! 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   -0.0190403486  -3.0653081978  -0.1331988362
O   -0.7749901301  -3.4997261720  -1.3080466109
O   -1.2306315785  -2.3237242609   0.7788142613
O   -0.5738450966   1.4054235183   0.8313640735
O    2.3297392320  -1.7911632058   1.0256548328
O   -0.8817285001   1.2430012689  -3.4165112069
O    1.8947994852   4.4435861423  -1.5185955189
N   -2.6107459062   0.4405413328   0.6289903194
N    0.7856529016  -1.6835109518  -0.6341311226
N   -0.3739063698  -2.6701802024   2.8712420183
N    2.2434981329   0.0823538472  -0.2342495208
N    0.6987660507   0.6301445104  -1.8826836550
N    2.0953902771   2.2538815796  -0.8932799089
C   -0.8418445866  -1.8167802542   1.9892237610
C   -0.9653412551  -0.4470184936   2.2009572785
C   -1.3797076177   0.5344376719   1.1475036741
C   -0.5366079781   0.0334227330   3.4320696517
C   -0.0420995776  -0.8506815304   4.3749430506
C    0.0225809031  -2.1933166009   4.0453394031
C   -3.6347380032  -0.4755164973   1.0843983317
C   -3.0262521675   1.3236164752  -0.4416267175
C    1.8121766479  -1.1717655539   0.1167562797
C    1.6370580020   1.0256753891  -1.0402054031
C    0.0981037047   1.5782869242  -2.5912575596
C    1.4997931982   3.1851837835  -1.6233622918
C    0.4600621922   2.9107585826  -2.5042535428
C   -1.2639832015  -0.1258103114  -3.5137624479
C    2.9475223494   4.7657183399  -0.6125191512
H   -0.5934490645   1.0916412563   3.6501291090
H    0.3756883749  -1.0703716535  -1.3561954460
H    0.4087458613  -2.9158301249   4.7527053019
H   -3.3810467043  -0.9270164895   2.0385566375
H   -4.5647191990   0.0753614569   1.2278034616
H   -3.8202928000  -1.2647586383   0.3557476130
H   -3.8279337477   1.9822651349  -0.1034722597
H   -3.4057864310   0.7397815714  -1.2815087427
H   -2.2010523369   1.9392957799  -0.7814600327
H    2.9788099203   0.4427328599   0.3595086385
H   -0.0264805839   3.6817643142  -3.0832155082
H   -0.4500122757  -0.7470685862  -3.8871059405
H   -2.0853705855  -0.1534216488  -4.2238405146
H   -1.6171775187  -0.5214945992  -2.5602680027
H    2.6872608259   4.5134843404   0.4148334370
H    3.0832631385   5.8406129299  -0.6926703167
H    3.8781204951   4.2673435336  -0.8819068363
H    0.2942434991  -0.5073194354   5.3422543739
*