! 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    1.8767808873  -0.5668248703   1.6317163944
O    1.9086589987   0.7883462871   2.1365461458
O    2.3025772934  -1.6523321129   2.4840461709
O    0.8670867373   1.5015202974  -0.5779540619
O    2.2964039167   2.1800112059  -2.1611693140
O    0.7314902143  -2.7101575758  -0.0083416780
O   -2.9195308581   2.0509556861   1.8320834932
O   -5.2718112282   0.0268939274  -1.6181649291
N    3.7841298202  -1.5321192036  -0.1019345135
N    0.3135352478  -0.8094000073   1.1542923649
N    4.4000940556  -1.2849621446  -1.2481229035
N   -1.2850499048  -1.7207522210  -0.2581554796
N   -2.0823873739   0.1833144815   0.8107453345
N   -3.2782315078  -0.8593665328  -0.9362845147
C    2.8084008992  -0.6333260850   0.1354643617
C    2.8059936331   0.2569633185  -0.9312590479
C    3.8303172161  -0.2143450313  -1.7570237407
C    4.2070067676  -2.6935063094   0.6634076041
C    1.9754135477   1.4128996947  -1.2830752311
C   -0.0297225029  -1.8109755331   0.2848415756
C   -0.0447981675   2.5789814827  -0.8665523520
C   -2.2517789669  -0.7454117991  -0.1152651733
C   -0.9349363994   2.2700797161  -2.0462114098
C   -3.0373691706   1.1036260921   0.9172121811
C   -4.2185036281   0.0695785027  -0.8228021543
C   -4.1558308176   1.1043334952   0.1039375452
C   -1.8204115183   2.0101401914   2.7399832052
C   -5.3611507248  -1.0045411001  -2.5996102703
H    4.1546121711   0.1849514107  -2.7041902540
H   -0.3744969772  -0.0576034752   1.3086075741
H    3.3725120592  -3.3649338629   0.8351894876
H    4.6527391988  -2.3999804485   1.6085438603
H    4.9539094004  -3.2019252540   0.0647498140
H    0.5063284688   3.5073934769  -1.0152805927
H   -0.6306615449   2.6918626981   0.0424563694
H   -1.6877524254   3.0535010145  -2.1327736874
H   -0.3816943432   2.2342107481  -2.9834186464
H   -1.4580005823   1.3216059826  -1.9242252788
H   -4.9308307099   1.8516067015   0.1884809165
H   -1.7968293152   1.0780050803   3.3038416306
H   -0.8650426489   2.1571879082   2.2340643205
H   -1.9758706104   2.8367055157   3.4269438544
H   -5.3855116033  -1.9936946676  -2.1442902619
H   -6.2970285247  -0.8289689284  -3.1222701500
H   -4.5383244539  -0.9534136869  -3.3117365794
H   -1.4990228454  -2.4430698955  -0.9336198541
*