! 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    2.3041671052   1.7916171279  -0.1249452361
O    2.8080455633   0.2577224827  -0.1969436485
O    0.7495112228  -1.3852458932   0.1058476156
O    2.6899123658   2.2053320477   1.1965431159
O    2.7500774684   2.4949391864  -1.2956031228
O   -1.2228556705   0.6313692000   3.6575384098
O   -4.7420608737  -1.2016867683   1.2495855379
O    0.2191397049   1.6534893373  -2.3699078643
N    0.6664374327   1.6823502918  -0.1182160424
N   -1.3833076947   0.9796107527  -0.9364058631
N   -1.2893130605   0.8334996066   1.3812742157
N   -3.0717171310  -0.0960126961   0.1476832640
C    2.4058134390  -0.5122321850  -1.2887942586
C    1.3293806636  -1.3861411933  -1.1054752259
C    3.0812677860  -0.4205303507  -2.4887094134
C    0.9282982762  -2.1580550344  -2.1926851048
C    2.6763231987  -1.2031168644  -3.5591019664
C    1.5967665617  -2.0585058972  -3.4047135273
C   -0.1897283572  -2.4096330131   0.4335914583
C   -0.1251933170   1.4491739394  -1.2301892314
C   -1.9285386013   0.5523160795   0.2584053762
C    0.4620914184  -3.7552763731   0.6597483096
C   -1.8337270059   0.3905387538   2.5111957768
C   -3.6064282328  -0.5278732782   1.2826429054
C   -3.0235044555  -0.3153383696   2.5270041112
C    0.0340602899   1.3060213157   3.6423777769
C   -5.3507889972  -1.4786649723  -0.0103892553
H    3.9254153421   0.2488387614  -2.5835224845
H    0.0940316307  -2.8407592669  -2.1109412905
H    3.2014969416  -1.1421282463  -4.5017314799
H    1.2663997636  -2.6686540979  -4.2343924632
H   -0.9765656250  -2.4694988404  -0.3230232247
H   -0.6552747708  -2.0706629618   1.3583706174
H    0.2250324650   1.4386158575   0.7896352305
H   -1.9508955411   0.7957614807  -1.7535310851
H    1.2133195084  -3.6984535232   1.4472305508
H   -0.3004170301  -4.4674256838   0.9757294833
H    0.9333784090  -4.1565906473  -0.2370704561
H   -3.4657209055  -0.6800129720   3.4422027475
H    0.7906281589   0.7281294138   3.1103567949
H   -0.0469453838   2.3036687759   3.2115770250
H    0.3322500280   1.3949216281   4.6829028691
H   -4.7006882742  -2.0770366116  -0.6477556707
H   -6.2477394695  -2.0469671335   0.2184742964
H   -5.6292143824  -0.5647891781  -0.5334990611
*