! 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   -2.7672603036  -0.6068492830  -1.4794917122
O   -2.4888825613   1.5565256097   1.5865038576
N   -2.3493541251  -0.1805669525   0.1061405911
C    2.0804297256  -0.5011786121  -0.4298801486
C    0.6316333030  -0.9793633669  -0.3911921252
C    3.0017702627  -1.1945982641   0.5684613211
C   -0.0617228582  -0.7253934390   0.9417316089
C    4.4733873496  -0.8216896235   0.4047728253
C   -1.5470777586  -1.0594239064   0.9448333920
C    4.7824190452   0.6477012834   0.6701814734
C    6.2668332187   0.9623601434   0.5582802185
C   -2.7298648197   1.0812619765   0.4783931054
C   -3.4375842474   1.7029403092  -0.6277340936
C   -3.5183545931   0.9132610118  -1.7109823440
H    2.0955822938   0.5802868917  -0.2656483057
H    2.4729317206  -0.6596970317  -1.4393340820
H    0.5895300642  -2.0492557294  -0.6216950152
H    0.0887029591  -0.4734051047  -1.1941637282
H    2.8964620983  -2.2783161143   0.4535894754
H    2.6891323330  -0.9668390950   1.5923562493
H    0.0745549925   0.3160162972   1.2458300608
H    0.3960859720  -1.3348083259   1.7245793579
H    4.8029788122  -1.0831255135  -0.6069202032
H    5.0722440826  -1.4351050397   1.0853942159
H   -1.9470668326  -0.9934817875   1.9564512434
H   -1.7113301755  -2.0865250104   0.6155645370
H    4.2302080634   1.2798519858  -0.0299608576
H    4.4247494317   0.9164620948   1.6691786758
H    6.6448092635   0.7335298804  -0.4399123638
H    6.4685660698   2.0168221167   0.7510124554
H    6.8520696445   0.3796434525   1.2720374080
H   -3.8449749984   2.7002348885  -0.5647567335
H   -3.9875183316   1.1364626499  -2.6577029081
*