! 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   -1.2326362732   1.5917327472  -0.7200074167
O   -0.8510511832   1.3011253074  -2.0910499150
O   -1.5949609252   2.9456989668  -0.3572002889
O   -0.5430856556  -1.4898968679  -1.1866904028
O   -0.8540304246   1.5085332119   2.2118554895
O   -1.9830625781  -1.7592800446  -2.8779330956
N    0.0754057034   1.1115203862   0.1763016310
N    1.2476430982   0.6865756813   2.1261006915
N    2.5113580464   0.1677262602   0.2393440157
N    3.3501730279  -0.1352828338   2.4277691022
C   -2.5758982854   0.5222874305  -0.2708995367
C   -2.7193934282  -0.7335634824  -0.8637593573
C   -3.5520782006   1.0305714851   0.5721905378
C   -3.8681969373  -1.4664525267  -0.6002367827
C   -4.6788071615   0.2715122920   0.8482171095
C   -4.8376413268  -0.9719812993   0.2601308257
C    0.0885502129   1.1331166940   1.5431701072
C   -1.7148814913  -1.3595096936  -1.7735194408
C    2.4182233470   0.2194541835   1.5580567360
C    3.6551095095  -0.2826839799  -0.2801379612
C    4.4943793726  -0.5873756069   1.9227047194
C    4.6895272553  -0.6756132107   0.5487891266
C    3.7624411057  -0.3540299135  -1.7648565379
C    5.5710007149  -0.9867196335   2.8723909263
C    0.5195675953  -2.0652712985  -1.9517955252
H   -3.4508698255   2.0139740693   1.0060754645
H   -4.0022352842  -2.4369702275  -1.0586321260
H   -5.4367404822   0.6641661049   1.5111708886
H   -5.7215076742  -1.5606392454   0.4626087114
H    1.2388442507   0.7000628288   3.1371828189
H    5.6216606584  -1.0409135320   0.1410554534
H    2.9417076651   0.1719172862  -2.2476696407
H    4.7031406691   0.0765593233  -2.1064034765
H    3.7483829011  -1.3934772692  -2.0971021335
H    6.4177033764  -0.3033165247   2.7897144121
H    5.2199954473  -0.9755058381   3.9011665388
H    5.9431672624  -1.9838615973   2.6373452663
H    0.7826601437  -1.4301253375  -2.7969372935
H    0.2575042264  -3.0593709816  -2.3106681688
H    1.3626557510  -2.1451568996  -1.2735294442
H    0.9130062927   0.7355568236  -0.3023032311
*