! 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    2.7052057918   0.5644713871  -1.2491657522
O    2.7904499740   0.5837106988   0.3662099960
O    0.7733066445  -0.7889467502   1.4506114844
O    2.5018027212   1.9061763375  -1.7298810590
O    3.8428441793  -0.2115660185  -1.6445693720
O   -2.2852097414   2.1397250064  -0.7242144565
O   -4.4665181349  -1.8047671218   0.3788811308
O    1.9888261301  -2.3807855017  -1.2974398865
N    1.2923445837  -0.2158479411  -1.5677187989
N   -0.2259739588  -1.9445785811  -1.2998398392
N   -1.2590822230   0.1240671322  -1.0682753104
N   -2.3559291529  -1.8841624303  -0.4945880805
C    1.7908884994   1.2789891150   1.0482739595
C    0.7408502002   0.5433970349   1.6069516747
C    1.8763004613   2.6504876125   1.1927212789
C   -0.2577006268   1.2384957763   2.2845047357
C    0.8820048969   3.3284947630   1.8830256785
C   -0.1852427961   2.6188424527   2.4107372874
C   -0.0673237930  -1.5856209132   2.2879431359
C    1.0961295257  -1.5699610196  -1.3604414810
C   -1.3256233347  -1.1894413675  -0.9360047620
C    0.3245153715  -3.0317121203   2.1266398959
C   -2.3108088118   0.8221686616  -0.6467918652
C   -3.4043594060  -1.1766336762  -0.0938259628
C   -3.4405570568   0.2120880109  -0.1302525123
C   -1.1195978234   2.7822335727  -1.2337385278
C   -4.4313557011  -3.2247961368   0.5066056457
H    2.7207095447   3.1841616031   0.7780666572
H   -1.0982771435   0.7135304556   2.7168092210
H    0.9420413412   4.4013710209   1.9980938578
H   -0.9739899448   3.1377551588   2.9382112177
H   -1.1183589123  -1.4384664472   2.0220901967
H    0.0548349004  -1.2754594363   3.3297752276
H    0.4324199263   0.3627915874  -1.5477397895
H   -0.3546282133  -2.9425892606  -1.1949317180
H   -0.2951271558  -3.6377870301   2.7869011310
H    0.1716751704  -3.3941756687   1.1110374147
H    1.3662276359  -3.1957610754   2.4007290269
H   -4.2928624527   0.7768395095   0.2173504036
H   -1.3316368736   3.8469379621  -1.2008415285
H   -0.2463251148   2.5826549885  -0.6135564813
H   -0.9174003961   2.4924706144  -2.2649238130
H   -3.6333824124  -3.5478196672   1.1748516892
H   -5.3898428873  -3.5032159013   0.9350585301
H   -4.3139551107  -3.7153393527  -0.4587597098
*