! 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   -1.8107289812  -1.4435262206   0.0516357539
O   -0.5862622119  -0.8522032864  -0.8711548966
O   -1.5230275003  -1.1323043699   1.4307791434
O   -1.8722955284  -2.8133304178  -0.3955527782
N    1.8939553694   2.1174685320   0.2815786688
N   -0.2846514963   1.2529032005  -0.0299939056
N   -3.1790264026  -0.6994780535  -0.4089096073
N    0.0552717991   3.3661350298   0.8178247444
C    2.1602321131  -1.4703597304  -0.9137069826
C    2.0519392036  -2.5546114302   0.1659693109
C    1.6225394447  -0.1330067070  -0.4863730879
C    2.9486995214  -2.3376057986   1.3799577345
C    2.4149583699   0.9681593532  -0.1225418468
C    0.2640165743   0.1313116072  -0.4194815030
C    4.4210068050  -2.6043392892   1.1019537869
C    0.5616699011   2.2164064346   0.3387403918
C    3.9075393884   0.9019916800  -0.1714724731
C   -1.3478253738   3.7135585189   0.7783368615
C   -3.5680207677  -0.8669652387  -1.8087738106
C   -3.4728540664   0.6310278599   0.1176328498
C   -1.8571682175   4.1031929349  -0.5987378371
H    3.2004482515  -1.3662754197  -1.2253688646
H    1.6273710024  -1.8103879462  -1.8037361815
H    2.2935679289  -3.5193987903  -0.2897286573
H    1.0139671655  -2.6355152521   0.4944189511
H    2.8140983795  -1.3216261806   1.7642342343
H    2.6190226529  -3.0007909324   2.1832863867
H    4.5822969619  -3.6501695617   0.8339237298
H    4.8082151519  -1.9987426246   0.2808655346
H    5.0357232070  -2.3914770305   1.9772554090
H    4.2667116770   0.5440400416  -1.1362122335
H    4.2943936911   0.2206738304   0.5875681418
H    4.3371486958   1.8832482847   0.0126249103
H    0.7185076434   4.1094195006   0.9623005272
H   -1.9304638473   2.8838107724   1.1769078381
H   -1.4860542554   4.5433536086   1.4697175745
H   -3.4478043575  -1.8952207259  -2.1350284784
H   -3.0066155305  -0.2065038968  -2.4719783185
H   -4.6235593431  -0.6182257193  -1.8873784838
H   -2.9779210841   1.4145820096  -0.4543431509
H   -4.5497233862   0.7708660745   0.0511227673
H   -3.1916756526   0.7117093721   1.1619028865
H   -1.7197522742   3.2992875616  -1.3214655373
H   -1.3419508839   4.9876793528  -0.9744695008
H   -2.9224041021   4.3329671122  -0.5526029089
*