! 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   -2.7334249749  -0.0986965524   1.0418807447
O   -1.2740360631   0.5796233780  -2.3640166622
N   -2.0354806166  -0.4528330343  -0.4611812951
C    1.0577909581   0.0249440686   0.6039639085
C    0.9532877552  -1.2031792283  -0.2985844041
C    2.0506171837   1.0699139802   0.1019361011
C   -0.2278007816  -2.1250833004   0.0139676980
C    3.4802077294   0.5755347702  -0.1038732800
C   -1.5207272458  -1.7875519026  -0.7173039713
C    4.1448458087   0.0334146516   1.1559064944
C    5.6034251368  -0.3372010964   0.9287335089
C   -1.8038059683   0.6418369841  -1.2571033205
C   -2.2958368046   1.8273377610  -0.5741871705
C   -2.7983995118   1.5654788253   0.6426012361
H    1.3233910640  -0.3001546354   1.6147456340
H    0.0865314136   0.5133900098   0.7079511415
H    1.8759079323  -1.7808794073  -0.2044153653
H    0.9052592184  -0.8931730559  -1.3468019840
H    2.0645614342   1.9088754709   0.8048610306
H    1.6759860387   1.4750709354  -0.8438586407
H   -0.4035285181  -2.1611092190   1.0937722122
H    0.0151479354  -3.1488330500  -0.2796516634
H    4.0803497226   1.4059838353  -0.4893356900
H    3.5051357570  -0.1922544705  -0.8837231287
H   -2.2958547942  -2.5113130051  -0.4607182734
H   -1.3746628852  -1.8603403232  -1.7941826903
H    4.0767312588   0.7810134252   1.9525069225
H    3.6031468764  -0.8451503427   1.5182047920
H    5.7021843783  -1.1031159417   0.1568605686
H    6.1862643735   0.5281128704   0.6065504277
H    6.0673619858  -0.7256094222   1.8364440153
H   -2.2429988033   2.8098360004  -1.0178283910
H   -3.2270026061   2.2638240707   1.3464789004
*