! 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    3.3803021924   1.8046861717   1.5248913926
O    1.2147284909   0.3780258862   1.2736260269
N    1.9939033431  -0.9633873594  -0.4469342604
N    2.4921875523  -2.0426423684   0.1622289973
N    1.3729848406  -2.6321222012  -1.6851698444
C    4.4791485890   1.1201058003  -0.4655542380
C    3.4826131227   0.7159997027   0.6447444124
C    2.0667023115   0.3480242128   0.1509729778
C    4.0529752957   2.4148996104  -1.1619808719
C    5.8446311884   1.3392296834   0.1954739546
C    4.6415314858   0.0180592206  -1.5148687403
C   -0.1252659833   0.3099424113   0.9949787581
C    1.3143984635  -1.3330578171  -1.5395893632
C   -0.7870870848   1.3978804556   0.4424933671
C   -0.8178657074  -0.8556883385   1.2837044269
C    2.1038369764  -3.0164743921  -0.6174039234
C   -2.8599604898   0.1445728081   0.4480501819
C   -2.1423416850   1.3094999257   0.1719962625
C   -2.1758835071  -0.9300673762   1.0166000636
C   -4.3010697759   0.0520377030   0.1391975077
C   -4.8472224250  -1.1303856490  -0.3633422234
C   -5.1477714023   1.1450708770   0.3321513009
C   -6.1980769018  -1.2169157091  -0.6646023839
C   -6.4985984992   1.0587114432   0.0302433861
C   -7.0296249530  -0.1224312494  -0.4699395138
H    3.8890326881  -0.1660420710   1.1595640469
H    1.7215302777   1.0522393564  -0.6132717238
H    4.0037273523   3.2593059573  -0.4744752379
H    4.7754391684   2.6715145527  -1.9396948812
H    3.0821240521   2.3297967755  -1.6558374146
H    6.5916267321   1.5916401060  -0.5601072012
H    6.1912640009   0.4368260510   0.7056550324
H    5.8302327969   2.1502884900   0.9230363463
H    3.7674397074  -0.0955331720  -2.1562498361
H    4.8636561454  -0.9520523329  -1.0660007273
H    5.4760685284   0.2663207407  -2.1736413579
H    2.8982663359   1.5301909849   2.3111097147
H    0.8131035511  -0.6305668997  -2.1877899754
H   -0.2521518010   2.3141057833   0.2236645645
H   -0.3007032708  -1.6983904149   1.7250510595
H    2.3552479166  -4.0452168108  -0.4110513824
H   -2.6398297236   2.1586359747  -0.2794175840
H   -2.7072786073  -1.8395025210   1.2670292508
H   -4.2083678018  -1.9863649628  -0.5432871720
H   -4.7543775700   2.0680859165   0.7402327691
H   -6.5995280305  -2.1405728058  -1.0613189881
H   -7.1390668563   1.9160213719   0.1930817490
H   -8.0835107531  -0.1893378040  -0.7070259353
*