! 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   -0.0985665209  -1.1141561042   0.3494252047
O   -3.7828163222   0.4697037039  -0.0111309623
O   -1.7765242137  -1.0432520969   1.8277749180
O    0.2990557568   1.2688012413  -2.1449866482
N   -0.5702857625   1.5822576027  -0.0618270600
N    1.7419622666   1.3675419638  -0.4043494192
N    3.8556599149   0.7879955584  -0.2104509282
C   -0.5520853247   0.9845057420   1.2762992924
C   -1.4038197793   1.7415110608   2.2849774318
C   -1.8881175438   1.8517683721  -0.6369056240
C   -0.9154366847  -0.4999496578   1.1874207953
C    0.4382273370   1.3833141477  -0.9489643686
C   -0.9847917129   3.1958205801   2.4293793041
C   -2.7282691127   0.6386363558  -0.8427009570
C   -0.2688557367  -2.5193964597   0.1137401856
C    0.9546002978  -3.0220637779  -0.6170589184
C   -2.6596952387  -0.4056390842  -1.7062520405
C    2.2298973757  -2.9857548567   0.2266375362
C    2.2707786879   2.1530282428   0.5976667285
C    2.7527579841   0.5752420631  -0.8607978592
C   -3.7396363285  -1.2751937130  -1.3729227313
C   -4.3818230025  -0.6905799184  -0.3350492895
C    3.5713627775   1.7781345023   0.6956861947
C    3.4009203774  -3.5574633452  -0.5066689361
C    4.5193598006  -2.8999644695  -0.7895655273
H    0.4726266470   1.0034171653   1.6524334979
H   -2.4659261899   1.6703289608   2.0476934353
H   -1.2822282098   1.2387926087   3.2456458181
H   -1.7443618020   2.3764303670  -1.5786193844
H   -2.4113980885   2.5489218571   0.0170364439
H   -1.6062352505   3.6970550386   3.1712327430
H    0.0506115698   3.2813807876   2.7637020618
H   -1.0794197886   3.7562494495   1.4980334676
H   -1.1713894786  -2.6701525081  -0.4831110150
H   -0.3979399016  -3.0456726072   1.0623439789
H    1.0930422347  -2.4571040785  -1.5433162773
H    0.7448817016  -4.0522575048  -0.9176502199
H   -1.9237457113  -0.5414296736  -2.4821814227
H    2.0580969033  -3.5680003697   1.1389634044
H    2.4563435030  -1.9653549903   0.5436646570
H    1.7038263086   2.9162526181   1.1027560192
H    2.6093904776  -0.1436077046  -1.6523935450
H   -4.0021449823  -2.2076421941  -1.8458966396
H   -5.2482924871  -0.9679473897   0.2438739121
H    4.3205482586   2.1721828874   1.3641834979
H    3.3013493855  -4.5912485515  -0.8295921721
H    5.3295657802  -3.3744012072  -1.3295788079
H    4.6702957049  -1.8671478030  -0.4939962888
*