! 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   -4.1714625989   0.3718696713  -1.4595561941
S   -0.9193983119  -0.9063511231  -1.0541197158
O   -3.9909536062  -0.9663892102  -2.0111252886
O   -5.5179487109   0.7651650846  -1.0460629549
O   -0.9641840146  -2.3342567991  -0.8143089373
O   -1.2259886646  -0.3779666818  -2.3632493764
O    0.1632045035   1.7708440353  -0.8201472443
O    3.6992843095  -3.0960046077   0.9358343966
O    6.2447079068   0.6390769674   1.9963117266
N   -1.3009622017  -0.1202263850   1.3769461524
N    0.6127402633  -0.4443501704  -0.6350868556
N    2.1584445292   1.1538476663   0.0400214377
N    2.9045410501  -0.9993210316   0.4927642403
N    4.1963921660   0.9041857738   1.0167156153
C   -3.1605791876   0.4920288404   0.0205888461
C   -3.5799111749   1.6301534021  -2.5842560284
C   -1.9123508588  -0.0865496856   0.2160797970
C   -3.7426858766   1.1195247766   1.1163380287
C   -3.4256047548   2.9800652188  -1.9147554684
C   -3.0812725268   1.1250232785   2.3297236430
C   -1.8679813732   0.4679169342   2.4208681891
C    0.9270709138   0.8839793071  -0.4972330228
C    3.1251073108   0.3029761058   0.5361185177
C    3.8669468035  -1.7852614063   0.9662450513
C    5.1435324075   0.1078811688   1.4935508288
C    5.0424959475  -1.2784384017   1.4911793117
C    2.4905021989  -3.6257310824   0.3944188775
C    6.3764074275   2.0589510558   2.0341371439
H   -4.3379190235   1.6492053682  -3.3708831659
H   -2.6477359260   1.2804598057  -3.0157461200
H   -4.7079910036   1.5965603167   1.0299158352
H   -4.3408327453   3.3130428520  -1.4286462535
H   -3.1749498911   3.7118418887  -2.6811087498
H   -2.6147591082   2.9809167986  -1.1875120892
H   -3.5095572159   1.6137830636   3.1919683043
H    1.2589238489  -1.1307193751  -0.2185258323
H   -1.3316423045   0.4124764364   3.3583323281
H    2.3720965989   2.1397511389   0.1158272401
H    5.8256209915  -1.9158669980   1.8741519035
H    1.6218671618  -3.3238796007   0.9803808508
H    2.5919824634  -4.7056149100   0.4511716905
H    2.3558969591  -3.3399014828  -0.6489746277
H    6.3667168456   2.4919548520   1.0345438004
H    7.3406661801   2.2498113403   2.4964850713
H    5.5937565415   2.5202836917   2.6353210363
*