! 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    1.8261057539  -1.3597107614   1.3537631680
O    1.8247373012  -0.4578703802   2.4826749242
O    2.3460577373  -2.6969683352   1.5200940246
O    1.6555144979   2.8100683144  -0.8114711712
O    0.5857904006   1.5037807216   0.6563265458
O    0.7346772743  -2.6627717450  -1.0065500428
O   -2.9816162208   1.0823010498   2.4005499080
O   -5.2323887373   0.4752282325  -1.6111998727
N    3.6856326896  -1.1471338399  -0.6771251296
N    0.2556287738  -1.4302465182   0.8376309716
N    4.1582843335  -0.3186034441  -1.5976352015
N   -1.3123602127  -1.7262055192  -0.8537895042
N   -2.1373840426  -0.3341714474   0.8140738457
N   -3.2737951621  -0.6413512252  -1.2316115875
C    2.6690775212  -0.5910076548   0.0064963640
C    2.4781872436   0.6848271074  -0.5082145046
C    3.4470297998   0.7852550536  -1.5117642267
C    4.2739700853  -2.4722952104  -0.5781871167
C    1.4730915662   1.6852681778  -0.1422014655
C   -0.0550508939  -1.9875779979  -0.3783398373
C    0.7209111316   3.8827437652  -0.5893650413
C   -2.2800469252  -0.8554730522  -0.3905502893
C    1.1442476863   5.0453492741  -1.4483154036
C   -3.0757693770   0.5213215031   1.2076738918
C   -4.2070098859   0.2063368614  -0.8211829508
C   -4.1624346412   0.8429251263   0.4131799401
C   -1.8975927743   0.7228001716   3.2554848620
C   -5.3090805697  -0.1555003850  -2.8879868336
H    3.6460305126   1.6137356881  -2.1716874006
H   -0.4278538579  -0.7751098960   1.2460323498
H    3.5262938101  -3.2376665768  -0.7572888032
H    4.7397496305  -2.6238618511   0.3902205867
H    5.0340965326  -2.5321642332  -1.3484770422
H    0.7243201298   4.1563252882   0.4668026605
H   -0.2841766573   3.5476746539  -0.8509077503
H    2.1383601175   5.4034433933  -1.1815007424
H    1.1363734884   4.7895851501  -2.5076383359
H    0.4440250196   5.8667268014  -1.2992582167
H   -4.9267638261   1.5347709176   0.7344126799
H   -0.9373635732   1.0180958402   2.8336063822
H   -2.0585235154   1.2723695176   4.1783596096
H   -1.8938741345  -0.3446224004   3.4752279515
H   -5.3871309554  -1.2383227049  -2.7978299347
H   -6.2135470124   0.2299828493  -3.3497808708
H   -4.4534686326   0.0944315551  -3.5140505547
H   -1.4976572727  -2.1236292506  -1.7653238945
*