! 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   -2.2892005605  -1.6602776648   0.2033764919
O   -1.5301409379   0.7529413467  -1.2235923634
O   -2.8932862446  -2.5246835893   1.1976675897
O   -2.1310272468  -2.1522761561  -1.1528427515
O    0.9148928467   2.3718612933  -0.4304765947
O   -1.2792863259  -0.3862938176   2.6800676778
O    2.7615950224  -1.5165559992  -1.9899372931
O    5.2177386336   0.5004213366   1.1911686472
N   -0.7334344605  -1.2971712197   0.6731893970
N    0.8677382544  -0.2545512973   1.9974753033
N    3.0717619122   0.1386738770   1.5949906262
N    1.7582748553  -0.9283507264  -0.0377815172
N    4.0380766810  -0.5434370700  -0.4521455837
C   -3.1490393290  -0.1265121772   0.2081156401
C   -2.6790964360   0.9431695068  -0.5680138720
C   -4.3241376590  -0.0298625328   0.9407694361
C   -3.4319379733   2.1155856752  -0.5915262211
C   -0.9395608301   1.8294061143  -1.9493959983
C   -5.0633242993   1.1383409330   0.9025335468
C   -4.6108908883   2.1996665631   0.1323599545
C   -0.2521085215   2.8461304485  -1.0596544988
C   -0.4504495335  -0.6333759743   1.8309879358
C    1.9319451112  -0.3501050043   1.1465980117
C    2.0373385398   2.3500896270  -1.2806282332
C    2.8389720512  -0.9856271904  -0.7943937708
C    4.0861081302   0.0108084566   0.7460547412
C    1.4978843214  -2.0037968109  -2.4485312820
C    6.3778046495   0.4424876841   0.3590633454
H   -4.6646785740  -0.8629079204   1.5388065220
H   -3.1180213447   2.9721599692  -1.1703038634
H    0.0084583658  -1.3527371067  -0.0358018752
H   -1.6816659960   2.3273126662  -2.5780560543
H   -0.2305129375   1.3549958154  -2.6280066550
H   -5.9797288284   1.2181613613   1.4692300913
H   -5.1787402263   3.1193592920   0.0935150794
H   -0.0340858647   3.7246372340  -1.6811266920
H   -0.9219710844   3.1827189153  -0.2652674868
H    1.0567983411   0.2082704990   2.8773084023
H    2.1597951652   3.2987833824  -1.8152844704
H    2.9248916382   2.2066316313  -0.6655653592
H    1.9986986186   1.5517922997  -2.0299632034
H    0.7570804159  -1.2055009319  -2.4994591864
H    1.1309929477  -2.8138474412  -1.8192490378
H    1.6767485644  -2.3835309189  -3.4496202988
H    6.6589544651  -0.5857442143   0.1376238906
H    7.1691112604   0.9170897241   0.9312899558
H    6.2286693916   0.9887265040  -0.5711385275
*