! 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   -1.8122095814  -1.1171858529   0.7450714279
O   -0.4000565659  -0.9622860347  -0.0801900166
O   -1.8804326977  -0.0688864558   1.7326696539
O   -1.7734453790  -2.5008612738   1.1493903447
N    1.9011327388   2.3588570405  -0.0424880285
N   -0.1943553603   1.3030268992  -0.3432713953
N   -3.0084801364  -0.9380376173  -0.3401253780
N    0.0495239422   3.5699111676  -0.6369949962
C    2.3017291261  -1.3357872465   0.6390491086
C    2.7052254916  -2.1186389014  -0.6116932930
C    1.7071254305   0.0024451745   0.3159377741
C    3.2799229288  -3.4907614637  -0.2887355654
C    2.4495465422   1.1910033543   0.2587108175
C    0.3754098942   0.1714827611  -0.0210610140
C    3.6382405899  -4.2820002088  -1.5371335703
C    0.5928499581   2.3787781000  -0.3196678201
C    3.9136653106   1.1854640859   0.5575821845
C   -1.3785591445   3.8034820569  -0.6861670238
C   -3.0784836446  -1.9508080787  -1.3947412933
C   -3.3098762533   0.4118981968  -0.8135928015
C   -2.0508022141   3.8228095782   0.6765932522
H    1.5931485662  -1.9286189309   1.2221337697
H    3.1754564401  -1.2054275579   1.2807929978
H    3.4379124181  -1.5393237397  -1.1828504791
H    1.8345758910  -2.2350110902  -1.2637390786
H    4.1663279382  -3.3755034427   0.3420642826
H    2.5545496427  -4.0547135553   0.3054199077
H    4.0414168785  -5.2641956704  -1.2875169948
H    2.7626795358  -4.4379471894  -2.1702387872
H    4.3877999927  -3.7620648528  -2.1366600136
H    4.1001791979   0.8927876419   1.5923946034
H    4.3436244718   2.1714078603   0.4006980850
H    4.4456361286   0.4730410526  -0.0745620755
H    0.6371117763   4.3703098017  -0.4684809128
H   -1.5237495518   4.7612247589  -1.1838677560
H   -1.8413491140   3.0511312334  -1.3237663829
H   -4.0532604783  -1.8591748828  -1.8674646362
H   -3.0045740912  -2.9531448100  -0.9850795828
H   -2.3108839809  -1.8104473101  -2.1583333409
H   -4.3088191339   0.3827794304  -1.2428552335
H   -3.3204853199   1.1224560085   0.0062356352
H   -2.6082551373   0.7488631466  -1.5761244954
H   -1.6338462047   4.6069034664   1.3099333887
H   -1.9367521635   2.8695929892   1.1933436759
H   -3.1182231051   4.0181258745   0.5655809981
*