! 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 "1-OCTANOL"
end
*xyz 0 1
S   -1.6927741099  -1.7372471615   0.0105648620
S   -3.6135971177   2.0679449084   0.3664409131
O   -1.4116910271  -2.1357586611   1.3719420893
O   -2.3448575927  -2.6650257298  -0.8873520780
O   -1.3050259390   2.5210632226   1.8977206327
O   -1.0045509440  -0.6006213145  -2.6309968419
O   -0.2431770549   0.5715548888   1.6091311142
O    3.5549522090  -1.1192417000   1.6817085515
N   -0.2191647370  -1.3060605848  -0.6204048860
N    1.1607843058  -0.2027882558  -2.1315174481
N    3.2924742704   0.5618945617  -1.8872277209
N    2.3053387801  -0.7051235845  -0.1729761705
N    4.4963081027   0.1023787939   0.0798466496
C   -2.6523681779  -0.2526912519  -0.0191667383
C   -2.3687581815   0.9246801741   0.6328604133
C   -3.8732691184  -0.2207437555  -0.7289551835
C   -4.4980645350   0.9827357280  -0.5968312235
C   -0.0926969764  -0.7074392853  -1.8441314436
C   -1.1887162007   1.2933083223   1.4276429045
C    2.2886644646  -0.1190527038  -1.3616828244
C    4.3765746822   0.6487572974  -1.1213018607
C    3.4342776652  -0.5662089402   0.5012758440
C    5.5411626421   1.3949518056  -1.6666627632
C   -0.2063381946   3.0435430375   2.6512317147
C    2.4581791364  -1.8608814485   2.2197970235
H   -4.2715662847  -1.0401116461  -1.3064903779
H    0.5835057790  -1.2718647118   0.0200950105
H   -5.4411581470   1.2774969786  -1.0315577896
H    5.2161103126   2.2432227155  -2.2659076354
H    6.1977971802   1.7362186405  -0.8701011688
H    6.1199426735   0.7376560746  -2.3197952874
H    0.6948679181   3.1009359443   2.0409903684
H   -0.5031145719   4.0438204962   2.9517501110
H   -0.0106654219   2.4411241365   3.5376641939
H    2.1836650636  -2.6961244057   1.5754344709
H    1.5935265720  -1.2214490218   2.3922505855
H    2.8089704066  -2.2484505157   3.1720240225
H    1.2248168840   0.2492686739  -3.0352033642
*