! 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    0.5181508313  -1.0123454332  -1.1888672761
O    0.2549828315   0.2696550443  -1.8247417687
O    0.2181637285  -2.2303237684  -1.9170939432
O    2.3049246529   2.5743377536  -2.5717547735
O    2.7612640122   1.8600079681  -0.5095672972
O    0.1132922114  -3.0213150763   0.9929140272
O   -2.9083699647   2.4673481295   1.1241386108
O   -4.8697872793  -0.0227082614   4.5163709124
N   -0.3683964918  -0.9401488214   0.2129455827
N   -1.4585276931  -1.8036588422   2.0651486242
N   -2.1762983784   0.3493178305   1.5698093879
N   -3.1578738247  -0.9215955098   3.2968498042
C    2.2301710399  -1.0612317634  -0.6508501248
C    3.0973373636  -0.8079698973  -1.8471195272
C    3.2989784426   0.4733087804  -2.3794807856
C    3.6412717363  -1.9045609386  -2.5050916862
C    4.0465370302   0.6252020557  -3.5433477100
C    4.4009595646  -1.7449152015  -3.6539746619
C    4.6036943881  -0.4768280594  -4.1738344074
C    2.7587383491   1.6866108393  -1.7054690677
C   -0.5262139789  -1.9922255858   1.0729804499
C   -2.2987827215  -0.7374081566   2.3122380009
C   -3.0002924447   1.3571849938   1.8363055400
C   -3.9761433527   0.0908675159   3.5488709464
C   -3.9492524979   1.2866267406   2.8399811590
C    1.7697621934   3.7890711182  -2.0412763455
C   -1.9165683348   2.5517799015   0.1017253874
C   -4.9368807619  -1.2376138792   5.2607642550
H    2.4025201645  -2.0536503732  -0.2366114054
H    2.3429991257  -0.3265098318   0.1420378264
H    3.4724908235  -2.8969680669  -2.1071238302
H   -0.9372232844  -0.0969118004   0.3901223584
H    4.2131312631   1.6096421684  -3.9589373466
H    4.8254135363  -2.6111963614  -4.1426881046
H    5.1926507103  -0.3409418335  -5.0704168085
H   -1.5670144310  -2.5917484498   2.6896810674
H   -4.6213218856   2.1032908947   3.0588444111
H    1.4424795212   4.3693378870  -2.8986599890
H    0.9151621512   3.5935710491  -1.3927241511
H    2.5225914999   4.3517867371  -1.4901515654
H   -2.0825407030   1.8126441889  -0.6817993170
H   -2.0217546811   3.5447276160  -0.3258832622
H   -0.9111676590   2.4440941704   0.5090317242
H   -5.1771388734  -2.0876087050   4.6234523132
H   -4.0076169495  -1.4354758769   5.7931700964
H   -5.7372708516  -1.0944816275   5.9810110727
*