! 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   -0.7103935306  -2.7678281986  -0.4682035544
O    2.6185867776   2.3487612908   0.1316012175
O    0.6119250595   3.2794702431   0.4769208494
N   -0.8894749800  -0.5061602659  -0.3011362240
N    1.1592295591  -1.5143178201  -0.7542888341
N   -1.4653693090   1.5539439541   0.1754485001
N    0.8659257686   1.0500945707  -0.0921260189
C    2.7759207785  -2.9044161534   0.5057765481
C    2.1061987075  -2.6065217029  -0.8317109884
C   -2.2888689119  -0.4817866058  -0.2059486073
C    3.4464929713  -1.6995775999   1.1623460883
C   -2.6373724411   0.8336027617   0.0942491954
C   -0.4053181364   0.7664865621  -0.0650387996
C   -0.1331890801  -1.6987545623  -0.5075368550
C   -3.2711534246  -1.4460798851  -0.3718936566
C   -3.9489295876   1.2387649187   0.2506910704
C    4.4941921954  -1.0144865088   0.2956536603
C   -4.5927307667  -1.0437905555  -0.2171555293
C   -4.9303444958   0.2711178813   0.0911429330
C    1.2911051140   2.3061556332   0.1954335593
C    3.2408796364   3.5967651883   0.4096309536
H    3.5170322003  -3.6913715346   0.3357103799
H    2.0341987335  -3.3230979323   1.1917510877
H    1.6034145079  -3.4964320578  -1.2071520546
H    2.8521226257  -2.3355795929  -1.5801778023
H    2.6892736005  -0.9680793906   1.4591854567
H    3.9134020216  -2.0348009744   2.0919013333
H    1.5124390907  -0.5623271269  -0.6599550695
H   -3.0381907574  -2.4699349038  -0.6116514924
H   -4.1958041574   2.2656032899   0.4842627636
H    5.2532462890  -1.7208603107  -0.0480710473
H    4.0617319965  -0.5423277980  -0.5884346732
H    5.0056369513  -0.2276622628   0.8516130318
H   -5.3768786660  -1.7785661262  -0.3415224349
H   -5.9706291290   0.5445791547   0.2055686002
H    3.0326147790   3.9385491505   1.4243931364
H    4.3098652046   3.4264322811   0.3080292508
H    2.9379954580   4.3702466415  -0.2974625260
H   -1.3720505590   2.5391471280   0.3800618489
*