! 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   -1.0283983009   1.3137725239  -1.4561500530
O   -1.6537252642   1.3020620388  -2.7614951576
O   -0.5765532522   2.5704830432  -0.8883510853
O    0.4137200411   0.6423658888   1.5669496091
O   -0.6903002469  -1.5091535294  -2.2351779132
O   -6.2667431881  -2.3828507131   1.2941035749
O    5.4888676087  -2.8728810334   0.2038331855
O    4.1593219240   1.5728033989   0.3093873735
N    0.3413808292   0.3736615120  -1.4924120909
N   -0.7835341071   2.4092747864   2.3277131686
N   -5.1690424042  -1.4584687923  -0.4939649534
N    1.4383706848  -1.6740676998  -1.5104745098
N    3.4592274367  -2.2762542152  -0.6632269114
N    2.7973968394  -0.0113550463  -0.6218351807
C   -2.1110269887   0.5208905162  -0.2980781344
C   -1.8789508230   0.6432461452   1.0700653806
C   -3.2026120208  -0.1640296906  -0.7951077702
C   -4.0982889207  -0.7781094020   0.0792677857
C   -2.7843360967   0.0319644580   1.9242480938
C   -0.6411687272   1.2619749337   1.6538008007
C   -3.8787848274  -0.6736839079   1.4512575809
C   -1.9195633429   3.2940625198   2.1704913259
C    0.3752816540   3.0095317196   2.9576896049
C    0.2934372584  -0.9655138218  -1.7766758605
C    2.6147819164  -1.2892028566  -0.9007507740
C   -6.1375083046  -2.1889946263   0.1006537800
C    4.5949263107  -1.9371838437  -0.0697836281
C    3.9337970082   0.3101285901  -0.0123397154
C    4.9004025191  -0.6314660181   0.2950197747
C    5.2039706288  -4.2262094390  -0.1434211921
C    3.1447159902   2.5417975788   0.0505393213
H   -3.3700879186  -0.2290569402  -1.8617003758
H   -2.6395498739   0.1006009646   2.9941356323
H   -4.5477848388  -1.1292515406   2.1617948250
H   -5.2222701178  -1.4274711735  -1.5021843566
H   -2.3016224414   3.5952428642   3.1450136274
H   -2.7283815621   2.8203719758   1.6243336119
H   -1.6278642091   4.1933116074   1.6257333363
H    0.9160724146   3.6600621782   2.2666025016
H    0.0450759432   3.6132012791   3.8010860265
H    1.0559198600   2.2497843106   3.3290360459
H    1.3710417260  -2.6601774414  -1.7248791830
H   -6.8254183056  -2.6072012478  -0.6438907279
H    5.8255622844  -0.3701350812   0.7870819787
H    4.3129271970  -4.5941866629   0.3639315758
H    6.0652479459  -4.8000019205   0.1868904967
H    5.0839042140  -4.3493581070  -1.2191826566
H    3.5419781352   3.4869086687   0.4098814679
H    2.2302763492   2.3083413133   0.5946450556
H    2.9312426892   2.6304450787  -1.0147396041
H    1.1804807536   0.7172220817  -1.0022288275
*