! 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   -2.5268011184   0.7266168888  -1.1421583073
O    4.5163711540  -0.6835501949  -0.5213730432
O   -2.9127767907   0.3476165892  -2.4838357035
O   -3.0806362960   1.9273553996  -0.5451846071
O    1.2186667251   2.4441114974  -0.1686148524
O   -0.3293420246  -1.1383729790  -1.7191551071
O   -3.0190317332   1.1326251325   2.9614106473
O   -1.1370681390   1.1555831073   1.7549389545
N    3.1246629739   1.1149623414  -0.2065803946
N    1.3004866399   0.2347626143  -0.9381663361
N   -0.8746177919   0.9841931173  -1.1219577000
N    2.2609054488  -0.7429015109  -1.0646941677
C   -2.8359130383  -0.6479409432  -0.0629737224
C    3.3225564664  -0.1734017329  -0.6184548966
C   -2.7856172083  -0.5057066425   1.3268001435
C    1.8085066175   1.4055862012  -0.4025683993
C   -0.0050762866  -0.0571438389  -1.2963394447
C    4.6834991305  -2.0535061633  -0.9474367132
C   -3.2651720953  -1.8292137852  -0.6463125898
C    6.1373926092  -2.4202170481  -0.7857507445
C    4.1231627668   2.0194757890   0.3216791360
C   -3.1788567946  -1.5772259181   2.1163213776
C   -3.6348975677  -2.8958655266   0.1594729828
C   -3.5936225028  -2.7684525224   1.5367533900
C   -2.2220282347   0.6953419550   2.0098572851
C    7.0795665590  -1.6030569523  -1.6564351232
C   -2.5371809105   2.2077430478   3.7773350663
H   -0.5565814565   1.8233535484  -0.6335186194
H    4.3680586529  -2.1423602911  -1.9896090831
H    4.0444302939  -2.6934036176  -0.3358572217
H   -3.3220841703  -1.9284377707  -1.7201900422
H    6.4216326795  -2.3448250678   0.2667774217
H    6.2147420362  -3.4779612331  -1.0474448751
H    3.6451761684   2.9676429063   0.5468160979
H    4.5547650871   1.6210077904   1.2361519540
H    4.9077883329   2.1904915570  -0.4109484187
H   -3.1444620761  -1.4945630755   3.1940808379
H   -3.9614375151  -3.8194257308  -0.2973065124
H   -3.8858291743  -3.5948030055   2.1695540219
H    8.1061555575  -1.9506827854  -1.5427851531
H    6.8172640216  -1.6900403108  -2.7123831966
H    7.0649055677  -0.5447117270  -1.3953272610
H   -3.3078165994   2.3819856920   4.5213099336
H   -2.3906389540   3.1117085729   3.1880099474
H   -1.6065413145   1.9382869359   4.2744084531
*