! 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   -0.5625477570  -2.5175223424   0.3107090729
O    2.3923058805   2.9072149769   0.1394024966
O    0.3206955849   3.6756254156  -0.2056232037
N   -0.8670590188  -0.2725926295   0.1471414040
N    1.2418090056  -1.1674753215   0.5783033266
N   -1.5808205719   1.7718817606  -0.1873725795
N    0.7680040843   1.4302917663   0.1448505110
C    3.2104493998  -2.2162648321  -0.4558856747
C    2.2430683771  -2.2032819034   0.7216331694
C   -2.2608507795  -0.3430645066  -0.0145979420
C    4.3638341400  -3.1975122576  -0.2760857114
C   -2.6950195999   0.9640272449  -0.2255680963
C   -0.4740762755   1.0481503384   0.0371841881
C   -0.0419607108  -1.4190644551   0.3485039811
C   -3.1764728097  -1.3848925856   0.0102773037
C   -4.0231984220   1.2885920006  -0.4229037418
C    3.9385677930  -4.6584671421  -0.2302022473
C   -4.5149905908  -1.0646632641  -0.1867118225
C   -4.9361898651   0.2446925284  -0.4013252482
C    1.0795310877   2.7444475506   0.0088154054
C    2.8975390945   4.2317944503   0.0191799406
H    3.6174134296  -1.2091965996  -0.5876307968
H    2.6608433810  -2.4511451285  -1.3727772852
H    2.7918016367  -2.0226896097   1.6496061803
H    1.7422428186  -3.1627504135   0.8328796338
H    5.0673684439  -3.0569924800  -1.1004456542
H    4.9165958191  -2.9468988288   0.6348919198
H    1.5440562300  -0.1947169818   0.5351540009
H   -2.8827922305  -2.4077681287   0.1737459399
H   -4.3319207966   2.3124172557  -0.5855421739
H    3.3725736984  -4.9351509240  -1.1223334588
H    4.8070716867  -5.3168359195  -0.1774985866
H    3.3152608887  -4.8833840223   0.6368659066
H   -5.2458249219  -1.8621162043  -0.1720472148
H   -5.9869252949   0.4529783327  -0.5519442741
H    2.6934522180   4.6571192606  -0.9641617702
H    2.4937217920   4.8930269235   0.7869741591
H    3.9736761885   4.1532942548   0.1525590519
H   -1.5501733677   2.7750413690  -0.3076432706
*