! 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   -1.5355588313   1.5685540906   1.1902208602
O   -1.0032103081   1.1071970988   2.4532164147
O   -2.1128399365   2.8897402307   1.0997571902
O   -1.4863330029   1.9808859997  -1.7080181766
O    3.7383612158   0.0439840603   1.1780104456
O    4.7415370487  -0.1823558136  -3.3475740179
N   -3.9442287819   0.6852863432   0.1520350537
N   -0.2735018176   1.4322826845   0.1293606699
N   -4.6386989812  -0.4136853543  -0.0780202314
N   -1.6879400460  -3.0630881582   1.5618893343
N   -0.2267405912  -1.4919922525   1.0807793562
N   -0.4558515945  -3.4386388232   1.7691796277
N    0.6530216421   1.3242130837  -1.9978113294
N    0.4279797001  -2.5257160595   1.4950765868
N    2.1883130938   0.6847867888  -0.3760247440
N    2.6922507141   0.5813437523  -2.6789339463
C   -2.7150565440   0.3930609930   0.6325727741
C   -2.6214027587  -0.9874389579   0.7143274536
C   -3.8644508041  -1.4284992895   0.2515430132
C   -1.5222512843  -1.8289857010   1.1279608627
C   -4.5632046297   1.9701302874  -0.1190913603
C   -0.4387998363   1.6082096415  -1.2186478167
C    1.9001420523   0.8407098611  -1.6552790453
C   -0.1031430601  -4.7464756677   2.2741109803
C    3.3972424478   0.2137898900  -0.0879480149
C    3.8933307150   0.1086323894  -2.3755769135
C    4.3193225789  -0.1032144493  -1.0697774180
C    2.8061696842   0.3969379764   2.1993114725
C    4.3385827956   0.0077363363  -4.7016793123
H   -4.2086824568  -2.4436731972   0.1380313177
H    0.5959113253   0.9824797641   0.4523456956
H   -5.4970927796   1.7661283397  -0.6303962448
H   -3.9334821097   2.5747922152  -0.7616770172
H   -4.7745762569   2.5037428772   0.8032055213
H    0.9779881928  -4.8127187839   2.3199563488
H   -0.4889205892  -5.5117077832   1.6070985350
H   -0.5206495918  -4.8804228279   3.2679056087
H    5.3012729455  -0.4880020107  -0.8374830078
H    3.3139143455   0.2019523930   3.1395496252
H    1.9063945565  -0.2150630661   2.1498049281
H    2.5384498884   1.4525562183   2.1536496589
H    5.1840719193  -0.3104202531  -5.3050587048
H    4.1203117061   1.0535932390  -4.9148082323
H    3.4708241464  -0.6008284514  -4.9536556560
H    0.4962132696   1.4415545103  -2.9901732261
*