! 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   -2.7123534946   0.8158075012  -1.0430367357
O    4.3833413416  -0.3773580379  -0.3646444336
O   -2.9953508085   0.4549641336  -2.4158825263
O   -3.3436300229   1.9907776485  -0.4810011014
O    0.9722890566   2.6149011728   0.0764192695
O   -0.4376757118  -0.9510632456  -1.6127468868
O   -2.1136496343   1.3596879748   2.1224683480
O   -0.3257284183   0.0127174641   2.1442631218
N    2.9230045515   1.3513723920   0.0185357271
N    1.1513793247   0.4640500399  -0.8235921199
N   -1.0720116905   1.0945914838  -0.8546267800
N    2.1474715812  -0.4723610473  -0.9859100901
C   -2.9753440496  -0.6192795305  -0.0293583378
C    3.1758343871   0.0993874360  -0.4692877459
C   -2.3676265177  -0.7714184767   1.2182825572
C    1.6052751177   1.6115429338  -0.1988244649
C   -0.1509331673   0.1203275475  -1.1446331507
C    4.6071604584  -1.7203383075  -0.8447162851
C   -3.7736847644  -1.6187744728  -0.5624097734
C    6.0179805192  -2.1175956637  -0.4834261406
C    3.8678103350   2.2380152554   0.6647207862
C   -2.5571613065  -1.9606202873   1.9082732547
C   -3.9896168672  -2.7808000515   0.1629309205
C   -3.3750632411  -2.9548633778   1.3909619504
C   -1.4755212642   0.2422699728   1.8600678946
C    6.2978221312  -3.5437436810  -0.9340072063
C   -1.3911397014   2.4039868867   2.7887209148
H   -0.7761569468   2.0067444540  -0.4992290327
H    4.4534021836  -1.7391611829  -1.9258800876
H    3.8807382016  -2.3908690185  -0.3805206734
H   -4.2229232309  -1.5123021760  -1.5391691062
H    6.7276389919  -1.4330791073  -0.9531054274
H    6.1545419687  -2.0376523192   0.5972288688
H    3.3613761384   3.1687549498   0.8996449243
H    4.2349573390   1.7965239216   1.5877804743
H    4.7016417950   2.4521838186   0.0017292055
H   -2.0729382063  -2.1083084973   2.8642280784
H   -4.6206755684  -3.5553236014  -0.2491627220
H   -3.5207868883  -3.8697227336   1.9481842451
H    5.6158776588  -4.2524374532  -0.4617875215
H    6.1931364571  -3.6513241642  -2.0145329025
H    7.3125414790  -3.8395273857  -0.6707721316
H   -2.0956721226   3.2211886504   2.9036551498
H   -0.5406064735   2.7373883067   2.1969478632
H   -1.0490338118   2.0772557152   3.7694679868
*