! 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   -2.0870233879   2.2387290223   0.6459294854
O   -1.9920381812  -1.3913083108  -0.0257690195
O   -3.1452674585   2.4319796740   1.6021255969
O   -1.4575376598   3.3549771943  -0.0178271604
O   -1.9790723364   0.1792338646   2.8944089427
O    2.7230164579   0.9254579705  -1.1583908175
O    3.9150178189  -2.7405145563   1.4270328678
N   -2.6710030193   1.2168318214  -0.5193163105
N   -0.8160169724   1.4484696701   1.3856844187
N    0.1615143183  -0.3651508430   2.4512931787
N    1.4591731966   0.3371517840   0.6558007808
N    2.0569398620  -1.5274921284   1.9733969175
C   -0.0600718289  -2.3291329186  -0.9897309327
C   -0.5329538735  -3.7455744716  -1.2773705996
C    0.0394527096  -3.4108465480   0.0456628124
C   -1.1184025407  -1.3028103467  -0.8759564732
C   -1.1210306910  -0.1868969880  -1.8608745610
C   -1.8723535858   0.9886367947  -1.6710977290
C   -0.3901393414  -0.3172414331  -3.0448733291
C   -1.8640494868   1.9826404326  -2.6412302755
C   -0.3789772161   0.6799186558  -4.0030396863
C   -1.1156440361   1.8359682081  -3.7968825645
C   -0.9667097244   0.4041711575   2.2699109339
C    1.2726636838  -0.5173144193   1.6486285997
C    2.5054023415   0.1169377817  -0.1352896172
C    3.0965454942  -1.7327668589   1.1775015081
C    3.3771360161  -0.9376494884   0.0714521412
C    1.8781740285   2.0593339103  -1.3409308822
C    3.6480773880  -3.5925237176   2.5390884971
H    0.8606394282  -2.0379566979  -1.4759315105
H   -1.6014639413  -3.9010764490  -1.3515429045
H    0.0597138658  -4.3139364351  -1.9810337555
H    1.0380886817  -3.7611043004   0.2687982988
H   -0.6254369352  -3.3595682413   0.8969151537
H    0.1694641938  -1.2215332798  -3.2366767991
H   -2.4689804304   2.8666414761  -2.4988371696
H   -3.0389970215   0.3605087845  -0.1065858566
H    0.1941674859   0.5487407186  -4.9101403011
H   -1.1246453695   2.6189682853  -4.5426604529
H    0.0594773128  -1.0724680143   3.1676360734
H    4.2235290348  -1.1222056453  -0.5733234995
H    1.9435433282   2.7467510993  -0.4972273484
H    0.8403797797   1.7710125195  -1.5016059663
H    2.2439004865   2.5590278477  -2.2330566896
H    2.6841646423  -4.0920237235   2.4435031147
H    3.6797619022  -3.0477255670   3.4819052607
H    4.4379256633  -4.3382379971   2.5313934076
H    0.0766051801   1.4592878225   0.8678702572
*