! 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   -4.4609899519   0.7022209930   0.4257899090
O   -1.3189500338  -0.5926622977  -0.5462971673
N   -2.1957830456   1.5624599694  -0.6287918199
N   -2.0161870238   2.7004083501   0.0431013153
N   -2.3540649514   3.1164106648  -2.1289980773
C   -3.8245105740  -1.6405508446   0.7924267983
C   -3.6251393244  -0.3358947380  -0.0247628467
C   -2.2215495156   0.2808992609   0.0526701828
C   -3.1286537162  -2.8343716405   0.1318749034
C   -3.3309674712  -1.4855692211   2.2301223952
C   -5.3289417846  -1.9426369140   0.8141065534
C    0.0164140330  -0.4674126362  -0.3169650561
C   -2.4039011567   1.8235114062  -1.9224968259
C    0.6047096080   0.5564472669   0.4152282776
C    0.8145755304  -1.4622298574  -0.8749947056
C   -2.1163002479   3.6051322912  -0.8947641052
C    2.7997960632  -0.4138857858   0.0328598899
C    1.9830383078   0.5704451103   0.5810935952
C    2.1845978977  -1.4328672307  -0.6980752117
C    4.2645299320  -0.3762334909   0.2114166802
C    4.9601497638   0.8320990965   0.1395980076
C    4.9880838385  -1.5448349177   0.4560021753
C    6.3359772660   0.8713021675   0.3093035626
C    6.3641842756  -1.5056664270   0.6257889473
C    7.0442528136  -0.2974573929   0.5537021335
H   -3.8321150030  -0.5710923616  -1.0803627652
H   -1.9657291223   0.4989247308   1.0942250126
H   -3.3786728254  -2.9145510492  -0.9288278111
H   -2.0444944280  -2.8009764252   0.2174664780
H   -3.4566529303  -3.7603191258   0.6087763369
H   -3.7677274242  -0.6138353336   2.7207351478
H   -2.2438900693  -1.3987986375   2.2924937424
H   -3.6059781264  -2.3613591937   2.8215941286
H   -5.8993385565  -1.2108923576   1.3880757369
H   -5.5078217214  -2.9129764854   1.2802388178
H   -5.7516231722  -1.9908310731  -0.1935923098
H   -5.3583314748   0.5298868342   0.1276233943
H   -2.5761746908   1.0609860464  -2.6659359373
H    0.0288212766   1.3554872795   0.8613656035
H    0.3584361359  -2.2552094359  -1.4544288139
H   -2.0111831405   4.6579551634  -0.6839900235
H    2.4179361055   1.3693034872   1.1687139299
H    2.7841539876  -2.2089463670  -1.1571914441
H    4.4258909651   1.7501553046  -0.0723878602
H    4.4708144869  -2.4932848349   0.5359264400
H    6.8564062780   1.8181259813   0.2421995842
H    6.9052886075  -2.4223159522   0.8227014512
H    8.1179904078  -0.2670314400   0.6861915361
*