! 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    3.5841579183   1.1653282610  -0.4170614453
O    0.5193566489   1.6477323290  -0.7552708269
O    2.3611000474   0.5575178542   1.3477939113
N    0.5558787700  -0.5833033553  -0.5551501077
C    2.0002251947  -0.5322649170  -0.7799315369
C   -0.1315895159  -1.8334928613  -0.5798793926
C   -0.4317469976  -2.4038065793  -1.8229329066
C   -0.4705801407  -2.4684306120   0.6176588233
C   -0.0946752284   0.6073222947  -0.5737591954
C   -1.5938634297   0.6120870967  -0.3639765522
C    2.6785785315  -1.8765807540  -0.5451617820
C    2.6274129872   0.4732726765   0.1760807609
C   -1.0815316633  -3.6326025339  -1.8495784595
C   -1.1215706003  -3.6983017621   0.5493224818
C   -2.0347811917   1.8134125599   0.4259092949
C   -0.0491889009  -1.7227889241  -3.1029318804
C   -0.2011837312  -1.8446285047   1.9528923164
C   -1.4233777674  -4.2772740105  -0.6709053417
C   -1.5002334386   2.0566212320   1.6905579929
C   -3.0023329948   2.6803274450  -0.0671972704
C   -1.9272373900   3.1387519537   2.4433790265
C   -3.4354296294   3.7650240085   0.6864941366
C   -2.8994118437   3.9972988275   1.9437991609
C    4.3158011548   2.0901642387   0.3867440004
H    2.2057161771  -0.2083792052  -1.8041420068
H   -1.9394332282  -0.3002604245   0.1226745795
H   -2.0647404614   0.6179938956  -1.3518736985
H    3.7529429705  -1.7677229219  -0.6951026418
H    2.5148197226  -2.2468699600   0.4665306550
H    2.3330211588  -2.6325689931  -1.2483029184
H   -1.3207097878  -4.0882519435  -2.8026424060
H   -1.3922069771  -4.2056720147   1.4674454549
H   -0.4956402812  -2.2281555024  -3.9578428904
H   -0.3705288534  -0.6811921936  -3.1364507637
H    1.0316173263  -1.7296153309  -3.2587016913
H    0.6820244924  -1.2105091302   1.9555536449
H   -1.0445982359  -1.2237865476   2.2674631141
H   -0.0734906588  -2.6091301423   2.7188275655
H   -1.9273037500  -5.2346957534  -0.7054208483
H   -0.7375683085   1.3998287677   2.0946786142
H   -3.4257099985   2.5081601175  -1.0496235163
H   -1.4995986235   3.3140451256   3.4222471682
H   -4.1915680370   4.4287323665   0.2870606470
H   -3.2339815268   4.8419210004   2.5321870197
H    5.0482663321   2.5464270489  -0.2735101327
H    4.8334429425   1.5904434479   1.2057038433
H    3.6653899127   2.8664149512   0.7901924290
*