! 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   -1.5896552434  -1.4717964209  -0.6949735854
O   -0.6458355278  -0.6914986300   0.3935363503
O   -1.4956958497  -2.8536456240  -0.2966449148
O   -1.1665820602  -1.0555965922  -2.0107412413
N    1.7926646510   2.3655195727  -0.6395580227
N   -0.3261957023   1.5235491102  -0.0113419639
N   -3.1105201055  -0.9556340029  -0.4234985685
N   -0.0015899712   3.7683734255  -0.4150223063
C    2.0460718578  -1.3863016640  -0.2827058486
C    2.4261225324  -1.8377140632   1.1279530680
C    1.5068959250   0.0125693782  -0.3281117340
C    2.8921062042  -3.2863407630   1.1667919287
C    2.2899430444   1.1389915867  -0.6288490318
C    0.1974222352   0.3248316797  -0.0170855295
C    3.2496678484  -3.7502655947   2.5699266365
C    0.4970361065   2.5187642014  -0.3414390197
C    3.7397725059   0.9936527975  -0.9584037567
C   -1.2766871835   4.1551965037   0.1492736245
C   -3.4380500751   0.4010852544  -0.8594733761
C   -3.6770979088  -1.2922767782   0.8828300132
C   -1.2394001827   4.3635370408   1.6541851171
H    2.9185069664  -1.4647189593  -0.9338202586
H    1.3202163211  -2.0886638513  -0.6985643053
H    1.5682915342  -1.7156993378   1.7954663525
H    3.2128182619  -1.1852788827   1.5201557089
H    2.1039769320  -3.9274246104   0.7601594102
H    3.7553469299  -3.4096378070   0.5060976707
H    3.5685224235  -4.7932792021   2.5771003740
H    4.0622111834  -3.1551604399   2.9906846699
H    2.3958528811  -3.6636672455   3.2446694816
H    3.8771957009   0.4207480142  -1.8770792358
H    4.2755117550   0.4640706550  -0.1694495055
H    4.2022291393   1.9680434700  -1.0935833948
H    0.6883542489   4.4961328390  -0.5132603247
H   -1.5824444494   5.0767602787  -0.3448383313
H   -2.0195296875   3.4029600107  -0.1109333907
H   -3.0651959867   0.5934977250  -1.8604445373
H   -3.0523619586   1.1607147711  -0.1785776334
H   -4.5223267818   0.4765019376  -0.8909194342
H   -3.3010757365  -0.6436923452   1.6763450901
H   -4.7547375563  -1.1644976978   0.8149619065
H   -3.4860426347  -2.3289782874   1.1417178575
H   -0.9533372856   3.4506217982   2.1772886026
H   -2.2218147860   4.6648035409   2.0193923398
H   -0.5288994470   5.1458968423   1.9245106158
*