! 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   -2.0241947866   0.9501144479   1.4389407194
O   -1.8689138833  -0.1280098731   2.3900257187
O   -2.7192751980   2.1526394428   1.8357453847
O   -1.1373031759   2.7952595774  -0.6397070924
O    5.1446229450   0.5313549403  -1.7532896309
O    3.0833331984  -0.9273495754   2.1403124370
N   -3.8555335544   0.8374008388  -0.6314685801
N   -0.4827464333   1.3249755048   0.9606817455
N   -4.2480715483   0.0807977791  -1.6400063048
N   -1.3756570191  -3.0206748563  -0.9964861552
N   -0.2757979784  -1.5776452298   0.2432982547
N   -0.2249887159  -3.4798305915  -0.5871992522
N    1.0128182343   2.1121087771  -0.6377142601
N    0.4452925665  -2.6456595943   0.1502266185
N    3.0798391546   1.3394408803  -1.1937178640
N    2.0471628949   0.6075406343   0.7976667230
C   -2.7798295708   0.3037764225  -0.0111197544
C   -2.4654922842  -0.8747623717  -0.6714097200
C   -3.4283968795  -0.9501415188  -1.6826527353
C   -1.3899155214  -1.8155127785  -0.4604659229
C   -4.5806414356   2.0657297341  -0.3597772816
C   -0.2610718609   2.1240039039  -0.1328642627
C    2.0918851011   1.3092283950  -0.3190368409
C    0.2568114595  -4.8030489720  -0.9143546545
C    4.1166325939   0.5586659867  -0.9217069399
C    3.0843865069  -0.1848748552   1.0469817434
C    4.1801573551  -0.2537496138   0.2038410963
C    5.1030842473   1.3289462826  -2.9343995395
C    1.9822347751  -0.8342607852   3.0425103623
H   -3.5402805595  -1.7109986767  -2.4379188846
H    0.2754454734   0.6827429826   1.2362059378
H   -5.1023740930   2.0108890645   0.5911272875
H   -5.3090183027   2.1800213500  -1.1545022022
H   -3.9114328682   2.9191867854  -0.3685134140
H   -0.4101040610  -5.5500934792  -0.4936599793
H    1.2484206613  -4.9183831276  -0.4917120432
H    0.3027757906  -4.9170022645  -1.9932238468
H    5.0268275062  -0.8923291750   0.4079574601
H    5.0524344790   2.3919854385  -2.7016091479
H    4.2636419076   1.0588284217  -3.5740851280
H    6.0317899159   1.1224671823  -3.4587934137
H    1.8726800698   0.1744874534   3.4404061949
H    2.2145083686  -1.5127321740   3.8584462845
H    1.0490183744  -1.1494368960   2.5768930029
H    1.1299663624   2.6744898763  -1.4705213852
*