! 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    1.8400662152  -1.3944380367   1.3384579398
O    1.8393876854  -0.5058075351   2.4779372618
O    2.3785709037  -2.7269238167   1.4830212882
O    1.5718488137   2.7919106959  -0.7848259482
O    0.5478698642   1.4526663653   0.6847548720
O    0.7433024026  -2.6721343425  -1.0339497675
O   -2.9433430478   1.0509253523   2.4249578042
O   -5.1528850717   0.5856698283  -1.6289199255
N    3.6782024133  -1.1296022247  -0.7060824567
N    0.2650139434  -1.4795481665   0.8367126068
N    4.1250224695  -0.2860138704  -1.6260281884
N   -1.3022452148  -1.7343861281  -0.8631070998
N   -2.1213557474  -0.3644219269   0.8255487329
N   -3.2320124986  -0.5934220186  -1.2441711620
C    2.6584079723  -0.5978145000  -0.0082085416
C    2.4383856761   0.6781366136  -0.5114979099
C    3.3940505380   0.8036637496  -1.5248533121
C    4.2911481595  -2.4449716746  -0.6238469012
C    1.4213003627   1.6578880917  -0.1233152749
C   -0.0459975768  -2.0094698280  -0.3920655724
C    0.6203328936   3.8432960147  -0.5324497626
C   -2.2573464217  -0.8526815014  -0.3934268882
C    1.0065462453   5.0267436860  -1.3802289558
C   -3.0374930647   0.5141195236   1.2210135640
C   -4.1474377413   0.2718943720  -0.8297743024
C   -4.1016741025   0.8842138424   0.4168151651
C   -1.8770216333   0.6510741195   3.2843834883
C   -5.2270202460  -0.0160587068  -2.9199552442
H    3.5699737061   1.6402113835  -2.1811726125
H   -0.4187633910  -0.8316869013   1.2564693327
H    3.5579701850  -3.2216565330  -0.8157275392
H    4.7570350927  -2.6013031458   0.3437720968
H    5.0544910586  -2.4797096351  -1.3925701870
H    0.6357067530   4.1016458051   0.5275779809
H   -0.3822249428   3.4918620526  -0.7823514418
H    1.9976372775   5.4006439787  -1.1238742871
H    0.9858877628   4.7874762303  -2.4432998831
H    0.2927010986   5.8314245985  -1.2065585144
H   -4.8493064300   1.5933859509   0.7400721466
H   -2.0347891184   1.1881915266   4.2152633021
H   -1.8997879785  -0.4199196351   3.4848235114
H   -0.9062505835   0.9318374741   2.8771465071
H   -4.3571111630   0.2270348422  -3.5288692604
H   -5.3316556044  -1.0984117597  -2.8544121447
H   -6.1158142201   0.4006009255  -3.3852031181
H   -1.4850558066  -2.1096315474  -1.7846652328
*