! 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
O   -3.7450502311  -1.1232934918  -1.2897508955
O   -1.0773929552  -1.0789109094  -0.4611391612
N   -2.1515694851   0.9870932584  -0.4512757526
N   -2.0690974081   2.0986036387   0.2883315691
N   -2.2303633391   2.6144458865  -1.8811955816
C   -4.5076668990  -0.7488554196   1.0203817274
C   -3.3614616048  -1.1467276029   0.0610226401
C   -2.0747952767  -0.3231051704   0.1696186522
C   -5.0304772320   0.6681590745   0.7912544490
C   -5.6559922737  -1.7371573881   0.7856326607
C   -4.0366367248  -0.8983012946   2.4680580980
C    0.2346934648  -0.7832008774  -0.2677155608
C   -2.2410155058   1.3110039530  -1.7473265034
C    1.1373174129  -1.6086548167  -0.9340067259
C    0.7136571705   0.2484252954   0.5310344876
C   -2.1289768952   3.0472454776  -0.6080444017
C    3.0027927699  -0.3772516915   0.0003313798
C    2.4969471212  -1.4065322947  -0.7979800607
C    2.0834822830   0.4377690972   0.6545195513
C    4.4559363731  -0.1609345810   0.1437307331
C    5.0009110731   0.2583317988   1.3592568566
C    5.3221330280  -0.3682385547  -0.9318128316
C    6.3653763645   0.4655357088   1.4943250938
C    6.6873338554  -0.1653583642  -0.7957585495
C    7.2157325337   0.2532576559   0.4177694509
H   -3.0590525210  -2.1607338403   0.3610535021
H   -1.8367217184  -0.1446304880   1.2205991018
H   -4.3207444383   1.4321601524   1.1073299777
H   -5.2801649431   0.8483514807  -0.2556457972
H   -5.9423196735   0.8247861762   1.3718468340
H   -6.1170838155  -1.6153960253  -0.1964923198
H   -6.4456562070  -1.5793664521   1.5223636215
H   -5.3289969549  -2.7762212507   0.8799853918
H   -3.2850675422  -0.1574059087   2.7468543890
H   -3.6148533685  -1.8882470615   2.6599989742
H   -4.8744011370  -0.7644951989   3.1546354235
H   -4.2596737851  -1.9118968779  -1.4840378392
H   -2.2968424994   0.5881091814  -2.5434654762
H    0.7678311122  -2.4191532636  -1.5497846977
H    0.0579251583   0.9294442356   1.0553424426
H   -2.0915820762   4.0905696444  -0.3359627094
H    3.1727016023  -2.0803412839  -1.3096854952
H    2.4282260496   1.2635951130   1.2640894536
H    4.3577126010   0.4046890527   2.2182207289
H    4.9272187623  -0.6722046646  -1.8933981773
H    6.7655726542   0.7862185096   2.4476712304
H    7.3390316455  -0.3266356990  -1.6449472848
H    8.2808499826   0.4137352711   0.5233292655
*