! 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    2.1000867271   1.7779400499  -0.3669614637
O    2.1107166801   0.7567519665  -1.6165896521
O    0.3883846912  -1.2085985331  -1.1668396970
O    3.3437664788   1.6723456964   0.3435063210
O    1.6592468125   3.0111135748  -0.9582690422
O   -4.8385378452  -0.9758398379   2.0330136620
O   -3.1806706860   2.6425105649  -0.3527001304
O    1.8998814851  -0.4027740838   1.7378741890
N    0.8563240799   1.2782770176   0.5842464820
N   -0.3422105816  -0.2279385463   1.8742718829
N   -2.5845429042  -0.6023374069   1.9662669070
N   -1.7497033823   1.2317932217   0.7390776922
C    2.6017343117  -0.5385770640  -1.4528094641
C    1.6788215724  -1.5699238086  -1.2562353580
C    3.9567283233  -0.7761603743  -1.5510440574
C    2.1679834220  -2.8675942586  -1.1449090268
C    4.4310406566  -2.0757459544  -1.4418630669
C    3.5326112284  -3.1099050278  -1.2354366106
C   -0.6213797581  -2.2129937129  -1.0756193051
C    0.8880980831   0.1716899841   1.4098946702
C   -1.6131903323   0.1581984324   1.4992210116
C   -0.8869360394  -2.9062397810  -2.3934110361
C   -3.8152360364  -0.2507023204   1.6178509301
C   -2.9903971382   1.5767415671   0.4036809453
C   -4.0934645072   0.8553292480   0.8232914166
C   -4.5912899539  -2.1453602771   2.8104898859
C   -2.0494505740   3.3958742596  -0.7858380590
H    4.6365660007   0.0470090321  -1.7256094726
H    1.5004933382  -3.7030094967  -0.9869832398
H    5.4908685183  -2.2721595352  -1.5205741786
H    3.8885310087  -4.1275315965  -1.1479328088
H   -1.5163502086  -1.6773473273  -0.7618346476
H   -0.3816302560  -2.9284747537  -0.2844715869
H   -0.0903209280   1.6251184001   0.3421409060
H   -0.3058248729  -1.0334399831   2.4855912244
H   -1.7144949327  -3.6039016748  -2.2630553514
H   -1.1728449977  -2.1883471720  -3.1619253927
H   -0.0321323059  -3.4760952650  -2.7567589929
H   -5.1010364672   1.1303910545   0.5488092567
H   -3.9916313422  -2.8720349573   2.2632783516
H   -4.1001818311  -1.9075740411   3.7531728069
H   -5.5692039981  -2.5718073517   3.0149743896
H   -1.4000510984   2.8070769107  -1.4341449513
H   -2.4518854954   4.2274160718  -1.3570527476
H   -1.4810065095   3.7895916309   0.0565777921
*