! 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    1.6830467679  -1.6049092746  -0.3429643425
O    3.7600649427   0.6559968746   0.1529669395
O   -0.2035224505   1.6636607670  -0.9938117693
N   -0.8734444745  -0.1967814000   0.1277765989
C    3.2797083251  -1.7077065768   0.4834217467
C    4.2049085813  -0.6696010701  -0.1024923914
C    1.4592239493   0.1495940232  -0.2269731150
C    2.4695826022   1.0106147926   0.0230627765
C    0.0658397038   0.6252320834  -0.4066710310
C    2.3327187546   2.4783177963   0.2665795421
C   -2.2678969443  -0.1101533234   0.0706482684
C   -2.9755442305  -1.1943932125   0.5976835613
C   -2.9780694352   0.9682997906  -0.4587684050
C   -4.3587223992  -1.2058749939   0.5938907740
C   -4.3669748327   0.9409380363  -0.4568076116
C   -5.0678965960  -0.1355652710   0.0639341035
H    3.6786821163  -2.7026639269   0.2911056521
H    3.1669203399  -1.5839223939   1.5606124279
H    5.1895167148  -0.7368378087   0.3586982792
H    4.3198482502  -0.8223227230  -1.1774034821
H    2.9737782943   2.7637605612   1.1012945300
H    1.3194168652   2.7846416226   0.4991329392
H    2.6648603083   3.0427109547  -0.6069990921
H   -0.5223766952  -1.0015057454   0.6291542578
H   -2.4352752999  -2.0376305755   1.0121151812
H   -2.4699881641   1.8264959004  -0.8649191027
H   -4.8821897615  -2.0578800390   1.0070077556
H   -4.9028394600   1.7849424666  -0.8712308886
H   -6.1494138861  -0.1416287818   0.0594450750
*