! 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   -1.7176701073  -1.7697566783  -0.0475974949
S   -3.5318082281   2.1008434125   0.0730539720
O   -2.3511413649  -2.7644894982   0.7912778987
O   -1.5226349209  -2.0508692273  -1.4540098453
O   -1.2368206526   2.6733072546  -1.4316813110
O   -0.8816575022  -0.8054974134   2.6054334800
O   -0.2443744753   0.6653883598  -1.4358360352
O    3.3931198585  -1.0412800255  -2.0032352964
N   -0.1972084792  -1.4468648126   0.5380596730
N    1.2434008381  -0.3463145557   1.9978596831
N    3.3107408265   0.5369402898   1.6235004505
N    2.2811257170  -0.7688228870  -0.0369504792
N    4.3902223786   0.1847591553  -0.4380552572
C   -2.6327084770  -0.2730820393   0.1675641238
C   -2.3246630681   0.9642663809  -0.3485031309
C   -3.8437733380  -0.2929491368   0.8942592234
C   -4.4351557623   0.9344532750   0.9150057871
C   -0.0104746614  -0.8710857731   1.7661726179
C   -1.1546114348   1.3917611065  -1.1272459604
C    2.3129479418  -0.1929423978   1.1555117349
C    4.3340385198   0.6915976514   0.7860809811
C    3.3375659607  -0.5340708073  -0.7959553191
C    5.5005118011   1.4718878300   1.2696215459
C   -0.1441561727   3.2501133835  -2.1546330622
C    2.2954764195  -1.8228788199  -2.4810124600
H   -4.2596935234  -1.1625787365   1.3775984967
H    0.5663709474  -1.3613182368  -0.1455795924
H   -5.3642656234   1.2014662291   1.3947037064
H    6.1535252952   0.8148175625   1.8486036081
H    6.0802145989   1.8731729807   0.4427518300
H    5.1885474177   2.2804057882   1.9267506945
H   -0.0059747445   2.7613852693  -3.1177443108
H   -0.4098142998   4.2905651227  -2.3110536630
H    0.7782359596   3.1936266903  -1.5781149230
H    2.1355932043  -2.7057325082  -1.8632919359
H    2.5744472943  -2.1358562626  -3.4824838047
H    1.3823241067  -1.2315710748  -2.5343260584
H    1.3457376777   0.0912180738   2.9050144368
*