! 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    1.7445640027  -0.4093129396   1.6546181615
O    1.7983357481   0.9608551782   2.1107085895
O    1.9828507900  -1.4748947916   2.6003007388
O    1.2741665045   1.7265515402  -0.6314575947
O    2.6786532185   1.9184817494  -2.3627132416
O    0.6576052600  -2.6337826243   0.1003926799
O   -3.0549247948   2.2385212156   1.4457601616
O   -5.5963779495  -0.4224935073  -1.3827791175
N    3.7673752370  -1.5979572348   0.2186110965
N    0.2493674499  -0.5814775116   0.9723362684
N    4.5074420181  -1.4847441008  -0.8746359497
N   -1.3670624278  -1.6992051168  -0.2592068189
N   -2.1828624152   0.3012299966   0.5994992131
N   -3.4740711067  -1.0646594905  -0.8279692171
C    2.8457117429  -0.6173321672   0.2920740701
C    3.0110561842   0.1824975960  -0.8329663773
C    4.0688400490  -0.4242998473  -1.5162054564
C    4.0238735267  -2.7271167598   1.0977696712
C    2.3124480507   1.3612949924  -1.3528672122
C   -0.1033070605  -1.7031962166   0.2718574786
C    0.4941368792   2.8520681528  -1.0767779606
C   -2.3803538734  -0.7688260979  -0.1525886567
C   -0.5207198382   2.4579843783  -2.1227958178
C   -3.1930446533   1.1624734093   0.6898222623
C   -4.4683398996  -0.1920712904  -0.7352435250
C   -4.3897850541   0.9702188002   0.0238046720
C   -1.8653040584   2.3988926227   2.2138174957
C   -5.7197779197  -1.6090096836  -2.1647212803
H    4.5144393148  -0.1226748009  -2.4500779694
H   -0.4468912624   0.1722082114   1.0675711021
H    4.3726464793  -2.3969434599   2.0710901607
H    4.8038171291  -3.3129846377   0.6251459572
H    3.1358304918  -3.3406794124   1.2062888532
H    1.1505394366   3.6450006974  -1.4350835211
H    0.0026827423   3.2178600823  -0.1776719508
H   -1.1836993102   1.6703367172  -1.7634437294
H   -1.1364563965   3.3258554047  -2.3591562502
H   -0.0526531773   2.1206652090  -3.0464937013
H   -5.2104796063   1.6681348014   0.0979767710
H   -1.7079696068   1.5644157200   2.8970500903
H   -0.9871022313   2.5259362286   1.5801500510
H   -2.0067227901   3.3078796664   2.7909417423
H   -5.6129269938  -2.5060662640  -1.5560011400
H   -6.7215426558  -1.5792521344  -2.5836478848
H   -4.9932153577  -1.6336799434  -2.9760271054
H   -1.5901715623  -2.5174737887  -0.8109100859
*