! 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   -2.2245519559   0.5477577474   1.5726530908
O    4.7269415551  -0.4740360287  -0.1855819869
O   -2.9080257503   1.7815327830   1.2360818855
O   -2.2312904329   0.0742108579   2.9390192850
O    1.1887948778   2.3971188512  -0.1070125592
O    0.1140930915  -1.2664987707   1.6276406257
O   -2.0138249199   1.3175295580  -1.4964750395
O   -4.2123831717   1.3957858615  -1.9000918095
N    3.1792884395   1.2132446701  -0.3104723485
N    1.5317637894   0.2076932025   0.6424011853
N   -0.6417050633   0.8148403436   1.1085383643
N    2.5680159552  -0.6983678325   0.6420407425
C   -2.8223444917  -0.7502447464   0.5246740433
C    3.5203690083  -0.0562442173   0.0659203994
C   -3.3032085038  -0.4773732106  -0.7583472333
C    1.8818110453   1.4070934340   0.0505436700
C    0.3056126071  -0.1685522281   1.1704918015
C    5.0564839799  -1.8269501668   0.1960423423
C   -2.9123226743  -2.0228367244   1.0678518637
C    6.4688493554  -2.1077011344  -0.2537188431
C    4.0246205229   2.1719149963  -0.9894779253
C   -3.8836815958  -1.5095676699  -1.4816384392
C   -3.4661501796  -3.0481066671   0.3166578396
C   -3.9527263215  -2.7907627753  -0.9534348567
C   -3.2446789998   0.8571194518  -1.4257266072
C    6.6609015191  -2.0437751543  -1.7611968465
C   -1.8218775106   2.6042784657  -2.0955152604
H   -0.4284952880   1.7020849284   0.6481409716
H    4.3485990277  -2.5117612516  -0.2767267690
H    4.9605592928  -1.9223162940   1.2791676091
H   -2.5672138661  -2.2237675038   2.0709196674
H    7.1578469631  -1.4266027048   0.2513804413
H    6.7098705407  -3.1096100484   0.1084096722
H    3.4708848947   3.0979421953  -1.1068828663
H    4.9174598354   2.3725787337  -0.4033800268
H    4.3052000923   1.8048556641  -1.9734575225
H   -4.2717754010  -1.3166609467  -2.4725121438
H   -3.5264550727  -4.0422992112   0.7361248861
H   -4.3944800261  -3.5854971720  -1.5381352394
H    5.9870834940  -2.7309543837  -2.2758409779
H    6.4816388786  -1.0434605476  -2.1556019105
H    7.6802264869  -2.3202094993  -2.0303018788
H   -2.3678819789   3.3758719833  -1.5543873635
H   -2.1294431414   2.6006272705  -3.1400725292
H   -0.7570351864   2.8034013393  -2.0348483587
*