! 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   -0.1973999572   0.9426196022   1.2922824053
S    5.5031092922   2.8736192304  -0.6171519077
O   -1.1792559593   1.9549352052   0.9475318910
O    0.5036921488   1.0250117452   2.5550631107
O   -1.0162288842   2.5461549508  -2.1734370795
O    4.3043537963   3.7013747780  -0.5345556845
O    5.9367541586   2.4495258224  -1.9433590417
O   -1.6277815711   0.4428154363  -1.7125297518
O    0.7138782724  -1.8361177115   1.6902006962
O   -4.9730162779  -5.3882372722   0.6036943959
O   -5.3051449968  -0.7771842393   0.2186486894
N    5.3877891410   1.4943780935   0.3044535819
N   -1.0458670189  -0.4809789508   1.2175643472
N   -1.2930610364  -2.7864466963   1.2888010819
N   -3.1247187932  -4.0881316084   0.9513358438
N   -3.2990554700  -1.7428534592   0.7475607566
C    0.9964233718   0.8517667025  -0.0134136654
C    3.2881152433   0.5805881171  -0.6791480244
C    4.7283800548   0.3419436853  -0.3105342384
C    2.3157022301   0.5956907839   0.3143116528
C    0.6158746397   1.1181435515  -1.3283060765
C    2.9129129958   0.8398446695  -1.9893631425
C    1.5916442873   1.1125296012  -2.3120158176
C   -0.8064431437   1.3238493121  -1.7369677203
C    6.8172724027   3.7286815267   0.2032586738
C   -0.4619251095  -1.7015685537   1.4194163933
C   -2.6356546135  -2.8622401631   0.9809021265
C   -2.3413268563   2.8670939396  -2.6124143149
C   -4.4129054417  -4.1916170233   0.6560314522
C   -4.5909673203  -1.8638357438   0.4563676145
C   -5.2225643730  -3.0932900238   0.3935859226
C   -4.1755347676  -6.5403158205   0.8659574218
C   -4.6617002177   0.4954638203   0.2457578167
H    5.3019706087   0.0287863059  -1.1802094392
H    4.8030582821  -0.4646490606   0.4170770986
H    2.5974664635   0.4103614805   1.3423100582
H    3.6541794784   0.8318122861  -2.7774084069
H    1.3240444852   1.3126453049  -3.3407646695
H    5.0157811079   1.7108020267   1.2257174313
H   -2.0307198551  -0.4631965537   0.9142678427
H    7.7246485797   3.1326574035   0.1630907552
H    6.5370097870   3.9213780368   1.2370361991
H    6.9669533550   4.6751291469  -0.3139384614
H   -3.0618638491   2.7438304782  -1.8042637712
H   -2.6361609770   2.2551218545  -3.4632884925
H   -2.3097634498   3.9105090373  -2.9088945105
H   -6.2709748634  -3.1917969737   0.1539413633
H   -4.8445482589  -7.3892268124   0.7571282646
H   -3.7727344470  -6.5299774364   1.8781379334
H   -3.3577518348  -6.6362993514   0.1526324167
H   -3.8804986788   0.5607870939  -0.5102719200
H   -5.4371738713   1.2214155577   0.0183533333
H   -4.2485786892   0.7186205782   1.2297065825
H   -0.8395762117  -3.6765915908   1.4464321761
*