! 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    1.8929694236  -0.3268048637  -1.5088664682
O    1.9208778223   1.1224130176  -1.5984959529
O    2.2789378530  -1.1224051423  -2.6540066211
O    2.8455286868   2.3252064313   1.1792074267
O    0.9272892643   1.1830043905   1.3392721906
O   -2.8145653121   2.3272505617  -0.3037813765
O    0.5943413271  -2.9230178401  -0.9577404084
N    0.3222916577  -0.6721838796  -1.0982581286
N   -1.4184398728  -2.0540142896  -0.4256163217
N   -3.5230729135  -1.5370459095   0.2490546233
N   -2.0489392449   0.1820034812  -0.3961685187
N   -4.2254007667   0.7302541029   0.3076745652
N   -5.6345546788  -0.9393001772   0.9326866245
C    2.8696156579  -0.8226090070  -0.1179977664
C    2.9581096882   0.0036980877   1.0026204691
C    3.6038684252  -1.9946321224  -0.2056041387
C    3.7962182480  -0.3686832440   2.0426167998
C    4.4240869015  -2.3618579646   0.8506274823
C    4.5183245693  -1.5520540781   1.9700982282
C    2.1195554835   1.2288930978   1.1726668965
C   -0.1106961778  -1.9432539203  -0.8401021028
C   -2.3666129938  -1.0896560525  -0.1825897869
C   -4.4360307020  -0.5841103027   0.4869908615
C   -3.0282151047   1.0408204733  -0.1276813570
C   -1.5237858186   2.7789649282  -0.7483929838
C    2.1540449364   3.5686122343   1.3469150184
C   -1.5650069861   4.2836058532  -0.8155055717
C   -6.0829714354  -2.2834181810   1.2010317637
H    3.5509064168  -2.6182364721  -1.0858785491
H   -0.3261511551   0.1036325414  -0.8890207046
H    3.8781549077   0.2578782956   2.9206040238
H    4.9923537877  -3.2791478468   0.7895818510
H    5.1604652103  -1.8350976335   2.7925442381
H   -0.7614786094   2.4469637314  -0.0431873746
H   -1.3015613206   2.3530654160  -1.7286471497
H   -6.2872602256  -0.1895356581   1.0966804980
H    2.9234193573   4.3330553364   1.3807672260
H    1.4932570220   3.7618209212   0.5019089717
H    1.5807846413   3.5864772751   2.2719495945
H   -1.7577422884   4.7250980248   0.1620920493
H   -0.5981360914   4.6483786912  -1.1616719459
H   -2.3208420827   4.6371130642  -1.5165586700
H   -6.4026546641  -2.3775437461   2.2378744595
H   -5.2823520438  -2.9919896822   1.0233782649
H   -6.9233345757  -2.5444317562   0.5587787317
H   -1.7149451118  -3.0038359102  -0.2417471534
*