! 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   -1.7229690979  -1.7746785910   0.0200494187
S   -3.5246059925   2.0923328123   0.3123573007
O   -1.4490019416  -2.1801421808   1.3819627187
O   -2.3986914466  -2.6963939566  -0.8680833982
O   -1.1287063221   2.5486923933   1.6979195105
O   -1.0566744915  -0.5882743880  -2.5828372272
O   -0.1946942683   0.5166509770   1.5689934064
O    3.5300855945  -1.1894982162   1.6828570783
N   -0.2400893422  -1.3836603652  -0.6201296531
N    1.1036060363  -0.1691535491  -2.0834665043
N    3.2009839553   0.6717790040  -1.7924831774
N    2.2740799871  -0.7439859546  -0.1615685035
N    4.4230850111   0.1527481575   0.1506469263
C   -2.6490755237  -0.2699150689  -0.0134427538
C   -2.3056783201   0.9223242614   0.5805516543
C   -3.8946380512  -0.2284163878  -0.6780567340
C   -4.4790640289   0.9976291971  -0.5689971390
C   -0.1325326972  -0.7145525704  -1.8096618112
C   -1.0938203283   1.2817253495   1.3292315058
C    2.2299569202  -0.0836632158  -1.3089609161
C    4.2822726327   0.7578006206  -1.0210024427
C    3.3903783642  -0.5845726684   0.5285849446
C    5.4172058605   1.5715381249  -1.5241697645
C    0.0018076316   3.0575281268   2.4140470493
C    2.4623431355  -2.0017764549   2.1771863832
H   -4.3392058457  -1.0553274540  -1.2085385127
H    0.5655042640  -1.3531791773   0.0183150479
H   -5.4293420502   1.3043225850  -0.9783931473
H    5.0647219607   2.4286441833  -2.0933636615
H    6.0553747236   1.9075620691  -0.7113305914
H    6.0247300262   0.9609021538  -2.1960815128
H    0.9057636903   2.9992297257   1.8087342054
H   -0.2257523191   4.0975948479   2.6246390675
H    0.1511358122   2.5210979811   3.3499893366
H    1.5734371152  -1.4050493230   2.3771435215
H    2.8246038712  -2.4232405071   3.1098057456
H    2.2234146835  -2.8110606681   1.4882376089
H    1.1463588093   0.3349139166  -2.9603456760
*