! 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   -2.0024543034   0.8003800636  -1.2882655631
O   -2.6496897286   2.0005754756  -1.7679149824
O   -1.8811903778  -0.3440907566  -2.1649529136
O   -1.0296170732   2.7463459561   0.6686346280
O    5.5549601626   1.1359957298   1.1089665843
O    3.0919280511  -1.0358760148  -2.1719801780
N   -3.8239577080   0.9167767246   0.7896089507
N   -0.4512420246   1.1458767886  -0.8315766784
N   -4.2839917418   0.2201917951   1.8122229861
N   -1.7607785636  -3.1822075737   1.1176953811
N   -0.4164934105  -1.7840523554   0.0818521923
N   -0.6313010615  -3.7338330408   0.7662180644
N    1.1375181934   2.1270753853   0.5506036330
N    0.1802703751  -2.9282806451   0.1494170427
N    3.3437171480   1.6465588760   0.8281049300
N    2.0982043852   0.5313401937  -0.8369852045
C   -2.7986320894   0.2751887504   0.1852036585
C   -2.5921092916  -0.9115628161   0.8716918254
C   -3.5598210054  -0.8793452929   1.8800289903
C   -1.6057571798  -1.9492988102   0.6753177335
C   -4.4467429112   2.1926746747   0.4811487673
C   -0.1732295263   2.0535622775   0.1564800844
C    2.2382533372   1.3942105529   0.1525312060
C   -0.2939545636  -5.1184655930   1.0250270583
C    4.4120550325   0.9467722838   0.4712000134
C    3.1782739640  -0.1602604502  -1.1850522755
C    4.3972607049   0.0056681266  -0.5515319069
C    5.6070392600   2.0816184641   2.1753349882
C    1.8452328481  -1.1938208972  -2.8488337677
H   -3.7392108339  -1.6087573822   2.6532484976
H    0.2991170271   0.4972075785  -1.1128210854
H   -5.1320903142   2.4092657884   1.2931558479
H   -5.0061753002   2.1391613597  -0.4484215725
H   -3.7043323987   2.9810267142   0.4242349097
H   -1.1086519858  -5.5709397638   1.5774107994
H    0.6172867262  -5.1675569137   1.6138333749
H   -0.1534024342  -5.6438808674   0.0850677307
H    5.2756792684  -0.5558085478  -0.8332969526
H    6.6271315738   2.0458633327   2.5470619717
H    4.9231046705   1.8185664623   2.9813644623
H    5.3872203509   3.0911146602   1.8298162318
H    1.5174045968  -0.2633328212  -3.3122914765
H    1.0704106275  -1.5675070107  -2.1802392755
H    2.0256656013  -1.9302750407  -3.6267497190
H    1.3068801906   2.7862328228   1.2990552229
*