! 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   -1.1545016712   1.5747394758  -1.2047332940
O   -0.9245917365   1.2208697072  -2.5910470842
O   -1.5792505528   2.9236373069  -0.8893338866
O   -0.3361758415  -1.6286082478  -1.6457707089
O   -0.4149010237   1.8142443441   1.6392783707
O   -7.1871366231  -1.0515770037   1.0688607089
O    5.8978072313  -0.6885493938   1.6638810161
O    3.7667972092  -0.4442555732  -2.4505276735
N    0.2807136983   1.2440023930  -0.4460288338
N    0.0789531714  -1.9283383458   0.5629245661
N   -5.8626723099   0.6788887097   0.3539605799
N    1.7096716525   1.0956247093   1.3766110972
N    3.8004927141   0.2122841133   1.5278991542
N    2.7321342462   0.3486795583  -0.5719330398
C   -2.3167464865   0.4466190176  -0.4719626274
C   -1.9883313822  -0.8720987888  -0.1617197916
C   -3.5921207490   0.9406752266  -0.2756164141
C   -4.6018369899   0.1103558774   0.2099632904
C   -3.0012072509  -1.6753762603   0.3435940187
C   -0.6585217072  -1.4967878372  -0.4700288570
C   -4.2933497317  -1.2113275464   0.5235832340
C   -0.2816098241  -1.7707597383   1.9588496692
C    1.2958671816  -2.6805385016   0.3273721722
C    0.4617776080   1.4149675410   0.9016990543
C    2.7911597098   0.5238375798   0.7367860993
C   -7.0256921058   0.1067805164   0.7382863343
C    4.8471893924  -0.3507347354   0.9378481044
C    3.7827706396  -0.2299264227  -1.1471984594
C    4.8997245414  -0.6132001671  -0.4261511835
C    5.8821284449  -0.4422977768   3.0687412221
C    2.6080626565  -0.0756781975  -3.1987263128
H   -3.8224299751   1.9740183727  -0.5003499348
H   -2.7865717169  -2.7045636135   0.6002527363
H   -5.0387186356  -1.8859783626   0.9102621548
H   -5.9366755384   1.6547565919   0.1033223485
H   -0.6587771426  -2.7039275139   2.3808871302
H   -1.0333607404  -1.0012816247   2.1023100840
H    0.6016966343  -1.4822039729   2.5283080557
H    1.6075091496  -2.6073795968  -0.7088861470
H    2.0961803881  -2.3037931349   0.9642148148
H    1.1496241758  -3.7346548087   0.5707002704
H    1.8092560168   1.1996756880   2.3782863190
H   -7.8420097688   0.8360822860   0.7099257498
H    5.7545832195  -1.0805360870  -0.8920192903
H    5.7847434854   0.6197281170   3.2905764020
H    6.8402294520  -0.7975129811   3.4372336865
H    5.0819767411  -0.9906300586   3.5644672210
H    1.7274620489  -0.6250224954  -2.8665943505
H    2.8256358932  -0.3462396662  -4.2279166273
H    2.4205597828   0.9969686742  -3.1484451046
H    1.0679091963   0.8641968419  -0.9941557403
*