! 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   -2.2032466018  -0.4089281461  -1.3850208110
O    4.1614609135   0.1916377654  -0.2306105724
O   -2.1671164268  -1.8577255771  -1.4157057421
O   -2.8938603083   0.3175402005  -2.4262504077
O    1.3916750936   3.7924689732  -0.6208755850
O   -0.9852866878   2.2902523400  -1.2478484099
O   -2.1295867839  -2.8482757528   1.8448480160
O   -0.4114994227  -1.6632409228   1.0426837504
N    3.0602821947   2.2038452014  -0.3322915842
N    1.1247808264   1.4832766026  -0.9456956212
N   -0.5940531241   0.0481053094  -1.3981784226
N    1.9296726099   0.3676558420  -0.8406873122
C   -2.8177673626   0.1176147358   0.1896779443
C    3.0636908616   0.8483109648  -0.4724259362
C   -2.5273285569  -0.6128311690   1.3440941880
C    1.7992342092   2.6551161683  -0.6312561567
C   -0.2246404088   1.3555367371  -1.2033200602
C    4.1131987734  -1.2454128883  -0.3622364183
C   -3.6556355713   1.2204570151   0.2270815725
C    5.4542535713  -1.7969738307   0.0572160276
C    4.1765255693   3.0309550982   0.0707132406
C   -3.0947294730  -0.2082561917   2.5435713085
C   -4.1983976507   1.6210080306   1.4389526447
C   -3.9162085981   0.9100218323   2.5922452982
C   -1.5682556575  -1.7584418046   1.3685977291
C    5.4698217936  -3.3127609443  -0.0719480489
C   -1.2977528263  -4.0080270751   1.9805807456
H    0.0779578896  -0.6831483279  -1.1783845109
H    3.8875639093  -1.4977649360  -1.4007253005
H    3.3118040119  -1.6347085630   0.2698752690
H   -3.8971234477   1.7646570780  -0.6736980783
H    6.2411109995  -1.3638678996  -0.5641364008
H    5.6608771331  -1.5108197322   1.0907502565
H    4.9822887907   2.9698719222  -0.6564392823
H    3.8369775443   4.0603361651   0.1297527701
H    4.5411214442   2.7288856190   1.0492063191
H   -2.8833342263  -0.7550022858   3.4522203420
H   -4.8465557925   2.4850595735   1.4727775779
H   -4.3390441467   1.2188407205   3.5379844700
H    6.4340268273  -3.7152716037   0.2360489899
H    4.7051646479  -3.7765329341   0.5528640889
H    5.2950259543  -3.6290430043  -1.1012707368
H   -0.8962002920  -4.3178989553   1.0162190625
H   -1.9423690141  -4.7887246041   2.3714445178
H   -0.4804426181  -3.8274575941   2.6778147974
*