! 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   -2.0754562732   0.7232443601  -1.3330797619
O   -2.7733070044   1.8705201984  -1.8649757752
O   -1.9598698613  -0.4815580744  -2.1257506370
O   -1.0793821766   2.8122748246   0.4462308105
O    3.0277317262  -1.1768649242  -2.1414494384
O    5.4476346032   1.0834128935   1.1122347467
N   -3.8190472635   0.9251899236   0.8093063044
N   -0.5120204353   1.1384904038  -0.9769319624
N   -4.1980760529   0.2947465193   1.9057819075
N   -1.5711924401  -3.0623509478   1.2679924161
N   -0.2801286740  -1.6213771340   0.2239318078
N   -0.4170677149  -3.5700124956   0.9299598327
N    1.0796245445   2.1623200757   0.3721171448
N    0.3642247959  -2.7382346347   0.3073481745
N    2.0391407153   0.4879142550  -0.9234481289
N    3.2593542531   1.6330626781   0.7404358628
C   -2.7885402613   0.2866579390   0.2120216788
C   -2.4941607926  -0.8291775523   0.9796727761
C   -3.4166625462  -0.7604502514   2.0272316699
C   -1.4657743492  -1.8304749832   0.8105749095
C   -4.5128264739   2.1428447476   0.4291913844
C   -0.2285126174   2.0857004650  -0.0271388225
C    2.1698966541   1.3827930513   0.0379688297
C   -0.0407348982  -4.9356908214   1.2194507170
C    3.1056806445  -0.2568679898  -1.1948407076
C    4.3187651867   0.8905053291   0.4501025866
C    4.3073649723  -0.0989908685  -0.5257386101
C    1.8075653342  -1.3248451596  -2.8654756431
C    5.4936228046   2.0853976726   2.1254599830
H   -3.5238882059  -1.4324914958   2.8631459383
H    0.2290454780   0.4584809366  -1.2012711844
H   -5.2293738269   2.3517878557   1.2151194554
H   -5.0460136152   2.0131780063  -0.5073939869
H   -3.8187384437   2.9729721464   0.3505942262
H   -0.0517856086  -5.0978891864   2.2934101899
H    0.9592563796  -5.1018443177   0.8346300052
H   -0.7368679958  -5.6163103015   0.7381836682
H    5.1761698738  -0.7000057677  -0.7494383189
H    0.9886268393  -1.6298419054  -2.2149108565
H    1.9919549752  -2.1114173404  -3.5916130242
H    1.5396063998  -0.4101359434  -3.3939727262
H    4.7938339213   1.8739213699   2.9332621288
H    5.2902616891   3.0767015926   1.7221813989
H    6.5070864431   2.0598292624   2.5155842716
H    1.2525057371   2.8550081983   1.0889162444
*