! 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   -0.5037143829   1.9839456364   1.4036905279
S    5.0364150467  -0.2881532865  -0.4956599724
O   -1.6988952911   2.7107582031   1.0160843635
O    0.2208268955   2.3784588057   2.5925234565
O   -1.7630681882   2.6008431974  -2.4114211941
O    5.8926063663  -1.1103638128   0.3473201772
O    5.4216328105  -0.0269979651  -1.8760312090
O   -1.8476931484   0.6694475502  -1.2847705475
O    1.0475156367  -0.4538839327   1.9595339004
O   -3.2973403638  -5.2120448145  -0.1426593320
O   -5.0403218397  -0.9558637409   0.4724715591
N    4.9297579414   1.1731143638   0.2493963875
N   -1.0150451877   0.4120488956   1.5705654177
N   -0.6282055219  -1.8761295465   1.4508804004
N   -1.9558882199  -3.5447007960   0.6627150229
N   -2.8515771827  -1.3848965618   0.9846442459
C    0.6291072869   1.9821791322   0.0349299401
C    2.8941561272   2.2280262192  -0.7310759575
C    4.3647943677   2.3319861092  -0.4278283696
C    1.9747527455   2.1373581297   0.3100707191
C    0.1603417023   1.9386865492  -1.2808486470
C    2.4333474209   2.1936772292  -2.0374613240
C    1.0786239450   2.0627689503  -2.3111005154
C   -1.2634950191   1.6634339267  -1.6344083414
C    3.4319118256  -1.0501827852  -0.5054005992
C   -0.1223507783  -0.6226576008   1.6828698807
C   -1.8751959740  -2.2738341168   1.0102539341
C   -3.1048803005   2.4165345920  -2.8797180453
C   -3.1407069101  -3.9528637481   0.2297995036
C   -4.0294023544  -1.8059466744   0.5353265786
C   -4.2444291106  -3.1138155014   0.1366700875
C   -2.1788988685  -6.0950795809  -0.0901135725
C   -4.8313029124   0.4027653352   0.8524347261
H    4.5504018343   3.1806325476   0.2294528378
H    4.9266911319   2.5215165612  -1.3400847990
H    2.3194115164   2.1935641089   1.3337739042
H    3.1324981430   2.2690394510  -2.8601293446
H    0.7461721600   2.0330396183  -3.3397683763
H    4.7357996956   1.1059837498   1.2426478472
H   -1.9650289025   0.1762474005   1.2485113255
H    2.7416323192  -0.4778086520  -1.1199187755
H    3.0574230459  -1.1249398950   0.5126618867
H    3.5471563641  -2.0480249899  -0.9274495109
H   -3.3175311362   3.2733340035  -3.5112846423
H   -3.8098544651   2.3958504588  -2.0489246984
H   -3.1978286874   1.5015965713  -3.4633617878
H   -5.2025704239  -3.4569118530  -0.2246729683
H   -2.5442557076  -7.0508450834  -0.4550167376
H   -1.8090529383  -6.2180413681   0.9272031146
H   -1.3665208347  -5.7547453451  -0.7312840823
H   -4.1264232806   0.8984515237   0.1842910593
H   -5.8003725050   0.8852554761   0.7608948223
H   -4.4890924731   0.4890964605   1.8836668865
H    0.0579493560  -2.6165823119   1.5147597207
*