! 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   -2.3475882741   1.0883562039  -0.5918127307
O    4.1678954308   0.9543374386  -0.2641482556
O   -2.9350753740   1.4153922734  -1.8726190618
O   -2.4621507894   2.0182553758   0.5160064816
O    1.7756348301  -2.0192754089  -2.7580993530
O   -0.8162715204  -0.8407516346  -2.2506007760
O   -0.8192507142  -0.0450244892   1.9173043722
O   -2.5045560293   0.0477148596   3.3854903251
N    3.2871164050  -0.7022906645  -1.5855639514
N    1.2090410720  -0.1497018182  -1.4574660988
N   -0.7005241490   0.9101446137  -0.8022432090
N    1.8933129025   0.7658597802  -0.6844423185
C   -2.9754609085  -0.4895171395  -0.0812118371
C    3.1210554808   0.3972938393  -0.7976352451
C   -2.8658152249  -0.9200024457   1.2441917157
C    2.0496536523  -1.0887824813  -2.0375542974
C   -0.1654172325  -0.0902858454  -1.5661717778
C    3.9583768914   2.1569914004   0.5086776832
C   -3.7223367274  -1.2045259568  -1.0050425893
C    5.3053286076   2.6637039869   0.9601172846
C    4.5396004345  -1.3591654934  -1.8921611450
C   -3.5297306264  -2.0783583475   1.6227307797
C   -4.3558682552  -2.3745061931  -0.6142317941
C   -4.2629180598  -2.8076372226   0.6972562850
C   -2.0651477925  -0.2302888277   2.2986623340
C    6.0434471380   1.7170262879   1.8945648189
C    0.0647355677   0.6256501898   2.8221427417
H   -0.1007661366   1.4433713771  -0.1787186891
H    3.3167971599   1.9228028950   1.3619244383
H    3.4501577434   2.8939433463  -0.1157929544
H   -3.8268549411  -0.8581950193  -2.0224549776
H    5.9181073051   2.8992010466   0.0864967118
H    5.1190944394   3.6135517057   1.4669007806
H    4.3328353270  -2.2147946224  -2.5276483769
H    5.2081276559  -0.6844228291  -2.4218498217
H    5.0188364737  -1.7114999424  -0.9817835991
H   -3.4631012919  -2.4237377218   2.6455780943
H   -4.9304179727  -2.9346520862  -1.3383606358
H   -4.7647017033  -3.7135832301   1.0082692379
H    6.9761024021   2.1661491891   2.2366896646
H    5.4449288304   1.4877738013   2.7786321621
H    6.2961314381   0.7736004602   1.4089052779
H    1.0174283593   0.6981039148   2.3051966312
H    0.1961321590   0.0529912520   3.7389719862
H   -0.2967978253   1.6253331974   3.0595037445
*