! 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   -2.5381465345  -0.1597659823   1.0717685932
O   -0.6176778412   0.8864104578  -1.9961748480
N   -1.8443074843  -0.3071631649  -0.4671294564
C    0.9655391462  -1.5070171974   0.9293785430
C    0.5998870093  -2.1207275851  -0.4207212740
C    2.3479485780  -0.8614840546   0.9576844017
C   -0.8507473115  -2.6044196059  -0.5127597114
C    2.3974022431   0.4995303586   0.2729838013
C   -1.8179082889  -1.6017998244  -1.1278322687
C    3.7822273088   1.1324273814   0.2889936829
C    3.8021536797   2.5184886976  -0.3370944329
C   -1.1842220671   0.8119936748  -0.9082593900
C   -1.2994911313   1.8502096185   0.1029106930
C   -1.9842448092   1.4564906689   1.1880801641
H    0.9132814520  -2.2952855796   1.6863085917
H    0.2239764357  -0.7615734452   1.2314184997
H    1.2696752793  -2.9669340642  -0.5949906728
H    0.8010129339  -1.4157052103  -1.2320878154
H    3.0782715931  -1.5359934965   0.4963661072
H    2.6668553220  -0.7396318871   1.9973705680
H   -1.2071632017  -2.9139542757   0.4748921487
H   -0.9121170868  -3.4968668225  -1.1395090617
H    1.6890379891   1.1700387691   0.7728442984
H    2.0503783012   0.4200327095  -0.7620753349
H   -2.8300757557  -2.0092567338  -1.1397442391
H   -1.5483020604  -1.4087212826  -2.1652600439
H    4.1419656713   1.1930147947   1.3209496678
H    4.4856643867   0.4811567770  -0.2387011485
H    4.8013936759   2.9556194993  -0.3188894993
H    3.4760093755   2.4881495817  -1.3784774180
H    3.1356622252   3.2009358325   0.1940811678
H   -0.8686589625   2.8310332316  -0.0280691750
H   -2.2125505883   2.0339433370   2.0718374669
*