334520595  -1.8100653553
H   -0.8491198062  -3.2753337813  -0.4507494977
H   -2.6728354988   4.2008660587  -1.4848670221
H   -1.5676775655   2.8364337784  -1.6181372508
H   -1.0436783640   4.4546012994  -2.1059803252
*