! 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    2.1743680418   1.7495554765  -0.0013576444
O    2.5013132452   0.9217902372  -1.3491153100
O    0.6282084455  -1.0039438650  -1.5823614298
O    2.7887348616   1.0932228815   1.1232268087
O    2.4697162355   3.1105675504  -0.3458248286
O   -1.0726348495  -1.5516077656   2.8268978411
O   -5.3336319909  -0.3179664592   1.4531748757
O   -0.1106739809   2.7375312812  -1.6109321079
N    0.5589291461   1.5538769181   0.2207333420
N   -1.6822030280   1.7463323744  -0.3323472639
N   -1.3483386985   0.1230414818   1.2962826763
N   -3.5083043419   0.7357421978   0.5698821823
C    2.8688384871  -0.4180646941  -1.2328276250
C    1.8906446891  -1.4064822420  -1.3708881196
C    4.1996621553  -0.7275923116  -1.0385813986
C    2.3003966049  -2.7368661529  -1.2911820214
C    4.5948816685  -2.0553076441  -0.9749882847
C    3.6383232462  -3.0502469009  -1.0946727947
C   -0.3323505253  -2.0029068793  -1.9285049384
C   -0.3824704746   2.0485199867  -0.6538794174
C   -2.1921506415   0.8252197808   0.5594790447
C   -1.6082094734  -1.3318570715  -2.3638872295
C   -1.8771220853  -0.7953223633   2.1003704191
C   -4.0223426205  -0.1704569910   1.3909300199
C   -3.2430120087  -0.9935784358   2.1962707584
C    0.3374838963  -1.4069828355   2.6730707538
C   -6.1639090091   0.4977137193   0.6282090477
H    4.9272150715   0.0689631006  -0.9548908314
H    1.5853304344  -3.5416922443  -1.3827815557
H    5.6365221366  -2.3033358704  -0.8292989822
H    3.9282881310  -4.0908256420  -1.0405420258
H   -0.5161018392  -2.6565060366  -1.0702615847
H    0.0567930667  -2.6208035526  -2.7425287706
H    0.2325391178   0.8398607207   0.8937500499
H   -2.3677541533   2.1869656929  -0.9320474037
H   -2.0899380209  -0.7917929945  -1.5520473373
H   -1.4408454017  -0.6436650442  -3.1918948785
H   -2.3065936097  -2.0975901573  -2.7003000453
H   -3.6736483684  -1.7396237159   2.8473468947
H    0.6531702811  -1.6053175915   1.6473867404
H    0.6788611375  -0.4196037045   2.9842455962
H    0.7824964596  -2.1531595978   3.3247238556
H   -7.1831432958   0.1953820323   0.8509988943
H   -6.0455284340   1.5556678442   0.8590670877
H   -5.9648444308   0.3338567662  -0.4302299392
*