! 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    1.3265025301  -2.8254230964   0.0378292272
O    1.7994840102  -3.7637177393  -0.9585588160
O    0.7579970819  -3.3223871643   1.2775995886
O    0.9494653826   1.8695306825  -1.0197891688
O    2.8998248233   0.8137550331  -1.2341264684
O    0.9243451006  -1.5798411042  -2.7094726116
O   -2.4740776986   0.2221203961   2.2153822747
O   -3.5027943493   3.2349125107  -1.1622484690
N    0.1099354133  -1.8789919715  -0.5966637881
N   -0.8880376051  -0.3947585679  -2.0676255433
N   -1.7189350274  -0.1334833744   0.0861740576
N   -2.2290638823   1.3964581225  -1.6342654086
C    2.6540289238  -1.6670218263   0.4143387515
C    2.1623537483  -0.5697757244   1.3079094770
C    1.7117809665   0.6715878186   0.8328172994
C    2.0543916789  -0.8418901173   2.6683338079
C    1.1275156100   1.5791220607   1.7151313087
C    1.5047379519   0.0800791467   3.5451838921
C    1.0223349882   1.2869056199   3.0645501013
C    1.9284266596   1.1033967343  -0.5747591547
C    0.1199977307  -1.3085501091  -1.8443928330
C   -1.6419253440   0.3177713742  -1.1534422550
C   -2.3921666970   0.6138192157   0.9558212869
C   -2.9059121883   2.1262997474  -0.7584413860
C   -3.0177469916   1.7909436677   0.5860028873
C    1.0833262123   2.4126707224  -2.3356892310
C   -1.8663614461  -1.0099704534   2.5961173569
C   -3.3649882265   3.6380191860  -2.5225837422
H    3.0649435826  -1.3376356587  -0.5363985494
H    3.4118548294  -2.2788892389   0.9088752322
H    2.4093185773  -1.7903241620   3.0489288547
H   -0.5879142702  -1.5042339664   0.0657746354
H    0.7718536486   2.5337157351   1.3538540379
H    1.4398084065  -0.1537862365   4.5989712447
H    0.5757453348   2.0062457306   3.7368407744
H   -0.8719541780   0.0046941912  -2.9972219387
H   -3.5630280422   2.4013661699   1.2905285835
H    0.1623573824   2.9527257612  -2.5299804064
H    1.9248665090   3.1022734996  -2.3904492356
H    1.2100547238   1.6307184546  -3.0840762335
H   -0.7890396956  -0.9969590597   2.4354158100
H   -2.0569259160  -1.1165542775   3.6601981561
H   -2.3085614278  -1.8552660074   2.0688594359
H   -3.8050652644   2.9123353764  -3.2053970326
H   -3.9026559565   4.5782942216  -2.6049974426
H   -2.3206953951   3.7980499157  -2.7904757926
*