! 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   -0.2822269599  -1.7999834558   0.5952297863
O   -0.8909393704  -0.3367092447  -1.0102911814
O    5.0907324996   2.0191646131   0.1141352768
O    3.0571157229   1.6978368977   1.0133096620
N   -2.2943666235  -0.9187696495   0.7056689147
N    4.0863658249   0.1025053072  -0.2703034969
C   -3.4385244243  -0.1505915623   0.4619988167
C   -4.6667932832   1.6328367774  -0.6183189738
C   -3.4949500726   0.8963906231  -0.4552345364
C    3.1503079777  -0.9293351245  -0.2947733434
C    0.9946803225  -1.8951089320   0.0794379614
C   -4.5690430537  -0.4588081975   1.2203880333
C   -5.7873468085   1.3147335614   0.1416714684
C    1.8488263396  -0.8091078211   0.1860068141
C   -5.7307117446   0.2734457897   1.0570958234
C   -4.6918548798   2.7821032589  -1.5824584027
C    3.5613291901  -2.1406742827  -0.8591661826
C    1.3830233515  -3.0979407146  -0.4766451641
C    2.6868417517  -3.2072353328  -0.9417279188
C   -1.1460844478  -0.9477781200  -0.0033940494
C    3.9897197283   1.3079866552   0.3479969542
C    5.1511466433   3.3168783585   0.6997748739
H   -2.6318696266   1.1574297866  -1.0479730393
H   -4.5386538856  -1.2729678806   1.9349933670
H   -6.7031726282   1.8803093055   0.0210818060
H    1.4988331172   0.1050663387   0.6384820234
H   -6.6020080780   0.0246799511   1.6491418206
H   -2.3445131601  -1.5371006048   1.5028903206
H    4.5734528340  -2.2458853887  -1.2308063880
H    0.6919466206  -3.9276780014  -0.5412066739
H   -5.7023265283   2.9929789058  -1.9317762278
H   -4.3153451929   3.6933344287  -1.1120403447
H   -4.0675557322   2.5912025598  -2.4554347041
H    3.0243544045  -4.1378354220  -1.3779730393
H    4.9531975764  -0.0824440940  -0.7539586555
H    6.1010776499   3.7395872595   0.3840825432
H    5.1268989170   3.2693438202   1.7885618508
H    4.3423511616   3.9573209310   0.3474399828
*