! 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   -2.3026598580  -1.5697836893  -0.0479010475
O   -1.5952115048   1.1617020121  -0.8364663404
O   -2.8600625228  -2.6459653503   0.7472814473
O   -2.1872302447  -1.7440139532  -1.4843494776
O    1.1672211211   2.1204618082  -1.0679059563
O   -1.2313773124  -0.7097069984   2.5722714920
O    2.8410998195  -1.5634514466  -2.1409089292
O    5.3010960064   0.3189475563   1.0342414132
N   -0.7325027126  -1.2914986333   0.4370983928
N    0.8882376182  -0.4154145578   1.8539438319
N    3.0950293939  -0.0077296409   1.4890928731
N    1.8002437438  -1.0085225941  -0.1973292959
N    4.0999407502  -0.6642479203  -0.5459584272
C   -3.1854653208  -0.0943480577   0.3306712658
C   -2.7537080230   1.1413511498  -0.1725896748
C   -4.3537408781  -0.2038679516   1.0727137174
C   -3.5416862549   2.2633876703   0.0756320161
C   -1.1795443435   2.3843702155  -1.4373804973
C   -5.1245854381   0.9191295759   1.3130029702
C   -4.7124349799   2.1431148640   0.8077825701
C    0.1750178293   2.2076368749  -2.0622891029
C   -0.4238303132  -0.8092105138   1.6740662133
C    1.9569591470  -0.4801076933   1.0063311284
C    2.4589249559   2.2558039047  -1.6098369060
C    2.9036895742  -1.0657218144  -0.9288936029
C    4.1236386381  -0.1256999045   0.6649227262
C    1.5782839649  -2.0017588352  -2.6459479906
C    5.4418679350   0.9415971134   2.3124607624
H   -4.6656263416  -1.1630473857   1.4602530951
H   -3.2564604982   3.2375854434  -0.2940384927
H   -0.0038521725  -1.2650616435  -0.2852195092
H   -1.1356839589   3.1857209406  -0.6943651060
H   -1.8922920394   2.6766755378  -2.2132927790
H   -6.0358688475   0.8370338437   1.8875654400
H   -5.3058675083   3.0294689488   0.9870354246
H    0.1872939199   1.3297876710  -2.7230980261
H    0.3400943824   3.0857754125  -2.7001803279
H    1.0871205892  -0.0421452109   2.7734222991
H    3.1771846916   2.2443830375  -0.7909367399
H    2.7066161326   1.4522663773  -2.3127756235
H    2.5781968945   3.2059822691  -2.1439641829
H    1.7795962489  -2.3889586939  -3.6399669829
H    0.8729547053  -1.1738423475  -2.7256219505
H    1.1538418904  -2.7955348385  -2.0326049453
H    5.1878172304   0.2581756258   3.1207883139
H    4.8292693177   1.8389472152   2.3872055244
H    6.4897477752   1.2154992917   2.3883427902
*