! 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   -2.2840255930   1.2346844795  -0.6436317700
O    4.1952877557   0.7091430597  -0.1725063987
O   -2.8981904027   1.5706637567  -1.9092338737
O   -2.3942799430   2.1498256785   0.4748053523
O    1.7174483496  -1.8222081914  -3.0409273031
O   -0.8083199126  -0.5483684714  -2.4865109064
O   -2.2814953598  -0.1636709724   3.3361680211
O   -0.6357454575   0.1733309339   1.8642144349
N    3.2621172833  -0.7383409724  -1.6878507581
N    1.2304208936  -0.0271189605  -1.6092480579
N   -0.6392285773   1.0726840761  -0.8943038850
N    1.9418124558   0.7583681766  -0.7253765268
C   -2.8682336954  -0.3667392253  -0.1472974953
C    3.1393646414   0.2976090383  -0.8107283703
C   -2.6622086100  -0.8539847445   1.1479722130
C    2.0247465804  -0.9815952325  -2.2290982938
C   -0.1375167719   0.1091255882  -1.7297355093
C    4.0317733578   1.8197068415   0.7366743254
C   -3.6489774551  -1.0612862452  -1.0568605423
C    5.3562110410   2.0674219627   1.4146053566
C    4.4730244348  -1.4691573970  -1.9909213860
C   -3.2606400537  -2.0554038564   1.5036682803
C   -4.2211500877  -2.2699355447  -0.6878195436
C   -4.0277492286  -2.7641792870   0.5892730674
C   -1.7484781987  -0.2055712655   2.1329935593
C    5.8255640128   0.9144111721   2.2882533676
C   -1.4587983024   0.3276681312   4.4011964429
H   -0.0380586666   1.4493486293  -0.1664180765
H    3.2558283949   1.5729391419   1.4650295005
H    3.7089180699   2.6939675189   0.1684980315
H   -3.8268039178  -0.6704506139  -2.0474223319
H    6.1116320023   2.3167964902   0.6656266621
H    5.2237903963   2.9638857940   2.0242850247
H    4.8791889050  -1.9248007261  -1.0912669337
H    4.2318879237  -2.2558863042  -2.6987288944
H    5.2164180801  -0.8136170649  -2.4373940871
H   -3.1127161472  -2.4590189864   2.4955103611
H   -4.8227518336  -2.8138027356  -1.4021786157
H   -4.4746825098  -3.7034452886   0.8836530340
H    5.0840217415   0.6693292085   3.0505190370
H    6.0184681096   0.0117058415   1.7083908190
H    6.7511414334   1.1737882801   2.8018661321
H   -2.0685998743   0.2670369845   5.2968199922
H   -1.1689956845   1.3631741426   4.2290615238
H   -0.5682825280  -0.2868997824   4.5256894902
*