! 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    1.8715105860  -0.9427215829  -1.4795193694
O    2.2688577188  -2.2428179674  -1.9666160532
O    1.9548666986   0.1974168156  -2.3628766985
O    2.1287364159   2.6243629113   1.5650736871
O    0.9489456342   1.7977244102  -0.1515732316
O    0.6447786789  -2.7118363885   0.4729108282
O   -2.8731551215   1.8471526281  -2.0488424922
O   -5.6262461112  -0.1871657988   1.0832004004
N    3.7172688623  -1.4003252601   0.5234873765
N    0.2982809735  -0.9967990029  -0.9710974241
N    4.2616538037  -0.8602382915   1.6049692842
N   -1.3931751335  -1.7457207614   0.4368794359
N   -2.1043602827   0.0702413053  -0.8290374108
N   -3.5052935671  -0.9757138305   0.7573205854
C    2.7748183366  -0.5972002102  -0.0030819875
C    2.7132562561   0.5389032738   0.7930861211
C    3.6720133155   0.3026653444   1.7833512318
C    4.1769406715  -2.7146669932   0.1070492236
C    1.8312171257   1.7004603802   0.6657658818
C   -0.0999470174  -1.8742874673   0.0051953209
C    1.3240371884   3.8172650210   1.6092620988
C   -2.3723601242  -0.8343998544   0.0954370412
C    0.0246374896   3.5993955184   2.3476074976
C   -3.0789254028   0.9257239855  -1.1241690949
C   -4.4645828501  -0.1115991193   0.4563020073
C   -4.3126396817   0.8868692606  -0.4978751632
C   -1.6089701163   1.9005511273  -2.7085384938
C   -5.8177511487  -1.1997208385   2.0690150627
H    3.9478882271   0.9314463744   2.6140198282
H   -0.3380406057  -0.2260142892  -1.2182389928
H    3.3543517459  -3.4215118147   0.0865266462
H    4.9037936053  -3.0363358371   0.8440065823
H    4.6567181701  -2.6714897336  -0.8658355125
H    1.1524880567   4.1893751431   0.5989628187
H    1.9457075021   4.5414217583   2.1312628414
H   -0.4950540310   4.5541422442   2.4317150151
H   -0.6361364357   2.9067842152   1.8281588041
H    0.1989362098   3.2269199297   3.3568752301
H   -5.1026631109   1.5834452327  -0.7365399824
H   -1.6895865726   2.7090079375  -3.4296166019
H   -0.8038999922   2.1269282911  -2.0110702259
H   -1.3920973226   0.9742190308  -3.2405494471
H   -5.1162079052  -1.0956223160   2.8958400157
H   -6.8292337052  -1.0588263725   2.4392157745
H   -5.7287852208  -2.1985273002   1.6432873041
H   -1.6562596942  -2.4058750977   1.1569381886
*