! 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   -1.7150568358  -1.7644989258  -0.0321005637
S   -3.5956289346   2.0561867384   0.3805907473
O   -1.4438186755  -2.2185758245   1.3130210970
O   -2.3585086928  -2.6559208013  -0.9710370115
O   -1.2071171093   2.5159220008   1.7752710259
O   -1.0340665933  -0.5230014765  -2.6160663683
O   -0.2824408180   0.4790308922   1.6791329885
O    3.5672633382  -1.1498906131   1.6505841863
N   -0.2382086820  -1.2996357173  -0.6366221812
N    1.1258460996  -0.1177651310  -2.1055697942
N    3.2510235033   0.6549514625  -1.8520483349
N    2.2911895419  -0.6825631679  -0.1748936151
N    4.4759459750   0.1412281382   0.0871566570
C   -2.6741143256  -0.2788996702  -0.0142768628
C   -2.3616837672   0.8961158233   0.6279922660
C   -3.9092727531  -0.2336656280  -0.6981282799
C   -4.5166647882   0.9772725582  -0.5547229945
C   -0.1190764061  -0.6508297709  -1.8359826409
C   -1.1703620876   1.2468593666   1.4139463111
C    2.2588841505  -0.0546587857  -1.3417097665
C    4.3404172417   0.7279547559  -1.0930433335
C    3.4261731759  -0.5555667736   0.4928244104
C    5.4925097641   1.5047873893  -1.6213388049
C   -0.1084276846   3.0141809262   2.5433465672
C    2.4913267045  -1.9326497780   2.1698729554
H   -4.3281921860  -1.0487097524  -1.2672788075
H    0.5629968743  -1.2856364782   0.0058286691
H   -5.4663123985   1.2823541837  -0.9676353221
H    5.1542880285   2.3548712372  -2.2103569003
H    6.1382430708   1.8469656753  -0.8162000370
H    6.0884879775   0.8680535746  -2.2795338023
H   -0.3116442417   4.0693248129   2.6998998908
H   -0.0417040451   2.5108930719   3.5075770374
H    0.8327471761   2.9018704441   2.0057260346
H    1.6136540438  -1.3193853351   2.3711307988
H    2.8571618878  -2.3463452460   3.1053784076
H    2.2290993862  -2.7499023004   1.4977762242
H    1.1817705651   0.3693315229  -2.9914256251
*