! 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    1.8819073297  -0.1365125125  -1.4836633180
O    1.9155562964   1.3153383901  -1.4427666065
O    2.1863750555  -0.8228560124  -2.7213788617
O    1.1904464167   1.0457149284   1.4385789901
O    3.0842779715   2.2152941544   1.6467632586
O   -2.8498275763   2.4621546325  -0.4726622743
O    0.6077509024  -2.7669625637  -0.9370349502
N    0.3373277732  -0.5126727510  -1.0127586219
N   -1.3908661826  -1.9007075655  -0.3373768466
N   -3.4913381228  -1.3705974423   0.3521667835
N   -2.0453404451   0.3270320612  -0.3997081764
N   -4.2209286243   0.8916878421   0.2843184183
N   -5.5755777243  -0.7641938214   1.0696436992
C    2.9535370423  -0.7704464795  -0.2221865696
C    3.1916229778  -0.0514372808   0.9508176405
C    3.6482890852  -1.9386011309  -0.4978599954
C    4.1481378379  -0.5271759689   1.8376451136
C    4.5780802476  -2.4136736156   0.4138396359
C    4.8291070886  -1.7073251800   1.5776273463
C    2.4942370005   1.2069873038   1.3522262670
C   -0.0921986232  -1.7886180810  -0.7843569856
C   -2.3441668844  -0.9364175700  -0.1184813458
C   -4.4038133430  -0.4104015048   0.5602571101
C   -3.0376912563   1.1881046977  -0.1939159495
C   -1.6415467986   2.8996026008  -1.1158430844
C    0.4232832181   2.1593308450   1.9090696433
C   -1.6158648392   2.5867534033  -2.5928081294
C   -5.9405560066  -2.1191195142   1.4067885489
H    3.4829071122  -2.4778206922  -1.4184572305
H   -0.3342966075   0.2513856650  -0.8365422283
H    4.3542560347   0.0200421562   2.7475076255
H    5.1122971440  -3.3288931595   0.2016901163
H    5.5610765661  -2.0676072113   2.2869336624
H   -1.6309669091   3.9754228140  -0.9540423501
H   -0.7676562732   2.4890713346  -0.6096794980
H   -6.2548166902  -0.0333043661   1.2021491779
H    0.7032659136   2.4216625854   2.9284967981
H    0.5447876431   3.0303227813   1.2665815185
H   -0.6123294929   1.8338354941   1.8994679122
H   -0.7150602167   3.0234655823  -3.0244722692
H   -1.5964528045   1.5173864600  -2.7975884363
H   -2.4738688013   3.0217912625  -3.1045817949
H   -6.9198777547  -2.0946901779   1.8749738564
H   -5.2381349969  -2.5625245793   2.1106878772
H   -5.9993981443  -2.7584145527   0.5259394680
H   -1.6808883337  -2.8488786980  -0.1349285864
*