! 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   -1.9783102085  -1.0396231793  -0.8989872352
O   -0.3953335557  -0.7426961030  -1.2419462228
O   -2.1052112382  -2.3490387138  -1.4921576788
O   -2.7966445046   0.0420275525  -1.3834811998
N    1.7963140125   2.1509670041   0.5138041734
N   -0.2927683065   1.2707413962  -0.1537695565
N   -2.1098580194  -1.1620655099   0.7078304999
N   -0.1443893567   3.2496272156   1.0182856417
C    2.3736345866  -1.1870931005  -1.1818462147
C    2.1947869632  -2.4444127867  -0.3240246044
C    1.7183052389   0.0447178986  -0.6214142485
C    2.7285752581  -2.3183982305   1.0959518268
C    2.4108324145   1.0957478073  -0.0068101050
C    0.3433814630   0.2377953536  -0.6397388639
C    2.4646753395  -3.5643213146   1.9277393585
C    0.4642609632   2.1985685146   0.4348842835
C    3.9021013794   1.0783688096   0.0999358012
C   -1.5200668071   3.6251963303   0.7739728855
C   -1.2282526592  -2.1027766283   1.3896812461
C   -2.5731173141  -0.0499002642   1.5290549386
C   -1.7042044352   4.4677778734  -0.4767115819
H    3.4401791556  -0.9996024584  -1.3147729008
H    1.9877759969  -1.3889674408  -2.1836893006
H    2.7040123524  -3.2716727485  -0.8268170832
H    1.1386730400  -2.7247535850  -0.2928643887
H    3.8044341405  -2.1217716722   1.0649115066
H    2.2748923925  -1.4538548999   1.5903545097
H    2.8569376474  -3.4599601709   2.9399421413
H    1.3944450358  -3.7667262438   2.0113308917
H    2.9293100005  -4.4468719587   1.4841849957
H    4.2507816664   0.2096754612   0.6597527963
H    4.2582849687   1.9730192273   0.6042650061
H    4.3705453555   1.0311126444  -0.8841465499
H    0.4768517339   3.9845678057   1.3178536784
H   -2.1228654175   2.7228764714   0.7099345929
H   -1.8701942890   4.1749953357   1.6471555825
H   -1.0475134804  -2.9888066456   0.7877762060
H   -1.7242634944  -2.4254996577   2.3026601046
H   -0.2769824110  -1.6394543656   1.6619063402
H   -3.1896122823  -0.4654183826   2.3245187210
H   -1.7444555010   0.4966223156   1.9762653854
H   -3.1863357933   0.6350718051   0.9551513894
H   -1.1298234541   5.3932923157  -0.4181167801
H   -2.7543233627   4.7352364944  -0.5994701584
H   -1.3894738317   3.9286023532  -1.3707609293
*