! 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 4
end
%cpcm
    smd    true
    smdsolvent "WATER"
end
*xyz 0 1
Cl  -4.9360769048  -0.7574050440  -1.4792794395
S   -2.0000970532  -1.3444652361   0.4725168739
O   -2.7811219091  -2.4325442512  -0.0657857818
O   -1.8201275307  -1.2223715063   1.9049379576
O   -1.0058154150  -1.2784117255  -2.3109314053
O    3.0782160182  -1.3713500636   2.4501370854
O    5.6819598584  -0.5880003975  -1.3095094403
N   -2.0979743683   1.3479682661   0.0105242974
N   -0.9542601488   1.5885588080   0.6380485422
N   -3.9496514707   1.6677174692  -1.1750356715
N   -0.4520217971  -1.3876449907  -0.1123519946
N    1.1822892939  -1.2024344914  -1.7481823024
N    2.1161220014  -1.3140843442   0.3769406067
N    3.4285367039  -0.9004223936  -1.5394788403
C   -2.6662207343   0.1138126296  -0.1754794165
C   -0.5736646861   2.8338499248   0.6660924566
C    0.7270541878   3.1578651885   1.3309043207
C   -2.9023080028   2.2576446637  -0.6106800530
C    1.4815397137   1.9678051523   1.8981499140
C   -1.3397920374   3.8821236231   0.0783380140
C   -2.5035636506   3.6034179967  -0.5618702864
C   -3.8018730469   0.3710984550  -0.9195487131
C    2.8300973020   2.3664669484   2.4746716494
C   -0.1552855312  -1.2962575947  -1.4461713009
C    2.2859120332  -1.1361564301  -0.9221571868
C    3.1993171076  -1.2188794483   1.1428307391
C    4.5013354877  -0.8213884097  -0.7638135445
C    4.4537826926  -0.9673361926   0.6181699382
C    1.7885273546  -1.6258243724   3.0032208566
C    5.7764693464  -0.4240961693  -2.7228971381
H    1.3489308297   3.6798688841   0.5962485381
H    0.5299556784   3.8934767205   2.1172230825
H    1.6253550459   1.2260663623   1.1110913192
H    0.8770110599   1.4862396263   2.6697707991
H   -0.9745662541   4.8972454590   0.1453510708
H   -3.1120012530   4.3644068194  -1.0283907010
H    3.4826831544   2.7870289422   1.7080824570
H    2.7247494637   3.1109357811   3.2655731554
H    3.3409725326   1.5039645491   2.9040387443
H    1.3771414374  -1.0964754505  -2.7352659562
H    5.3350828539  -0.8915746024   1.2378331114
H    1.3713482551  -2.5636818470   2.6377366154
H    1.0935295099  -0.8102501947   2.8040275603
H    1.9380768966  -1.6997538507   4.0761424921
H    6.8298031089  -0.2541246699  -2.9267651242
H    5.2021442179   0.4347225968  -3.0676285437
H    5.4486940923  -1.3160887478  -3.2547986185
H    0.3310930812  -1.3461902521   0.5554316844
*