! 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   -1.5414451121   1.5787862109   1.1906538261
O   -1.0131492273   1.1203281633   2.4568437065
O   -2.1223536873   2.8987397584   1.0951384359
O   -1.4858524390   1.9876077191  -1.7059161560
O    3.7388245486   0.0483755739   1.1849769984
O    4.7263048221  -0.2182324661  -3.3417888131
N   -3.9459123966   0.6861893754   0.1530971516
N   -0.2755472771   1.4471764121   0.1351517954
N   -4.6342049255  -0.4156797737  -0.0823224706
N   -1.6729295130  -3.0598674070   1.5422915438
N   -0.2185906335  -1.4760567882   1.0823113018
N   -0.4396176725  -3.4299526509   1.7524443888
N    0.6513187147   1.3224786625  -1.9920006302
N    0.4401092310  -2.5097508701   1.4905612250
N    2.1875340330   0.6886057906  -0.3685986658
N    2.6843391265   0.5638106164  -2.6722566129
C   -2.7151369866   0.3985888952   0.6324154441
C   -2.6136017384  -0.9818998417   0.7072435045
C   -3.8539650367  -1.4275450553   0.2417338810
C   -1.5122159759  -1.8212059890   1.1198137142
C   -4.5734075234   1.9684029292  -0.1150277087
C   -0.4391705671   1.6149003400  -1.2150570874
C    1.8969713486   0.8355048027  -1.6482516404
C   -0.0801283155  -4.7402483022   2.2473677596
C    3.3943372399   0.2117258626  -0.0810131971
C    3.8834165707   0.0857779559  -2.3692556903
C    4.3115892943  -0.1187790537  -1.0630298580
C    2.8134846526   0.4150770257   2.2076576521
C    4.3195246295  -0.0347383458  -4.6962626174
H   -4.1930099037  -2.4438862562   0.1233203742
H    0.5892450936   0.9922081976   0.4618236511
H   -3.9514670000   2.5753469723  -0.7633137643
H   -4.7807689060   2.5020097854   0.8081287000
H   -5.5099018698   1.7579207100  -0.6190571933
H   -0.4617727361  -5.5021078748   1.5741784226
H   -0.4968701284  -4.8844101952   3.2400349959
H    1.0013200845  -4.8006883031   2.2922652594
H    5.2917994574  -0.5078197035  -0.8303365967
H    1.9089874299  -0.1906037005   2.1659356334
H    2.5536749023   1.4723675883   2.1560730338
H    3.3237532526   0.2221242795   3.1469969020
H    5.1609596263  -0.3623170836  -5.3002257768
H    4.1070304943   1.0110208891  -4.9154176773
H    3.4471027944  -0.6396480921  -4.9405740928
H    0.4918054301   1.4327737416  -2.9847539099
*