! 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    1.2886188059  -2.3487174321   0.6201873424
O    0.7365499956  -2.4081013224   1.9541967435
O    1.7832423301  -3.5583006736   0.0049729354
O    1.6187910168   2.2860982103   1.3864509850
O    0.2578023063   0.5191942348   1.5942194214
O    1.4147280636  -1.5157854474  -2.1697029516
O   -3.6532061869   2.8305858762  -2.4984103627
O   -3.6114413629   0.0082219744   1.2687908126
N    3.8428203254  -1.3859996516   0.2174422540
N    0.1036159132  -1.6848778040  -0.3251005181
N    4.5888086363  -0.2913111354   0.2800647605
N   -0.5306003822  -0.3710236156  -2.1376608454
N   -2.1437735215   1.2242164576  -2.2769072579
N   -2.0889243476  -0.2306448705  -0.4182027121
C    2.5702148952  -1.1329751121   0.5716243008
C    2.4938114716   0.2185170723   0.8849873162
C    3.7959403198   0.6826612451   0.6719131820
C    4.4693306566  -2.6187107870  -0.2305216623
C    1.3332966720   0.9965591677   1.3227494537
C    0.3942661710  -1.2166122462  -1.5846866698
C    0.5718490368   3.1982722327   1.7703658643
C   -1.6403218401   0.2335587100  -1.5760160312
C   -0.3647518410   3.5030487427   0.6254250614
C   -3.1981593555   1.8411362356  -1.7457152598
C   -3.1257903635   0.4032008291   0.1078998991
C   -3.7433543672   1.4774499178  -0.5245740435
C   -4.7666200753   3.5875084989  -2.0378674910
C   -2.9990710769  -1.0914270324   1.9422054029
H    4.1809545472   1.6814768766   0.7967111619
H   -0.7361422199  -1.3049140993   0.1368215779
H    4.0476289950  -2.9423166288  -1.1771436196
H    4.3663415757  -3.4027844467   0.5124624440
H    5.5221132442  -2.3999241512  -0.3668257143
H    1.1004196815   4.0964087843   2.0823543211
H    0.0341231553   2.8075562588   2.6345151944
H    0.1755558373   3.8751881089  -0.2446870052
H   -0.9513191753   2.6344562197   0.3281727324
H   -1.0641063793   4.2779874213   0.9398502194
H   -4.5906270233   1.9699011181  -0.0724482589
H   -4.5456869746   4.0920452244  -1.0959811332
H   -4.9599940099   4.3354810514  -2.8011381339
H   -5.6533616081   2.9633857776  -1.9191145245
H   -1.9701022357  -0.8662444621   2.2208090800
H   -3.5830595728  -1.2421894432   2.8453564070
H   -3.0317898136  -2.0004424809   1.3421950435
H   -0.2680368778  -0.0161814789  -3.0481158466
*