! 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   -1.7597092413  -1.3548726618   0.6415945127
O   -0.6126157334  -0.7625827809  -0.3724256116
O   -1.5081381345  -0.7916520820   1.9470431100
O   -1.6846980357  -2.7771278545   0.4189766511
N    1.7140030764   2.3954644150   0.6174956965
N   -0.3250858412   1.4876164103  -0.1673279665
N   -3.1938330025  -0.8227351160   0.0893616167
N   -0.0273720282   3.7617374854   0.0353962877
C    1.9781333682  -1.3686698667   0.6855350852
C    2.5904063865  -1.9255937303  -0.6005338779
C    1.4423440113   0.0223538122   0.5205681709
C    3.1398349963  -3.3342986829  -0.4224016781
C    2.1966325199   1.1759254987   0.7916332458
C    0.1823132507   0.2966417165   0.0250134111
C    3.7321899382  -3.9001688955  -1.7035431653
C    0.4637814505   2.5132449999   0.1541007473
C    3.5946450616   1.0668961330   1.3067417358
C   -1.2273551997   4.0787026482  -0.7091912057
C   -3.5911204783  -1.2915371570  -1.2383249526
C   -3.5408136731   0.5765872460   0.3354412576
C   -1.0518146089   4.0137618455  -2.2185195978
H    1.1916184479  -2.0436319222   1.0306705158
H    2.7300109016  -1.3786614265   1.4771888288
H    3.3906427427  -1.2609374195  -0.9428322269
H    1.8349087726  -1.9250478370  -1.3919008891
H    3.9010789809  -3.3300368770   0.3634356160
H    2.3400036004  -3.9913811148  -0.0674923840
H    4.1138557002  -4.9112951133  -1.5552307876
H    2.9860339102  -3.9446023233  -2.4992210109
H    4.5601592557  -3.2863863876  -2.0637556106
H    4.0645989383   2.0458210899   1.3553112268
H    4.2054266975   0.4216483303   0.6742369646
H    3.6061833911   0.6339962420   2.3087306171
H    0.6507848462   4.4993701007   0.1396789505
H   -2.0287932351   3.4107557145  -0.3919014762
H   -1.5259562347   5.0841875679  -0.4129536366
H   -3.0751310486  -0.7555286181  -2.0373753115
H   -4.6596440204  -1.1166658356  -1.3397488133
H   -3.4207737930  -2.3577588944  -1.3485626390
H   -3.0486791989   1.2531661507  -0.3634743775
H   -4.6176520051   0.6660660045   0.2123354006
H   -3.2987332439   0.8703156925   1.3516005143
H   -0.2931136877   4.7218843694  -2.5572993126
H   -1.9889057736   4.2635559464  -2.7176521269
H   -0.7564933847   3.0161826742  -2.5460523703
*