! 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    1.8397442603   0.8658377788   1.8427825100
O    1.9287845166   2.2397317210   1.4058409128
O    2.1679378142   0.4848886630   3.1947617971
O   -0.0121980704  -1.3056458405  -1.2264821033
O    0.4338497600  -1.6879780394   2.2056102357
O   -5.4936098745  -0.5290960041  -0.8503368166
O   -2.5908553493   3.0786326628  -0.5186182568
N    2.7835912978  -0.0455312848   0.8605859886
N    1.6529293744  -2.7609397380  -0.7302291739
N    0.2527448318   0.4715646097   1.5368875272
N   -1.5534228371  -0.9810815839   1.3995798588
N   -3.5124194527  -0.7670707674   0.2655244393
N   -2.0466492159   1.0738281152   0.4353653873
C    2.8770255155   0.2384054043  -0.5288731070
C    2.1786977944  -0.5060612830  -1.4783007639
C    1.1821606331  -1.5666159873  -1.1133437777
C    3.7154644225   1.2704871084  -0.9336562149
C    2.3297985722  -0.2009680130  -2.8271237434
C    3.8569167914   1.5678314029  -2.2785261829
C    3.1669207011   0.8272998590  -3.2279236575
C    0.7515884636  -3.8131055000  -0.3065147753
C    3.0577693889  -3.0901348435  -0.6130807545
C   -0.2367689942  -0.7897679621   1.7358575425
C   -2.3967616950  -0.1812579359   0.6594815339
C   -4.3551473859  -0.0093548500  -0.4219830391
C   -2.8985408958   1.8179649352  -0.2616021829
C   -4.1042758427   1.3233467766  -0.7265072234
C   -5.7777088119  -1.8988716070  -0.5748076266
C   -1.3411067273   3.5907768938  -0.0612388109
H    2.8884656461  -1.0054284982   1.1716372976
H    4.2692167469   1.8287184832  -0.1916739207
H    1.7927143887  -0.7778381234  -3.5689416573
H    4.5142264573   2.3701864567  -2.5842551335
H    3.2808933453   1.0479409993  -4.2804842885
H   -0.3621057169   1.1565062682   1.0760725006
H    1.0007401700  -4.1352514423   0.7043667060
H    0.8407069672  -4.6742155464  -0.9701588551
H   -0.2777583554  -3.4725877426  -0.3192581068
H    3.2439456626  -4.0566401987  -1.0815548949
H    3.6900711492  -2.3620437613  -1.1123758029
H    3.3646054662  -3.1683281289   0.4326506378
H   -4.7993342118   1.9292518553  -1.2886543784
H   -5.0393582227  -2.5616200033  -1.0246728406
H   -6.7489437522  -2.0910396462  -1.0219129664
H   -5.8322371631  -2.0928408772   0.4958027783
H   -1.3208823750   4.6330621242  -0.3663742408
H   -0.5013593818   3.0738171022  -0.5270289004
H   -1.2547527615   3.5388151822   1.0239701736
H   -1.8693232872  -1.9345767653   1.5173262035
*