! 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    1.4795543740   0.0462253449   1.8954762557
S    3.5760983593  -1.5767157499  -1.4006852286
O    1.8780204892   1.3931801454   2.2509840027
O    1.6960182598  -1.0275117356   2.8387344503
O   -4.9309191133  -1.0865929401  -1.2041125120
O    2.3579659992   2.6731986744  -1.6512399026
O   -0.4050934686  -1.9403417235   0.7849994524
O   -2.2820299732   1.8010516321   1.1224930756
O    0.6264140979   2.1335395824  -0.3483721729
N   -0.1641948077   0.1666906665   1.6058863929
N   -2.0927249900  -0.4481631883   0.5004805208
N   -3.8690353294   0.6162210006  -0.0919976366
N   -2.8573146009  -1.3586693094  -0.1933304466
C    2.2085983832  -0.3804777082   0.3572412915
C    2.8307265534  -1.5833472449   0.1442861581
C    2.3475040846   0.5456241366  -0.7324824133
C    3.0816534581   0.0143998292  -1.7459975593
C   -0.8403962062  -0.8301401197   0.9599108811
C    2.9729110433  -2.8075826768   0.9814548936
C   -2.6972901805   0.7944554341   0.5788372200
C   -3.8957110256  -0.6791435493  -0.5237472773
C    1.6807946072   1.8579504790  -0.8648301836
C   -4.8824042926   1.6261465377  -0.3112637265
C   -4.9137141226  -2.4458120857  -1.6566376433
C    1.7536910663   3.9328494720  -1.9618050155
H   -0.5483550498   1.1133049245   1.5988029706
H    3.3222533272   0.4664586239  -2.6956081719
H    3.4312617227  -3.6096285146   0.4070352384
H    3.6054556152  -2.6229794039   1.8470767065
H    2.0073821029  -3.1611987522   1.3317588676
H   -5.0020159840   1.8225702406  -1.3735732167
H   -4.5679724198   2.5417324388   0.1794474089
H   -5.8316160001   1.3116409057   0.1142819211
H   -4.0644018034  -2.6256528244  -2.3144369167
H   -5.8376975443  -2.5852934325  -2.2078904841
H   -4.8823292744  -3.1356568738  -0.8142930964
H    0.8137158821   3.7983749715  -2.4949071514
H    2.4603991197   4.4491950454  -2.6025498927
H    1.5827727029   4.5231528499  -1.0634804932
*