! 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   -2.2993415539  -1.6354161028  -0.2911917775
O   -1.4769688550   0.6120295342   1.3527404540
O   -2.0875624184  -2.2697303479   0.9968887763
O   -2.9451310178  -2.3892036819  -1.3473734322
O    0.9446760911   2.3081998302   0.6527956602
O   -1.3889705267  -0.1022813088  -2.6571031111
O    2.8344454582  -1.7075215156   1.7032942768
O    5.1672383930   0.6286742368  -1.3494134883
N   -0.7633578475  -1.2192496877  -0.7816103199
N    0.7823154935  -0.0287498032  -2.0454474608
N    3.0031300049   0.3180528421  -1.6960658614
N    1.7530859372  -0.9135127392  -0.1307655257
N    4.0518588783  -0.5838798594   0.2213153831
C   -3.1562191487  -0.1120813169  -0.0958600225
C   -2.6509318059   0.8701124460   0.7686387158
C   -4.3620638818   0.0591075480  -0.7621723208
C   -3.3974268595   2.0330303116   0.9469656259
C   -0.8567491181   1.6032679721   2.1692444341
C   -5.0958142533   1.2151433076  -0.5681016964
C   -4.6064679085   2.1907602041   0.2878547298
C   -0.1981306516   2.7107345864   1.3704669789
C   -0.5275045244  -0.4321458004  -1.8708872264
C    1.8801186707  -0.2134072427  -1.2537310350
C    2.0966751923   2.1988939006   1.4555161472
C    2.8646818527  -1.0540539289   0.5677888469
C    4.0524816557   0.0953476334  -0.9117149727
C    1.5873654325  -2.2332403888   2.1646099735
C    6.3610389177   0.4796597987  -0.5786728055
H   -4.7305157390  -0.7065192824  -1.4296417152
H   -3.0565000848   2.8245088096   1.5985278815
H    0.0054764759  -1.3432037997  -0.1106458771
H   -0.1252572984   1.0583749507   2.7663069358
H   -1.5739207995   2.0310140504   2.8738019149
H   -6.0361779222   1.3519873279  -1.0821071678
H   -5.1694416091   3.1003332281   0.4477782030
H   -0.8946851000   3.1304808153   0.6411981667
H    0.0445641166   3.5171605774   2.0749247625
H    0.9371789019   0.5246079537  -2.8786038807
H    2.0812661251   1.3276290590   2.1196216238
H    2.9613246854   2.1189288668   0.7979384517
H    2.2416461240   3.0873427549   2.0806132823
H    1.1874357306  -2.9744236433   1.4736154626
H    0.8557070311  -1.4413349957   2.3276390498
H    1.8060770186  -2.7126655222   3.1136067948
H    6.6470774411  -0.5666074181  -0.4849783727
H    6.2536159714   0.9192442476   0.4117933937
H    7.1293649030   1.0153478217  -1.1277674385
*