! 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   -2.2115741159   1.2482792037  -0.4938671498
O    4.2637637176   0.4656715773  -0.2126980401
O   -2.8116432427   1.7101176171  -1.7260688377
O   -2.2826815841   2.0761217698   0.6929898905
O    1.6636506337  -1.5978579390  -3.3378856238
O   -0.8193778090  -0.3723738040  -2.5436792829
O   -2.3341025501  -0.4370548100   3.3739815687
O   -0.6538403481  -0.0320748119   1.9592686669
N    3.2635756623  -0.7398601859  -1.8904664383
N    1.2464323512  -0.0250932238  -1.6460709076
N   -0.5763451594   1.0324533497  -0.7652858139
N    1.9959162216   0.6176813462  -0.6825547904
C   -2.8579851377  -0.3627620898  -0.1257118226
C    3.1828568921   0.1607100291  -0.8711066627
C   -2.6914087085  -0.9499164803   1.1335420332
C    2.0069731720  -0.8879622500  -2.4222522089
C   -0.1181288448   0.1666900536  -1.7237887433
C    4.1429635757   1.4507202119   0.8358247942
C   -3.6377115848  -0.9664643557  -1.0988120879
C    5.5073006015   1.6446412000   1.4521179707
C    4.4527465841  -1.4332376480  -2.3351347628
C   -3.3297176396  -2.1564512958   1.3878271772
C   -4.2484460628  -2.1831868436  -0.8317000718
C   -4.0961485242  -2.7742712894   0.4090685395
C   -1.7794112830  -0.4032900734   2.1804214174
C    5.4501072077   2.6949219515   2.5513810388
C   -1.5227556256  -0.0409781770   4.4865012334
H    0.0456341595   1.3067618332  -0.0097230034
H    3.4212355233   1.0976155846   1.5758086638
H    3.7684765913   2.3818061133   0.4044607406
H   -3.7845570857  -0.4987872853  -2.0605412043
H    5.8633269268   0.6970913715   1.8622199276
H    6.2173883071   1.9533827007   0.6818331682
H    4.1775247283  -2.1024021668  -3.1441873386
H    5.1941763676  -0.7281614906  -2.7025431279
H    4.8760686575  -2.0224329677  -1.5256664080
H   -3.2157675150  -2.6353138846   2.3502460604
H   -4.8475898607  -2.6567052046  -1.5963634815
H   -4.5737848051  -3.7197240198   0.6248343372
H    5.1270130122   3.6623496538   2.1643000026
H    4.7602230706   2.4072878132   3.3459837176
H    6.4318145968   2.8329811672   3.0027956301
H   -2.1552701723  -0.1394253112   5.3628182442
H   -1.1977792899   0.9936959840   4.3886745335
H   -0.6545707084  -0.6902801145   4.5901519007
*