! 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    0.1886392811  -1.5314201992   0.6700696168
O   -2.7229958653  -0.3703539666   0.1132160513
O    0.1891701427  -0.4788179756  -1.2958222507
O   -0.5752432971   2.7223473626  -2.1905361511
N   -0.4648770908   1.8824347363  -0.0752105020
N    1.4762120830   2.4613740959  -1.2599900042
N    3.5043210561   2.4091438956  -2.1100371530
C    0.2253771217   0.8502093925   0.6968762592
C   -0.2225465818   0.7806945495   2.1536260600
C   -1.9276883952   1.9178160013   0.0055031458
C    0.1751121840  -0.4605620669  -0.0906216354
C    0.0620680196   2.3510990821  -1.2335581039
C   -0.0321649668   2.1020108495   2.8823628327
C   -2.6057540118   0.7573138139  -0.6290426760
C    0.1947469247  -2.8166015933   0.0238582694
C    0.0929649273  -3.8797987625   1.0912747554
C   -3.1133958875   0.5424394811  -1.8660482658
C    1.2930214732  -3.9272704526   2.0376704552
C    2.3097308664   3.0053229797  -0.3074372718
C    2.2536864961   2.1327544838  -2.3272693231
C   -3.5686945077  -0.8102301524  -1.8858645085
C   -3.3003117415  -1.3133040013  -0.6591985510
C    3.5513090834   2.9629047805  -0.8570442139
C    1.1577660336  -5.0216541628   3.0470024631
C    1.9641940007  -6.0717757958   3.1447490264
H    1.2902061671   1.0953074450   0.7285580972
H   -1.2531739913   0.4354115485   2.2463424153
H    0.3901494449   0.0235835262   2.6430589134
H   -2.2725682472   2.8352906726  -0.4648310521
H   -2.2094607471   1.9941978212   1.0554450191
H   -0.3057676648   1.9951381278   3.9321570901
H    1.0097880254   2.4260785386   2.8508161043
H   -0.6410565779   2.9073953271   2.4697545761
H    1.1140257668  -2.9275398226  -0.5567308070
H   -0.6491926298  -2.8828768068  -0.6664837065
H    0.0018829104  -4.8379999665   0.5733753538
H   -0.8347257259  -3.7469114915   1.6557432801
H   -3.1462517366   1.2568947473  -2.6724426992
H    1.3861348408  -2.9704047010   2.5601562371
H    2.2115785362  -4.0636335636   1.4599851792
H    1.9492850118   3.3988402737   0.6282551075
H    1.8435672780   1.6773019084  -3.2148975105
H   -4.0345842432  -1.3352391752  -2.7043009289
H   -3.4763134396  -2.2741974039  -0.2020508587
H    4.4747358635   3.3098813922  -0.4204384783
H    0.3206534878  -4.9362563844   3.7356737070
H    1.8083024324  -6.8385956386   3.8931850723
H    2.8112248873  -6.2061818481   2.4809011205
*